Computational quantum mechanics: An underutilized tool in thermodynamics*
Stanley I. Sandler1 and Marcelo Castier2
1Department of Chemical Engineering, University of Delaware, Newark, DE 19716, USA; 2Escola de Química, Universidade Federale do Rio de Janeiro, Rio de Janeiro, Brazil
Abstract: In this paper, we highlight the various ways computational quantum mechanics (QM) can be used in applied thermodynamics. We start with the most rigorous procedures of calculating the interactions between molecules that can then be used in simulation and progress, in steps, to less rigorous but easily used methods, including the very successful continuum solvation models.
Keywords: quantum mechanics; thermodynamics; solvation models; ab initio; phase behavior; virial coefficient.
*Paper based on a presentation at the 19th International Conference on Chemical Thermodynamics (ICCT-19), 30 July to 4 August 2006, Boulder, CO, USA. Other presentations are published in this issue, pp. 1345-1462.