Trans-scale influence of molecular states and intermolecular interactions on self-diffusion
Understanding self-diffusion in fluids is critical for advancing material transport theories and optimizing engineering applications. This study employs Molecular Dynamics (MD) simulations to investigate how molecular-scale interactions (σ, ϵ) and molecular energy states (EK,EP) influence self-diffu...
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| Vydáno v: | International journal of heat and mass transfer Ročník 247; s. 127109 |
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| Jazyk: | angličtina |
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Elsevier Ltd
01.09.2025
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| ISSN: | 0017-9310 |
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| Abstract | Understanding self-diffusion in fluids is critical for advancing material transport theories and optimizing engineering applications. This study employs Molecular Dynamics (MD) simulations to investigate how molecular-scale interactions (σ, ϵ) and molecular energy states (EK,EP) influence self-diffusion. Building on these insights, a novel mathematical model is developed, incorporating these parameters, and validated against experimental data, achieving superior predictive accuracy over existing models with Average Absolute Deviation (AAD = 0.7%). The findings provide a quantitative framework linking molecular interactions to macroscopic transport phenomena, offering deeper insights into self-diffusion in nano-engineering applications.
•Trans-scale effects of molecular interactions and energy states on self-diffusion are explored.•Roles of mean free path, kinetic energy, and interaction intensity in self-diffusion revealed.•Molecular-scale-based model shows significant advantage over existing self-diffusion models. |
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| AbstractList | Understanding self-diffusion in fluids is critical for advancing material transport theories and optimizing engineering applications. This study employs Molecular Dynamics (MD) simulations to investigate how molecular-scale interactions (σ, ϵ) and molecular energy states (EK,EP) influence self-diffusion. Building on these insights, a novel mathematical model is developed, incorporating these parameters, and validated against experimental data, achieving superior predictive accuracy over existing models with Average Absolute Deviation (AAD = 0.7%). The findings provide a quantitative framework linking molecular interactions to macroscopic transport phenomena, offering deeper insights into self-diffusion in nano-engineering applications.
•Trans-scale effects of molecular interactions and energy states on self-diffusion are explored.•Roles of mean free path, kinetic energy, and interaction intensity in self-diffusion revealed.•Molecular-scale-based model shows significant advantage over existing self-diffusion models. |
| ArticleNumber | 127109 |
| Author | Fan, Jianren Arampour, Meysam E. Jin, Hanhui |
| Author_xml | – sequence: 1 givenname: Meysam E. surname: Arampour fullname: Arampour, Meysam E. organization: School of Aeronautics and Astronautics, Zhejiang University, Hangzhou, 310027, China – sequence: 2 givenname: Hanhui orcidid: 0000-0003-4922-4200 surname: Jin fullname: Jin, Hanhui email: enejhh@emb.zju.edu.cn organization: School of Aeronautics and Astronautics, Zhejiang University, Hangzhou, 310027, China – sequence: 3 givenname: Jianren surname: Fan fullname: Fan, Jianren organization: State Key Laboratory of Clean Energy Utilization, Zhejiang University, Hangzhou, 310027, China |
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| Cites_doi | 10.1080/14786445508641925 10.1016/j.ijheatmasstransfer.2023.124371 10.1063/1.1673845 10.1016/0378-4371(84)90136-5 10.1016/j.cpc.2021.108171 10.1016/j.ijheatmasstransfer.2024.125215 10.1016/j.ijheatmasstransfer.2024.126104 10.1016/S0009-2509(98)00036-0 10.1017/S0022112095004320 10.1038/38686 10.1103/PhysRevLett.93.224501 10.1038/381137a0 10.1017/S0022112097006496 10.1063/5.0093658 10.1016/j.ijheatmasstransfer.2023.124400 10.2307/3607024 10.1016/j.ijheatmasstransfer.2025.126688 10.1103/PhysRevLett.129.090601 10.1016/j.ijheatmasstransfer.2023.124178 10.1021/acs.jpcb.2c01723 10.1016/j.ijheatmasstransfer.2024.125407 10.1103/PhysRevA.43.4254 10.1016/S0378-3812(00)00342-3 10.1103/PhysRevE.107.054138 10.1103/PhysRev.119.1 10.1039/C7LC00433H 10.1103/PhysRevE.110.014126 10.1103/PhysRevLett.132.256201 10.1021/acs.jctc.8b01255 10.1063/5.0011512 10.1021/nl1023595 10.1103/PhysRevLett.122.127202 10.1080/00268978700102371 10.1038/35059035 10.1017/jfm.2016.48 10.1007/BF02575252 10.1103/PhysRevLett.121.160603 10.1002/andp.19053220806 10.1021/ie9701332 10.1016/j.cej.2023.148215 10.1016/j.cemconres.2022.106775 10.1016/j.ijheatmasstransfer.2024.125901 10.1017/S0022112099006576 10.1016/S0378-3812(01)00669-0 10.1103/PhysRev.159.98 10.1021/acs.jctc.2c01040 10.1063/1.442716 10.1073/pnas.071034098 10.1039/ft9959100245 10.1103/PhysRevB.37.5677 10.1016/j.ijheatmasstransfer.2024.126010 10.1103/PhysRevE.99.023312 10.1016/j.fluid.2009.01.001 10.1016/j.cej.2023.147743 |
