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H. Dominguez - One of the best experts on this subject based on the ideXlab platform.
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The Mutual Diffusion Coefficient for the van der Waals binary mixtures of types II, III, IV, and V
The Journal of Chemical Physics, 1994Co-Authors: Rolando Castillo, Cristina Garza, H. DominguezAbstract:In the framework of the mean‐field kinetic variational theory, a numerical study is presented to understand the concentration dependence of the Mutual Diffusion Coefficient in terms of molecular sizes and interaction parameters for the van der Waals binary mixtures of types II, III, IV, and V, in the scheme of Scott and van Konynenburg. This work is an extension to the study for systems of type I presented by us quite recently. In addition, the behavior of the Mutual Diffusion Coefficient of the van der Waals mixture is compared with that of the hard‐sphere mixture and for the case of systems of type II, with experimental data of actual systems: water/n‐propanol, n‐hexane/acetone, and n‐heptane/acetone. The Mutual Diffusion Coefficients for the last two systems were determined by us with the Taylor dispersion technique. The Mutual Diffusion Coefficients for the systems n‐hexane/acetone and n‐heptane/acetone are reported here at 298.15 and 303.15 K, respectively, along all the concentration range. The expl...
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The Mutual Diffusion Coefficient for the van der Waals binary mixture of type I
The Journal of Chemical Physics, 1993Co-Authors: Rolando Castillo, Cristina Garza, H. DominguezAbstract:In the framework of the mean‐field kinetic variational theory, the explicit dependence of the Mutual Diffusion Coefficient of the van der Waals binary mixture with composition and interaction parameters is obtained. The different kinds of behavior shown by this Coefficient can be classified according to the scheme of van Konynenburg and Scott devised to describe the global phase diagram of this model mixture. A numerical study to understand the concentration dependence of the Mutual Diffusion Coefficients for mixtures of type I is presented here, in terms of molecular masses, sizes, and interaction parameters. Moreover, the behavior of the Mutual Diffusion Coefficient of the van der Waals mixture is compared with that of a hard‐sphere mixture. In addition, a comparison is made between our calculations and experimental data of binary systems classified as belonging to type I: H2O/D2O, hexane/heptane, toluene/hexane, and benzene/hexane. From the explicit model presented here, one can obtain semiquantitative...
Rolando Castillo - One of the best experts on this subject based on the ideXlab platform.
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the Mutual Diffusion Coefficient of the methanol n hexane mixture around the coexistence line
Fluid Phase Equilibria, 1998Co-Authors: Rolando Castillo, Cristina Garza, Jorge Luis OrozcoAbstract:A comparison between experimental and calculated Mutual Diffusion Coefficients is presented for the methanol-n-hexane mixture, around the coexistence line. For the experimental data, we used previous reported values, as well as our own measurements performed with the Taylor dispersion technique between 288 and 313 K, for several concentrations. For theory, we used the mean-field kinetic variational theory, i.e., the exact van der Waals theory. We reproduced the experimental values, in a semiquantitative way. The mean-field theory uses attractive interaction parameters which can be estimated when the binary system is classified according to the Scott and van Konynenburg scheme used for classifying binary phase diagrams. As a by-product, our method can give a mean-field theory spinodal curve prediction.
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The Mutual Diffusion Coefficient for the van der Waals binary mixtures of types II, III, IV, and V
The Journal of Chemical Physics, 1994Co-Authors: Rolando Castillo, Cristina Garza, H. DominguezAbstract:In the framework of the mean‐field kinetic variational theory, a numerical study is presented to understand the concentration dependence of the Mutual Diffusion Coefficient in terms of molecular sizes and interaction parameters for the van der Waals binary mixtures of types II, III, IV, and V, in the scheme of Scott and van Konynenburg. This work is an extension to the study for systems of type I presented by us quite recently. In addition, the behavior of the Mutual Diffusion Coefficient of the van der Waals mixture is compared with that of the hard‐sphere mixture and for the case of systems of type II, with experimental data of actual systems: water/n‐propanol, n‐hexane/acetone, and n‐heptane/acetone. The Mutual Diffusion Coefficients for the last two systems were determined by us with the Taylor dispersion technique. The Mutual Diffusion Coefficients for the systems n‐hexane/acetone and n‐heptane/acetone are reported here at 298.15 and 303.15 K, respectively, along all the concentration range. The expl...
