Insights on the initial stages of carbonization of sub-bituminous coal.

Detailed studies were carried out on the initial stages of carbonization of sub-bituminous coal using reactive force field (ReaxFF) molecular dynamics simulations. Evolution of different gaseous species during carbonization were analyzed at different temperatures and densities. Elementary reactions were identified leading to the formation of small gaseous species.

Interaction and thermal stability of carboxymethyl cellulose on α-FeO(001) surface: ReaxFF molecular dynamics simulations study.

Reactive (ReaxFF) molecular dynamic simulations were performed to elucidate the nature of interaction between hematite and carboxymethyl cellulose (CMC) considering effect of moisture and temperature. Simulations showed that the presence of moisture prohibited CMC to interact directly with hematite surface. However, the moisture helps to disperse CMC along the hematite surface thus maximizing the interaction.