Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …

Molecular simulations based on reactive force-fields (ReaxFF) have been applied as a
powerful tool for exploring the pyrolysis process of complex carbonaceous materials. It can …

Pyrolysis has created many (and will open more) possibilities for high-value utilization of
biomass. To obtain the optimal amount of desired pyrolysis products, especially high-quality …

A detailed insight of key reactive events related to oxidation and pyrolysis of hydrocarbon
fuels further enhances our understanding of combustion chemistry. Though comprehensive …

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

The thermal degradation behavior and pyrolytic mechanism of cellulose, hemicellulose, and
lignin are investigated at different heating rates from 10 Kmin− 1 to 100 Kmin− 1 with a step …

In this paper, the co-pyrolysis behaviors of Zhundong coal with polyethylene (PE) and
polystyrene (PS) are investigated using reactive molecular dynamics (ReaxFF MD) …

In this work, the co-pyrolysis behaviors of polyvinyl chloride (PVC) with coal were
investigated using the reactive molecular dynamics (ReaxFF MD) simulations. The weight …

Pyrolysis of lignocellulose biomass to produce various fuels and chemicals has gained
increasing interest in recent decades. An in-depth understanding of the biomass pyrolysis …

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 …