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Journal articles on the topic 'Diffusion, binary liquid mixtures'

Author: Grafiati

Published: 4 June 2021

Last updated: 1 February 2022

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1

Duursma, Gail, Khellil Sefiane, and Joy Clarke. "Diffusion-Evaporation Studies of Binary Mixtures in Capillary Tubes." Defect and Diffusion Forum 273-276 (February 2008): 577–82. http://dx.doi.org/10.4028/www.scientific.net/ddf.273-276.577.

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Evaporation in restricted domains, e.g. in capillaries, is of industrial importance but is poorly understood. Where the evaporating liquid is a binary mixture, preferential evaporation of the more volatile component occurs initially and the evaporation rate is not constant, indeed it appears to occur in stages. Experiments of evaporation from the entrance of a capillary were performed for various binary mixtures of acetone and water and for pure liquids for comparison. Measurements of mass were taken over time for a range of capillary diameters from 0.6 mm to 2 mm. For simplicity, the experiments were performed with the meniscus “stationary” at the entrance of the tube, rather than allowing the meniscus to recede. The data were analysed and showed that, for the binary mixtures, the evaporation process had two distinct stages for the mixtures. The second stage always had a lower slope than the first, indicating a slower evaporation (similar multistage evaporation processes have been observed for sessile drops of binary mixtures). There are many phenomena at work in this process: surface evaporation; diffusion (or natural convective mass transfer) in the air beyond the capillary; diffusion in the binary mixture; circulation in the liquid; thermal effects of evaporative cooling. These are investigated, comparisons made and further studies are proposed.

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2

MacGowan, David. "Simulation of diffusion coefficients in binary liquid mixtures." Molecular Physics 59, no. 5 (December 10, 1986): 1017–26. http://dx.doi.org/10.1080/00268978600102541.

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3

Siddiqi, Mohammad Aslam, Werner Krahn, and Klaus Lucas. "Mutual diffusion coefficients in some binary liquid mixtures." Journal of Chemical & Engineering Data 32, no. 1 (January 1987): 48–50. http://dx.doi.org/10.1021/je00047a013.

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4

Berg, Rolf W., Susanne Brunsgaard Hansen, Alexander A. Shapiro, and Erling H. Stenby. "Diffusion Measurements in Binary Liquid Mixtures by Raman Spectroscopy." Applied Spectroscopy 61, no. 4 (April 2007): 367–73. http://dx.doi.org/10.1366/000370207780466316.

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5

Hsu, Yu-Du, and Yan-Ping Chen. "Correlation of the mutual diffusion coefficients of binary liquid mixtures." Fluid Phase Equilibria 152, no. 1 (October 1998): 149–68. http://dx.doi.org/10.1016/s0378-3812(98)00375-6.

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6

Pertler, Manfred, Eckhart Blass, and Geoffrey W. Stevens. "Fickian diffusion in binary mixtures that form two liquid phases." AIChE Journal 42, no. 4 (April 1996): 910–20. http://dx.doi.org/10.1002/aic.690420403.

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7

McKeigue, Kevin, and Erdogan Gulari. "Effect of molecular association on diffusion in binary liquid mixtures." AIChE Journal 35, no. 2 (February 1989): 300–310. http://dx.doi.org/10.1002/aic.690350215.

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8

Wang, K. S., P. Yuan, and M. Schwartz. "Reorientation diffusion of hexafluorobenzene and benzene in binary liquid mixtures." Spectrochimica Acta Part A: Molecular Spectroscopy 49, no. 7 (July 1993): 1035–37. http://dx.doi.org/10.1016/0584-8539(93)80231-x.

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9

Weingärtner, Hermann. "The Microscopic Basis of Self Diffusion - Mutual Diffusion Relationships in Binary Liquid Mixtures." Berichte der Bunsengesellschaft für physikalische Chemie 94, no. 3 (March 1990): 358–64. http://dx.doi.org/10.1002/bbpc.19900940331.