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| Keywords | Molecular dynamics Molecular-scale interactions Energy states Mean free path Lennard-Jones potential Self-diffusion |
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| References | Salim, Trebble (b48) 1995; 91 Liu, Silva, Macedo (b50) 1998 Allers, Keth, Alam (b56) 2022 Malik, Burch, Bazant, Ceder (b44) 2010; 10 Straub (b52) 1992 Erpenbeck, Wood (b53) 1991; 43 Alam, Allers, Leverant, Harvey (b58) 2022; 157 Berger Bioucas, Koller, Fröba (b8) 2024; 232 Alder, Gass, Wainwright (b49) 1970; 53 Auer, Frenkel (b6) 2001; 409 Bardow, Kriesten, Voda, Casanova, Blümich, Marquardt (b14) 2009; 278 Einstein (b24) 1905; 322 Huang, Bao, Duan (b4) 2023; 214 Easteal, Woolf, Jolly (b40) 1984; 127 Thompson, Troian (b5) 1997; 389 F.B.P. (b15) 1939; 23 Graham (b11) 1850; 140 Heyes (b30) 1988; 37 Natarajan, Hunt, Taylor (b43) 1995; 304 De Nardis, Bernard, Doyon (b16) 2018; 121 Magnico, To (b39) 2023; 214 Wang, Wang, Yin, Qu (b3) 2025; 241 Allers, Harvey, Garzon, Alam (b54) 2020; 153 Sampayo Puelles, Hoyuelos (b23) 2024; 110 Yu, Jianren (b21) 2021; 33 Wheeler, Newman (b37) 2004; 53 Swope, Andersen, Berens, Wilson (b60) 1982 Fick (b12) 1855; 10 Kalz, Vuijk, Abdoli, Sommer, Löwen, Sharma (b22) 2022; 129 . Testa, Svensson, Jackson, Campbell, Gregori (b27) 2023; 107 Zhu, Lu, Zhou, Wang, Shi (b35) 2002; 194–197 Cheng, Surblys, Ohara (b36) 2024; 234 Ruckenstein, Eli-Liu, Hongqin (b51) 1997 Dzugutov (b31) 1996; 381 Verlet (b59) 1967; 159 Mizerski, Wajnryb (b41) 2016; 791 Campbell (b19) 1997; 348 Chai, Guo, Wang, Shi (b7) 2019; 99 Leverant, Greathouse, Harvey, Alam (b55) 2023 Chenlang, Xingyi (b9) 2024; 36 Zheng, Jin, Li, Dong, Yang, Liu (b1) 2024; 223 Keblinski, Phillpot, Choi, Eastman (b62) 2001 Kalz, Vuijk, Abdoli, Sommer, Löwen, Sharma (b28) 2022; 129 Lei, Huang, Zhao, Liu, Yue (b34) 2024; 225 Zeng, Jiang, Xu (b46) 2023; 210 Magnico, To (b25) 2023; 214 Kueh, Hung (b33) 2024; 233 Fang, Pan, Wu, Lu, Ouyang, Liu (b26) 2024; 132 Cheng, Jun (b18) 2024; 36 Thompson, Aktulga, Berger, Bolintineanu, Brown, Crozier, in ’t Veld, Kohlmeyer, Moore, Nguyen, Shan, Stevens, Tranchida, Trott, Plimpton (b61) 2022 Peters, Wolff, Haase, Thien, Brands, Koß, Bardow (b13) 2017; 17 Honorio, Carasek, Cascudo (b57) 2022; 155 Rowley, Kabelac (b42) 1997 Shao, Fan, Wang, Huang, Ju, Li (b45) 2024; 480 Hummer, Szabo (b64) 2001 Foss, Brady (b10) 1999; 401 van Erp, Moroni, Bolhuis (b63) 2005 Huang, Cheng, Cao, Wang, Jia, Cao (b29) 2024; 479 Li, Ni (b20) 2022 Zhu, Tajkhorshid, Schulten (b2) 2004; 93 Speedy, J. Robin, Diffusion in the hard sphere fluid, Mol. Phys. Mace, Barthel, Smit (b38) 2019 Zhou, Lu, Wang, Shi (b65) 2000 Gopalakrishnan, Vasseur (b17) 2019; 122 Helfand (b32) 1960; 119 Campbell (10.1016/j.ijheatmasstransfer.2025.127109_b19) 1997; 348 Kueh (10.1016/j.ijheatmasstransfer.2025.127109_b33) 2024; 233 Malik (10.1016/j.ijheatmasstransfer.2025.127109_b44) 2010; 10 Verlet (10.1016/j.ijheatmasstransfer.2025.127109_b59) 1967; 159 Leverant (10.1016/j.ijheatmasstransfer.2025.127109_b55) 2023 Wheeler (10.1016/j.ijheatmasstransfer.2025.127109_b37) 2004; 53 Erpenbeck (10.1016/j.ijheatmasstransfer.2025.127109_b53) 1991; 43 Graham (10.1016/j.ijheatmasstransfer.2025.127109_b11) 1850; 140 van Erp (10.1016/j.ijheatmasstransfer.2025.127109_b63) 2005 Keblinski (10.1016/j.ijheatmasstransfer.2025.127109_b62) 2001 Allers (10.1016/j.ijheatmasstransfer.2025.127109_b56) 2022 Cheng (10.1016/j.ijheatmasstransfer.2025.127109_b36) 2024; 234 Li (10.1016/j.ijheatmasstransfer.2025.127109_b20) 2022 Ruckenstein (10.1016/j.ijheatmasstransfer.2025.127109_b51) 1997 Zeng (10.1016/j.ijheatmasstransfer.2025.127109_b46) 2023; 210 Fang (10.1016/j.ijheatmasstransfer.2025.127109_b26) 2024; 132 Peters (10.1016/j.ijheatmasstransfer.2025.127109_b13) 2017; 17 Mizerski (10.1016/j.ijheatmasstransfer.2025.127109_b41) 2016; 791 Berger Bioucas (10.1016/j.ijheatmasstransfer.2025.127109_b8) 2024; 232 Testa (10.1016/j.ijheatmasstransfer.2025.127109_b27) 2023; 107 Mace (10.1016/j.ijheatmasstransfer.2025.127109_b38) 2019 Dzugutov (10.1016/j.ijheatmasstransfer.2025.127109_b31) 1996; 381 Einstein (10.1016/j.ijheatmasstransfer.2025.127109_b24) 1905; 322 Honorio (10.1016/j.ijheatmasstransfer.2025.127109_b57) 2022; 155 Gopalakrishnan (10.1016/j.ijheatmasstransfer.2025.127109_b17) 2019; 122 Bardow (10.1016/j.ijheatmasstransfer.2025.127109_b14) 2009; 278 Lei (10.1016/j.ijheatmasstransfer.2025.127109_b34) 2024; 225 Zhu (10.1016/j.ijheatmasstransfer.2025.127109_b35) 2002; 194–197 F.B.P. (10.1016/j.ijheatmasstransfer.2025.127109_b15) 1939; 23 Straub (10.1016/j.ijheatmasstransfer.2025.127109_b52) 1992 Thompson (10.1016/j.ijheatmasstransfer.2025.127109_b61) 2022 Shao (10.1016/j.ijheatmasstransfer.2025.127109_b45) 2024; 480 Foss (10.1016/j.ijheatmasstransfer.2025.127109_b10) 1999; 401 Magnico (10.1016/j.ijheatmasstransfer.2025.127109_b25) 2023; 214 Easteal (10.1016/j.ijheatmasstransfer.2025.127109_b40) 1984; 127 Wang (10.1016/j.ijheatmasstransfer.2025.127109_b3) 2025; 241 Salim (10.1016/j.ijheatmasstransfer.2025.127109_b48) 