Abstract
A systematic algorithm to reduce the potential energy surface is presented, which is based on successive inversions of virial data, so that the molecular dynamics is capable of preserving the thermodynamics of the system. The algorithm is tested by reducing the potential energy surface of diatomic molecules that interact through a non-spherically symmetric potential, into an effective potential which is spherically symmetric, showing that all rotational degrees of freedom of the molecules can be disregarded from the thermodynamic point of view, as long as the virial expansion is a good description of the system. Furthermore, our analysis allows us to understand how we can make use of the non-uniqueness of the solution of an inverse problem to generate simplified models.
- Received 1 June 2018
- Revised 23 July 2018
DOI:https://doi.org/10.1103/PhysRevE.98.063308
©2018 American Physical Society