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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 16: Modeling and Simulation of Soft Matter II

CPP 16.4: Vortrag

Dienstag, 19. März 2024, 10:15–10:30, H 0106

Classical and Quantum Molecular Dynamics to Study Open Molecular Systems — •Sara Panahian Jand and Luigi Delle Site — Institute for Mathematics, Freie Universität Berlin, Germany

Open systems that exchange particle and energy with the environment represent a major challenge for theoreticians. Recently, a model has been derived for a system of molecules that continuously, in a dynamical fashion, exchanges energy and particles with the reservoir considering the physical consistency [1]. The idea is based on the Grand Canonical description of a small open subregion treated at high resolution embedded in a large mean-field reservoir. This has been implemented in the latest version of the adaptive resolution scheme (AdResS). As an example, in order to reach a higher efficiency in treating the nuclear quantum effects, the molecular resolution has been switched from being treated by path integral molecular dynamics (PIMD) with high number of degrees of freedom to a non-interacting point particles. Additionally, the quantum effects manifested as delocalization of hydrogen atoms in the aggregation process of two Fullerene molecules have been studied [2]. In a further step, the aforementioned computational protocol has been extended to couple an open quantum system of molecules with a classical environment. The exchange of molecules between QM and MM region occurs under principles based on physical consistency at macroscopic level and at (microscopic) electronic level [3].

References: [1] L. Delle Site, et al., J. Math. Phys., 61, 8 (2020). [2] S. Panahian Jand, et al., Front. Chem., 10 (2022). [3] L. Delle Site, Comput. Phys. Commun., 222 (2018).

Keywords: adaptive resolution scheme; open systems; QM/MM; multiscale modeling; grand canonical molecular dynamics