1995; 91 Alam (10.1016/j.ijheatmasstransfer.2025.127109_b58) 2022; 157 Alder (10.1016/j.ijheatmasstransfer.2025.127109_b49) 1970; 53 Huang (10.1016/j.ijheatmasstransfer.2025.127109_b29) 2024; 479 Zhou (10.1016/j.ijheatmasstransfer.2025.127109_b65) 2000 Liu (10.1016/j.ijheatmasstransfer.2025.127109_b50) 1998 Sampayo Puelles (10.1016/j.ijheatmasstransfer.2025.127109_b23) 2024; 110 De Nardis (10.1016/j.ijheatmasstransfer.2025.127109_b16) 2018; 121 Kalz (10.1016/j.ijheatmasstransfer.2025.127109_b22) 2022; 129 Allers (10.1016/j.ijheatmasstransfer.2025.127109_b54) 2020; 153 Heyes (10.1016/j.ijheatmasstransfer.2025.127109_b30) 1988; 37 Auer (10.1016/j.ijheatmasstransfer.2025.127109_b6) 2001; 409 Yu (10.1016/j.ijheatmasstransfer.2025.127109_b21) 2021; 33 Fick (10.1016/j.ijheatmasstransfer.2025.127109_b12) 1855; 10 Huang (10.1016/j.ijheatmasstransfer.2025.127109_b4) 2023; 214 Swope (10.1016/j.ijheatmasstransfer.2025.127109_b60) 1982 Cheng (10.1016/j.ijheatmasstransfer.2025.127109_b18) 2024; 36 Rowley (10.1016/j.ijheatmasstransfer.2025.127109_b42) 1997 Helfand (10.1016/j.ijheatmasstransfer.2025.127109_b32) 1960; 119 Zheng (10.1016/j.ijheatmasstransfer.2025.127109_b1) 2024; 223 10.1016/j.ijheatmasstransfer.2025.127109_b47 Zhu (10.1016/j.ijheatmasstransfer.2025.127109_b2) 2004; 93 Chai (10.1016/j.ijheatmasstransfer.2025.127109_b7) 2019; 99 Thompson (10.1016/j.ijheatmasstransfer.2025.127109_b5) 1997; 389 Kalz (10.1016/j.ijheatmasstransfer.2025.127109_b28) 2022; 129 Natarajan (10.1016/j.ijheatmasstransfer.2025.127109_b43) 1995; 304 Magnico (10.1016/j.ijheatmasstransfer.2025.127109_b39) 2023; 214 Hummer (10.1016/j.ijheatmasstransfer.2025.127109_b64) 2001 Chenlang (10.1016/j.ijheatmasstransfer.2025.127109_b9) 2024; 36 |
| References_xml | – volume: 17 start-page: 2768 year: 2017 end-page: 2776 ident: b13 article-title: Multicomponent diffusion coefficients from microfluidics using Raman microspectroscopy publication-title: Lab Chip – volume: 214 year: 2023 ident: b25 article-title: Collisions, adsorption and self diffusion of gas in nanometric channels by molecular dynamics and stochastic simulation and the case of helium gas in graphitic slit pore publication-title: Int. J. Heat Mass Transfer – volume: 214 year: 2023 ident: b4 article-title: Numerical investigation on coupled heat transfer of an immersed tube with sCO2 working fluid in a fluidized bed at high temperature and pressure publication-title: Int. J. Heat Mass Transfer – volume: 159 start-page: 98 year: 1967 end-page: 103 ident: b59 article-title: Computer “experiments” on classical fluids. I. Thermodynamical properties of Lennard-Jones molecules publication-title: Phys. Rev. – volume: 110 year: 2024 ident: b23 article-title: Self-diffusion coefficient as a function of the thermodynamic factor publication-title: Phys. Rev. E – year: 2005 ident: b63 article-title: A novel path sampling method for the calculation of rate constants publication-title: J. Chem. Phys. – volume: 401 start-page: 243 year: 1999 end-page: 274 ident: b10 article-title: Self-diffusion in sheared suspensions by dynamic simulation publication-title: J. Fluid Mech. – year: 1992 ident: b52 article-title: Analysis of the role of attractive forces in self diffusion of a simple fluid publication-title: Taylor Fr. Ltd, Mol. Phys. – year: 1997 ident: b51 article-title: Self-diffusion in gases and liquids publication-title: Ind. Eng. Chem. Res. – volume: 10 start-page: 30 year: 1855 end-page: 39 ident: b12 article-title: V. On liquid diffusion publication-title: Philos. Mag. Ser. 1 – volume: 53 start-page: 18361 year: 2004 ident: b37 article-title: Molecular dynamics simulations of multicomponent diffusion. 1. Equilibrium method publication-title: J. Phys. Chem. B – year: 1997 ident: b42 article-title: Diffusion and viscosity equations of state for a lennard-jones fluid obtained from molecular dynamics simulations publication-title: Int. J. Thermophys. – volume: 322 start-page: 549 year: 1905 end-page: 560 ident: b24 article-title: Investigations on the theory of the Brownian movement publication-title: Ann. Phys. Vol. – volume: 155 year: 2022 ident: b57 article-title: Water self-diffusion in C-s-h: Effect of confinement and temperature studied by molecular dynamics publication-title: Cem. Concr. Res. – volume: 234 year: 2024 ident: b36 article-title: Molecular dynamics study on phase change properties and their nano-mechanism of sugar alcohols: Melting and latent heat publication-title: Int. J. Heat Mass Transfer – volume: 278 start-page: 27 year: 2009 end-page: 35 ident: b14 article-title: Prediction of multicomponent mutual diffusion in liquids: Model discrimination using NMR data publication-title: Fluid Phase Equilib. – volume: 122 year: 2019 ident: b17 article-title: Kinetic theory of spin diffusion and superdiffusion in publication-title: Phys. Rev. Lett. – volume: 53 start-page: 3813 year: 1970 end-page: 3826 ident: b49 article-title: Studies in molecular dynamics. VIII. The transport coefficients for a hard-sphere fluid publication-title: J. Chem. Phys. – volume: 241 year: 2025 ident: b3 article-title: A universal structure of neural network for predicting heat, flow and mass transport in various three-dimensional porous media publication-title: Int. J. Heat Mass Transfer – volume: 23 year: 1939 ident: b15 article-title: The mathematical theory of non-uniform gases. By S. Chapman and T. G. Cowling. pp. xxiii, 404. 