Chemical Engineering › Fluid Flow and Transfer Processes

Thermodynamic properties of mixtures

Works Count: 50323

Wikipedia

Description

This cluster of papers focuses on the thermodynamic properties, such as density, viscosity, surface tension, and excess molar volumes, of various liquid mixtures including binary and aqueous solutions. The research also explores the interactions and hydrogen bonding in these mixtures.

Keywords

Density; Viscosity; Surface Tension; Binary Mixtures; Thermodynamic Properties; Excess Molar Volumes; Refractive Indices; Speed of Sound; Hydrogen Bonding; Aqueous Solutions

Protein denaturation. C. Theoretical models for the mechanism of denaturation.

1970-01-01

Charles Tanford

This chapter reviews theoretical models that may be constructed and equations that may be derived from them to understand the process of protein denaturation. Given that the native state is … This chapter reviews theoretical models that may be constructed and equations that may be derived from them to understand the process of protein denaturation. Given that the native state is stable under physiological conditions, the question arises whether the effects of environmental changes on the equilibrium between native and denatured states can be predicted, so as to account for the loss of stability of the native state and the appearance of different denatured states under specified conditions. This question involves not the absolute values for the free energies and other thermodynamic parameters for denaturation processes, but the changes in these parameters, along with changes in environmental variables. These changes can be predicted semiquantitatively. Furthermore, one can account both for the products formed under different conditions and for the character of the transitions from native to denatured state, at least for the simple proteins that have been studied in detail.

On the Conformational Stability of Globular Proteins

1965-10-01

Peter H. von Hippel , Kwok-Ying Wong

This article describes research into the conformational stability of globular proteins -- specifically the effects of various electrolytes and nonelectrolytes on the thermally induced structural transition in ribonuclease. Optical rotatory … This article describes research into the conformational stability of globular proteins -- specifically the effects of various electrolytes and nonelectrolytes on the thermally induced structural transition in ribonuclease. Optical rotatory methods were used to measure transition parameters including: melting temperature (T m ), the size of the transition (DELTA(alpha)), its breadth, and the specific optical rotation and optical rotary dispersion of the pre- and post-transition compounds. Structural perturbants investigated were neutral salts (with and without ethylene glycol), urea and the guanidinium salts, the tetraalkylammonium ions and the alcohols. Physicochemical instrumental analysis methods used in the study include polarimetry, viscometry, ultraviolet (UV) spectroscopy, short column sedimentation (weight average molecular weights); spectrophotometry and interferometry were used to characterize the bovine pancreatic ribonuclease used for most of the experiments.

Intrinsic viscosities and unperturbed dimensions of long chain molecules

1963-01-01

Michio Kurata , W. H. Stockmayer

Viscosity and Density of Aqueous Solutions of Urea and Guanidine Hydrochloride

1966-07-01

Kazuo Kawahara , Charles Tanford

Densities and viscosities of aqueous solutions of urea and guanidine hydrochloride at 25° have been measured, and equations are presented which describe their variation with concentration. Densities and viscosities of … Densities and viscosities of aqueous solutions of urea and guanidine hydrochloride at 25° have been measured, and equations are presented which describe their variation with concentration. Densities and viscosities of similar solutions containing additional solutes (buffers, NaCl, β-mercaptoethanol) have been measured, and the possibility of predicting these results from information on solutions containing each solute separately is discussed.

NBS/NRC Steam Tables: Thermodynamic and Transport Properties and Computer Programs for Vapor and Liquid States of Water in SI Units,

1984-01-01

Lester Haar , J. S. Gallagher , G. S. Kell

Abstract : Contents of this document include: Thermodynamic Property Values-Saturation(Temperature); Saturation(Pressure); Compressed Water and Superheated Steam; Critical Region:Isochores for or = + subscripts; Specific Heat Capacity at Constant Pressure; Speed … Abstract : Contents of this document include: Thermodynamic Property Values-Saturation(Temperature); Saturation(Pressure); Compressed Water and Superheated Steam; Critical Region:Isochores for or = + subscripts; Specific Heat Capacity at Constant Pressure; Speed of Sound; Transport and other Thermophysical Property Values-Viscosity; Thermal Conductivity; Prandtl Number; Dielectric constant; Properties for Coexisting Phases: Viscosity, Thermal Conductivity, Prandtl Number, Dielectric Constant Surface Tension; The Helmholtz Function; Computer Programs for Thermodynamic Property Calculations; Equations for Transport and other Thermophysical Properties.

The Solubility of Amino Acids and Related Compounds in Aqueous Urea Solutions

1963-12-01

Yasuhiko Nozaki , Charles Tanford

On Interaction between Two Bodies Immersed in a Solution of Macromolecules

1954-07-01

Shô Asakura , Fumio Oosawa

First Page First Page

On the Rotational Diffusion of Molecules

1966-03-01

Roy G. Gordon

The Debye model of rotational diffusion by small angular steps is generalized to allow molecular reorientation through angular steps of arbitrarily large size. The generalized diffusion models are found to … The Debye model of rotational diffusion by small angular steps is generalized to allow molecular reorientation through angular steps of arbitrarily large size. The generalized diffusion models are found to give a rather accurate representation of molecular reorientation in liquids and gases, as observed in the infrared and Raman spectra of simple molecules. One interesting feature of both the theoretical and experimental correlation functions is that the approach to rotational equilibrium often takes the form of a damped oscillation, rather than the monotonic decay which is usually assumed.

Alkali halides in water: Ion–solvent correlations and ion–ion potentials of mean force at infinite dilution

1986-05-15

B. Montgomery Pettitt , Peter J. Rossky

Using the specialization of the extended RISM equation to infinitely dilute systems, we have calculated correlation functions and interionic potentials of mean force for a set of models corresponding to … Using the specialization of the extended RISM equation to infinitely dilute systems, we have calculated correlation functions and interionic potentials of mean force for a set of models corresponding to the first few alkali halides in water. From the results obtained at infinite dilution we calculate the lowest order corrections to the solution properties of the ions. Higher concentrations are explored by using the interionic potentials of mean force at infinite dilution as effective solvent mediated pair potentials. Our results indicate that certain thermodynamic properties, such as the mean activity coefficients and osmotic pressures, are quite sensitive to the details of both the theory and the potential models.

Group‐contribution estimation of activity coefficients in nonideal liquid mixtures

1975-11-01

Aage Fredenslund , Russell L. Jones , John M. Prausnitz

Abstract A group‐contribution method is presented for the prediction of activity coefficients in nonelectrolyte liquid mixtures. The method combines the solution‐of‐functional‐groups concept with a model for activity coefficients based on … Abstract A group‐contribution method is presented for the prediction of activity coefficients in nonelectrolyte liquid mixtures. The method combines the solution‐of‐functional‐groups concept with a model for activity coefficients based on an extension of the quasi chemical theory of liquid mixtures (UNIQUAC). The resulting UNIFAC model ( UNI QUAC F unctional‐group A ctivity C oefficients) contains two adjustable parameters per pair of functional groups. By using group‐interaction parameters obtained from data reduction, activity coefficients in a large number of binary and multicomponent mixtures may be predicted, often with good accuracy. This is demonstrated for mixtures containing water, hydrocarbons, alcohols, chlorides, nitriles, ketones, amines, and other organic fluids in the temperature range 275° to 400°K.

