公开(公告)号：WO2023086636A1

公开(公告)日：2023-05-19

申请号：PCT/US2022/049835

申请日：2022-11-14

Applicant: CARNEGIE MELLON UNIVERSITY

Inventor： ZHANG, Yumin ,  BIER, Imanuel ,  VISWANATHAN, Venkatasubramanian

IPC: G16C10/00 ,  G16C60/00 ,  G06F3/00

Abstract: A system, method, and computer program product for predicting properties of electrolytes in a liquid electrolyte mixture independent of empirical fitting from experimentally measured properties. An example aspect is configured to: validate at least one molecular force field, prepare a liquid electrolyte mixture corresponding to the at least one molecular force field, perform molecular dynamic simulations of the electrolyte mixture, obtain simulated molecular dynamic trajectories from the molecular dynamic simulations, and perform molecular structure analysis to predict ionic conductivity, ion pairing properties, solubility properties, and/or other thermodynamic properties of the liquid electrolyte mixture.