30s. 1939. (Cambridge) publication-title: Math. Gaz. – volume: 153 year: 2020 ident: b54 article-title: Machine learning prediction of self-diffusion in Lennard-Jones fluids publication-title: J. Chem. Phys. – year: 2019 ident: b38 article-title: Automated multiscale approach to predict self-diffusion from a potential energy field publication-title: J. Chem. Theory Comput. – volume: 140 start-page: 1 year: 1850 end-page: 46 ident: b11 article-title: I. The Bakerian Lecture.—On the diffusion of liquids publication-title: Philos. Trans. R. Soc. Lond. – volume: 479 start-page: 147743 year: 2024 ident: b29 article-title: Molecular simulation of the dynamic distribution of complex oil components in shale nanopores during CO2-EOR publication-title: Chem. Eng. J. – volume: 409 start-page: 1020 year: 2001 end-page: 1023 ident: b6 article-title: Prediction of absolute crystal-nucleation rate in hard-sphere colloids publication-title: Nature – volume: 381 start-page: 137 year: 1996 end-page: 139 ident: b31 article-title: A universal scaling law for atomic diffusion in condensed matter publication-title: Nature – volume: 791 start-page: 237 year: 2016 end-page: 259 ident: b41 article-title: Short-time self-diffusion, collective diffusion and effective viscosity of dilute hard sphere magnetic suspensions publication-title: Journal of Fluid Mechanics – year: 2023 ident: b55 article-title: Machine learning predictions of simulated self-diffusion coefficients for bulk and confined pure liquids publication-title: J. Chem. Theory Comput. – volume: 157 year: 2022 ident: b58 article-title: Symbolic regression development of empirical equations for diffusion in Lennard-Jones fluids publication-title: J. Chem. Phys. – volume: 194–197 start-page: 1141 year: 2002 end-page: 1159 ident: b35 article-title: Prediction of diffusion coefficients for gas, liquid and supercritical fluid: application to pure real fluids and infinite dilute binary solutions based on the simulation of Lennard–Jones fluid publication-title: Proceedings of the Ninth International Conference on Properties and Phase Equilibria for Product and Process Design – volume: 480 year: 2024 ident: b45 article-title: Insights into adsorption and diffusion of CO2, CH4 and their mixture in MIL-101(Cr) via molecular simulation publication-title: Chem. Eng. J. – volume: 91 start-page: 245 year: 1995 end-page: 250 ident: b48 article-title: Modified interacting-sphere model for self-diffusion and infinite-dilution mutual-diffusivity of n-alkanes publication-title: J. Chem. Soc., Faraday Trans. – volume: 93 year: 2004 ident: b2 article-title: Collective diffusion model for water permeation through microscopic channels publication-title: Phys. Rev. Lett. – reference: Speedy, J. Robin, Diffusion in the hard sphere fluid, Mol. Phys. – volume: 43 start-page: 4254 year: 1991 end-page: 4261 ident: b53 article-title: Self-diffusion coefficient for the hard-sphere fluid publication-title: Phys. Rev. A – year: 2022 ident: b61 article-title: LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales publication-title: Comp. Phys. Comm. – volume: 233 year: 2024 ident: b33 article-title: Enhanced film-wise water evaporation through graphene nanostructures: A molecular dynamics insight publication-title: Int. J. Heat Mass Transfer – year: 2001 ident: b62 article-title: Mechanisms of heat flow in suspensions of nano-sized particles (nanofluids) publication-title: Int. J. Heat Mass Transfer – volume: 132 year: 2024 ident: b26 article-title: Diffusion-mediated superelongation in metal nanorods publication-title: Phys. Rev. Lett. – volume: 10 start-page: 4123 year: 2010 end-page: 4127 ident: b44 article-title: Particle size dependence of the ionic diffusivity publication-title: Nano Lett. – volume: 389 start-page: 360 year: 1997 end-page: 362 ident: b5 article-title: A general boundary condition for liquid flow at solid surfaces publication-title: Nature – year: 2022 ident: b20 article-title: MD2D: A python module for accurate determination of diffusion coefficient from molecular dynamics publication-title: Comput. Phys. Comm. – volume: 232 year: 2024 ident: b8 article-title: Effective thermal conductivity, effective viscosity, and particle diffusion coefficient of microemulsions consisting of water, n-decane, and a non-ionic surfactant in different regions of the phase diagram publication-title: Int. J. Heat Mass Transfer – volume: 214 year: 2023 ident: b39 article-title: Collisions, adsorption and self diffusion of gas in nanometric channels by molecular dynamics and stochastic simulation and the case of helium gas in graphitic slit pore publication-title: Int. J. Heat Mass Transfer – year: 2001 ident: b64 article-title: Free energy reconstruction from nonequilibrium single-molecule pulling experiments publication-title: