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ISSN : 1226-0088(Print)
ISSN : 2288-7253(Online)
Membrane Journal Vol.34 No.5 pp.283-292
DOI : https://doi.org/10.14579/MEMBRANE_JOURNAL.2024.34.5.283

Molecular Dynamics Simulation Study on the Comparison of Ion Diffusion Characteristics in Anion Exchange Membrane Materials Based on Different Force-Fields

Na Yeong Kwon*,**, Hyun Woo Kang*,**, Chi Hoon Park*,**,***,†
*Department of Energy Engineering, Gyeongsang National University, Gyeongnam 52725, Republic of Korea
**Future Convergence Technology Research Institute, Gyeongsang National University, Gyeongnam 52725, Republic of Korea
***Department of Energy System Engineering, Gyeongsang National University, Gyeongnam 52725, Republic of Korea

Abstract

The development of anion exchange membrane (AEM) materials for anion exchange membrane water electrolysis are important in improving hydrogen production technology using renewable energy. Molecular dynamics simulations have been utilized as a useful tool for designing and optimizing these materials. However, the accuracy of simulation results highly depends on the force-field used. The purpose of this study is to systematically investigate the impact of force-field selection on predicting the structure and ion conduction characteristics of AEM materials. To this end, poly(spirobisindane- co-aryl terphenyl piperidinium) (PSTP) structure was selected as a model system, and four major force-fields - COMPASS III, pcff, Universal, and Dreiding - were compared and analyzed. To evaluate the characteristics and limitations of each force-field, hydration channel morphology, distribution of water molecules and hydroxide ions, and hydroxide ion conductivity were calculated over a temperature range of 298~353 K. Through this, we aimed to present the most suitable force-field for molecular dynamics simulations of AEM materials and provide computational guidelines for the future development of high-performance AEM materials.

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