[HTML][HTML] Machine Learning of Reactive Potentials
Y Yang, S Zhang, KD Ranasinghe… - Annual Review of …, 2024 - annualreviews.org
In the past two decades, machine learning potentials (MLPs) have driven significant
developments in chemical, biological, and material sciences. The construction and training …
developments in chemical, biological, and material sciences. The construction and training …
Reaction Network of Ammonium Perchlorate (AP) Decomposition: The Missing Piece from Atomic Simulations
The decomposition network of ammonium perchlorate (AP) is essential for combustion
performance and safety of solid propellants, while the detailed reaction pathway during …
performance and safety of solid propellants, while the detailed reaction pathway during …
Monitoring the melting behavior of boron nanoparticles using a neural network potential
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 …
conversion applications. A neural network potential (NNP) is proposed to examine the size …
Determining the mechanical and decomposition properties of high energetic materials (α-RDX, β-HMX, and ε-CL-20) using a neural network potential
Molecular simulations of high energetic materials (HEMs) are limited by efficiency and
accuracy. Recently, neural network potential (NNP) models have achieved molecular …
accuracy. Recently, neural network potential (NNP) models have achieved molecular …
Thermal decomposition mechanism of 1, 3, 5-trinitroperhydro-1, 3, 5-triazine: Experiments and reaction kinetic modeling
This study investigates the thermal decomposition of 1, 3, 5-trinitroperhydro-1, 3, 5-triazine
(RDX) based on combined thermogravimetric (TG) and chemical reaction neural network …
(RDX) based on combined thermogravimetric (TG) and chemical reaction neural network …
Machine Learning of Reactive Potentials
In the past two decades, machine learning potentials (MLPs) have driven significant
developments in chemical, biological and material sciences. The construction and training of …
developments in chemical, biological and material sciences. The construction and training of …
Autocatalytic Mechanism Induced by NO2– Ion with Effect of Proton-Coupled Electron Transfer in Early Pyrolysis of Azacyclo-Nitramine Compounds RDX: a New …
T Zhang, K Yang, D Liu, Y Long, L Chen… - The Journal of Physical …, 2024 - ACS Publications
We show an autocatalytic mechanism involving a novel denitration reaction pathway derived
from the pyrolysis of a typical azacyclo-nitramine compound, 1, 3, 5-trinitro-1, 3, 5-triazine …
from the pyrolysis of a typical azacyclo-nitramine compound, 1, 3, 5-trinitro-1, 3, 5-triazine …
The thermal decomposition mechanism of RDX/AP composites: ab initio neural network MD simulations
A neural network potential (NNP) is developed to investigate the decomposition mechanism
of RDX, AP, and their composites. Utilizing an ab initio dataset, the NNP is evaluated in …
of RDX, AP, and their composites. Utilizing an ab initio dataset, the NNP is evaluated in …
Exploring the thermal decomposition mechanism of nitromethane via a neural network potential
M Lv, Y Zhang, R Liu, Y Ma, L Liu, W Li, H Liu… - Materials Today …, 2024 - Elsevier
A new neural network potential (NNP) is constructed to reveal the thermal decomposition
mechanism of nitromethane (NM). The NNP model possesses both ab initio accuracy and …
mechanism of nitromethane (NM). The NNP model possesses both ab initio accuracy and …
A reaction network of AP decomposition: the missing piece from atomic simulations
Q Chu, X Fu, D Chen - 2023 - chemrxiv.org
The decomposition network of AP is essential for the combustion performance and safety of
solid propellants, while the detailed reaction pathway during thermolysis is far from clear …
solid propellants, while the detailed reaction pathway during thermolysis is far from clear …