Astonishing advances in raw computing power over the past decade have brought high-performance computing to every desktop. But in the field of molecular simulation; even more important over the same period have been remarkably clever advances in methodology. Without the development of specialized techniques, evaluation of phase equilibria, transport phenomena, and complex-fluid properties would still remain intractable. We provide an overview of these advances, and then consider how application of quantitative models of molecular simulation itself can improve our ability to apply simulation and guide us to better methods. Such models can be used to optimize the application of molecular simulation while avoiding problems that can produce misleading results.
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