Thermodynamic and electronic properties are obtained for a lattice-gas model fluid with self-consistent, partial, occupation of its sites; the self consistency consists in obtaining ionic configurations from grand-canonical Monte Carlo simulations based on fits to the exact, electronic, tight-binding energies of isothermal ensembles of those same ionic configurations. The energy of an ion is fo...

Abstract We employ quantum molecular dynamic simulations to investigate the behavior of benzene under shock conditions. The principal Hugoniot derived from the equation of state is determined. We compare our firs-principles results with available experimental data and provide predictions of chemical reactions for shocked benzene. The decomposition of benzene is found under the pressure of 11 GP...

Gennady N. Chuev, Pascal Quémerais, and Jason Crain (1) Institute of Theoretical and Experimental Biophysics, Russian Academy of Science, Pushchino, Moscow Region, 142290, Russia (2)Institut Néel, CNRS, BP 166, 38042 Grenoble Cedex 9, France (3) School of Physics, The University of Edinburgh, Mayfield Road, Edinburgh EH9 3JZ, United Kingdom (4) National Physical Laboratory, Hampton Road, Teddin...

In this paper, we bring forward an effective strategy, solvothermal postsynthesis, to prepare ordered mesoporous silica materials with highly branched channels. Structural characterizations indicate that the titled mesoporous materials basically have the cubic double gyroidal (space group Ia-3d) structure with small fraction of distortions. The mesopore sizes and surface areas can be up to 8.8 ...