Molecular simulation

Article By:

Cummings, Peter T. University of Tennessee, Knoxville, Tennessee; Chemical Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee.

Last reviewed:January 2020

DOI:https://doi.org/10.1036/1097-8542.757741

Molecular simulation and computational quantum chemistry are rapidly evolving tools which are having an increasingly significant impact on the chemical, pharmaceutical, materials, and related industries. These tools provide a mechanism for predicting entirely computationally many useful functional properties of systems of interest in these industries. Included are thermodynamic properties (such as equations of state, phase equilibria, and critical constants), thermochemical properties (such as energies of formation and reaction, and reaction pathways), spectroscopic properties (such as dipole moments and vibrational and other spectra), mechanical properties (such as stress-strain relationships and elastic moduli), transport properties (such as viscosity, diffusion, and thermal conductivity), and morphological information (such as location and shape of binding sites on a biomolecule and crystal structure). This list continues to grow as algorithmic and computer hardware advances make it possible to access additional properties.

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