Machine learning (ML) techniques applied to chemical reactions have a long history. The
present contribution discusses applications ranging from small molecule reaction dynamics …

This work reports the results of a perspective workshop held in summer 2021 discussing the
current status and future needs for multiscale modeling in reaction engineering. This …

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics
simulations using machine learning potentials known as Deep Potential (DP) models. This …

The methodology development and applications of ReaxFF molecular dynamics (ReaxFF
MD) in unraveling the complex reactions and kinetics for pyrolysis and oxidation of organic …

In this paper, the inhibition effect of ammonium dihydrogen phosphate (NH 4 H 2 PO 4) on
the deflagration of polyethylene dust (C 100 H 202) is studied by combining experimental …

Methane is an ideal alternative to other fossil fuels but requires great bond strength to bond
dissociation, which leads to poor ignition performance. Hydrogen, as a promising and …

With the growing global focus on environmental and energy issues, hydrogen has garnered
significant attention as a green energy source. It leads to extensive research on hydrogen …

To understand the influence of volatile removal ratio from the system on pyrolysis
characteristics of cotton, a simulation model was proposed by performing both non …

Ammonia, a promising carbon-free fuel, offers significant potential for reducing carbon
emissions. The decomposition of NH 3 is crucial for improving NH 3 combustion, yet its …

The abuse of antibiotics in China has aroused widespread concern, and the resistance
genes of antibiotics in the natural environment seriously threaten human health. The …