SKM 2023 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 35: Poster Session II

CPP 35.49: Poster

Mittwoch, 29. März 2023, 11:00–13:00, P1

Construction of a polarizable force field for molecular dynamics simulation of a NaOTF Water-in-Salt electrolyte — •Majid Rezaei, Sung Sakong, and Axel Gross — Institute of Theoretical Chemistry, Ulm University, 89069 Ulm, Germany

A NaOTF Water-in-Salt (WiS) electrolyte is modeled using classical molecular dynamics (MD) simulations. For this, four different force fields are employed to account for atomic polarization at different levels: a non-polarizable all-atom force field where the polarization effect is only implicitly included in the Van der Waals interaction parameters; the same force field with uniformly scaled ionic charges which, in a mean-field approximation, mimics electron polarization; a partially polarizable force field where ion polarization is explicitly accounted for via Drude oscillators while water is modeled by the non-polarizable SPC/E model; and a fully polarizable force field where the Drude oscillator model is used to account for both water and ion polarization. The primary goal of this study is to evaluate the simulation stability when using the above force fields and to investigate how the electrolyte properties are sensitive to the force field parameters. The results are then used to construct a force field that best reproduces the electrolyte properties obtained from ab initio molecular dynamics (AIMD) calculations. For this purpose, we use the partially polarizable model, which we believe is accurate enough to reproduce various properties of the studied electrolyte while the computational effort is affordable. The optimized force field will then be used to study the structure and dynamic properties of a NaOTF WiS solution under different conditions.