Molecular Dynamics Simulation

Fast predictions of liquid-phase acid-catalyzed reaction rates using molecular dynamics simulations and convolutional neural networks
The rates of liquid-phase, acid-catalyzed reactions relevant to the upgrading of biomass into high-value chemicals are highly sensitive …
Alex K Chew, Shengli Jiang, Weiqi Zhang, Victor M Zavala, Reid C Van Lehn
PDF Cite Code
Fast predictions of liquid-phase acid-catalyzed reaction rates using molecular dynamics simulations and convolutional neural networks