Raman Spectral Studies of Water Structure

1964-06-01

G. E. Walrafen

Raman frequencies and polarizations and infrared frequencies of water and heavy water have been obtained, and the intermolecular vibrations of water have been related to a five-molecule hydrogen-bonded C2v model … Raman frequencies and polarizations and infrared frequencies of water and heavy water have been obtained, and the intermolecular vibrations of water have been related to a five-molecule hydrogen-bonded C2v model consistent with x-ray data. Observed variations of the integrated Raman intensity of the 175-cm—1 hydrogen-bond-stretching vibration, with variations of temperature, have been interpreted in terms of the five-molecule model. That interpretation leads to reasonable values for the enthalpy of hydrogen-bond formation. Effects of electrolyte addition on the intensity of the 175-cm—1 band are also described.

Viscosities of binary liquid mixtures

1966-01-01

R. J. Fort , W. R. Moore

Viscosities at 25°C have been measured at different molar concentrations for fourteen binary liquid systems representing different types and degrees of interaction between unlike components. Excess viscosities tend to become … Viscosities at 25°C have been measured at different molar concentrations for fourteen binary liquid systems representing different types and degrees of interaction between unlike components. Excess viscosities tend to become less negative and then increasingly positive as the strength of the interaction between unlike molecules increases and the excess viscosity is approximately proportional to the strength of the interaction. Some expressions describing viscosities of binary liquid mixtures in terms of those of the components and a parameter attributed to interaction between them are examined. The parameter d in the expression ln η=x1 ln η1+x2 ln η2+x1x2d appears to be a useful measure of the strength of the interaction.

Analysis of data from the analytical ultracentrifuge by nonlinear least-squares techniques

1981-12-01

Michael L. Johnson , John J. Correia , David A. Yphantis +1 more

View PDF Chat

Dielectric constants of heterogeneous mixtures

1965-03-01

H. Looyenga

On the dispersion of a solute in a fluid flowing through a tube

1956-04-10

R. Aris

Sir Geoffrey Taylor has recently discussed the dispersion of a solute under the simultaneous action of molecular diffusion and variation of the velocity of the solvent. A new basis for … Sir Geoffrey Taylor has recently discussed the dispersion of a solute under the simultaneous action of molecular diffusion and variation of the velocity of the solvent. A new basis for his analysis is presented here which removes the restrictions imposed on some of the parameters at the expense of describing the distribution of solute in terms of its moments in the direction of flow. It is shown that the rate of growth of the variance is proportional to the sum of the molecular diffusion coefficient, D, and the Taylor diffusion coefficient Ka2U2/D, where U is the mean velocity and a is a dimension characteristic of the cross-section of the tube. An expression for k is given in the most general case, and it is shown that a finite distribution of solute tends to become normally distributed.

Structure of Water and Hydrophobic Bonding in Proteins. I. A Model for the Thermodynamic Properties of Liquid Water

1962-06-15

George Némethy , Harold A. Scheraga

The thermodynamic parameters of liquid water are derived by means of a statistical thermodynamic treatment, based on the ``flickering cluster'' model proposed by Frank and Wen. Various models proposed for … The thermodynamic parameters of liquid water are derived by means of a statistical thermodynamic treatment, based on the ``flickering cluster'' model proposed by Frank and Wen. Various models proposed for the structure of liquid water are reviewed, and the advantages of the Frank—Wen model are pointed out. The hydrogen-bonded ice-like clusters of H2O molecules in equilibrium with non-hydrogen-bonded liquid are described quantitatively in terms of the molecular species participating in different numbers of hydrogen bonds in the clusters. Equations expressing the mole fractions of the various species in terms of the average cluster size are derived. The partition function derived for the description of liquid water is based on a distribution of the H2O molecules over five energy levels, corresponding to four, three, two, one, and no hydrogen bonds per molecule. The most probable values of the average cluster size, the mole fraction of non-hydrogen-bonded water, and the thermodynamic parameters are obtained from the partition function. The energy of the hydrogen bond and the molecular ``free volume'' of the unbonded molecules are introduced as adjustable parameters; they are shown to have physically reasonable magnitudes. The average cluster size ranges from 91 to 25 H2O molecules over the temperature range from 0° to 70°C, with the mole fraction of non-hydrogen-bonded molecules increasing from 0.24 to 0.39 over the same range of temperature. The calculated values of the free energy, enthalpy, and entropy of liquid water in this temperature range agree with experimental data to within an error of less than 3%. The calculated temperature dependence of cv is too large. The calculated results agree well with the radial distribution curve derived from x-ray diffraction data. The compressibility and the thermal expansion are considered in terms of two contributing forms in the liquid: the hydrogen-bonded clusters and the more closely packed molecules. The P—V—T data derived for the close-packed species from the model and from experimental data are shown to have physically reasonable magnitudes. Several other properties are discussed qualitatively on the basis of the model. The model can also be extended to provide an explanation of the properties of aqueous solutions of nonpolar substances.

Molecular Motion in Infrared and Raman Spectra

1965-08-15

Roy G. Gordon

It is suggested that Fourier transformation of infrared and Raman band shapes reveals the meaning of the spectrum in terms of molecular rotation much more clearly than does the usual … It is suggested that Fourier transformation of infrared and Raman band shapes reveals the meaning of the spectrum in terms of molecular rotation much more clearly than does the usual frequency shape. By looking at the time dependence directly, one may separately examine the molecular motion at short and long times The motion at short times may be analyzed directly in terms of the molecular dynamics, by the use of a power series in the time, whereas the behavior at long times is best examined by statistical arguments. This kind of analysis is illustrated by several examples, including the spectra of liquid CO and CH4.

Upper and lower critical solution temperatures in poly (ethylene glycol) solutions

1976-08-01

Susumu Saeki , N. Kuwahara , Mitsuo Nakata +1 more

Dielectric Relaxation in Glycerol, Propylene Glycol, and n-Propanol

1951-12-01

D. W. Davidson , Robert H. Cole

Complex dielectric constants have been measured at frequencies from below 20 c/s to 5 mc/s over the temperature range −40° to −75°C in glycerol, −45° to −90° in propylene glycol, … Complex dielectric constants have been measured at frequencies from below 20 c/s to 5 mc/s over the temperature range −40° to −75°C in glycerol, −45° to −90° in propylene glycol, and −80° to −140° in n-propanol. The results for n-propanol are described by the Debye equation, but the values for the other two require a modified equation corresponding to a broader range of dispersion at higher frequencies. In all three liquids, evidence is found for a second dispersion region at still higher frequencies, which accounts for much of the difference between the radio frequency and optical dielectric constant. The relaxation times are quantitatively described over wide ranges by an empirical rate equation of a form which also fits viscosity data. The significance of the various results is discussed.

View PDF Chat

Thermodynamic and Conformational Properties of Polystyrene. I. Light-Scattering Studies on Dilute Solutions of Linear Polystyrenes

1966-06-15

G. C. Berry

The results of an extensive study of some dilute solution properties of a series of linear, homogeneous (anionically prepared) polystyrenes (4.8&lt;10−4M&lt;440) over a wide temperature interval (10°&lt;T&lt;110°C) in decalin and … The results of an extensive study of some dilute solution properties of a series of linear, homogeneous (anionically prepared) polystyrenes (4.8&lt;10−4M&lt;440) over a wide temperature interval (10°&lt;T&lt;110°C) in decalin and toluene are described. The data are used to obtain detailed comparisons among the second virial coefficient A2, the mean-square molecular radius 〈s2〉, the molecular weight M, and the temperature. The empirical correlations thus obtained are compared to theoretical predictions. In particular, it is found that A2M½(〈s2〉/M)0−32 and α2=〈s2〉/〈s2〉0 are each single-valued functions of the interaction parameter z=B(〈s2〉0/M)0−32M½, when B is assumed to have the temperature dependence B=B0[1—(Θ/T)]. Certain theoretical predictions for the dependence of A2M½/α3 on z/α3 are found to adequately describe the form of the observed behavior and can be used as the basis for a satisfactory empirical relation. The observed dependence of α2 on z is satisfactorily predicted by recent calculations of Flory and Fisk. It is expected that the correlations given among A2, α2, and z will be valid for any flexible, nonionic polymer.

