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Updated: Mar 5, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Adsorption behavior of acetone solvent at the HMX crystal faces: A molecular dynamics study

Yingzhe Liu1, Tao Yu1, Weipeng Lai1

  • 1State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi'an Modern Chemistry Research Institute, Xi'an 710065, China.

Journal of Molecular Graphics & Modelling
|March 29, 2017
PubMed

Keywords:
Adsorption siteCrystal-solvent interactionMolecular arrangementOccupancy analysis

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