Enhancing the formation of ionic defects to study the ice Ih/XI transition with molecular dynamics simulations

Physics & Astronomy

• ice 80%
• molecular dynamics 59%
• protons 53%
• defects 45%
• simulation 31%
• biosphere 21%
• disorders 21%
• entropy 20%
• machine learning 17%
• hydroxides 15%
• configurations 14%
• hydrogen bonds 14%
• ingredients 14%
• enthalpy 12%
• dissociation 11%
• free energy 11%
• density functional theory 10%
• ions 6%

Medicine & Life Sciences

• Ice 100%
• Molecular Dynamics Simulation 92%
• Protons 84%
• Entropy 33%
• Density Functional Theory 24%
• Hydrogen Bonding 16%
• hydroxide ion 15%
• Machine Learning 15%
• Genetic Recombination 13%
• Ions 11%

Chemical Compounds

• Molecular Dynamics 60%
• Proton 53%
• Simulation 52%
• Entropy 27%
• Bias Potential 23%
• Order Disorder Transition 19%
• Order Parameter 19%
• Molecular Modeling 14%
• Disorder 14%
• Hydroxide 13%
• Enthalpy 12%
• Gibbs Free Energy 12%
• Error 12%
• Dissociation 11%
• Density Functional Theory 10%
• Hydrogen Bond 10%
• Environment 9%
• Ion 6%