... molecular dynamics technology, takes { 1 0 1 ¯ 4 } calcite crystal surface as the mineral surface of carbonate reservoir, uses multiple single-component oils to characterize real crude oil, and conducts research on the wettability alteration of carbonate reservoirs. First, based on the chromatographic...

... and polytetrafluoroethylene (PTFE) as contact materials, the field emission under a strong electric field could occur when the interface distance is small enough. The transferred charges in steady state and the differences of interface barrier are calculated by self-consistent field (SCF) method. The molecular dynamics (MD...

... the process of combustion are numerically studied with the reactive force field (ReaxFF) molecular dynamics (MD) method, in which the carbon (C) and hydrogen (H) atoms are fully oxidized to CO 2 and H 2 O, respectively. It is found that the coal macromolecule experiences three main stages sequentially...