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10

Bouchaudy, Anne, Charles Loussert, and Jean-Baptiste Salmon. "Steady microfluidic measurements of mutual diffusion coefficients of liquid binary mixtures." AIChE Journal 64, no. 1 (August 8, 2017): 358–66. http://dx.doi.org/10.1002/aic.15890.

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11

Rafferty, Denise Wade, and Jack L. Koenig. "Diffusion of Binary Non-Solvent Mixtures in Polymers: Aqueous Ethanol Solutions in Poly(Vinyl Acetate)." Applied Spectroscopy 56, no. 10 (October 2002): 1245–50. http://dx.doi.org/10.1366/000370202760354687.

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The diffusion of binary non-solvent mixtures of ethanol and deuterium oxide (D2O) into poly(vinyl acetate) (PVAc) was studied by FT-IR imaging. Initial diffusion rates were calculated for all mixtures from the concentration profiles, and a positive deviation from ideal behavior was observed; higher initial diffusion rates and greater degrees of swelling were observed for the solvent mixtures than for the pure liquids. PVAc swells to various extents in pure deuterium oxide, 20, 30, and 40 weight percent (wt %) ethanol, and pure ethanol. Dissolution of PVAc occurs for 50, 60, 70, 80, 90, and 95 wt % ethanol–water mixtures. The lowest initial diffusion rate occurred for pure deuterium oxide and the highest initial rate for 80 wt % ethanol. The spectral data suggest that ethanol and water form a complex that solvates PVAc more effectively than either pure liquid. Furthermore, the data indicate that sufficient quantities of this complex for effective dissolution are formed above 40 wt % ethanol, while optimum quantities occur between 70 and 90 wt % (50 to 80 mole %) ethanol.

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12

Hardcastle, F. D., and J. M. Harris. "Thermal Lens Absorption Measurements in Binary Liquid Mixtures near the Consolute Critical Point." Applied Spectroscopy 40, no. 5 (July 1986): 606–11. http://dx.doi.org/10.1366/0003702864508692.

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Binary liquid mixtures near their consolute critical points are shown to possess desirable thermophysical properties for thermal lens absorption measurements. By use of a 2,6-dimethylpyridine/water mixture near critical composition and temperature, sensitivity was found to be enhanced relative to pure liquids by the Soret effect in which a concentration gradient is created between the two solvent components by thermally induced mass diffusion within the laser-excited temperature gradient. A 35-fold increase in sensitivity relative to a thermal expansion lens effect in pure water was obtained. A mechanism of phase separation unique to the critical point region known as spinodol decomposition was observed, as the sample temperature was driven above the critical point by laser excitation. This phenomenon was also found to be a potentially useful spectrophotometric technique for the thermooptical detection of small absorbances.

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13

Sobolev, S. L. "Diffusion-stress coupling in liquid phase during rapid solidification of binary mixtures." Physics Letters A 378, no. 5-6 (January 2014): 475–79. http://dx.doi.org/10.1016/j.physleta.2013.12.031.

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14

Harmandaris, V. A., D. Angelopoulou, V. G. Mavrantzas, and D. N. Theodorou. "Atomistic molecular dynamics simulation of diffusion in binary liquid n-alkane mixtures." Journal of Chemical Physics 116, no. 17 (May 2002): 7656–65. http://dx.doi.org/10.1063/1.1466472.

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15

Zabala, Damelys, Carlos Nieto-Draghi, Jean Charles de Hemptinne, and Aura L. López de Ramos. "Diffusion Coefficients in CO2/n-Alkane Binary Liquid Mixtures by Molecular Simulation." Journal of Physical Chemistry B 112, no. 51 (December 25, 2008): 16610–18. http://dx.doi.org/10.1021/jp8042329.

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16

Pandey, J. D., and R. K. Mishra. "Theoretical evaluation of thermal conductivity and diffusion coefficient of binary liquid mixtures." Physics and Chemistry of Liquids 43, no. 1 (February 2005): 49–57. http://dx.doi.org/10.1080/0031910042000303554.