The nature of the association equilibria and hydrophobic bonding in aqueous solutions of association colloids

1967-08-01

Pasupati Mukerjee

An analytic structure factor for macroion solutions

1981-01-01

John B. Hayter , J. Penfold

We assume the time-averaged structure of a macroion solution to be determined only by the repulsive screened Coulomb pair potential between finite macroions. The counter ions and solvent are treated … We assume the time-averaged structure of a macroion solution to be determined only by the repulsive screened Coulomb pair potential between finite macroions. The counter ions and solvent are treated as a uniform neutralizing background which determines the screening of the potential. We slove the Ornstein-Zernike equation in the mean spherical approximation to obtain closed analytic forms for the direct correlation function c(r) and the structure factor S(Q). In the zero charge limit, the Percus-Yevick hard sphere solution is recovered. As charge is added to the macroions at given volume fraction, the isothermal compressibility decreases and S(Q) shows increasing structure, eventually exhibiting solid-like behaviour. The results provide a useful model basis for studying interacting colloidal systems, and finite ion screened one component plasmas in general.

Exact Solution of the Mean Spherical Model for Fluids of Hard Spheres with Permanent Electric Dipole Moments

1971-11-01

M. S. Wertheim

The mean spherical model is solved in closed form for a fluid of hard spheres with permanent electric dipole moments. Both the pair distribution function g(12) and the direct correlation … The mean spherical model is solved in closed form for a fluid of hard spheres with permanent electric dipole moments. Both the pair distribution function g(12) and the direct correlation function c(12) consist of a spherically symmetric term and two other terms with different dependences on the orientations of the two dipole moments. The spherically symmetric part is the solution of the Percus-Yevick equation for hard spheres. The angle-dependent terms satisfy two coupled integral equations, which can be decoupled by appropriate changes of the dependent variables. The solutions are expressed in terms of the solution of the Percus-Yevick equation for hard spheres for both positive and negative densities. The effect on g(12) of the finite size of the sample is calculated for the case of a sphere. The correction term in g(12) is found to be of order 1/𝒱, where 𝒱 is the volume of the sample. It is a function not only of the relative distance vector of the two molecules, but also of their positions in the sample. The contribution to the polarization is, nevertheless, constant throughout the sample, in agreement with classical electrostatics. The dielectric constant ε, calculated by Kirkwood's formula, is obtained in closed form. It is a function of a single variable which does not contain the hard sphere diameter.

Structure of Water and Hydrophobic Bonding in Proteins. II. Model for the Thermodynamic Properties of Aqueous Solutions of Hydrocarbons

1962-06-15

George Némethy , Harold A. Scheraga

The model proposed in the preceding paper for the theoretical derivation of the thermodynamic parameters of liquid water is extended to a treatment of the structure and the thermodynamic behavior … The model proposed in the preceding paper for the theoretical derivation of the thermodynamic parameters of liquid water is extended to a treatment of the structure and the thermodynamic behavior of aqueous solutions of hydrocarbons. It is shown that the net intermolecular interaction energies of the solute with non-hydrogen-bonded water molecules differ from the interaction energies with the water molecules participating in the formation of hydrogen-bonded clusters. The differences are reflected in a change of the coordination number of the hydrogen-bonded water molecules near the solute. As a result, the amount of hydrogen bonding of the water in the immediate neighborhood of the solute is increased over its average value in pure water. The hydrogen-bonded clusters extend around part of the solute molecule, resulting in the formation of an incomplete cage. Equations are derived, expressing the mole fractions of molecular species of water having various numbers of hydrogen bonds within the first layer next to the solute. The partition function derived earlier for liquid water is modified in order to describe the water in this first layer. It is used to compute the contribution of the structural changes of water in this layer to the total free energy of solution. The contribution of the solute to the free energy is estimated in terms of changes in molecular configuration and van der Waals interactions when the solute is transferred from a nonpolar environment into water. The number of water molecules in the first layer surrounding the hydrocarbon, and the magnitude of the various intermolecular interaction energies, are introduced as variable parameters; their values used in the computations are shown to be of physically reasonable magnitude. The standard free energies, enthalpies, and entropies of solution are calculated for the normal saturated aliphatic hydrocarbons containing 1 to 8 carbon atoms, and for benzene and several of its homologs within the temperature range from 0° to 70°C. Observed values available for the same quantities in the literature are summarized and analyzed. The calculated thermodynamic parameters are shown to be in good agreement with the limited number of experimental data. The model also explains the unusually high heat capacity of the solutions discussed; the values calculated are in fair agreement with the available experimental data. The use of the term ``increased ice-likeness'' for the characterization of the changes occurring in the formation of aqueous solutions of nonpolar substances is shown to be justified on the basis of the model. The volume changes of solution are derived semiquantitatively, and an estimate of the volume change is given. Possible extensions of the method to other classes of nonpolar solutes are indicated.

The Scattering of Light and the Radial Distribution Function of High Polymer Solutions

1948-12-01

Bruno H. Zimm

A radial distribution function of polymer segments in a solution of a high polymer may be defined as a quantity proportional to the density of segments at a given distance … A radial distribution function of polymer segments in a solution of a high polymer may be defined as a quantity proportional to the density of segments at a given distance from some given segment. An approximate expression is derived for this function for dilute solutions of chain molecules of moderate degrees of polymerization. By Fourier inversion a simple expression for the intensity of light scattering, as a function of angle and concentration, may be obtained.

A simple empirical model describing the thermodynamics of hydration of ions of widely varying charges, sizes, and shapes

1994-08-01

Yizhak Marcus

Relative partition coefficients for organic solutes from fluid simulations

1990-02-01

William L. Jorgensen , James M. Briggs , Martín Contreras

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTRelative partition coefficients for organic solutes from fluid simulationsWilliam L. Jorgensen, James M. Briggs, and M. Leonor. ContrerasCite this: J. Phys. Chem. 1990, 94, 4, 1683–1686Publication Date … ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTRelative partition coefficients for organic solutes from fluid simulationsWilliam L. Jorgensen, James M. Briggs, and M. Leonor. ContrerasCite this: J. Phys. Chem. 1990, 94, 4, 1683–1686Publication Date (Print):February 1, 1990Publication History Published online1 May 2002Published inissue 1 February 1990https://pubs.acs.org/doi/10.1021/j100367a084https://doi.org/10.1021/j100367a084research-articleACS PublicationsRequest reuse permissionsArticle Views1798Altmetric-Citations473LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access options Get e-Alerts

Dielectric Relaxation in Glycerine

1950-10-01

D. W. Davidson , Robert H. Cole

View PDF Chat

Determination of water diffusion coefficients in perfluorosulfonate ionomeric membranes

