Development of EEM based silicon-water and silica-water wall potentials for non-reactive molecular dynamics simulations

DOI10.1016/J.JCP.2014.02.046MaRDI QIDQ349044zbMATH OpenOpenAlexFDO

Authors Junghan Kim, Eldhose Iype, Arjan J. H. Frijns, Silvia V. Nedea, Anton A. van Steenhoven

Publication date 5 December 2016

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.jcp.2014.02.046

zbMATH Keywords

contact anglemolecular dynamicsreaxffsilicon/silica-water interactionup-scalingwall potential

Mathematics Subject Classification ID

Reaction effects in flows (76V05)

Recommendations

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• Modelling adsorption of a water molecule into various pore structures of silica gel

Cites work

• A particle scheme for the numerical solution of the Enskog equation
• An open source, parallel DSMC code for rarefied gas flows in arbitrary geometries
• Kinetic models for gas-surface interactions
• Solid state physics.
• The Evaluation of Lattice Sums for Cubic Crystals

Cited in

(3)

• The study on interface characteristics near the metal wall by a molecular dynamics method
• Stress-dependent molecular pathways of silica-water reaction
• A molecular dynamics boundary condition for heat exchange between walls and a fluid

Describes a project that uses

Uses Software

• dsmcFoam
• PUMMA
• ReaxFF

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