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17

Singh, Bhrigunandan Prasad, and Ishwar Koirala. "Size Sensitive Transport Behavior of Liquid Metallic Mixtures." Journal of Institute of Science and Technology 20, no. 2 (November 26, 2015): 140–44. http://dx.doi.org/10.3126/jist.v20i2.13968.

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We have used a formalism that connects thermodynamic and transport properties. The formalism has been used to calculate the Gibb’s free energy of mixing, concentration fluctuations in the long wavelength limit, diffusion coefficients and viscosity in Cu-Tl, Cu-Pb and Sn-Tl binary liquid alloys at 1573K, 1473K and 723K respectively with aid of size effect and no size effect. Our calculations show that appreciable size ratio has more effects on the transport properties as compared to thermodynamic properties of homo-coordinated liquid alloys Cu-Tl, Cu-Pb and Sn-Tl.Journal of Institute of Science and Technology, 2015, 20(2): 140-144

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18

Chilukoti, Hari Krishna, Gota Kikugawa, and Taku Ohara. "Mass transport and structure of liquid n-alkane mixtures in the vicinity of α-quartz substrates." RSC Advances 6, no. 102 (2016): 99704–13. http://dx.doi.org/10.1039/c6ra22398b.

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19

Legros, J. C., Y. Gaponenko, A. Mialdun, T. Triller, A. Hammon, C. Bauer, W. Köhler, and V. Shevtsova. "Investigation of Fickian diffusion in the ternary mixtures of water–ethanol–triethylene glycol and its binary pairs." Physical Chemistry Chemical Physics 17, no. 41 (2015): 27713–25. http://dx.doi.org/10.1039/c5cp04745e.

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All diagonal and off-diagonal Fickian diffusion coefficients in the ternary liquid mixture water–ethanol–triethylenglycol and its binary subsystems have been measured. The figure shows the main diffusion coefficient D₁₁ over the composition space.

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20

Tzan, Ying Liang, and Yu Min Yang. "Experimental Study of Surfactant Effects on Pool Boiling Heat Transfer." Journal of Heat Transfer 112, no. 1 (February 1, 1990): 207–12. http://dx.doi.org/10.1115/1.2910346.

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In the first part of this work, nucleate boiling of aqueous solutions of sodium lauryl sulfate (SLS) over relatively wide ranges of concentration and heat flux was carried out in a pool boiling apparatus. The experimental results show that a small amount of surface active additive makes the nucleate boiling heat transfer coefficient h considerably higher, and that there is an optimum additive concentration for higher heat fluxes. Beyond this optimum point, further increase in additive concentration makes h lower. In the second part of this work, nucleate boiling heat transfer rate for n-propanol-water binary mixtures with various amounts of sodium lauryl sulfate were measured in the same pool boiling apparatus. The importance of the mass diffusion effect, which is caused by preferential evaporation of the more volatile component at the vapor-liquid interface on the boiling of the binary mixture, has been confirmed. However, it is shown that the effect exerted by the addition of a surfactant dominates over the mass diffusion effect in dilute binary mixtures.

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21

Platten, J. K., M. M. Bou-Ali, P. Costesèque, J. F. Dutrieux, W. Köhler, C. Leppla, S. Wiegand, and G. Wittko. "Benchmark values for the Soret, thermal diffusion and diffusion coefficients of three binary organic liquid mixtures." Philosophical Magazine 83, no. 17-18 (January 2003): 1965–71. http://dx.doi.org/10.1080/0141861031000108204.

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22

He, Chaohong. "Prediction of the Concentration Dependence of Mutual Diffusion Coefficients in Binary Liquid Mixtures." Industrial & Engineering Chemistry Research 34, no. 6 (June 1995): 2148–53. http://dx.doi.org/10.1021/ie00045a027.

