The effects of atomic-level rnixing are systemically investigated in a multifluid interpenetration mix model ,and results are compared with the single-fluid model＇s simulations and experimental data. It is shown that...The effects of atomic-level rnixing are systemically investigated in a multifluid interpenetration mix model ,and results are compared with the single-fluid model＇s simulations and experimental data. It is shown that increasing the model free parameter α, shock Mach number, and the initial density discontinuity makes the mix length and fraction of mixing particle increase, resulting in the lower shock temperatures compared with the results of single-fluid model without mixing. Recent high-compressibility direct-drive spherical implosions on OMEGA are simulated by the interpenetration mix modal. The calculations with atomic mixing between fuel and shell match quite well with the observations. Without considering any mixing, the calculated neutron yields and ion temperatures are overpredicted; while inclusion of the interpenetration mix model with the adjustable parameter α could fit the simulated neutron yields and ion temperatures well with experimental data.展开更多
A novel algorithm was designed and implemented to realize the numerical calculation of the solvent reorganization energy for electron transfer reactions, on the basis of nonequilibrium solvation theory and the dielect...A novel algorithm was designed and implemented to realize the numerical calculation of the solvent reorganization energy for electron transfer reactions, on the basis of nonequilibrium solvation theory and the dielectric polarizable continuum model. Applying the procedure to the well-investigated intramoleeular electron transfer in biphenyl-androstane-naphthyl and biphenyl-androstane-phenanthryl systems, the numerical results of solvent reorganization energy were determined to be around 60 k J/mol, in good agreement with experimental data. Koopman＇s theorem was adopted for the calculation of the electron transfer coupling element, associated with the linear reaction coordinate approximation. The values for this quantity obtained are acceptable when compared with experimental results.展开更多
基金Supported by the National Basic Research Program of China under Grant No.2007CB815100the National Natural Science Foundation of China under Grant Nos.10775020 and 10935003
文摘The effects of atomic-level rnixing are systemically investigated in a multifluid interpenetration mix model ,and results are compared with the single-fluid model＇s simulations and experimental data. It is shown that increasing the model free parameter α, shock Mach number, and the initial density discontinuity makes the mix length and fraction of mixing particle increase, resulting in the lower shock temperatures compared with the results of single-fluid model without mixing. Recent high-compressibility direct-drive spherical implosions on OMEGA are simulated by the interpenetration mix modal. The calculations with atomic mixing between fuel and shell match quite well with the observations. Without considering any mixing, the calculated neutron yields and ion temperatures are overpredicted; while inclusion of the interpenetration mix model with the adjustable parameter α could fit the simulated neutron yields and ion temperatures well with experimental data.
文摘A novel algorithm was designed and implemented to realize the numerical calculation of the solvent reorganization energy for electron transfer reactions, on the basis of nonequilibrium solvation theory and the dielectric polarizable continuum model. Applying the procedure to the well-investigated intramoleeular electron transfer in biphenyl-androstane-naphthyl and biphenyl-androstane-phenanthryl systems, the numerical results of solvent reorganization energy were determined to be around 60 k J/mol, in good agreement with experimental data. Koopman＇s theorem was adopted for the calculation of the electron transfer coupling element, associated with the linear reaction coordinate approximation. The values for this quantity obtained are acceptable when compared with experimental results.
