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...
Would you like to access the complete CEP Article?
No problem. You just have to complete the following steps.
You have completed 0 of 2 steps.
-
Log in
You must be logged in to view this content. Log in now.
-
AIChE Membership
You must be an AIChE member to view this article. Join now.
Copyright Permissions
Would you like to reuse content from CEP Magazine? It’s easy to request permission to reuse content. Simply click here to connect instantly to licensing services, where you can choose from a list of options regarding how you would like to reuse the desired content and complete the transaction.