1991-07-01

Thomas A. Zawodzinski , Michal Neeman , Laurel O. Sillerud +1 more

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTDetermination of water diffusion coefficients in perfluorosulfonate ionomeric membranesThomas A. Zawodzinski Jr., Michal Neeman, Laurel O. Sillerud, and Shimshon GottesfeldCite this: J. Phys. Chem. 1991, 95, 15, … ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTDetermination of water diffusion coefficients in perfluorosulfonate ionomeric membranesThomas A. Zawodzinski Jr., Michal Neeman, Laurel O. Sillerud, and Shimshon GottesfeldCite this: J. Phys. Chem. 1991, 95, 15, 6040–6044Publication Date (Print):July 1, 1991Publication History Published online1 May 2002Published inissue 1 July 1991https://pubs.acs.org/doi/10.1021/j100168a060https://doi.org/10.1021/j100168a060research-articleACS PublicationsRequest reuse permissionsArticle Views6544Altmetric-Citations824LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access options Get e-Alerts

Thermodynamics of electrolytes. II. Activity and osmotic coefficients for strong electrolytes with one or both ions univalent

1973-09-01

Kenneth S. Pitzer , Guillermo Mayorga

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTThermodynamics of electrolytes. II. Activity and osmotic coefficients for strong electrolytes with one or both ions univalentKenneth S. Pitzer and Guillermo MayorgaCite this: J. Phys. Chem. 1973, … ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTThermodynamics of electrolytes. II. Activity and osmotic coefficients for strong electrolytes with one or both ions univalentKenneth S. Pitzer and Guillermo MayorgaCite this: J. Phys. Chem. 1973, 77, 19, 2300–2308Publication Date (Print):September 1, 1973Publication History Published online1 May 2002Published inissue 1 September 1973https://pubs.acs.org/doi/10.1021/j100638a009https://doi.org/10.1021/j100638a009research-articleACS PublicationsRequest reuse permissionsArticle Views6123Altmetric-Citations1514LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsSupporting Info (1)»Supporting Information Supporting Information Get e-Alerts

View PDF Chat

An extended rism equation for molecular polar fluids

1981-10-01

Fumio Hirata , Peter J. Rossky

The Viscosity of Dilute Solutions of Long-Chain Molecules. IV. Dependence on Concentration

1942-11-01

Maurice L. Huggins

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTThe Viscosity of Dilute Solutions of Long-Chain Molecules. IV. Dependence on ConcentrationMaurice L. HugginsCite this: J. Am. Chem. Soc. 1942, 64, 11, 2716–2718Publication Date (Print):November 1, 1942Publication … ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTThe Viscosity of Dilute Solutions of Long-Chain Molecules. IV. Dependence on ConcentrationMaurice L. HugginsCite this: J. Am. Chem. Soc. 1942, 64, 11, 2716–2718Publication Date (Print):November 1, 1942Publication History Published online1 May 2002Published inissue 1 November 1942https://pubs.acs.org/doi/10.1021/ja01263a056https://doi.org/10.1021/ja01263a056research-articleACS PublicationsRequest reuse permissionsArticle Views3504Altmetric-Citations1671LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts

Atom dipole interaction model for molecular polarizability. Application to polyatomic molecules and determination of atom polarizabilities

1972-05-01

Jon Applequist , J. R. Carl , Kwok-Kueng Fung

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTAtom dipole interaction model for molecular polarizability. Application to polyatomic molecules and determination of atom polarizabilitiesJon Applequist, James R. Carl, and Kwok-Kueng FungCite this: J. Am. Chem. … ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTAtom dipole interaction model for molecular polarizability. Application to polyatomic molecules and determination of atom polarizabilitiesJon Applequist, James R. Carl, and Kwok-Kueng FungCite this: J. Am. Chem. Soc. 1972, 94, 9, 2952–2960Publication Date (Print):May 1, 1972Publication History Published online1 May 2002Published inissue 1 May 1972https://pubs.acs.org/doi/10.1021/ja00764a010https://doi.org/10.1021/ja00764a010research-articleACS PublicationsRequest reuse permissionsArticle Views3217Altmetric-Citations777LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts

View PDF Chat

The apparent molal volumes and adiabatic compressibilities of aqueous amino acids at 25.degree.C

1978-04-01

Frank J. Millero , A. Surdo , Charles Shin

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTThe apparent molal volumes and adiabatic compressibilities of aqueous amino acids at 25.degree.CFrank J. Millero, Antonio Lo Surdo, and Charles ShinCite this: J. Phys. Chem. 1978, 82, … ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTThe apparent molal volumes and adiabatic compressibilities of aqueous amino acids at 25.degree.CFrank J. Millero, Antonio Lo Surdo, and Charles ShinCite this: J. Phys. Chem. 1978, 82, 7, 784–792Publication Date (Print):April 1, 1978Publication History Published online1 May 2002Published inissue 1 April 1978https://pubs.acs.org/doi/10.1021/j100496a007https://doi.org/10.1021/j100496a007research-articleACS PublicationsRequest reuse permissionsArticle Views904Altmetric-Citations551LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsSupporting Info (1)»Supporting Information Supporting Information Get e-Alerts

Critical lines and phase equilibria in binary van der Waals mixtures

1980-12-18

Peter H. van Konynenburg , Robert L. Scott

The study of phase equilibria is historically one of the most important sources of information about the nature of intermolecular forces in non-electrolyte liquids and their mixtures. Many of the … The study of phase equilibria is historically one of the most important sources of information about the nature of intermolecular forces in non-electrolyte liquids and their mixtures. Many of the main features of vapour-liquid and liquid-liquid phase behaviour were already well characterized experimentally during the early part of this century, but the theoretical explanation of phase equilibria for a wide variety of substances and over a large range of pressures and temperatures has lagged far behind. This paper presents theoretical studies of phase equilibria in binary mixtures obeying the van der Waals equation, especially liquid-liquid equilibria that can occur at high pressures. The variety of fluid phase behaviour that occurs in binary mixtures can be qualitatively discussed in terms of the changes in thermodynamic properties near critical points. Upper critical solution temperatures (UCSTs) occur when a heterogeneous (two-phase) system becomes a homogeneous (one-phase) system when the temperature is raised. The maximum temperature along the temperature-mole fraction ( T, x ) coexistence curve for constant pressure is the UCST at this pressure. Lower critical solution temperatures (LCSTs) occur when a homogeneous system becomes a two-phase system when the temperature is increased. The LCST is at the minimum of the T, x coexistence curve. Thermodynamic considerations of critical points yield requirements for the curvature of the mixing functions plotted against x .

Quasielastic light-scattering studies of aqueous biliary lipid systems. Mixed micelle formation in bile salt-lecithin solutions

1980-02-19

Norman A. Mazer , George B. Benedek , Martin C. Carey

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTQuasielastic light-scattering studies of aqueous biliary lipid systems. Mixed micelle formation in bile salt-lecithin solutionsNorman A. Mazer, George B. Benedek, and Martin C. CareyCite this: Biochemistry 1980, … ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTQuasielastic light-scattering studies of aqueous biliary lipid systems. Mixed micelle formation in bile salt-lecithin solutionsNorman A. Mazer, George B. Benedek, and Martin C. CareyCite this: Biochemistry 1980, 19, 4, 601–615Publication Date (Print):February 19, 1980Publication History Published online1 May 2002Published inissue 19 February 1980https://pubs.acs.org/doi/10.1021/bi00545a001https://doi.org/10.1021/bi00545a001research-articleACS PublicationsRequest reuse permissionsArticle Views1152Altmetric-Citations418LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts

The Statistical Mechanical Theory of Solutions. I

1951-06-01

John G. Kirkwood , Frank P. Buff

A general statistical mechanical theory of solutions is developed with the aid of the theory of composition fluctuations in the grand canonical ensemble. It is shown that the derivatives of … A general statistical mechanical theory of solutions is developed with the aid of the theory of composition fluctuations in the grand canonical ensemble. It is shown that the derivatives of the chemical potentials and osmotic pressure with respect to concentrations, the partial molar volumes, and compressibility may be expressed in terms of integrals of the radial distribution functions of the several types of molecular pairs present in the solution. Explicit coefficients of a q-fraction expansion of the thermodynamic variables are presented in a detailed treatment of the two-component system.

