This paper studies numerical scheme and suppression method of wall heating error for elastic-plastic flow with cell-centered Lagrange Godunov method. Provide the viscosity correction equation of Godunov scheme, describe the procedure of a viscous shock formation and propagation with a jump type initial data, and analyze the relationship between the viscosity behavior of the correction equation and wall heating error. On this basis, a new HLLC-type approximate Riemann solver is proposed. In this solver, an adaptive heat conduction viscosity is introduced to suppress wall heating error of internal energy and density at the interface; What's more, an additional contact velocity is proposed to suppress the over-heating phenomenon of deviatoric stress.

The physical properties of modified nano-SiO₂ and methyl-phenyl-dimethoxy-silane modified phenolic resin are studied by molecular dynamics simulation. The results show that the glass transition temperature of unmodified phenolic resin at 300 K is 362 K, the elastic modulus and shear modulus are 5.45 GPa and 2.19 GPa, the thermal conductivity and thermal expansion coefficients are 0.37 W·(m·k)^-1 and 3.8×10^-5K^-1, respectively. The addition of nano-SiO₂ increases the glass transition temperature by 1.6%, the elastic modulus and shear modulus by 34.9% and 28.8%, and the thermal conductivity and thermal expansion by 11% and 31.6%, respectively. The thermal conductivity and thermal expansion are reduced by 11% and 31.6%, respectively. SiO₂ surface grafting 3%, 5%, 7% and 10% silane coupling agent and methyl-phenyl- dimethoxy-silane modified phenolic resin, the glass transition temperature increased by 10.5%, 15.2%, 16.8%, 19.3% and 1.5% respectively, the elastic modulus increased by 44.4%, 53.2%, 53.8%, 63.5% and 13.4% respectively, and the thermal conductivity decreased by 12.4%, 13.5%, 11.2%, 7% and 10% respectively. Moreover, the thermal expansion coefficient of phenol formaldehyde resin modified by methyl phenyl dimethoxy silane increased by 51.8% compared with the unmodified phenol formaldehyde resin. The study show that the doping of nano-SiO₂, the grafting of silane coupling agent on the SiO₂ surface, and the modification of methyl-phenyl-dimethoxy-silane can improve the glass transition temperature, and mechanical properties and reduce the thermal conductivity of phenolic resin. Only nano-SiO₂ doping can reduce the thermal expansion coefficient, whereas the modification of methyl-phenyl-dimethoxy-silane will increase substantially.

We present a monolithic preconditioned iterative solver for implicit discrete ordinate equations of three-dimensional grey thermal radiation transport and parallel codes are developed. A strategy of assembling linear algebraic systems is used to obtain radiation intensity in all discrete directions simultaneously. With preconditioned Krylov subspace iterative methods, the solver avoids possible mesh cycles in complex grids associated with sweep algorithms, which improves robustness and computational efficiency. First order upwind finite volume scheme is used for space discretization. Numerical experiments verify convergence rate on distorted hexahedral grids and assess performance of preconditioned iterative methods. Problems with coupled radiation and matter are simulated. Simulation results of three-dimensional crooked pipe and hohlraum problems are shown. It shows validity of the codes and flexibility of the method.

Structural,electronic,and magnetic properties of Mn-doped ZnS (110) surfaces are investigated with first-principles method.Geometric parameters,formation energies,magnetic moments,density of states,and electron charge densities are studied.It shows that the lowest formation energy is as a Mn atom doped into the second layer,which indicates that this layer is more stable for Mn-doping.For bidoped case,the most stable configuration is an antiferromagnetic state of two Mn atoms.Total magnetic moments is equal to that of a free Mn atom.The local magnetic moment of Mn atom depends on a hybridization of Mn 3d state and its neighboring S 3p state,that is to say,magnetic moment changes as environment of S atoms alters.Furthermore,electron charge density shows that intensity of covalent bond between Mn and S atoms is greater than that between Zn and S atoms.

Communication algorithms need to exchange data between adjacent subdomains. The detection of adjacent subdomains is an import task for communication algorithms, which can be done by solving an intersection problem of boxes. An interval tree algorithm is proposed for intersection problems. Taking advantage of structured mesh applications, it is able to maintain 0 (Nlog N) time complexity. Numerical experiments show that the algorithm is able to achieve high computational efficiency and good scalability. It supports parallel computing of miUion-box scale.