Proc. Natl. Acad. Sci. – volume: 129 year: 2022 ident: b22 article-title: Collisions enhance self-diffusion in odd-diffusive systems publication-title: Phys. Rev. Lett. – volume: 119 start-page: 1 year: 1960 end-page: 9 ident: b32 article-title: Transport coefficients from dissipation in a canonical ensemble publication-title: Phys. Rev. – volume: 121 year: 2018 ident: b16 article-title: Hydrodynamic diffusion in integrable systems publication-title: Phys. Rev. Lett. – volume: 99 year: 2019 ident: b7 article-title: Maxwell-stefan-theory-based lattice Boltzmann model for diffusion in multicomponent mixtures publication-title: Phys. Rev. E – volume: 107 year: 2023 ident: b27 article-title: Self-diffusion of a relativistic lennard-jones gas via semirelativistic molecular dynamics publication-title: Phys. Rev. E – year: 1982 ident: b60 article-title: A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters publication-title: J. Chem. Phys. – volume: 36 year: 2024 ident: b9 article-title: A shale apparent gas diffusion model under the influence of adsorption effects to analyze microscopic gas diffusion behavior publication-title: Phys. Fluids – year: 2000 ident: b65 article-title: Molecular dynamics investigation on the infinite dilute diffusion coefficients of organic compounds in supercritical carbon dioxide publication-title: Fluid Phase Equilib. – reference: . – year: 2022 ident: b56 article-title: Prediction of self-diffusion in binary fluid mixtures using artificial neural networks publication-title: J. Phys. Chem. B – year: 1998 ident: b50 article-title: Unified approach to the self-diffusion coefficients of dense fluids over wide ranges of temperature and pressure—hard-sphere, square-well, Lennard–Jones and real substances publication-title: Chem. Eng. Sci. – volume: 223 year: 2024 ident: b1 article-title: A general transport model for advection-diffusion process through fractures featuring self-affine properties and mismatched phenomena publication-title: Int. J. Heat Mass Transfer – volume: 348 start-page: 85 year: 1997 end-page: 101 ident: b19 article-title: Self-diffusion in granular shear flows publication-title: J. Fluid Mech. – volume: 37 start-page: 5677 year: 1988 end-page: 5696 ident: b30 article-title: Transport coefficients of lennard-jones fluids: A molecular-dynamics and effective-hard-sphere treatment publication-title: Phys. Rev. B – volume: 304 start-page: 1 year: 1995 end-page: 25 ident: b43 article-title: Local measurements of velocity fluctuations and diffusion coefficients for a granular material flow publication-title: J. Fluid Mech. – volume: 129 year: 2022 ident: b28 article-title: Collisions enhance self-diffusion in odd-diffusive systems publication-title: Phys. Rev. Lett. – volume: 36 year: 2024 ident: b18 article-title: A comparative study on transport and interfacial physics of H2/CO2/CH4 interacting with H2O and/or silica by molecular dynamics simulation publication-title: Phys. Fluids – volume: 33 year: 2021 ident: b21 article-title: Transcritical transition of the fluid around the interface publication-title: Phys. Fluids – volume: 225 year: 2024 ident: b34 article-title: Investigating the stability mechanisms of single bulk nanobubbles: A molecular dynamics perspective publication-title: Int. J. Heat Mass Transfer – volume: 127 start-page: 344 year: 1984 end-page: 346 ident: b40 article-title: On the number dependence of hard-spheres diffusion of coefficients from molecular dynamics simulations publication-title: Phys. A – volume: 210 year: 2023 ident: b46 article-title: Restricted CO2/CH4 diffusion in nanopores: A quantitative framework to characterize nanoconfinement effect of shale organic pore publication-title: Int. J. Heat Mass Transfer – volume: 10 start-page: 30 year: 1855 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b12 article-title: V. On liquid diffusion publication-title: Philos. Mag. Ser. 1 doi: 10.1080/14786445508641925 – volume: 53 start-page: 18361 year: 2004 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b37 article-title: Molecular dynamics simulations of multicomponent diffusion. 1. Equilibrium method publication-title: J. Phys. Chem. B – volume: 214 year: 2023 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b25 article-title: Collisions, adsorption and self diffusion of gas in nanometric channels by molecular dynamics and stochastic simulation and the case of helium gas in graphitic slit pore publication-title: Int. J. Heat Mass Transfer doi: 10.1016/j.ijheatmasstransfer.2023.124371 – volume: 53 start-page: 3813 issue: 10 year: 1970 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b49 article-title: Studies in molecular dynamics. VIII. The transport coefficients for a hard-sphere fluid publication-title: J. Chem. Phys. doi: 10.1063/1.1673845 – volume: 127 start-page: 344 issue: 1 year: 1984 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b40 article-title: On the number dependence of hard-spheres diffusion of coefficients from molecular dynamics simulations publication-title: Phys. A doi: 10.1016/0378-4371(84)90136-5 – year: 2022 