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23

Hsu, Yu-Du, Muoi Tang, and Yan-Ping Chen. "A group contribution correlation of the mutual diffusion coefficients of binary liquid mixtures." Fluid Phase Equilibria 173, no. 1 (August 2000): 1–21. http://dx.doi.org/10.1016/s0378-3812(00)00389-7.

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24

Beke, Dezső L. "Composition and Pressure Dependence of the Diffusion Coefficients in Binary Liquid Alloys." Defect and Diffusion Forum 297-301 (April 2010): 1371–76. http://dx.doi.org/10.4028/www.scientific.net/ddf.297-301.1371.

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There are a number of well-known empirical relations for diffusion in solids. For example the proportionality between the self-diffusion activation energy and melting point or between the entropy of the diffusion and the ratio of activation energy and the melting point (Zener rule) are perhaps the best known ‘rules of thumb’. We have shown earlier in our Laboratory, that these relations are direct consequences of the similarity of interatomic potentials seen by ions in solids. On the basis of this, similar relations were extended for impurity and self diffusion in binary solid alloys. In this paper, results for binary liquid mixtures will be reviewed. First a minimum derivation of the temperature dependence of the self-diffusion coefficient, D, is presented (minimum derivation in the sense that it states only that the reduced (dimensionless) D should be a universal function of the reduced temperature), using the similarity of interatomic potentials and dimensional analysis. Then the extension of this relation for determination of the pressure and composition dependence of the self-diffusion coefficients is described using pressure and composition dependent scaling parameters (melting point, atomic volume and mass). The obtained universal form (valid for binary liquid alloys) is very useful for the estimation of the temperature, composition and pressure dependence of the self-diffusion coefficients. Finally, the relation for the ratio of the impurity and self-diffusion coefficients is derived.

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25

Kossov, Vladimir, Yuriy Zhavrin, and Olga Fedorenko. "The Effect of Differences in the Diffusion Coefficients of Components on the Onset of Convection in Isothermal Multicomponent Systems." Defect and Diffusion Forum 367 (April 2016): 96–102. http://dx.doi.org/10.4028/www.scientific.net/ddf.367.96.

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Two series of experiments on the formation of convective flows in multicomponent liquid and gaseous mixtures are considered. In the first series, the convective structures arising during the diffusion of a binary aqueous solution of salt and sugar in an aqueous solution of pure salt were studied using the schlieren method. The observed behavior of convective cells corresponds to the instability similar to the "finger structures". In the second series, the experiments were conducted to determine the effective diffusion coefficients as a function of pressure in gas mixtures 0.5504 CH4 + 0.4496 Ar – N2 and 0.5994 H2 + 0.4006 Ar – N2. Our experiments have shown that the onset of convective flows both in liquid and gaseous multicomponent mixtures is due to the difference in the interdiffusion coefficients of the components. The experimental data for the ternary gas mixtures are described in the framework of the linear theory of stability.

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26

Thiel, Peter, Albrecht Paschke, and Jochen Winkelmann. "Determination of Binary Diffusion Coefficients in Liquid Nonelectrolyte Mixtures using the Taylor Dispersion Technique." Berichte der Bunsengesellschaft für physikalische Chemie 96, no. 6 (June 1992): 750–53. http://dx.doi.org/10.1002/bbpc.19920960603.

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27

Ecenarro, O., J. A. Madariaga, J. L. Navarro, C. M. Santamaria, J. A. Carrion, and J. M. Saviron. "Thermogravitational separation and the thermal diffusion factor near critical points in binary liquid mixtures." Journal of Physics: Condensed Matter 5, no. 15 (April 12, 1993): 2289–94. http://dx.doi.org/10.1088/0953-8984/5/15/002.

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28

Silverman, Micah, and Daniel Hallinan. "The relationship between self-diffusion activation energy and Soret coefficient in binary liquid mixtures." Chemical Engineering Science 240 (August 2021): 116660. http://dx.doi.org/10.1016/j.ces.2021.116660.