Formula for the Viscosity of a Glycerol−Water Mixture

2008-03-21

Nian‐Sheng Cheng

An empirical formula is proposed for the calculation of the viscosity of glycerol−water mixture for mass concentrations in the range of 0−100% and temperatures varying from 0 to 100 °C. … An empirical formula is proposed for the calculation of the viscosity of glycerol−water mixture for mass concentrations in the range of 0−100% and temperatures varying from 0 to 100 °C. It compares well with three databases available in the literature, and its application procedure is also simpler than other previously developed correlations.

View PDF Chat

Phase equilibria of cholesterol/dipalmitoylphosphatidylcholine mixtures: deuterium nuclear magnetic resonance and differential scanning calorimetry

1990-01-16

M. Vist , James H. Davis

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTPhase equilibria of cholesterol/dipalmitoylphosphatidylcholine mixtures: deuterium nuclear magnetic resonance and differential scanning calorimetryMargus R. Vist and James H. DavisCite this: Biochemistry 1990, 29, 2, 451–464Publication Date (Print):January … ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTPhase equilibria of cholesterol/dipalmitoylphosphatidylcholine mixtures: deuterium nuclear magnetic resonance and differential scanning calorimetryMargus R. Vist and James H. DavisCite this: Biochemistry 1990, 29, 2, 451–464Publication Date (Print):January 16, 1990Publication History Published online1 May 2002Published inissue 16 January 1990https://pubs.acs.org/doi/10.1021/bi00454a021https://doi.org/10.1021/bi00454a021research-articleACS PublicationsRequest reuse permissionsArticle Views2564Altmetric-Citations944LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts

The structural properties of alcohol–water mixtures

1966-01-01

F. Franks , D. J. G. Ives

The first page of this article is displayed as the abstract. The first page of this article is displayed as the abstract.

Comparing the polarities of the amino acids: side-chain distribution coefficients between the vapor phase, cyclohexane, 1-octanol, and neutral aqueous solution

1988-03-08

Anna Radzicka , Richard Wolfenden

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTComparing the polarities of the amino acids: side-chain distribution coefficients between the vapor phase, cyclohexane, 1-octanol, and neutral aqueous solutionAnna Radzicka and Richard WolfendenCite this: Biochemistry 1988, … ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTComparing the polarities of the amino acids: side-chain distribution coefficients between the vapor phase, cyclohexane, 1-octanol, and neutral aqueous solutionAnna Radzicka and Richard WolfendenCite this: Biochemistry 1988, 27, 5, 1664–1670Publication Date (Print):March 8, 1988Publication History Published online1 May 2002Published inissue 8 March 1988https://pubs.acs.org/doi/10.1021/bi00405a042https://doi.org/10.1021/bi00405a042research-articleACS PublicationsRequest reuse permissionsArticle Views2722Altmetric-Citations474LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts

Capacitor theory

1994-01-01

Svante Westerlund , L. Ekstam

A new linear capacitor model is proposed. It is based on Curie's empirical law of 1889 which states that the current through a capacitor is i(t)=U/sub 0//(h/sub 1/t/sup n/), where … A new linear capacitor model is proposed. It is based on Curie's empirical law of 1889 which states that the current through a capacitor is i(t)=U/sub 0//(h/sub 1/t/sup n/), where h/sub 1/ and n are constants, U/sub 0/ is the dc voltage applied at t=0, and 0<n<1. It implies that the insulation resistance is R/sub i/(t)=h/sub 1/t/sup n/, that is, it increases almost in proportion to time since n nearly equals 1.0. For a general input voltage u(t) the current is i(t)=Cd/sup n/u(t)/dt/sup n/ where use is made of the fractional derivative, defined by means of its Laplace transform. The model gives rise to a capacitor impedance Z(i/spl omega/=1/[(i/spl omega/)/sup n/C], with a loss tangent that is independent of frequency. The model has other properties: the capacitor 'remembers' voltages it has been subjected to earlier, dielectric absorption is an example of this. Capacitor problems require solving integral equations. The model is dynamic, i.e. electrostatic processes are simply slow dynamic processes. The model is applied to several problems that cannot be treated with conventional theory.<<ETX>>

THE VISCOSITY OF AQUEOUS SOLUTIONS OF STRONG ELECTROLYTES WITH SPECIAL REFERENCE TO BARIUM CHLORIDE

1929-10-01

Grinnell Jones , Malcolm Dole

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTTHE VISCOSITY OF AQUEOUS SOLUTIONS OF STRONG ELECTROLYTES WITH SPECIAL REFERENCE TO BARIUM CHLORIDEGrinnell Jones and Malcolm DoleCite this: J. Am. Chem. Soc. 1929, 51, 10, 2950–2964Publication … ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTTHE VISCOSITY OF AQUEOUS SOLUTIONS OF STRONG ELECTROLYTES WITH SPECIAL REFERENCE TO BARIUM CHLORIDEGrinnell Jones and Malcolm DoleCite this: J. Am. Chem. Soc. 1929, 51, 10, 2950–2964Publication Date (Print):October 1, 1929Publication History Published online1 May 2002Published inissue 1 October 1929https://pubs.acs.org/doi/10.1021/ja01385a012https://doi.org/10.1021/ja01385a012research-articleACS PublicationsRequest reuse permissionsArticle Views2687Altmetric-Citations1129LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts

Theoretical prediction of the thermodynamic behavior of aqueous electrolytes at high pressures and temperatures; I, Summary of the thermodynamic/electrostatic properties of the solvent

1974-12-01

H. C. Helgeson , D. H. Kirkham

View PDF Chat

The surface tension of pure liquid compounds

1974-01-01

A. C. Zettlemoyer

Viscosities of hydrous leucogranitic melts: A non-Arrhenian model

1996-10-01

Kai‐Uwe Hess , Donald B. Dingwell

Structure of Binary Liquid Mixtures. I

1967-04-15

N. W. Ashcroft , David C. Langreth

An exact solution of the Percus-Yevick equation for the correlation functions ${C}_{\mathrm{ij}}(r)$ appropriate to a binary mixture has been given by Lebowitz. We show that the Fourier transforms ${C}_{\mathrm{ij}}(K)$ lead … An exact solution of the Percus-Yevick equation for the correlation functions ${C}_{\mathrm{ij}}(r)$ appropriate to a binary mixture has been given by Lebowitz. We show that the Fourier transforms ${C}_{\mathrm{ij}}(K)$ lead directly to the structure factors ${S}_{\mathrm{ij}}(K)$, the latter being functions of a total packing parameter $\ensuremath{\eta}$, the ratio of the hardsphere diameters and the concentration parameter $x$ describing the relative amount of each component in the mixture. An expression for the compressibility is also given. The results are applied to a discussion of x-ray scattering from mixtures.

