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

DOI10.1016/J.JCP.2014.02.046zbMATH Open1349.76879OpenAlexW2072808877MaRDI QIDQ349044FDOQ349044

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

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zbMATH Keywords

contact anglemolecular dynamicsreaxffsilicon/silica-water interactionup-scalingwall potential

Mathematics Subject Classification ID

Reaction effects in flows (76V05)

Cites Work

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

Cited In (3)

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

Uses Software

• dsmcFoam
• PUMMA
• ReaxFF

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