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29

Klinov, Alexander, and Ivan Anashkin. "Diffusion in Binary Aqueous Solutions of Alcohols by Molecular Simulation." Processes 7, no. 12 (December 12, 2019): 947. http://dx.doi.org/10.3390/pr7120947.

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Based on the molecular dynamics method, the calculations for diffusion coefficients were carried out in binary aqueous solutions of three alcohols: ethanol, isopropanol, and tert-butanol. The intermolecular potential TIP4P/2005 was used for water; and five force fields were analyzed for the alcohols. The force fields providing the best accuracy of calculation were identified based on a comparison of the calculated self-diffusion coefficients of pure alcohols with the experimental data for internal (Einstein) diffusion coefficients of alcohols in solutions. The temperature and concentration dependences of the interdiffusion coefficients were determined using Darken’s Equation. Transport (Fickian) diffusion coefficients were calculated using a thermodynamic factor determined by the non-random two-liquid (NRTL) and Willson models. It was demonstrated that for adequate reproduction of the experimental data when calculating the transport diffusion coefficients, the thermodynamic factor has to be 0.64. Simple approximations were obtained, providing satisfactory accuracy in calculating the concentration and temperature dependences of the transport diffusion coefficients in the studied mixtures.

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30

Kern, Ju¨rgen, and Peter Stephan. "Investigation of Decisive Mixture Effects in Nucleate Boiling of Binary Mixtures Using a Theoretical Model." Journal of Heat Transfer 125, no. 6 (November 19, 2003): 1116–22. http://dx.doi.org/10.1115/1.1622716.

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In the present paper an attempt is made to clarify the influence of mixture effects upon heat transfer in nucleate boiling of binary mixtures. The studies are based on a theoretical model that is briefly summarized. Evaluating heat and mass transfer around a single vapor bubble emphasizes a strong influence of the so-called micro region where the liquid-vapor phase interface approaches the wall. Due to the preferential evaporation of one component of the mixture, strong concentration gradients occur in the micro region. These microscale composition effects cause diffusive mass transfer, Marangoni convection, and a variation of the liquid-vapor phase equilibrium as well as a variation of the thermophysical properties. From a macroscopic point of view the bubble site density and the departure diameter vary with the composition of the liquid. By means of parameter studies decisive mixture effects are identified and their relevance in the nucleate boiling process is stated. The heat transfer coefficient crucially depends on the bubble site density and departure diameter. For increasing bubble site density, the influence of microscopic concentration gradients increases. But only the variation of liquid-vapor phase equilibrium becomes important, while diffusive mass transfer and Marangoni convection can be neglected.

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31

Akhmetshina, Alsu, Nail Yanbikov, Artem Atlaskin, Maxim Trubyanov, Amal Mechergui, Ksenia Otvagina, Evgeny Razov, Alla Mochalova, and Ilya Vorotyntsev. "Acidic Gases Separation from Gas Mixtures on the Supported Ionic Liquid Membranes Providing the Facilitated and Solution-Diffusion Transport Mechanisms." Membranes 9, no. 1 (January 5, 2019): 9. http://dx.doi.org/10.3390/membranes9010009.

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Nowadays, the imidazolium-based ionic liquids containing acetate counter-ions are attracting much attention as both highly selective absorbents of the acidic gases and CO2 carriers in the supported ionic liquid membranes. In this regard, the investigation of the gas transport properties of such membranes may be appropriate for better understanding of various factors affecting the separation performance and the selection of the optimal operating conditions. In this work, we have tested CH4, CO2 and H2S permeability across the supported ionic liquid membranes impregnated by 1-butyl-3-methylimidazolium acetate (bmim[OAc]) with the following determination of the ideal selectivity in order to compare the facilitated transport membrane performance with the supported ionic liquid membrane (SILM) that provides solution-diffusion mechanism, namely, containing 1-butyl-3-methylimidazolium tetrafluoroborate (bmim[BF4]). Both SILMs have showed modest individual gases permeability and ideal selectivity of CO2/CH4 and H2S/CH4 separation that achieves values up to 15 and 32, respectively. The effect of the feed gas mixture composition on the permeability of acidic gases and permeselectivity of the gas pair was investigated. It turned out that the permeation behavior for the bmim[OAc]-based SILM toward the binary CO2/CH4, H2S/CH4 and ternary CO2/H2S/CH4 mixtures was featured with high acidic gases selectivity due to the relatively low methane penetration through the liquid phase saturated by acidic gases.

