Quantum, classical, and multi-scale simulation of silica-water interaction: Molecules, clusters, and extended systems

Hai Ping Cheng, Lin Lin Wang, Mao Hua Du, Chao Cao, Ying Xia Wan, Yao He, Krishna Muralidharan, Grace Greenlee, Andrew Kolchin

Research output: Contribution to journalReview article

12 Scopus citations

Abstract

Over the past 6years, we have engaged in a multi-faceted computational investigation of water-silica interactions at the fundamental physical and chemical level. This effort has necessitated development and implementation of simulation methods including high-accuracy quantum mechanical approaches, classical molecular dynamics, finite element techniques, and multi-scale modeling. We have found that water and silica can interact via either hydration or hydroxylation. Depending on physical conditions, the former process can be weak (<0.2eV) or strong (near 1.0eV). Compared to hydration, the latter process yields much larger energy gains (2-3eV/water). Some hydroxylated silica systems can accept more water molecules and undergo further hydroxylation. We have also studied the role of external stress, effects of finite silica system size, different numbers of water molecules, and temperature dependences.

Original languageEnglish (US)
Pages (from-to)161-183
Number of pages23
JournalJournal of Computer-Aided Materials Design
Volume13
Issue number1-3
DOIs
StatePublished - Oct 2006
Externally publishedYes

Keywords

  • Amorphous silica
  • Multi-scale modeling
  • Silica cluster
  • Silica nano-wire
  • Water

ASJC Scopus subject areas

  • Materials Science(all)
  • Computer Science Applications
  • Computational Theory and Mathematics

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