Sphere encapsulated Monte Carlo : obtaining minimum energy configurations of large aromatic systems

• Main Authors: Bowal, Kimberly, Grančič, Peter, Martin, Jacob W., Kraft, Markus
• Other Authors: School of Chemical and Biomedical Engineering
• Format: Article
• Language: English
• Published: 2021
• Subjects: Engineering::Chemical engineering; Optimization; Energy
• Online Access: https://hdl.handle.net/10356/152203
• Institution: Nanyang Technological University

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 mole...