Publisher's Synopsis
Computer simulation is an essential tool in studying the chemistry and physics of chemicals. Simulations allow us to develop models and to test them against experimental data. These can be used to evaluate approximate theories of chemicals, and to provide detailed information on the structure and dynamics of chemical. The text Computer Simulation in Chemical Physics deals with computer simulations, which vary from computer programs to network-based groups of computers, in chemical physics. First chapter focuses on computer simulation of short-range repulsion between supported phospholipid membranes. In second chapter, we describe a detailed approach to coupling the techniques of toxicity testing in defined chemical media with the accurate calculation of chemical speciation using a computerized chemical speciation program. Third chapter discusses how the anomalous diffusivity is related to the structural anomalies. In fourth chapter, we present three models relating the surface density of cadherins to the net intercellular adhesion and interfacial tension for both discrete and continuous levels of cadherin expression. In fifth chapter, we show how nonequilibrium methods can be used to calculate equilibrium free energies. Non-uniform FFT and its applications in particle simulations have been presented in sixth chapter. In seventh chapter, we focus on study of possible production composite materials based on Be and Al matrices, with using graphene fragments as reinforcement elements. In last chapter, we consider the computer simulation of systems in equilibrium.
