돌아가기: 논문
Exploring the Reaction Network of Acetic Acid in Supercritical Water via Machine Learning Interatomic Potential
Jae Hyun Ryu, Soohee Kim, Minwoo Kim, Ji Woong Yu*, Tae Jun Yoon*, Won Bo Lee* (Co-corresponding author)
MLFF
Abstract
The reaction network of acetic acid decomposition in supercritical water is explored using machine learning interatomic potentials, mapping out reaction pathways and kinetics that are inaccessible to conventional ab initio molecular dynamics.