Intermolecular Forces

1980-01-01

A. D. Buckingham

Protein Denaturation

1970-01-01

Charles Tanford

Broadband Dielectric Spectroscopy

2003-01-01

Friedrich Kremer , Andreas Schönhals

Applying significant structure theory on acrylonitrile and 2-alkanol system: theoretical and experimental approach

2025-06-24

Mohammad Almasi | International Journal of Thermophysics

Thermophysical Properties of Binary Mixtures Involving 2-Methyl-2-butanol, Isopropyl Ether, and Heptane: Experimental Measurements and Modeling with Peng–Robinson and PC-SAFT Models

2025-06-24

Manale El Bachtioui , Mohamed Lifi , Ilham Abala +3 more | Journal of Chemical & Engineering Data

Unravelling the Thermophysical Properties of Trisodium Citrate and Disodium Tartrate in Aqueous 1-Ethyl-3-methylimidazolium Ethyl Sulfate Solutions: Insights from Volumetric, Acoustic, Viscometric and Computational Studies

2025-06-20

Himani Singh , Amir Fayaz , Richu +2 more | The Journal of Physical Chemistry B

The research focuses on studying the thermophysical properties of trisodium citrate and disodium tartrate in aqueous solutions of 1-ethyl-3-methylimidazolium ethyl sulfate, i.e., (0.05, 0.10, and 0.15) mol kg-1 at different … The research focuses on studying the thermophysical properties of trisodium citrate and disodium tartrate in aqueous solutions of 1-ethyl-3-methylimidazolium ethyl sulfate, i.e., (0.05, 0.10, and 0.15) mol kg-1 at different temperatures. The experiment involved measuring density, sound speed, and viscosity to calculate various parameters related to volume, compressibility, and viscosity like apparent molar volumes (Vϕ), partial molar volumes (Voϕ), limiting apparent molar expansibilities (Eoϕ), apparent molar isentropic compressibilities (Kϕ,s), transfer properties, hydration number (nH), viscosity B-coefficients, and thermodynamic parameters of viscous flow (Δμo1, Δμo2, ΔHo2 and TΔSo2), etc. These parameters were used to analyze the interactions between trisodium citrate and disodium tartrate and 1-ethyl-3-methylimidazolium ethyl sulfate in the aqueous medium. The results indicated the prevalence of hydrophilic-hydrophilic interactions in the systems under investigation. Additionally, the density functional theory (DFT) calculations were performed to explore further the interactions and the characteristics of the studied systems.

Molecular Interactions Studies of Dimethyl Sulfoxide, N-Methyl-2-pyrrolidone, and Water Binary Mixtures at Varying Temperatures: Volumetric and Spectroscopic Investigations

2025-06-19

Pradeep Pankajakshan Nair , Aditi Prabhune , Sanjay Kumar +1 more | Journal of Chemical & Engineering Data

Thermodynamic and Computational Studies of Binary Liquid Systems of Benzyl Acetate with 1-Alcohols at Varying Temperatures

2025-06-17

Ramachandra Rao Panem , Sreenu Dharavath , Kavitha Siddoju +2 more | Journal of Solution Chemistry

Intermolecular interaction mechanisms between dinitrophenol and water: a molecular dynamics and DFT study

2025-06-14

Yongkang Lyu , Xu He , Hongxiu Yuan +3 more | The European Physical Journal Plus

Compensation Relationships in the Solvation Thermodynamics of Proton Acceptors in Aliphatic Alcohols

2025-06-13

Boris N. Solomonov , Mansur B. Khisamiev , Mikhail I. Yagofarov | Liquids

Solvent association and solute–solvent complexation are known to influence the relationship between the thermodynamic functions of solvation, known as the compensation relationship. Here, we accomplish a series of works devoted … Solvent association and solute–solvent complexation are known to influence the relationship between the thermodynamic functions of solvation, known as the compensation relationship. Here, we accomplish a series of works devoted to the analysis of Gibbs energy–enthalpy relations in the systems with different capabilities of hydrogen bonding. The data on proton acceptors solvated in alcohols were collected, and the quantitative regularities in their solvation thermodynamics were established, depending on the binding degree in solution. The equations connecting the Gibbs energies and enthalpies of solvation in the systems with competition for hydrogen bonding sites were derived from the previously found correlation between the thermodynamic functions of complexation and solvation in simpler solutions. These equations enabled the successful prediction of the solvation enthalpies of 56 proton acceptors in alcohols (RMSD = 1.8 kJ·mol−1). Together with the results of the previous works, the general linear equation connecting the Gibbs energies and enthalpies of solvation in various solute–solvent systems has been obtained. This finding led us to reshaping common understanding of the compensation relationship phenomenon.

Density, Speed of Sound, Viscosity, Excess Properties and Intermolecular Interaction of Methyl tert-Butyl Ether (1) + Isopropanol (2) at 0.1 MPa and (293.15–313.15) K

2025-06-12

Lilei Zhang , Ye Wang , Rongrong Hou +3 more | Journal of Chemical & Engineering Data

Modeling polycyclic aromatic hydrocarbons (PAH) and liquid organic hydrogen carriers (LOHC) with the SAFT-γ Mie group-contribution equation of state

2025-06-01

Edgar Velásquez Sarmiento , Patrice Paricaud | Fluid Phase Equilibria

Experimental and molecular simulation studies on the hygroscopic behavior and mechanism of LiFSI

2025-06-01

Xin Fang , Lei Hu , Wu Shi +3 more | Journal of Molecular Liquids

Ultrasonic, volumetric, and thermodynamic analysis of nicotinamide (vitamin B3) in alcohol media: structure-making and structure-breaking effects

2025-06-01

R. Subbarao , T. Vamshi Prasad , R. Gandikota +1 more | Journal of Molecular Liquids

Hydrogen bonding dynamics and cooperative interactions of NMP/methanol binary mixture studied by dielectric relaxation spectroscopy and their temperature dependence

2025-06-01

Paleena Thulimilli , T. Vamshi Prasad , V. Manjula +2 more | Journal of Molecular Liquids

Acoustic, viscometric and spectroscopic study of molecular interactions in butyl acrylate + 1-butanol, + 2-butanol, + 2-methyl-1-propanol, + 2-methyl-2-propanol systems at different temperatures: Experimental and theoretical approach

2025-06-01

Anil Kumar Nain | The Journal of Chemical Thermodynamics

Experimental investigation of liquid density for n-pentane + n-decane mixtures at temperatures from 283 K to 363 K and pressures up to 100 MPa

2025-06-01

Tao Jia , Jinpeng Yang , Yu Jia | Fluid Phase Equilibria

Measurement, correlation, and modeling of volumetric, viscosimetric, acoustic, and optical properties in ternary mixtures of alcohols, ethers, and hydrocarbons between 298.15 and 313.15 K

2025-06-01

Manale El Bachtioui , Ilham Abala , Mohamed Lifi +3 more | The Journal of Chemical Thermodynamics

Volumetric, acoustic, viscometric and spectroscopic studies of binary liquid mixtures containing triethylamine with 1-propanol, 1-butanol and 1-pentanol

2025-06-01

Seema Rani , Gyan Prakash Dubey , Suvercha Chauhan +1 more | The Journal of Chemical Thermodynamics

Exploration of the Molecular Interactions Between Polyhydroxy Acid: Gluconolactone and Glycols: A Thermoacoustic and Spectroscopic Method

2025-05-30

Kanika Bhakri , K.C. Juglan , Nabaparna Chakraborty +1 more | International Journal of Thermophysics

