Bulletin of the American Physical Society
New England Section Fall 2022 Meeting
Volume 67, Number 13
Friday–Saturday, October 14–15, 2022; University of New Hampshire, Durham, NH
Session D01: Poster Session
5:30 PM,
Friday, October 14, 2022
University of New Hampshire in Durham
Room: Three Chimney Inn
Abstract: D01.00004 : Study of Electric Donors and Electric Acceptors in Photoactive Layers Using Computational Simulations
Presenter:
Richard Kyung
(CRG-NJ)
Authors:
Richard Kyung
(CRG-NJ)
Minseo Kang
(CRG-NJ)
Despite their potential, the practical applications of molecular dynamics and its simulations are limited due to considerable cost and their low performance in efficiency and accuracy.
In this paper, electron donors and acceptors in photoactive layers are modeled and studied using computational simulations. In this paper, open-source molecular editing programs with an auto-optimization feature that can calculate the theoretical values of a molecule’s physicochemical properties are used to model the nano-scaled compounds. The tools allow users to build virtually any molecule and optimize its geometry according to various force field options.
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