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[en] We study the dynamical entanglement of vibrations, intramolecular energy transfer and coherence properties in triatomic molecular systems based on discrete self-trapping theory. O3 and SO2 samples are employed as typical local-mode (LM) and normal-mode molecules, respectively. It is demonstrated that the LM molecule prepared in a LM characteristic state is much more suitable to realize quantum computation. In addition, by introducing a section of entanglement and energy transfer, we investigate the relationship between the two quantities generally. The dynamics between entanglement and energy transfer can reveal a good synchronism under some conditions. Moreover, the intramolecular coherence properties presented by the coherence visibility are discussed in some cases. (paper)
[en] Highlights: • Competitive effects from different mechanisms are presented for the title reaction. • The isotopic effects between H + MgH and D + MgD reactions are studied. • This work is a good example for other roaming related system. The dynamics of the D + MgD reaction at low collision energies are conducted in quasi-classical trajectory method (QCT) on three reaction channels, namely nonreactive, D abstraction, and D exchange. Isotopic effects between D + MgD and H + MgH reactions are included mainly in the exchange channel involving both direct and roaming mechanisms. The integral cross sections (ICSs), differential cross sections (DCSs) and state distributions at collision energies ranging from 1 to 9 kcal/mol are presented to show the dynamics and isotopic effects. Important difference can be found in the ro-vibrational state distributions between MgD2 and MgH2 systems.
[en] Highlights: • A cylindrical oil model was performed inside a silica nanopore. • Molecular dynamics simulation was used to obtain the aggregation of oil phase. • Steered MD simulation was performed to study oil migration inside silica nanopore. • Solvent accessible surface area was used to study the oil migration process. Two suggested systems of oil in the porosity of the reservoir rock after water flooding were built with an oil cylinder inside a silica nanopore. A series of MD simulations were performed to obtain the aggregation structure of oil phase. The results revealed that heavy oil components showed different distribution position inside silica nanopore in the two oil systems. Heavy oil molecules in heptane can precipitate and adsorbed on silica surface. Steered MD simulation was used to study the oil displacement. By analyzing solvent accessible surface area (SASA), we demonstrated the migration of heavy oil components at molecular level.