[HTML][HTML] Overview of the impact of oxygenated biofuel additives on soot emissions in laboratory scale
Z Zhang, J Hu, D Zhang, G Jia, B Zhang, S Wang… - Fuel Processing …, 2024 - Elsevier
Soot has harmful effects on the environment and human health. The formation process of
soot includes six steps: fuel pyrolysis, soot nucleation, coalescence, surface growth …
soot includes six steps: fuel pyrolysis, soot nucleation, coalescence, surface growth …
[HTML][HTML] First principles reaction discovery: from the Schrodinger equation to experimental prediction for methane pyrolysis
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 …
chemistry computations led to the development of the ab initio nanoreactor, a computational …
A ReaxFF molecular dynamics study of polycyclic aromatic hydrocarbon oxidation assisted by nitrogen oxides
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 …
reaction between NO x and soot. The underlying reaction mechanisms of large polycyclic …
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 …
Gradient evolution in graphene reinforced carbon/carbon composites
Graphene-guided carbonization is an effective route to achieve carbon-
reinforcement/carbon matrix (C/C) composites with high mechanical performance at lower …
reinforcement/carbon matrix (C/C) composites with high mechanical performance at lower …
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 …
[HTML][HTML] Neural network potential-based molecular investigation of pollutant formation of ammonia and ammonia-hydrogen combustion
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 …
and ammonia-hydrogen combustion systems for the first time. The NNPs were employed to …
Revealing the thermal decomposition mechanism of RDX crystals by a neural network potential
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 …
of 1, 3, 5-trinitro-1, 3, 5-triazine (RDX) thermal decomposition. Our NNP model is proven to …
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 …
Species-selective nanoreactor molecular dynamics simulations based on linear-scaling tight-binding quantum chemical calculations
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 …
discovering complex reactive events are presented. The species-selective algorithm, where …