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The Mutual Diffusion Coefficient for the van der Waals binary mixture of type I
The Journal of Chemical Physics, 1993Co-Authors: Rolando Castillo, Cristina Garza, H. DominguezAbstract:In the framework of the mean‐field kinetic variational theory, the explicit dependence of the Mutual Diffusion Coefficient of the van der Waals binary mixture with composition and interaction parameters is obtained. The different kinds of behavior shown by this Coefficient can be classified according to the scheme of van Konynenburg and Scott devised to describe the global phase diagram of this model mixture. A numerical study to understand the concentration dependence of the Mutual Diffusion Coefficients for mixtures of type I is presented here, in terms of molecular masses, sizes, and interaction parameters. Moreover, the behavior of the Mutual Diffusion Coefficient of the van der Waals mixture is compared with that of a hard‐sphere mixture. In addition, a comparison is made between our calculations and experimental data of binary systems classified as belonging to type I: H2O/D2O, hexane/heptane, toluene/hexane, and benzene/hexane. From the explicit model presented here, one can obtain semiquantitative...
Cristina Garza - One of the best experts on this subject based on the ideXlab platform.
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the Mutual Diffusion Coefficient of the methanol n hexane mixture around the coexistence line
Fluid Phase Equilibria, 1998Co-Authors: Rolando Castillo, Cristina Garza, Jorge Luis OrozcoAbstract:A comparison between experimental and calculated Mutual Diffusion Coefficients is presented for the methanol-n-hexane mixture, around the coexistence line. For the experimental data, we used previous reported values, as well as our own measurements performed with the Taylor dispersion technique between 288 and 313 K, for several concentrations. For theory, we used the mean-field kinetic variational theory, i.e., the exact van der Waals theory. We reproduced the experimental values, in a semiquantitative way. The mean-field theory uses attractive interaction parameters which can be estimated when the binary system is classified according to the Scott and van Konynenburg scheme used for classifying binary phase diagrams. As a by-product, our method can give a mean-field theory spinodal curve prediction.
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The Mutual Diffusion Coefficient for the van der Waals binary mixtures of types II, III, IV, and V
The Journal of Chemical Physics, 1994Co-Authors: Rolando Castillo, Cristina Garza, H. DominguezAbstract:In the framework of the mean‐field kinetic variational theory, a numerical study is presented to understand the concentration dependence of the Mutual Diffusion Coefficient in terms of molecular sizes and interaction parameters for the van der Waals binary mixtures of types II, III, IV, and V, in the scheme of Scott and van Konynenburg. This work is an extension to the study for systems of type I presented by us quite recently. In addition, the behavior of the Mutual Diffusion Coefficient of the van der Waals mixture is compared with that of the hard‐sphere mixture and for the case of systems of type II, with experimental data of actual systems: water/n‐propanol, n‐hexane/acetone, and n‐heptane/acetone. The Mutual Diffusion Coefficients for the last two systems were determined by us with the Taylor dispersion technique. The Mutual Diffusion Coefficients for the systems n‐hexane/acetone and n‐heptane/acetone are reported here at 298.15 and 303.15 K, respectively, along all the concentration range. The expl...
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The Mutual Diffusion Coefficient for the van der Waals binary mixture of type I
The Journal of Chemical Physics, 1993Co-Authors: Rolando Castillo, Cristina Garza, H. DominguezAbstract:In the framework of the mean‐field kinetic variational theory, the explicit dependence of the Mutual Diffusion Coefficient of the van der Waals binary mixture with composition and interaction parameters is obtained. The different kinds of behavior shown by this Coefficient can be classified according to the scheme of van Konynenburg and Scott devised to describe the global phase diagram of this model mixture. A numerical study to understand the concentration dependence of the Mutual Diffusion Coefficients for mixtures of type I is presented here, in terms of molecular masses, sizes, and interaction parameters. Moreover, the behavior of the Mutual Diffusion Coefficient of the van der Waals mixture is compared with that of a hard‐sphere mixture. In addition, a comparison is made between our calculations and experimental data of binary systems classified as belonging to type I: H2O/D2O, hexane/heptane, toluene/hexane, and benzene/hexane. From the explicit model presented here, one can obtain semiquantitative...
John M. Shaw - One of the best experts on this subject based on the ideXlab platform.
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liquid phase Mutual Diffusion Coefficients for heavy oil light hydrocarbon mixtures
Petroleum Science and Technology, 2007Co-Authors: X. Zhang, John M. ShawAbstract:Abstract: Liquid-phase Mutual Diffusion Coefficients are a key parameter in reservoir simulation models related to both primary production and envisioned secondary recovery processes for heavy oil and bitumen. The measurement of liquid-phase Mutual Diffusion Coefficients in bitumen and heavy oil + light hydrocarbon or gas mixtures present numerous experimental and data analysis challenges due to the viscosity and opacity of the mixtures, the variability of density, viscosity and Mutual Diffusion Coefficient with composition, and the multi-phase nature of these mixtures. Data analysis challenges are particularly acute. For example, recently reported Mutual Diffusion Coefficient values for liquid mixtures of bitumen + carbon dioxide vary over three orders of magnitude when different analysis methods are applied to the same experimental data. In this contribution, we illustrate the importance of measuring composition profiles within liquids as a function of time, as a basis for Mutual Diffusion Coefficient c...
