Presentation Information
[A-123P]Analysis of Grotthuss Conduction Based on Optimal Transport Theory and Decomposition of Polarization Changes
○Nobuaki Kikkawa1, Kutana Alexander2, Ryoji Asahi2, Ryosuke Jinnouchi1 (1. Toyota Central R&D Labs., Inc., 2. Nagoya University)
Keywords:
proton transport,optimal transport theory,Born effective charge,machine-learning molecular dynamics,nonequilibrium molecular dynamics