Publications (12)
Observation of dendrite formation at Li metal-electrolyte interface: A machine-learning enhanced constant potential framework
Taiping Hu, Haichao Huang, Guobing Zhou +8
Uncontrollable dendrites growth during electrochemical cycles leads to low Coulombic efficiency and critical safety issues in Li metal batteries. Hence, a comprehensive understandi…
An Extendible, Graph-Neural-Network-Based Approach for Accurate Force Field Development of Large Flexible Organic Molecules
Xufei Wang, Yuanda Xu, Han Zheng +1
An accurate force field is the key to the success of all molecular mechanics simulations on organic polymers and biomolecules. Accuracy beyond density functional theory is often ne…
Automatic Refinement of Force Fields Based on Phase Diagrams
Bin Jin, Bin Han, Wei Feng +2
Exact characterization of phase transitions requires sufficient configurational sampling, necessitating efficient and accurate potential energy surfaces. Molecular force fields wit…
Proton Collective Quantum Tunneling Induces Anomalous Thermal Conductivity of Ice under Pressure
Yufeng Wang, Ripeng Luo, Jian Chen +6
Proton tunneling is believed to be non-local in ice but has never been shown experimentally. Here we measured thermal conductivity of ice under pressure up to 50 GPa and found it t…
Refinement and Performance Benchmark for Range-Separated Water Force Field
Qian Gao, Junmin Chen, Kuang Yu
In our previous work, we developed a CCSD(T)-level range-separated water force field that combines the power of physics-driven and machine learning models. However, it was found th…
A Hybrid Physics-Driven Neural Network Force Field for Liquid Electrolytes
Junmin Chen, Qian Gao, Yange Lin +6
Electrolyte design plays an important role in the development of lithium-ion batteries and sodium-ion batteries. Battery electrolytes feature a large design space composed of diffe…