scholarly journals Optimal estimates of self-diffusion coefficients from molecular dynamics simulations

2020 ◽  
Vol 153 (2) ◽  
pp. 024116 ◽  
Author(s):  
Jakob Tómas Bullerjahn ◽  
Sören von Bülow ◽  
Gerhard Hummer
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Diffusion Coefficients ◽  
Self Diffusion ◽  
Optimal Estimates ◽  
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

Molecular-Dynamics Analysis of the Structural Properties of Silica during Cooling

2008 ◽  
Vol 139 ◽  
pp. 101-106 ◽  
Author(s):  
Byoung Min Lee ◽  
Shinji Munetoh ◽  
Teruaki Motooka ◽  
Yeo Wan Yun ◽  
Kyu Mann Lee
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Transition Temperature ◽  
Structural Properties ◽  
Diffusion Coefficients ◽  
The Self ◽  
Dynamics Analysis ◽  
Self Diffusion ◽  
Dynamics Simulations ◽  
Potential Parameters

The structural properties of SiO2 liquid during cooling have been investigated by molecular dynamics simulations. The interatomic forces acting on the particles are calculated by the modified Tersoff potential parameters. The glass transition temperature and structural properties of the resulting SiO2 system at various temperatures have been investigated. The fivefold coordinations of Si and threefold coordinations of O atoms were observed, and the coordination defects of system decrease with decreasing temperature up to 17 % at 300 K. The self-diffusion coefficients for Si and O atoms drop to almost zero below 3000 K. The structures were distorted at high temperatures, but very stable atomic network persisted up to high temperature in the liquid state.

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