Structural, single-particle and pair dynamical properties of acetone–chloroform mixtures with dissolved solutes

Gupta, R. N.; Chandra, Amalendu

doi:10.1016/j.chemphys.2011.03.029

Cited by 6 publications

(4 citation statements)

References 64 publications

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“…The mole fractions of these components in the mixtures are 0.3, 0.3, and 0.4, respectively. Similar to the work of Liu et al, force field parameters for methanol, acetone, and chloroform are obtained from literature. Schematic representations of these molecules are shown in Figure S1 in the Supporting Information, and force field parameters are listed in Table S2 in the Supporting Information.…”

Section: Simulation Detailsmentioning

confidence: 99%

Generalized Form for Finite-Size Corrections in Mutual Diffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium Molecular Dynamics Simulation

Jamali

Bardow

Vlugt

et al. 2020

J. Chem. Theory Comput.

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The system-size dependence of computed mutual diffusion coefficients of multicomponent mixtures is investigated, and a generalized correction term is derived. The generalized finite-size correction term was validated for the ternary molecular mixture chloroform/acetone/methanol as well as 28 ternary LJ systems. It is shown that only the diagonal elements of the Fick matrix show system-size dependency. The finite-size effects of these elements can be corrected by adding the term derived by Yeh and Hummer (J. Phys. Chem. B 2004, 108, 15873–15879). By performing an eigenvalue analysis of the finite-size effects of the matrix of Fick diffusivities we show that the eigenvector matrix of Fick diffusivities does not depend on the size of the simulation box. Only eigenvalues, which describe the speed of diffusion, depend on the size of the system. An analytic relation for finite-size effects of the matrix of Maxwell–Stefan diffusivities was developed. All Maxwell–Stefan diffusivities depend on the system size, and the required correction depends on the matrix of thermodynamic factors.

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Section: Simulation Detailsmentioning

confidence: 99%

Generalized Form for Finite-Size Corrections in Mutual Diffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium Molecular Dynamics Simulation

Jamali

Bardow

Vlugt

et al. 2020

J. Chem. Theory Comput.

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“…53,54 A nonpolarizable five-site model for chloroform was used. 55 All components are treated as rigid molecules. The LJ potentials S2 of the Supporting Information.…”

Section: Simulation Detailsmentioning

confidence: 99%

“…In the ternary mixture chloroform–acetone–methanol, the OPLS force field was used for acetone and methanol. , A nonpolarizable five-site model for chloroform was used . All components are treated as rigid molecules.…”

Section: Simulation Detailsmentioning

confidence: 99%

Fick Diffusion Coefficients in Ternary Liquid Systems from Equilibrium Molecular Dynamics Simulations

Liu

Martín-Calvo

McGarrity

et al. 2012

Ind. Eng. Chem. Res.

100

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International audienceAn approach for computing Fick diffusivities directly from equilibrium molecular dynamics (MD) simulations is presented and demonstrated for a ternary chloroform-acetone-methanol liquid mixture. In our approach, Fick diffusivities are calculated from the Maxwell-Stefan (MS) diffusivities and the so-called matrix of thermodynamic factors. MS diffusivities describe the friction between different molecular species and can be directly computed from MD simulations. The thermodynamic factor describes the deviation from ideal mixing behavior and is difficult to extract from both experiments and simulations. Here, we show that the thermodynamic factor in ternary systems can be obtained from density fluctuations in small subsystems embedded in a larger simulation box. Since the computation uses the Kirkwood-Buff coefficients, the present approach provides a general route toward the thermodynamics of the mixture. In experiments, Fick diffusion coefficients are measured, while previously equilibrium molecular dynamics simulation only provided MS transport diffusivities. Our approach provides an efficient and accurate route to predict multicomponent diffusion coefficients in liquids based on a consistent molecular picture and therefore bridges the gap between theory and experiment

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“…4,9,10,[17][18][19][20][21][22] In many cases, however, one is concerned with the motion and reactions of a solute molecule within the solvent combination. 7,8,[23][24][25][26][27] In the present effort we wish to study the changes with solvent concentration of the diffusion of a largely (though not completely) hydrophobic tracer molecule comparable in size to many drug molecules.…”

Section: Introductionmentioning

confidence: 99%

Experiments on tracer diffusion in aqueous and non-aqueous solvent combinations

Frasch

Spiegel

2014

The Journal of Chemical Physics

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Forced Rayleigh scattering is used to study the tracer diffusion of an azobenzene in binary combinations of polar solvents, including water. In the absence of water, the tracer diffusion coefficient D in the mixture lies between the diffusion coefficients within the pure solvents, on a curve that is reasonably close to the prediction of free-volume theory. If water is present, on the other hand, the diffusion coefficient displays a minimum that is less than the smaller of the two pure-solvent values. We attempt to understand the different behavior in water by concentrating on the fairly hydrophobic nature of the solute, leading to a first solvent shell that is hydrophobic on the inside and hydrophilic on the outside. We also believe that clusters of amphiphiles explain the observation that, in aqueous combinations, D is nearly constant above a certain amphiphile mole fraction. © 2014 AIP Publishing LLC. [http://dx

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Structural, single-particle and pair dynamical properties of acetone–chloroform mixtures with dissolved solutes

Cited by 6 publications

References 64 publications

Generalized Form for Finite-Size Corrections in Mutual Diffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium Molecular Dynamics Simulation

Generalized Form for Finite-Size Corrections in Mutual Diffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium Molecular Dynamics Simulation

Fick Diffusion Coefficients in Ternary Liquid Systems from Equilibrium Molecular Dynamics Simulations

Experiments on tracer diffusion in aqueous and non-aqueous solvent combinations

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