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32

Chilukoti, Hari Krishna, Gota Kikugawa, and Taku Ohara. "Self-diffusion Coefficient and Structure of Binary n-Alkane Mixtures at the Liquid–Vapor Interfaces." Journal of Physical Chemistry B 119, no. 41 (October 5, 2015): 13177–84. http://dx.doi.org/10.1021/acs.jpcb.5b07189.

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33

Olesik, Susan V., and Jerry L. Woodruff. "Liquid mass-transport theories applied to molecular diffusion in binary and ternary supercritical fluid mixtures." Analytical Chemistry 63, no. 7 (April 1991): 670–76. http://dx.doi.org/10.1021/ac00007a005.

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34

Cao, Xuepu, Mi Zhou, Shengkun Jia, Xigang Yuan, and Kuo-Tsong Yu. "Maxwell–Stefan diffusion coefficient model derived from entropy generation minimization principle for binary liquid mixtures." Chemical Engineering Science 207 (November 2019): 30–38. http://dx.doi.org/10.1016/j.ces.2019.06.011.

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35

Chen, Song, Liang Chen, Yun Shan Bai, Xin Biao Mao, You Qun Chu, and Chun’an Ma. "Electrochemical Reduction Behavior of Nitrobenzene in Binary Composite Ionic Liquids Mixtures." Advanced Materials Research 610-613 (December 2012): 413–16. http://dx.doi.org/10.4028/www.scientific.net/amr.610-613.413.

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The electrochemical reduction behaviors of nitrobenzene in composite ionic liquids were investigated by cyclic voltammetry. The results showed that the electrochemical reduction characteristics of nitrobenzene in binary composite ionic liquids was improved in comparing with pure ionic liquids BMimBF4 and BMimPF6. The reaction velocity of nitrobenzene in composite ionic liquids was controlled by diffusion. With increasing temperature or the concentration of nitrobenzene, the peak current was increased and the peak potential was varied complicated.

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36

Zhu, Qingyu, Geoff D. Moggridge, and Carmine D’Agostino. "A local composition model for the prediction of mutual diffusion coefficients in binary liquid mixtures from tracer diffusion coefficients." Chemical Engineering Science 132 (August 2015): 250–58. http://dx.doi.org/10.1016/j.ces.2015.04.021.

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37

Kandlikar, S. G. "Boiling Heat Transfer With Binary Mixtures: Part I—A Theoretical Model for Pool Boiling." Journal of Heat Transfer 120, no. 2 (May 1, 1998): 380–87. http://dx.doi.org/10.1115/1.2824260.

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Experimental evidence available in the literature indicates that the pool boiling heat transfer with binary mixtures is lower than the respective mole- or mass-fraction-averaged value. Although a few investigators have presented analytical work to model this phenomenon, empirical methods and correlations are used extensively. In the present work, a theoretical analysis is presented to estimate the mixture effects on heat transfer. The ideal heat transfer coefficient used currently in the literature to represent the pool boiling heat transfer in the absence of mass diffusion effects is based on empirical considerations, and has no theoretical basis. In the present work, a new pseudo-single component heat transfer coefficient is introduced to account for the mixture property effects more accurately. The liquid composition and the interface temperature at the interface of a growing bubble are predicted analytically and their effect on the heat transfer is estimated. The present model is compared with the theoretical model of Calus and Leonidopoulos (1974), and two empirical models, Calus and Rice (1972) and Fujita et al. (1996). The present model is able to predict the heat transfer coefficients and their trends in azeotrope forming mixtures (benzene/methanol, R-23/R-13 and R-22/R-12) as well as mixtures with widely varying boiling points (water/ethylene glycol and methanol/water).

