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The Darken Relation for Multicomponent Diffusion in Liquid Mixtures of Linear Alkanes:  An Investigation Using Molecular Dynamics (MD) Simulations

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    The Darken Relation for Multicomponent Diffusion in Liquid Mixtures of Linear Alkanes:  An Investigation Using Molecular Dynamics (MD) Simulations
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    Van ‘t Hoff Institute for Molecular Sciences, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands
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    Industrial & Engineering Chemistry Research

    Cite this: Ind. Eng. Chem. Res. 2005, 44, 17, 6939–6947
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    https://doi.org/10.1021/ie050146c
    Published July 7, 2005
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    Abstract

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    Molecular dynamics (MD) simulations have been performed for binary, ternary, and quaternary liquid mixtures of linear alkanes containing 1−16 carbons. Both the self-diffusivities (Di,self) and the Maxwell−Stefan (M−S) diffusivities (Đij) were determined from the MD simulations for various mixture compositions. The self-diffusivity was determined to be a linear function of the mass fractions ωj of the constituent species in the mixture:  Di,self = ωj where is the self-diffusivity of infinitely dilute species i in species j. The Maxwell−Stefan diffusivity of the binary i−j pair in a multicomponent mixture was determined to be predicted reasonably well by the generalization of the Darken relation:  Đij = [xi/(xi + xj)]Dj,self + [xj/(xi + xj)]Di,self, where xi is the mole fraction of species i.

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    The Darken relation for multicomponent diffusion in liquid mixtures. An investigation using MD simulations. Appendix A contains the complete set of data on Di,self and Đij for each campaign listed in Table 1; Appendix B contains the detailed procedure for calculation of the M−S diffusivities Đij from the Onsager coefficients Λij determined from MD simulations. (PDF.) This material is available free of charge via the Internet at http://pubs.acs.org.