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b61 article-title: LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales publication-title: Comp. Phys. Comm. doi: 10.1016/j.cpc.2021.108171 – volume: 223 year: 2024 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b1 article-title: A general transport model for advection-diffusion process through fractures featuring self-affine properties and mismatched phenomena publication-title: Int. J. Heat Mass Transfer doi: 10.1016/j.ijheatmasstransfer.2024.125215 – volume: 234 year: 2024 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b36 article-title: Molecular dynamics study on phase change properties and their nano-mechanism of sugar alcohols: Melting and latent heat publication-title: Int. J. Heat Mass Transfer doi: 10.1016/j.ijheatmasstransfer.2024.126104 – year: 1998 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b50 article-title: Unified approach to the self-diffusion coefficients of dense fluids over wide ranges of temperature and pressure—hard-sphere, square-well, Lennard–Jones and real substances publication-title: Chem. Eng. Sci. doi: 10.1016/S0009-2509(98)00036-0 – volume: 304 start-page: 1 year: 1995 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b43 article-title: Local measurements of velocity fluctuations and diffusion coefficients for a granular material flow publication-title: J. Fluid Mech. doi: 10.1017/S0022112095004320 – volume: 389 start-page: 360 year: 1997 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b5 article-title: A general boundary condition for liquid flow at solid surfaces publication-title: Nature doi: 10.1038/38686 – volume: 93 year: 2004 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b2 article-title: Collective diffusion model for water permeation through microscopic channels publication-title: Phys. Rev. Lett. doi: 10.1103/PhysRevLett.93.224501 – volume: 214 year: 2023 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b39 article-title: Collisions, adsorption and self diffusion of gas in nanometric channels by molecular dynamics and stochastic simulation and the case of helium gas in graphitic slit pore publication-title: Int. J. Heat Mass Transfer doi: 10.1016/j.ijheatmasstransfer.2023.124371 – volume: 381 start-page: 137 year: 1996 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b31 article-title: A universal scaling law for atomic diffusion in condensed matter publication-title: Nature doi: 10.1038/381137a0 – volume: 36 issue: 1 year: 2024 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b18 article-title: A comparative study on transport and interfacial physics of H2/CO2/CH4 interacting with H2O and/or silica by molecular dynamics simulation publication-title: Phys. Fluids – volume: 348 start-page: 85 year: 1997 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b19 article-title: Self-diffusion in granular shear flows publication-title: J. Fluid Mech. doi: 10.1017/S0022112097006496 – volume: 157 issue: 1 year: 2022 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b58 article-title: Symbolic regression development of empirical equations for diffusion in Lennard-Jones fluids publication-title: J. Chem. Phys. doi: 10.1063/5.0093658 – volume: 214 year: 2023 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b4 article-title: Numerical investigation on coupled heat transfer of an immersed tube with sCO2 working fluid in a fluidized bed at high temperature and pressure publication-title: Int. J. Heat Mass Transfer doi: 10.1016/j.ijheatmasstransfer.2023.124400 – volume: 23 issue: 257 year: 1939 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b15 article-title: The mathematical theory of non-uniform gases. By S. Chapman and T. G. Cowling. pp. xxiii, 404. 30s. 1939. (Cambridge) publication-title: Math. Gaz. doi: 10.2307/3607024 – volume: 241 year: 2025 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b3 article-title: A universal structure of neural network for predicting heat, flow and mass transport in various three-dimensional porous media publication-title: Int. J. Heat Mass Transfer doi: 10.1016/j.ijheatmasstransfer.2025.126688 – volume: 129 year: 2022 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b22 article-title: Collisions enhance self-diffusion in odd-diffusive systems publication-title: Phys. Rev. Lett. doi: 10.1103/PhysRevLett.129.090601 – volume: 210 year: 2023 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b46 article-title: Restricted CO2/CH4 diffusion in nanopores: A quantitative framework to characterize nanoconfinement effect of shale organic pore publication-title: Int. J. Heat Mass Transfer doi: 10.1016/j.ijheatmasstransfer.2023.124178 – year: 2022 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b56 article-title: Prediction of self-diffusion in binary fluid mixtures using artificial neural networks publication-title: J. Phys. Chem. B doi: 10.1021/acs.jpcb.2c01723 – volume: 140 start-page: 1 year: 1850 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b11 article-title: I. The Bakerian Lecture.