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38

Guevara-Carrion, Gabriela, Tatjana Janzen, Y. Mauricio Muñoz-Muñoz, and Jadran Vrabec. "Mutual diffusion of binary liquid mixtures containing methanol, ethanol, acetone, benzene, cyclohexane, toluene, and carbon tetrachloride." Journal of Chemical Physics 144, no. 12 (March 28, 2016): 124501. http://dx.doi.org/10.1063/1.4943395.

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39

Rowley, R. L., and M. D. Hall. "Heats of transport from the diffusion thermoeffect in binary liquid mixtures of toluene, chlorobenzene, and bromobenzene." Journal of Chemical Physics 85, no. 6 (September 15, 1986): 3550–55. http://dx.doi.org/10.1063/1.450927.

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40

Marbach, Wolfgang, Hermann Gerhard Hertz, and Hermann Weingärtner. "Self- and Mutual Diffusion Coefficients of some Binary Liquid n-Alkane Mixtures — A Velocity Correlation Study —." Zeitschrift für Physikalische Chemie 189, Part_1 (January 1995): 63–79. http://dx.doi.org/10.1524/zpch.1995.189.part_1.063.

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41

Moggridge, G. D. "Prediction of the mutual diffusivity in binary non-ideal liquid mixtures from the tracer diffusion coefficients." Chemical Engineering Science 71 (March 2012): 226–38. http://dx.doi.org/10.1016/j.ces.2011.12.016.

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42

YAMAZAKI, TAMIO. "PARAMETERIZATION OF COARSE GRAINED FORCE FIELDS FOR DYNAMIC PROPERTY OF ETHYLENE GLYCOL OLIGOMERS/WATER BINARY MIXTURES." Journal of Theoretical and Computational Chemistry 12, no. 06 (September 2013): 1350051. http://dx.doi.org/10.1142/s021963361350051x.

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To evaluate shear viscosity of ethylene glycol oligomers (EGO)/water binary mixture by means of coarse-grained molecular dynamics (CG-MD) simulations, we proposed the self-diffusion-coefficient-based parameterization of non-bonded interactions among CG particles. Our parameterization procedure consists of three steps: (1) determination of bonded potentials, (2) scaling for time and solvent diffusivity and (3) optimization of Lennard-Jones parameters to reproduce experimental self-diffusion coefficient and density data. With the determined parameters and the scaling relations, we evaluated shear viscosities of aqueous solutions of EGOs with various molecular weights and concentrations. Our simulation results are in close agreement with the experimental data. The largest simulation in this article corresponds to a 1.2 μs atomistic simulation for 100,000 atoms. Our CG model with the parameterization scheme for CG particles may be useful to study the dynamic properties of a liquid which contains relatively low molecular weight polymers or oligomers.

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43

D'Agostino, Carmine. "Hole theory as a prediction tool for Brownian diffusive motion in binary mixtures of liquids." RSC Advances 7, no. 82 (2017): 51864–69. http://dx.doi.org/10.1039/c7ra10787k.

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44

Wolff, Ludger, Seyed Hossein Jamali, Tim M. Becker, Othonas A. Moultos, Thijs J. H. Vlugt, and André Bardow. "Prediction of Composition-Dependent Self-Diffusion Coefficients in Binary Liquid Mixtures: The Missing Link for Darken-Based Models." Industrial & Engineering Chemistry Research 57, no. 43 (October 4, 2018): 14784–94. http://dx.doi.org/10.1021/acs.iecr.8b03203.

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45

Erkey, C., K. A. Alhamid, and A. Akgerman. "Investigation of the effects of molecular association on diffusion in binary liquid mixtures at the infinite dilution limit." Journal of Chemical Physics 94, no. 5 (March 1991): 3867–71. http://dx.doi.org/10.1063/1.460662.

