Simulating radiative shocks with the CRASH laser package

We present the latest improvements in the Center for Radiative Shock Hydrodynamics (CRASH) code, a parallel block-adaptive-mesh Eulerian code for simulating high-energy-density plasmas. The implementation can solve for radiation models with either a gray or a multigroup method in the flux-limited-diffusion approximation. The electrons and ions are allowed to be out of temperature equilibrium and flux-limited electron thermal heat conduction is included. We have recently implemented a CRASH laser package with 3-D ray tracing, resulting in improved energy deposition evaluation. New, more accurate opacity models are available which significantly improve radiation transport in materials like xenon. In addition, the HYPRE preconditioner has been added to improve the radiation implicit solver. With this updated version of the CRASH code we study radiative shock tube problems. In our set-up, a 1 ns, 3.8 kJ laser pulse irradiates a 20 micron beryllium disk, driving a shock into a xenon-filled plastic tube. The electrons emit radiation in the shocked xenon. This radiation preheats the unshocked xenon. Photons traveling ahead of the shock will also interact with the plastic tube, heat it, and in turn this can drive another shock off the wall into the xenon.     

Electrostatic interactions in molecular dynamics simulation of a three-dimensional system with periodicity in one direction

The Mellin transform and Poisson summation formula are used to derive an expression for the Coulomb interaction energy of a three-dimensional system with periodicity in one direction. Initially, calculations are performed for interactions characterized by any inverse power and, using the analytical continuation of the energy function, one obtains the final expression for the interaction energy of charges. We consider also a special case when two different charges are located on a line parallel to the periodicity direction. The energy and force expressions are identical to those obtained from the Lekner summation which is simply a sum over reciprocal lattice terms. The convergence behaviour of the Lekner summation is compared with that based on the Ewald type approach.     

Summation methods of Coulomb interactions in computer simulations of a system with one—dimensional periodic boundary conditions

The Ewald-type method, its modified version and the Lekner-type method for summing Coulomb interactions in a system periodic along one direction are presented and compared. Advantages and disadvantages of these methods are discussed, and the methods are tested in molecular dynamics simulations of acetone molecules confined to cylindrical silica pores.     

Coulomb interactions in a computer simulation of a system periodic in two directions

The integral representation of the gamma function and the Poisson summation formula are used to calculate the interaction energy of charged particles in a 3-dimensional system periodic in two directions. A parallelogram shape simulation box is considered. Calculations are carried out for interactions described by any inverse power, and analytical continuation of the energy function leads to the final expression for the Coulomb interaction energy. Summation over the simulation box replica along one or the other side of the box base is replaced by summation in reciprocal space. Therefore there are two equivalent formulas for the potential energy that offer the possibility of avoiding slowly convergent series. The energy expressions are identical to those obtained from the Lekner method. The special case is considered where the functions defining the energy are infinite, i.e. when two charges lie on a line parallel to the simulation box side that was chosen to convert real space summation into reciprocal space.     

Detailed dynamics of the photodissociation of cyclobutane

Semiclassical electron-radiation-ion dynamics simulations are reported for the photodissociation of cyclobutane into two molecules of ethylene. The results clearly show the formation of the tetramethylene intermediate diradical, with dissociation completed in approximately 400 fs. In addition, the potential energy surfaces of the electronic ground state and lowest excited-state were calculated at the complete-active-space self-consistent-field/multireference second-order perturbation theory (CASSCF/MRPT2) level with 6-31G* basis sets, along the reaction path determined by the dynamics simulations. There are well-defined energy minima and maxima in the intermediate state region. It is found that both C-C-C bond bending and rotation of the molecule (around the central C-C bond) have important roles in determining the features of the potential energy surfaces for the intermediate species. Finally, the simulations and potential energy surface calculations are applied together in a discussion of the full mechanism for cyclobutane photodissociation.