—On the diffusion of liquids publication-title: Philos. Trans. R. Soc. Lond. – volume: 225 year: 2024 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b34 article-title: Investigating the stability mechanisms of single bulk nanobubbles: A molecular dynamics perspective publication-title: Int. J. Heat Mass Transfer doi: 10.1016/j.ijheatmasstransfer.2024.125407 – volume: 43 start-page: 4254 year: 1991 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b53 article-title: Self-diffusion coefficient for the hard-sphere fluid publication-title: Phys. Rev. A doi: 10.1103/PhysRevA.43.4254 – year: 2000 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b65 article-title: Molecular dynamics investigation on the infinite dilute diffusion coefficients of organic compounds in supercritical carbon dioxide publication-title: Fluid Phase Equilib. doi: 10.1016/S0378-3812(00)00342-3 – volume: 107 year: 2023 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b27 article-title: Self-diffusion of a relativistic lennard-jones gas via semirelativistic molecular dynamics publication-title: Phys. Rev. E doi: 10.1103/PhysRevE.107.054138 – volume: 129 year: 2022 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b28 article-title: Collisions enhance self-diffusion in odd-diffusive systems publication-title: Phys. Rev. Lett. doi: 10.1103/PhysRevLett.129.090601 – volume: 119 start-page: 1 year: 1960 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b32 article-title: Transport coefficients from dissipation in a canonical ensemble publication-title: Phys. Rev. doi: 10.1103/PhysRev.119.1 – volume: 17 start-page: 2768 year: 2017 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b13 article-title: Multicomponent diffusion coefficients from microfluidics using Raman microspectroscopy publication-title: Lab Chip doi: 10.1039/C7LC00433H – volume: 110 year: 2024 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b23 article-title: Self-diffusion coefficient as a function of the thermodynamic factor publication-title: Phys. Rev. E doi: 10.1103/PhysRevE.110.014126 – volume: 132 year: 2024 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b26 article-title: Diffusion-mediated superelongation in metal nanorods publication-title: Phys. Rev. Lett. doi: 10.1103/PhysRevLett.132.256201 – volume: 33 issue: 12 year: 2021 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b21 article-title: Transcritical transition of the fluid around the interface publication-title: Phys. Fluids – year: 2019 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b38 article-title: Automated multiscale approach to predict self-diffusion from a potential energy field publication-title: J. Chem. Theory Comput. doi: 10.1021/acs.jctc.8b01255 – volume: 153 issue: 3 year: 2020 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b54 article-title: Machine learning prediction of self-diffusion in Lennard-Jones fluids publication-title: J. Chem. Phys. doi: 10.1063/5.0011512 – volume: 10 start-page: 4123 issue: 10 year: 2010 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b44 article-title: Particle size dependence of the ionic diffusivity publication-title: Nano Lett. doi: 10.1021/nl1023595 – volume: 122 year: 2019 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b17 article-title: Kinetic theory of spin diffusion and superdiffusion in XXZ spin chains publication-title: Phys. Rev. Lett. doi: 10.1103/PhysRevLett.122.127202 – ident: 10.1016/j.ijheatmasstransfer.2025.127109_b47 doi: 10.1080/00268978700102371 – volume: 36 issue: 7 year: 2024 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b9 article-title: A shale apparent gas diffusion model under the influence of adsorption effects to analyze microscopic gas diffusion behavior publication-title: Phys. Fluids – volume: 409 start-page: 1020 year: 2001 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b6 article-title: Prediction of absolute crystal-nucleation rate in hard-sphere colloids publication-title: Nature doi: 10.1038/35059035 – volume: 791 start-page: 237 year: 2016 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b41 article-title: Short-time self-diffusion, collective diffusion and effective viscosity of dilute hard sphere magnetic suspensions publication-title: Journal of Fluid Mechanics doi: 10.1017/jfm.2016.48 – year: 1997 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b42 article-title: Diffusion and viscosity equations of state for a lennard-jones fluid obtained from molecular dynamics simulations publication-title: Int. J. Thermophys. doi: 10.1007/BF02575252 – volume: 121 year: 2018 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b16 article-title: Hydrodynamic diffusion in integrable systems publication-title: Phys. Rev. Lett. doi: 10.1103/PhysRevLett.121.160603 – year: 2005 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b63 article-title: A novel path sampling method for the calculation of rate constants publication-title: J. Chem. Phys. – volume: 322 start-page: 549 issue: 8 year: 1905 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b24 article-title: Investigations on the theory of the Brownian movement publication-title: Ann. Phys. Vol. doi: 