Molecular Simulation

Computer simulation has emerged as a powerful research technique for a diverse range of applications from nuclear explosions to the interfacial structure of water. This success is due to both advances in computer power and the development of efficient methodologies. Of particular note is the ability to obtain a molecular-level understanding of systems of interest. The "computer experiment" is unique in the sense that it enables the study of well-defined systems under well-controlled physical conditions with a non-invasive approach. The simulator can specify input parameters such as the molecular structure of the constituents, their concentrations, pressure and temperature, and then follow the phase space trajectory of the system. Analysis of the trajectory allows us to determine mechanical and thermal properties and ultimately learn how molecular architecture and composition influence structure and function. Presently, however - due to limitations in theoretical techniques, force fields, and computational resources - the range of systems to which this kind of molecular modeling can be successfully applied is restricted.