Our recent success in exploiting graphical processing units (GPUs) to accelerate quantum chemistry computations led to the development of the ab initio nanoreactor, a computational …
Fossil fuel-derived soot poses a persistent problem. A joint reduction is conducted via the reaction between NO x and soot. The underlying reaction mechanisms of large polycyclic …
Q Chu, M Wen, X Fu, A Eslami… - The Journal of Physical …, 2023 - ACS Publications
The decomposition network of ammonium perchlorate (AP) is essential for combustion performance and safety of solid propellants, while the detailed reaction pathway during …
Graphene-guided carbonization is an effective route to achieve carbon- reinforcement/carbon matrix (C/C) composites with high mechanical performance at lower …
X Chang, Q Chu, D Chen - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
The melting behavior of metal additives is fundamental for various propulsion and energy- conversion applications. A neural network potential (NNP) is proposed to examine the size …
Z Xing, X Jiang - Chemical Engineering Journal, 2024 - Elsevier
This study developed neural network potentials (NNPs) specifically designed for ammonia and ammonia-hydrogen combustion systems for the first time. The NNPs were employed to …
Q Chu, X Chang, K Ma, X Fu, D Chen - Physical Chemistry Chemical …, 2022 - pubs.rsc.org
A neural network potential (NNP) is developed to investigate the complex reaction dynamics of 1, 3, 5-trinitro-1, 3, 5-triazine (RDX) thermal decomposition. Our NNP model is proven to …
Molecular simulations of high energetic materials (HEMs) are limited by efficiency and accuracy. Recently, neural network potential (NNP) models have achieved molecular …
Y Nishimura, H Nakai - The Journal of Chemical Physics, 2023 - pubs.aip.org
Here, extensions to quantum chemical nanoreactor molecular dynamics simulations for discovering complex reactive events are presented. The species-selective algorithm, where …