Predictive PC-SAFT Approach for Density and Experimental Study of Properties in Tetrahydrofurfuryl Alcohol + 1-Alkanol (1-Propanol to 1-Heptanol) Mixtures

2025-05-29

Mohammad Almasi , Ariel Hernández | International Journal of Thermophysics

Dependencies of liquid-gel phase transition temperature and area per lipid on lipid type: Analytic theory

2025-05-27

NULL AUTHOR_ID

Thermophysical Properties of Binary and Ternary Mixtures Comprising Methyl Acetate, n-Hexane, and Cyclohexane: Experimental and Modeling Approach

2025-05-21

Rozafa Krasniqi , Fisnik Aliaj , Naim Syla +2 more

A Comparative Evaluation of Friction Theory, Free-Volume Theory, Entropy Scaling, and Helmholtz Energy Scaling Viscosity Models Coupled with the PρT-SAFT Equation of State for Pure and Binary Mixtures of Ethylene Glycols and Alkanolamines

2025-05-21

Arash Pakravesh , Amir H. Mohammadi , Dominique Richon

Thorough Thermophysical Characterization of the Binary Mixture [P666,14][NTf2] + Ethanol

2025-05-21

Pedro Velho , Ricardo A. Oliveira , Eugénia A. Macedo

Investigation of Thermodynamic and Spectroscopic Interactions in Sodium Salicylate Solutions with Sodium Salts at Varying Temperatures

2025-05-20

Mashahid Hussain Choudhary , Nabaparna Chakraborty , K.C. Juglan

FTIR spectroscopic studies with thermo acoustical parameters in binary and ternary liquid mixtures of amino acid and saccharide in aqueous medium

2025-05-19

Rupesh Kumar Pradhan , Sulochana Singh

The interactions between amino acids and saccharides in aqueous environments are fascinating and have significant implications for various fields. These interactions can provide valuable insights into physiological processes, drug targeting, … The interactions between amino acids and saccharides in aqueous environments are fascinating and have significant implications for various fields. These interactions can provide valuable insights into physiological processes, drug targeting, and delivery systems. To comprehend the synergy between saccharide (L-arabinose / D-xylose) and non-essential amino acid (L-aspartic acid; Asp) in an aqueous system, ultrasonic velocity ( U ) at 293.15 K-313.15 K (with 5 K interval) and at experimental pressure P = 101 kPa were measured using a digital ultrasonic interferometer. The solution density, ρ and the propagation of sound waves through the experimental solutions are directly correlated with the weak and strong molecular interactions that take place between the solution's constituents. ρ and U data was utilised to compute the following acoustic parameters isentropic compressibility Ks , apparent molar isentropic compressibility Ks,ϕ, free volume Vf , free length Lf , internal pressure πi , acoustic impedance Z , surface tension γ and relative association RA . Positive Ks0 values make ion-solvent interactions stronger than ion-ion interactions. Positive values of Ks,ϕ,tr0 imply greater interactions between the polar segments of L-arabinose/D-xylose and the zwitterionic groups of Asp. The solvation mechanisms of Asp result in the reconstruction of the water structure. The FTIR technique was used to verify the results of the acoustic study. The presence of intermolecular hydrogen bonding and intramolecular hydrogen bonding is shown by the broadening of the absorption band. The system under research exhibits predominant ion-hydrophilic / hydrophilic interactions as confirmed by FTIR analysis. Understanding how Asp in aqueous environment interacts with saccharides such as L-arabinose and D-xylose might help one better understand how these molecules behave in biological systems.

"Exploring Dielectric Relaxation in Nicotinic Acid-DMSO Mixtures: A Combined LCR, TDR and FTIR Spectroscopic Approach"

2025-05-19

Hemant Nagesh Lakhamawad , Vishal Satish Pabboj , Geetanjali T Jinklor +5 more

Abstract Abstract:&#xD;The electrical and dielectric properties of nicotinic acid (NIA) and dimethyl sulfoxide (DMSO) binary mixtures have been investigated by using time domain reflectometry technique (TDR) in the 10 MHz … Abstract Abstract:&#xD;The electrical and dielectric properties of nicotinic acid (NIA) and dimethyl sulfoxide (DMSO) binary mixtures have been investigated by using time domain reflectometry technique (TDR) in the 10 MHz to 50 GHz range at 25 °C 20°C & 10°C and frequency domain technique ( LCR) in the 20 Hz to 2 MHz range at 25 °C. The dielectric parameters such as complex permittivity (ε*(ω)), loss tangent (tan δ), Static dielectric permittivity (ɛs), relaxation time (τ) and Kirkwood correlation factor (geff) were obtained. Thermodynamic parameters including activation enthalpy (ΔH) and entropy (ΔS) were derived to explore molecular dynamics. Optical and volumetric properties such as refractive index (n) and excess molar volume (VE) along with electrical properties like complex conductivity σ*(ω) and complex electrical modulus M*(ω) were analyzed. Hydrogen bonding interactions between NIA and DMSO molecules were confirmed through these parameters and also supported by FTIR- Spectroscopy.

Thermodynamic analysis and separation kinetics of liquid-liquid extraction process in water-organic solvent-Quercetin system

2025-05-17

Mohd Aurif Shergujri , Gaurav A. Bhaduri

Molecular-Level Interactions of Dapagliflozin Propanediol Monohydrate Antidiabetic Drug with <scp>d</scp>-(+)-Glucose in Aqueous Solution under Different Perturbations

2025-05-16

Mohammad Abul Hossain , Md. Abu Bin Hasan Susan

Dielectric and refractive index analysis of ethylene glycol monomethyl ether-methanol mixtures: Molecular interactions and machine learning based predictions

2025-05-16

K. C. Vaghela , H. P. Vankar , Komal Shah +1 more

EFFECT OF TEMPERATURE ON THE ELECTRICAL CONDUCTIVITY OF CONCENTRATED SOLUTIONS OF 1-BUTYL-4-METHYLPYRIDINIUM TETRAFLUOROBORATE IN ACETONITRILE, DIMETHYLFORMAMIDE, AND DIMETHYL SULFOXIDE

2025-05-14

Yu. M. Artemkina , Umarkhodzha N. Odinaev , Vladimir Yu. Dzuba +1 more | IZVESTIYA VYSSHIKH UCHEBNYKH ZAVEDENIY KHIMIYA KHIMICHESKAYA TEKHNOLOGIYA