10.1002/andp.19053220806 – year: 1997 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b51 article-title: Self-diffusion in gases and liquids publication-title: Ind. Eng. Chem. Res. doi: 10.1021/ie9701332 – year: 1992 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b52 article-title: Analysis of the role of attractive forces in self diffusion of a simple fluid publication-title: Taylor Fr. Ltd, Mol. Phys. – volume: 480 year: 2024 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b45 article-title: Insights into adsorption and diffusion of CO2, CH4 and their mixture in MIL-101(Cr) via molecular simulation publication-title: Chem. Eng. J. doi: 10.1016/j.cej.2023.148215 – year: 2001 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b62 article-title: Mechanisms of heat flow in suspensions of nano-sized particles (nanofluids) publication-title: Int. J. Heat Mass Transfer – volume: 155 year: 2022 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b57 article-title: Water self-diffusion in C-s-h: Effect of confinement and temperature studied by molecular dynamics publication-title: Cem. Concr. Res. doi: 10.1016/j.cemconres.2022.106775 – volume: 232 year: 2024 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b8 article-title: Effective thermal conductivity, effective viscosity, and particle diffusion coefficient of microemulsions consisting of water, n-decane, and a non-ionic surfactant in different regions of the phase diagram publication-title: Int. J. Heat Mass Transfer doi: 10.1016/j.ijheatmasstransfer.2024.125901 – volume: 401 start-page: 243 year: 1999 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b10 article-title: Self-diffusion in sheared suspensions by dynamic simulation publication-title: J. Fluid Mech. doi: 10.1017/S0022112099006576 – volume: 194–197 start-page: 1141 year: 2002 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b35 article-title: Prediction of diffusion coefficients for gas, liquid and supercritical fluid: application to pure real fluids and infinite dilute binary solutions based on the simulation of Lennard–Jones fluid publication-title: Fluid Phase Equilib. doi: 10.1016/S0378-3812(01)00669-0 – volume: 159 start-page: 98 year: 1967 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b59 article-title: Computer “experiments” on classical fluids. I. Thermodynamical properties of Lennard-Jones molecules publication-title: Phys. Rev. doi: 10.1103/PhysRev.159.98 – year: 2023 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b55 article-title: Machine learning predictions of simulated self-diffusion coefficients for bulk and confined pure liquids publication-title: J. Chem. Theory Comput. doi: 10.1021/acs.jctc.2c01040 – year: 1982 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b60 article-title: A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters publication-title: J. Chem. Phys. doi: 10.1063/1.442716 – year: 2022 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b20 article-title: MD2D: A python module for accurate determination of diffusion coefficient from molecular dynamics publication-title: Comput. Phys. Comm. – year: 2001 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b64 article-title: Free energy reconstruction from nonequilibrium single-molecule pulling experiments publication-title: Proc. Natl. Acad. Sci. doi: 10.1073/pnas.071034098 – volume: 91 start-page: 245 year: 1995 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b48 article-title: Modified interacting-sphere model for self-diffusion and infinite-dilution mutual-diffusivity of n-alkanes publication-title: J. Chem. Soc., Faraday Trans. doi: 10.1039/ft9959100245 – volume: 37 start-page: 5677 year: 1988 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b30 article-title: Transport coefficients of lennard-jones fluids: A molecular-dynamics and effective-hard-sphere treatment publication-title: Phys. Rev. B doi: 10.1103/PhysRevB.37.5677 – volume: 233 year: 2024 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b33 article-title: Enhanced film-wise water evaporation through graphene nanostructures: A molecular dynamics insight publication-title: Int. J. Heat Mass Transfer doi: 10.1016/j.ijheatmasstransfer.2024.126010 – volume: 99 year: 2019 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b7 article-title: Maxwell-stefan-theory-based lattice Boltzmann model for diffusion in multicomponent mixtures publication-title: Phys. Rev. E doi: 10.1103/PhysRevE.99.023312 – volume: 278 start-page: 27 issue: 1 year: 2009 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b14 article-title: Prediction of multicomponent mutual diffusion in liquids: Model discrimination using NMR data publication-title: Fluid Phase Equilib. doi: 10.1016/j.fluid.2009.01.001 – volume: 479 start-page: 147743 year: 2024 ident: 10.1016/j.ijheatmasstransfer.2025.127109_b29 article-title: Molecular simulation of the dynamic distribution of complex oil components in shale nanopores during CO2-EOR publication-title: Chem. Eng. J. doi: 10.1016/j.cej.2023.147743 |
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