Molecular simulation uses information about molecular interactions to predict the molecular structure and properties (in particular, thermodynamic and transport) of systems. The two major types of molecular simulations include:
- molecular dynamics (MD), which uses Newton’s equations, or a convenient variation thereof, to determine the dynamics of each atom in the system
- Monte Carlo (MC) simulation, which uses a Markov chain process to generate configurations of the system that are asymptotically distributed according to the appropriate equilibrium probability.
System properties are calculated by averaging over the MD- or MC-generated configurations. Molecular simulation is often used to gain molecular insight into system behavior that can then be used to improve system performance. It can also be used to calculate physical properties for substances that might otherwise be too difficult, expensive, or dangerous to obtain experimentally.
In the AIChE Journal Perspective article, “Open-Source Molecular Modeling Software in Chemical Engineering Focusing on the Molecular Simulation Design Framework,” Peter Cummings (Vanderbilt Univ.) and colleagues describe how chemical engineers are developing and disseminating molecular modeling and simulation information in open-source...
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