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Title: Sphere encapsulated Monte Carlo : obtaining minimum energy configurations of large aromatic systems
Authors: Bowal, Kimberly
Grančič, Peter
Martin, Jacob W.
Kraft, Markus
Keywords: Engineering::Chemical engineering
Issue Date: 2019
Source: Bowal, K., Grančič, P., Martin, J. W. & Kraft, M. (2019). Sphere encapsulated Monte Carlo : obtaining minimum energy configurations of large aromatic systems. The Journal of Physical Chemistry A, 123(33), 7303-7313.
Journal: The Journal of Physical Chemistry A
Abstract: We introduce a simple global optimization approach that is able to find minimum energy configurations of clusters containing aromatic molecules. The translational and rotational perturbations required in Monte Carlo-based methods often lead to unrealistic configurations within which two or more molecular rings intersect, causing many of the computational steps to be rejected and the optimization process to be inefficient. Here we develop a modification of the basin-hopping global optimization procedure tailored to tackle problems with intersecting molecular rings. Termed the Sphere Encapsulated Monte Carlo (SEMC) method, this method introduces sphere-based rearrangement and minimization steps at each iteration, and its performance is shown through the exploration of potential energy landscapes of polycyclic aromatic hydrocarbon (PAH) clusters, systems of interest in combustion and astrophysics research. The SEMC method provides clusters that are accurate to 5% mean difference of the minimum energy at a 10-fold speed up compared to previous work using advanced molecular dynamics simulations. Importantly, the SEMC method captures key structural characteristics and molecular size partitioning trends as measured by the molecular radial distances and coordination numbers. The advantages of the SEMC method are further highlighted in its application to previously unstudied heterogeneous PAH clusters.
ISSN: 1089-5639
DOI: 10.1021/acs.jpca.9b04821
Rights: This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry A, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:SCBE Journal Articles

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