Water Interactions with Nanoporous Silica: Comparison of ReaxFF and ab Initio based Molecular Dynamics Simulations

Engineering & Materials Science

• Molecular dynamics 100%
• Silica 91%
• Computer simulation 48%
• Water 48%
• Hydroxylation 46%
• Defects 34%
• Hydrogen 30%
• Atoms 26%
• Energy barriers 19%
• Density functional theory 18%
• Nanostructures 15%
• Surface defects 15%
• Silicates 14%
• Activation energy 13%
• Oxygen 10%

Physics & Astronomy

• silicon dioxide 67%
• molecular dynamics 64%
• water 50%
• interactions 35%
• simulation 33%
• defects 28%
• rings 26%
• siloxanes 16%
• hydrogen 15%
• surface defects 13%
• oxygen atoms 13%
• field theory (physics) 12%
• silicates 12%
• hydrogen atoms 12%
• dissociation 10%
• density functional theory 9%
• activation energy 9%
• life (durability) 8%
• energy 7%

Chemical Compounds

• Nanoporosity 83%
• Molecular Dynamics 65%
• Simulation 56%
• Diffusion 32%
• Surface Defect 21%
• Siloxane 18%
• Hydrogen 18%
• Energy Barrier 17%
• Hydrogen Atom 15%
• Oxygen Atom 14%
• Dissociation 12%
• Reaction Activation Energy 12%
• Force 12%
• Nanomaterial 11%
• Density Functional Theory 11%
• Volume 10%
• Energy 8%
• Surface 5%