Interactions of graphene with oxidants in a mixed atmosphere: synergistic effects of O/HO and O/CO on gasification reactivity and kinetics.

The gasification of carbon with O, CO, and HO oxidants plays an important role in several energy-based applications. As most of the industrial gasification processes are conducted under mixed-atmosphere conditions, the oxidation of carbon in binary oxidant mixtures becomes crucially important. Using reactive force-field (ReaxFF) potentials, extensive MD simulations were carried out on the oxidation behavior of graphene in mixed O/HO and O/CO environments for a range of gas compositions and temperatures.

A reactive molecular dynamics study of thermal pyrolysis behavior and mechanisms of lignin during the hydrothermal process: The function of the water molecules.

The lignin hydrothermal processing is an important option but a full understanding of the role played by the water molecules in the depolymerization of lignin is still lacking. In order to clarify the role of the water molecules in the depolymerization of lignin, the evolution of chemical bonds, microstructural changes, and possible mechanisms of product generation were compared during the pyrolysis process under vacuum and water conditions using Reactive Molecular Dynamics Simulation. Compared with vacuum conditions, the role of water changes with temperature, identifying three stages: promotion (1200-1800 K)-inhibition (2100-2400 K)-promotion (2700-3000 K).

New Insights into the Traditional Charge Compensation Theory: Amphoteric Behavior of TiO under the Guidance of Supply-Demand Relationship.

Polymerization degree theory and traditional charge compensation theory are the most fundamental principles to understand the structure and properties of oxide melts. It can well explain the behavior characteristics of acidic oxides and basic oxides in a melt. However, the amphoteric behavior of oxides cannot be explained well by these two theories.

A review of the current environmental challenges of the steel industry and its value chain.

The steel industry is the largest consumer of energy in the world among industrial sectors. It is generally acknowledged that energy and environment are intimately related. Steel production is an energy intensive process that has a significant environmental impact.