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

Research on pyrolysis mechanisms has attracted significant attention as they can efficiently
assist in coal resource utilization. Although experimental techniques have significant …

Nanocellulose has lately emerged as one of the most promising “green” materials due to its
unique properties. Nanocellulose can be mainly divided into three types, ie, cellulose …

The demand for polyphenols and essential oils (EOs) on the food market is high and grows
every year. Its partially the result of the fact that these compounds can be used in formulation …

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 is an important stage of combustion. During this process, the nitrogen element in
organic solid waste (OSW) is converted into NO x precursors (HCN, NH 3, and HNCO) …

Applications and associated processing technologies of lignocellulosic biomass are
becoming increasingly important as we endeavor to meet societal demand for fuels …

In present work, an atomistic coal char representation is constructed through the pyrolysis of
the classical Given bituminous coal model using the reactive molecular dynamics (ReaxFF …

The co-gasification of biomass and plastics can solve the problems of seasonal biomass
supply and plastic waste disposal. The product distribution characteristics and reaction …

The complexity of plant cell walls on different hierarchical levels still impedes the detailed
understanding of biosynthetic pathways, interferes with processing in industry and finally …