Analysis of two common algorithms to compute self-diffusion coefficients in infinite dilution from molecular dynamics simulations and application to n-alkanes (C1 to C35) in water

2019 ◽  
Vol 485 ◽  
pp. 211-219 ◽  
Author(s):  
Christoph Kirse ◽  
Moritz Kindlein ◽  
Frederik Luxenburger ◽  
Ekaterina Elts ◽  
Heiko Briesen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Diffusion Coefficients ◽  
Infinite Dilution ◽  
Self Diffusion ◽  
Dynamics Simulations

Molecular Dynamics Simulations of Ionic Liquids: Cation and Anion Dependence of Self-Diffusion Coefficients of Ions

2009 ◽  
Vol 113 (31) ◽  
pp. 10641-10649 ◽  
Author(s):  
Seiji Tsuzuki ◽  
Wataru Shinoda ◽  
Hiroaki Saito ◽  
Masuhiro Mikami ◽  
Hiroyuki Tokuda ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Diffusion Coefficients ◽  
Self Diffusion ◽  
Dynamics Simulations

scholarly journals Self-Diffusion Coefficients of Methane/n-Hexane Mixtures at High Pressures: An Evaluation of the Finite-Size Effect and a Comparison of Force Fields

2019 ◽  
Author(s):  
Thiago José Pinheiro dos Santos ◽  
Charlles Abreu ◽  
Bruno Horta ◽  
Frederico W. Tavares
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficients ◽  
High Pressures ◽  
Force Fields ◽  
Transport Coefficients ◽  
Finite Size ◽  
Finite Size Effect ◽  
Self Diffusion ◽  
Analytical Correction ◽  
Dynamics Simulations

Mass transport coefficients play an important role in process design and in compositional grading of oil reservoirs. As experimental measurements of these properties can be costly and hazardous, Molecular Dynamics simulations emerge as an alternative approach. In this work, we used Molecular Dynamics to calculate the self-diffusion coefficients of methane/n-hexane mixtures at different conditions, in both liquid and supercritical phases. We evaluated how the finite box size and the choice of the force field affect the calculated properties at high pressures. Results show a strong dependency between self-diffusion and the simulation box size. The Yeh-Hummer analytical correction [J. Phys. Chem. B, 108, 15873 (2004)] can attenuate this effect, but sometimes makes the results depart from experimental data due to issues concerning the force fields. We have also found that different all-atom and united-atom models can produce biased results due to caging effects and to different dihedral configurations of the n-alkane.

scholarly journals Viscosity and self-diffusion of supercooled and stretched water from molecular dynamics simulations

2018 ◽  
Vol 149 (9) ◽  
pp. 094503 ◽  
Author(s):  
Pablo Montero de Hijes ◽  
Eduardo Sanz ◽  
Laurent Joly ◽  
Chantal Valeriani ◽  
Frédéric Caupin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Diffusion ◽  
Dynamics Simulations
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