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46

Moggridge, G. D. "Prediction of the mutual diffusivity in binary liquid mixtures containing one dimerising species, from the tracer diffusion coefficients." Chemical Engineering Science 76 (July 2012): 199–205. http://dx.doi.org/10.1016/j.ces.2012.04.014.

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47

Tovbin, Yu K., A. B. Rabinovich, and D. V. Yeremich. "Kinetic Coefficients for Mixed Adsorbate Fluids in Narrow Pores." Adsorption Science & Technology 25, no. 6 (July 2007): 395–415. http://dx.doi.org/10.1260/026361707783908328.

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The kinetic coefficients (trace diffusion, mutual diffusion and shear viscosity) of molecules in slit-like and sphero-cylindrical mesoporous systems were studied in terms of the modified lattice-gas model (LGM). The LGM equations were derived for molecules of the mixture having a spherical shape and similar size. A new equation for the velocity of the thermal molecule was used. The theory takes the change in the mechanism of particle migration in different phases into account, viz. from pair collisions for the gas to the overcoming of the activation barrier by thermofluctuation for dense phases. At low mixture densities corresponding to an ideal gas phase, the LGM expression for the mutual diffusion coefficient agrees with the expression of the rigorous kinetic theory of gases. The theory allows the calculation of the kinetic coefficients for the components of binary mixtures in full gas-liquid density areas. The supramolecular structure of the sphero-cylindrical system was modelled by sections with a simple regular geometry (cylindrical and spherical) with the additional inclusion of junctions between different pore sections. The contributions of the near-wall regions caused by the molecule-wall potential to the general appearance of the phase diagrams and the effect of the pore size on the capillary condensation conditions were discussed.

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48

Frisken, B. J., Andrea J. Liu, and David S. Cannell. "Critical Fluids in Porous Media." MRS Bulletin 19, no. 5 (May 1994): 19–24. http://dx.doi.org/10.1557/s0883769400036526.

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The behavior of fluids confined in porous materials has been of interest to engineers and scientists for many decades. Among the applications driving this research are the use of porous membranes to achieve liquid-liquid separations and to deionize water, the use of porous materials as beds for catalysis, and the need to extract liquids (especially oil and water) from such media. Many of these applications depend on transport, which is governed by flow or diffusion in the imbibed fluids. Both the flow and diffusion of multiphase fluids in porous media, however, strongly depend on the morphology of phase-separated domains, and on the kinetics of domain growth. Thus, it is worthwhile to study the behavior of multiphase fluids in porous media in the absence of flow. Recently, much attention has focused on even simpler systems that still capture these essential features, namely, near-critical binary liquid mixtures and vapor-liquid systems in model porous media, such as Vycor and dilute silica gels. Although near-critical fluids may seem rather artificial as models for multiphase liquids, there are several advantages associated with them. In general, domain morphology and growth kinetics are governed primarily by competition between interfacial tension and the preferential attraction of one phase to the surface of the medium. In near-critical fluids, the relative strength of these two energy scales is sensitive to temperature, and can therefore be altered in a controlled fashion. In addition, the kinetics of domain growth are sensitive to the temperature quench depth, and can be controlled.

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49

Janzen, T., G. Guevara-Carrión, and J. Vrabec. "Mutual Diffusion of Binary and Ternary Liquid Mixtures Containing Acetone, Benzene, Cyclohexane, Methanol, Tetrachloromethane, and Toluene by Molecular Simulation." Chemie Ingenieur Technik 87, no. 8 (July 28, 2015): 1091–92. http://dx.doi.org/10.1002/cite.201550005.

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50

Kandpal, Charu, J. D. Pandey, Ranjan Dey, Arvind Kumar Singh, and Vinod Kumar Singh. "Comparative study of viscosity, diffusion coefficient, thermal conductivity and Gibbs free energy for binary liquid mixtures at varying temperatures." Journal of Molecular Liquids 333 (July 2021): 115858. http://dx.doi.org/10.1016/j.molliq.2021.115858.

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