[HTML][HTML] Insights into the thermal stability and conversion of carbon-based materials by using ReaxFF reactive force field: Recent advances and future directions
Molecular simulations based on reactive force-fields (ReaxFF) have been applied as a
powerful tool for exploring the dynamics evolution of complex carbonaceous materials. A …
powerful tool for exploring the dynamics evolution of complex carbonaceous materials. A …
Recent advances for improving the accuracy, transferability, and efficiency of reactive force fields
Reactive force fields provide an affordable model for simulating chemical reactions at a
fraction of the cost of quantum mechanical approaches. However, classically accounting for …
fraction of the cost of quantum mechanical approaches. However, classically accounting for …
[HTML][HTML] Machine learning for combustion
Combustion science is an interdisciplinary study that involves nonlinear physical and
chemical phenomena in time and length scales, including complex chemical reactions and …
chemical phenomena in time and length scales, including complex chemical reactions and …
Complex reaction processes in combustion unraveled by neural network-based molecular dynamics simulation
Combustion is a complex chemical system which involves thousands of chemical reactions
and generates hundreds of molecular species and radicals during the process. In this work …
and generates hundreds of molecular species and radicals during the process. In this work …
NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces
We report a new deep learning message passing network that takes inspiration from
Newton's equations of motion to learn interatomic potentials and forces. With the advantage …
Newton's equations of motion to learn interatomic potentials and forces. With the advantage …
Transferable machine learning interatomic potential for bond dissociation energy prediction of drug-like molecules
E Gelzinyte, M Öeren, MD Segall… - Journal of Chemical …, 2023 - ACS Publications
We present a transferable MACE interatomic potential that is applicable to open-and closed-
shell drug-like molecules containing hydrogen, carbon, and oxygen atoms. Including an …
shell drug-like molecules containing hydrogen, carbon, and oxygen atoms. Including an …
Ab initio neural network MD simulation of thermal decomposition of a high energy material CL-20/TNT
CL-20 (2, 4, 6, 8, 10, 12-hexanitro-2, 4, 6, 8, 10, 12-hexaazaisowurtzitane, also known as
HNIW) is one of the most powerful energetic materials. However, its high sensitivity to …
HNIW) is one of the most powerful energetic materials. However, its high sensitivity to …
Accurate large-scale simulations of siliceous zeolites by neural network potentials
The computational discovery and design of zeolites is a crucial part of the chemical industry.
Finding highly accurate while computational feasible protocol for identification of …
Finding highly accurate while computational feasible protocol for identification of …
A reactive molecular dynamics study of HCN oxidation during pressurized oxy-fuel combustion
D Hong, X Guo, C Wang - Fuel Processing Technology, 2021 - Elsevier
In the present work, HCN oxidation during pressurized oxy-fuel combustion is studied using
reactive molecular dynamics (ReaxFF MD) simulations. The effects of CO 2, pressure, and O …
reactive molecular dynamics (ReaxFF MD) simulations. The effects of CO 2, pressure, and O …
Exploring the chemical space of linear alkane pyrolysis via deep potential generator
Reactive molecular dynamics (MD) simulation is a powerful tool to study the reaction
mechanism of complex chemical systems. Central to the method is the potential energy …
mechanism of complex chemical systems. Central to the method is the potential energy …