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liquid phase Mutual Diffusion Coefficients for athabasca bitumen pentane mixtures
Journal of Chemical & Engineering Data, 2007Co-Authors: X. Zhang, Michal Fulem, John M. ShawAbstract:The liquid-phase Mutual Diffusion Coefficients for Athabasca bitumen (1) + pentane (2), determined by a free Diffusion method, and subsequent analyzing the composition profiles established by X-ray transmission tomography are reported at 295 K. Particular care was taken in the analysis of composition profiles. A method that accounts explicitly for the variation of Mutual Diffusion Coefficient and density with liquid composition was employed in order to obtain time-independent Diffusion Coefficients consistent with relevant theories and exogenous data sets for Mutual diffusivities in liquids.
Hua Yang - One of the best experts on this subject based on the ideXlab platform.
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application of reverse nonequilibrium molecular dynamics to the calculation of the Mutual Diffusion Coefficient of alkane mixtures
Journal of Physical Chemistry B, 2018Co-Authors: Hari Krishna Chilukoti, Florian Mullerplathe, Hua YangAbstract:In a recent publication, a reverse nonequilibrium molecular dynamics (RNEMD) method was presented for computing the Mutual Diffusion Coefficient of liquid mixtures. A concentration gradient and a subsequent mass flux are induced in the system by suitably exchanging molecules in different regions. The algorithm has been successfully tested on Lennard-Jones mixtures and molecular fluid mixtures with molecules having the same number of particles. In this work, a modification is made to the RNEMD method to determine the Mutual Diffusion Coefficient of binary liquid mixtures with molecules having different sizes and masses. To migrate molecules of a different type, the splitting method has been used in this work. Investigation of the resulting steady-state mass fraction profile allows the evaluation of the Mutual Diffusion Coefficient. For validation, the Mutual Diffusion Coefficients of ethane-propane and ethane-pentane liquid mixtures at different compositions and temperatures have been obtained using this method. The Mutual Diffusion Coefficients obtained from the RNEMD simulations are within the error bars of values obtained by equilibrium molecular dynamics for the identical model and conditions. The excess energy released due to the exchange of molecules is efficiently removed by strongly coupling a local thermostat in the region around the insertion point. There is no heating of the analysis region.
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Application of Reverse Nonequilibrium Molecular Dynamics to the Calculation of the Mutual Diffusion Coefficient of Alkane Mixtures
2018Co-Authors: Hari Krishna Chilukoti, Florian Müller-plathe, Hua YangAbstract:In a recent publication, a reverse nonequilibrium molecular dynamics (RNEMD) method was presented for computing the Mutual Diffusion Coefficient of liquid mixtures. A concentration gradient and a subsequent mass flux are induced in the system by suitably exchanging molecules in different regions. The algorithm has been successfully tested on Lennard-Jones mixtures and molecular fluid mixtures with molecules having the same number of particles. In this work, a modification is made to the RNEMD method to determine the Mutual Diffusion Coefficient of binary liquid mixtures with molecules having different sizes and masses. To migrate molecules of a different type, the splitting method has been used in this work. Investigation of the resulting steady-state mass fraction profile allows the evaluation of the Mutual Diffusion Coefficient. For validation, the Mutual Diffusion Coefficients of ethane–propane and ethane–pentane liquid mixtures at different compositions and temperatures have been obtained using this method. The Mutual Diffusion Coefficients obtained from the RNEMD simulations are within the error bars of values obtained by equilibrium molecular dynamics for the identical model and conditions. The excess energy released due to the exchange of molecules is efficiently removed by strongly coupling a local thermostat in the region around the insertion point. There is no heating of the analysis region
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A reverse nonequilibrium molecular dynamics method for calculating the Mutual Diffusion Coefficient for binary fluids
Chemical Engineering Science, 2015Co-Authors: Hua Yang, Jianguo Zhang, Florian Müller-plathe, Yong-biao YangAbstract:Abstract This work introduces a nonequilibrium molecular dynamics method for calculating the Mutual Diffusion Coefficient for mixtures. The method is based on the idea of the reverse nonequilibrium molecular dynamics algorithms, and artificially generates a mass flux through the Lennard–Jones mixtures by suitably exchanging particle positions and velocities in different regions. The analysis of the resulting steady-state concentration profiles allows the calculation of the Mutual Diffusion Coefficient. As a test, this method is applied to the calculation of the Mutual Diffusion Coefficient of Ar/Kr systems, and reasonable results are obtained. At the same time, it is observed that the Mutual Diffusion Coefficient strongly depends on the temperature and composition of the mixture. The method can be easily extended to other fluid mixtures and be adopted when studying the nonequilibrium fluid mixtures.