The specific electrical conductivity (EC) of concentrated solutions of 1-butyl-4-methylpyridinium tetrafluoroborate ([BuMPy][BF4]) in acetonitrile (AN) was measured in the temperature range of 10–60 °C and in dimethylformamide (DMF) and dimethyl … The specific electrical conductivity (EC) of concentrated solutions of 1-butyl-4-methylpyridinium tetrafluoroborate ([BuMPy][BF4]) in acetonitrile (AN) was measured in the temperature range of 10–60 °C and in dimethylformamide (DMF) and dimethyl sulfoxide (DMSO) in the range of 10–70 °C. The specific EC increases with increasing temperature and passes through a maximum with increasing concentration. The values of the maximum specific EC at a given temperature κmax and the corresponding concentrations cmax were determined. With increasing temperature, the κmax value of [BuMPy][BF4] solutions in AN, DMF, and DMSO increases proportionally to the cmax value. The activation energy Eκ of the specific EN of the studied solutions decreases with increasing temperature and increases with increasing concentration. The specific EC κ of solutions is higher, the higher the limiting high-frequency (HF) EC κ∞ of the solvent. In the series AN – DMF – DMSO, the value of κ∞ decreases, therefore, in this series, the specific EC of [BuMPy][BF4] solutions in these solvents also decreases. At temperatures of 20 – 25 °C, the maximum specific EC is achieved at the same concentrations of [BuMPy][BF4] (1.3 – 1.4 mol/l) in all three solvents (AN, DMF and DMSO). In this case, the highest specific EC (5.0 – 5.5 S/m) occurs in AN solutions, and the lowest (1.5 – 1.7 S/m) – in DMSO solutions. An increase in temperature to 60–70 °C leads to a shift in the maximum of the specific EC to concentrations of 1.6–1.8 mol/l, and the EC value increases to 7.6 S/m in AN solutions and to 3.8 S/m in DMSO solutions. It was found that at concentrations not exceeding ~1.0 mol/l with increasing temperature the specific electrical conductivity κ of [BuMPy][BF4] solutions in AN, DMF and DMSO increases directly proportionally to the limiting HF EC κ∞ of the solvent. In this case, the values of the specific EC of [BuMPy][BF4] solutions in AN and DMSO are placed on one straight line at equal concentrations. Based on the analysis of the κ – κ∞ dependencies, the solvation numbers of [BuMPy][BF4] were determined, which coincide for [BuMPy][BF4] solutions in AN and DMF. For citation: Artemkina Yu.M., Odinaev U.N., Dzyuba V.Yu., Shcherbakov V.V. Effect of temperature on the electrical conductivity of concentrated solutions of 1-butyl-4-methylpyridinium tetrafluoroborate in acetonitrile, dimethylformamide, and dimethyl sulfoxide. ChemChemTech [Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol.]. 2025. V. 68. N 6. P. 29-40. DOI: 10.6060/ivkkt.20256806.7196.

Investigation of thermodynamics properties for amyl acetate and 1-hexanol: PFP theory, GTA theory, and Singh model

2025-05-14

Sweety Verma , Manju Rani , Jinjoo An +2 more

INVESTIGATING ACETONITRILE VIBRATIONS IN PROTIC AND APROTIC MIXTURES

2025-05-14

Shavkatjon YORMATOV Abduvakhid JUMABAEV , Absanov AHMAD Marjona MUSTAFOYEVA | ŬzMU habarlari.

Polarized Raman spectroscopy and two-dimensional correlation spectroscopy (2D-COS) were used to study the vibrational behavior of acetonitrile (ACN) in mixtures with dimethyl sulfoxide (DMSO) and water. The Raman non-coincidence effect … Polarized Raman spectroscopy and two-dimensional correlation spectroscopy (2D-COS) were used to study the vibrational behavior of acetonitrile (ACN) in mixtures with dimethyl sulfoxide (DMSO) and water. The Raman non-coincidence effect (NCE) of the C≡N stretching mode revealed weak dipole interactions in ACN-DMSO and strong hydrogen bonding in ACN-water. Synchronous and asynchronous 2D-COS spectra showed that ACN vibrations respond differently to solvent concentration changes, with significant spectral shifts in water due to hydrogen bonding. These findings demonstrate how 2D-COS effectively reveals solvent-induced vibrational interactions in molecular systems

Decoding Molecular Interactions of Glycine, <scp>l</scp>-Proline, and <scp>l</scp>-valine in Aqueous Solution of Anti Alzheimer DRUG Donepezil Hydrochloride: A Volumetric, Acoustic, and Viscometric Approach

2025-05-13

Sneha T. Bankar , Vijay M. Tangde , Pranali Y. Umredkar +2 more

Excess Thermodynamic Study of Binary Mixtures of Benzyl Alcohol with Amides at Temperatures 298.15–323.15 K

2025-05-12

K. Narendra , T. Srinivasa Krishna

Conformational Free Energy Landscape of β-Glucose in the Gas Phase and Aqueous Solution: Energetic, Structural, and Electronic Changes

2025-05-09

Qinghua Liao , M.A.B. Morais , Carme Rovira +1 more

The conformational flexibility of β-glucose is critical for the enzymatic breakdown of carbohydrates such as cellulose and starch. Detailed knowledge of its ring conformations supports the rational design of therapeutic … The conformational flexibility of β-glucose is critical for the enzymatic breakdown of carbohydrates such as cellulose and starch. Detailed knowledge of its ring conformations supports the rational design of therapeutic agents and functional molecules, including glucosidase activity-based probes. Although quantum mechanical methods have been employed to study β-glucose conformations, a comprehensive analysis of the Cremer-Pople conformational space, particularly accounting for solvent effects, remains incomplete. Using density functional theory (DFT), we systematically characterize β-glucose conformations in both gas and aqueous phases. We apply three metadynamics approaches  standard, well-tempered, and parallel bias  using Cremer-Pople polar coordinates and ring dihedral angles as collective variables. Consistent conformational stability trends are observed across methods and environments. In both gas and aqueous phases, the free energy landscape (FEL) identifies the 4 C 1 chair as the global minimum, followed by equatorial conformers and the inverted 1 C 4 chair, which is less stable in solution than in the gas phase. In the gas phase, the most stable distorted conformers (in the 2 S O -B 3,O - 1 S 3 region) exhibit structural and electronic features characteristic of an oxocarbenium ion, including a high C1-O1/C1-O5 bond length ratio, a pronounced anomeric effect, and negative charge accumulation at O1 and O5. These features are significantly diminished in aqueous solution, suggesting that the gas-phase FEL better reflects the conformational preferences of the saccharide at the -1 subsite in enzyme-substrate complexes of glucosidases. These findings provide a valuable framework for investigating saccharide conformations, establishing β-glucose as a model system for computational and methodological benchmarking.

Phase Behavior of Binary Mixtures of SOPC and Cholesterol

2025-05-06

Nikoleta Ivanova , Hassan Chamati

The major components of cell membranes are phospholipids. Due to their amphiphilic structure, in a solution they arrange in bilayers. The phase behavior of lipid bilayers and thus their functions, … The major components of cell membranes are phospholipids. Due to their amphiphilic structure, in a solution they arrange in bilayers. The phase behavior of lipid bilayers and thus their functions, such as cellular organization, cellular transport, membrane fusion, drug delivery, and others, are susceptible to temperature changes and/or admixing with biologically active materials. A typical representative of phospholipids is SOPC (1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine) possessing a saturated hydrocarbon acyl chain and an unsaturated one, exhibiting a single cis double bond. Cholesterol plays a primordial role in maintaining the mechanical stability of the cell membrane. We present a comprehensive review of the phase behavior of the binary mixture of SOPC with cholesterol as a function of the temperature explored via atomistic molecular dynamics and Slipids force field in the vicinity of the experimental melting point, T m = 279 K, corresponding to the temperature driven phase transition from the gel phase (Lβ) to the liquid disordered phase (Lα). The behavior of the thermodynamic properties and structural characteristics with different concentrations of cholesterol show that the pure SOPC bilayer and its counterpart mixed with 10 mol % cholesterol exhibit phase transitions at 277 and 276 K, respectively, and that cholesterol reinforces the fluidity of the bilayer leading to the emergence of a liquid ordered phase (Lo). At cholesterol contents larger than 30 mol %, the bilayer exhibits a liquid ordered phase (Lo) at any temperature. The ensuing phase diagram is found to reproduce reasonably well its counterpart constructed experimentally.