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    74. Antara Mazumder, Breanna M. Dobyns, Michael P. Howard, Bryan S. Beckingham. Theoretical and Experimental Considerations for Investigating Multicomponent Diffusion in Hydrated, Dense Polymer Membranes. Membranes 2022, 12 (10) , 942. https://doi.org/10.3390/membranes12100942
    75. Ying Zhang, Songtao Cao, Yuqi Su, Maogang He. Mutual diffusion coefficients of ethanol + isooctane and n-butanol + isooctane mixtures and tests of a new local-composition prediction model for diffusion in binary liquids. The Journal of Chemical Thermodynamics 2022, 172 , 106812. https://doi.org/10.1016/j.jct.2022.106812
    76. Mehdi Ghasemi, Sina Omrani, Saeed Mahmoodpour, Tianhang Zhou. Molecular dynamics simulation of hydrogen diffusion in water-saturated clay minerals; implications for Underground Hydrogen Storage (UHS). International Journal of Hydrogen Energy 2022, 47 (59) , 24871-24885. https://doi.org/10.1016/j.ijhydene.2022.05.246
    77. Christoph Helfenritter, Matthias Kind. Multi-Component Diffusion in the Vicinity of a Growing Crystal. Crystals 2022, 12 (6) , 872. https://doi.org/10.3390/cryst12060872
    78. Gabriela Guevara-Carrion, Robin Fingerhut, Jadran Vrabec. Diffusion in multicomponent aqueous alcoholic mixtures. Scientific Reports 2021, 11 (1) https://doi.org/10.1038/s41598-021-91727-w
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    80. Sina Omrani, Saeed Mahmoodpour, Behzad Rostami, Mehdi Salehi Sedeh, Ingo Sass. Diffusion coefficients of CO 2 –SO 2 –water and CO 2 –N 2 –water systems and their impact on the CO 2 sequestration process: Molecular dynamics and dissolution process simulations. Greenhouse Gases: Science and Technology 2021, 11 (4) , 764-779. https://doi.org/10.1002/ghg.2078
    81. Micah Silverman, Daniel Hallinan. The relationship between self-diffusion activation energy and Soret coefficient in binary liquid mixtures. Chemical Engineering Science 2021, 240 , 116660. https://doi.org/10.1016/j.ces.2021.116660
    82. Alper T. Celebi, Seyed Hossein Jamali, André Bardow, Thijs J. H. Vlugt, Othonas A. Moultos. Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far. Molecular Simulation 2021, 47 (10-11) , 831-845. https://doi.org/10.1080/08927022.2020.1810685
    83. Tatyana Lyubimova, Sergei Prokopev, Valentina Shevtsova. Behaviour of a Ternary Mixture with the Net Separation Ratio Close to Zero. Journal of Physics: Conference Series 2021, 1945 (1) , 012030. https://doi.org/10.1088/1742-6596/1945/1/012030
    84. Robin Fingerhut, Gabriela Guevara-Carrion, Isabel Nitzke, Denis Saric, Joshua Marx, Kai Langenbach, Sergei Prokopev, David Celný, Martin Bernreuther, Simon Stephan, Maximilian Kohns, Hans Hasse, Jadran Vrabec. ms2: A molecular simulation tool for thermodynamic properties, release 4.0. Computer Physics Communications 2021, 262 , 107860. https://doi.org/10.1016/j.cpc.2021.107860
    85. Thiago J.P. dos Santos, Frederico W. Tavares, Charlles R.A. Abreu. Fick diffusion coefficients via molecular dynamics: An alternative approach in the Fourier domain. Journal of Molecular Liquids 2021, 329 , 115460. https://doi.org/10.1016/j.molliq.2021.115460
    86. Xiao Zhao, Tengfei Luo, Hui Jin. A predictive model for self-, Maxwell-Stefan, and Fick diffusion coefficients of binary supercritical water mixtures. Journal of Molecular Liquids 2021, 324 , 114735. https://doi.org/10.1016/j.molliq.2020.114735
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    88. J. David Bazak, J. P. Allen, S. A. Krachkovskiy, G. R. Goward. Mapping of Lithium-Ion Battery Electrolyte Transport Properties and Limiting Currents with In Situ MRI. Journal of The Electrochemical Society 2020, 167 (14) , 140518. https://doi.org/10.1149/1945-7111/abc0c9
    89. David Rosenberger, Nicholas Lubbers, Timothy C. Germann. Evaluating diffusion and the thermodynamic factor for binary ionic mixtures. Physics of Plasmas 2020, 27 (10) https://doi.org/10.1063/5.0017788
    90. Jinho Ryu, Takuji Oda, Hisashi Tanigawa. Comparison and validation of the lattice thermal conductivity formulas used in equilibrium molecular dynamics simulations for binary systems. Computational Materials Science 2020, 178 , 109615. https://doi.org/10.1016/j.commatsci.2020.109615
    91. Ubaya A. Higgoda, Chathura J. Kankanamge, Robert Hellmann, Thomas M. Koller, Andreas P. Fröba. Fick diffusion coefficients of binary fluid mixtures consisting of methane, carbon dioxide, and propane via molecular dynamics simulations based on simplified pair-specific ab initio-derived force fields. Fluid Phase Equilibria 2019, 502 , 112257. https://doi.org/10.1016/j.fluid.2019.112257
    92. I. Siemons, R.M. Boom, R.G.M. van der Sman, M.A.I. Schutyser. Moisture diffusivity in concentrated and dry protein-carbohydrate films. Food Hydrocolloids 2019, 97 , 105219. https://doi.org/10.1016/j.foodhyd.2019.105219
    93. Alexander Klinov, Ivan Anashkin. Diffusion in Binary Aqueous Solutions of Alcohols by Molecular Simulation. Processes 2019, 7 (12) , 947. https://doi.org/10.3390/pr7120947
    94. A. J. White, C. Ticknor, E. R. Meyer, J. D. Kress, L. A. Collins. Multicomponent mutual diffusion in the warm, dense matter regime. Physical Review E 2019, 100 (3) https://doi.org/10.1103/PhysRevE.100.033213
    95. Cheng Chen, Xi Jiang. Transport property prediction and inhomogeneity analysis of supercritical n-Dodecane by molecular dynamics simulation. Fuel 2019, 244 , 48-60. https://doi.org/10.1016/j.fuel.2019.01.181
    96. Ioannis N. Tsimpanogiannis, Othonas A. Moultos, Luís F. M. Franco, Marcelle B. de M. Spera, Máté Erdős, Ioannis G. Economou. Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies. Molecular Simulation 2019, 45 (4-5) , 425-453. https://doi.org/10.1080/08927022.2018.1511903
    97. Rajamani Krishna. Diffusing uphill with James Clerk Maxwell and Josef Stefan. Chemical Engineering Science 2019, 195 , 851-880. https://doi.org/10.1016/j.ces.2018.10.032
    98. Tatjana Janzen, Robin Fingerhut, Matthias Heinen, Andreas Köster, Y. Mauricio Muñoz-Muñoz, Jadran Vrabec. Molecular Modeling and Simulation: Force Field Development, Evaporation Processes and Thermophysical Properties of Mixtures. 2019, 457-474. https://doi.org/10.1007/978-3-030-13325-2_29
    99. Gabriela Guevara-Carrion, Yuri Gaponenko, Aliaksandr Mialdun, Tatjana Janzen, Valentina Shevtsova, Jadran Vrabec. Interplay of structure and diffusion in ternary liquid mixtures of benzene + acetone + varying alcohols. The Journal of Chemical Physics 2018, 149 (6) https://doi.org/10.1063/1.5044431
    100. Vladimir Berezovsky, Sven Öberg. Computational study of the CO adsorption and diffusion in zeolites: validating the Reed–Ehrlich model. Adsorption 2018, 24 (4) , 403-413. https://doi.org/10.1007/s10450-018-9948-z
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    Cite this: Ind. Eng. Chem. Res. 2005, 44, 17, 6939–6947
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