Ab initio molecular dynamics simulation of the structure and proton transport dynamics of methanol-water solutions

Engineering & Materials Science

• Protons 100%
• Methanol 84%
• Computer simulation 45%
• Water 45%
• Proton transfer 27%
• Neutron diffraction 21%
• Defects 20%
• Solvation 12%
• Kinetic theory 11%
• Deuterium 10%
• Transport properties 9%
• Hydrogen 6%
• Experiments 2%

Physics & Astronomy

• methyl alcohol 84%
• molecular dynamics 59%
• protons 54%
• water 47%
• simulation 31%
• coordination number 25%
• defects 16%
• neutron diffraction 14%
• solvation 8%
• kinetic theory 8%
• deuterium 7%
• transport properties 5%
• retarding 5%
• hydrogen 4%

Chemical Compounds

• Molecular Dynamics 61%
• Proton 54%
• Diffusion 40%
• Methanol 40%
• Neutron Diffraction 34%
• Proton Transfer 29%
• Kinetic Theory 23%
• Transport Property 15%
• Transfer Reaction 15%
• Mixture 14%
• Solvation 14%
• Force 11%
• Length 9%