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To obtain Gay-Berne (GB) parameters, we carried out Monte Carlo sampling of four reference configurations based on the Boltzmann distribution. After comparing with the van der Waals potential within the all-atom model we obtained the GB parameters. Also by fitting the charge, dipole, and quadrupole with the electric potential obtained from quantum chemical computations with Gaussian 03 we obtained the electric multipole potential (EMP) parameters. With the GB-EMP parameters we then carried out molecular dynamics simulations (MDS) for CHCl3 and tetrahydrofuran (THF) based on the coarse-grained (CG) model. Compared with the all-atom model, the CG model can reproduce the simulation results on the whole, but there are some deviations in the simulations in some details. The reason is that we only take one interaction site into account in this work. Therefore, for more complicated molecules it is necessary to take the placement of the interaction sites into account. Additionally, the multi-sites situation is also considered in the MDS within the frame of the coarse-grained model.

The distorted wave is introduced into the relativistic impulse approximation to generate the Dirac optical potentials for proton elastic scattering. Those potentials, produced by folding the target ground state wavefunction with the free nucleon-nucleon interactions, are used to reevaluate scattering observables, such as differential cross section, analysing power and spin rotation function, for proton elastic scattering from 12C and 16O at Elab = 200 MeV, respectively. The inclusion of the distorted wave in the original relativistic impulse approximation has brought out better results of the observables, especially at small scattering angles.

We systematically calculate the ground state properties of superheavy even-even nuclei with proton number Z=94–118. The calculations are based on the liquid drop macroscopic model and the microscopic model with the modified single-particle oscillator potential. The calculated binding energies and α-decay energies agree well with the experimental data. The reliability of the macroscopic-microscopic(MM)model for superheavy nuclei is confirmed by the good agreement between calculated results and experimental ones. Detailed comparisons between our calculations and Moller’s are made. It is found that the calculated results also agree with Moller’s results and that the MM model is insensitive to the microscopic single-particle potential. Calculated results are also compared with results from relativistic mean-field (RMF) model and from Skyrme-Hatree-Fock(SHF) model. In addition, half-lives, deformations and shape coexistence are also investigated. The properties of some unknown nuclei are predicted and they will be useful for future experimental researches of superheavy nuclei.