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| Type |
Poster Presentation |
| Area |
물리화학 |
| Room No. |
포스터발표장 |
| Time |
4월 20일 (목요일) 11:00~12:30 |
| Code |
PHYS.P-29 |
| Subject |
Autoparameterization of Born-Mayer-Huggins-Tosi-Fumi Interionic Potential for Molten LiCl by Simplified Evolution Strategy |
| Authors |
CEDENO RUSHIE MAE, 김종윤1, 이경구*
군산대학교 화학과, Korea
1한국원자력연구원 원자력화학연구부, Korea
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| Abstract |
Improvement of Born-Mayer-Huggins-Tosi-Fumi (BMHTF) interionic potential through autoparameterization using simplified evolution strategy is reported in conjunction with molecular dynamics simulations of molten lithium chloride. The parameters are automatically optimized against the experimental data such as density and ion conductivity at different temperatures. The results show that compared to the old parameters, the obtained new parameters are able to reduce the positive and negative 10-20% errors in predicting the melting point, shear viscosity and ion conductivity of molten LiCl. Thus, the simplified evolution strategy can be a robust algorithmic solution in tuning the potential for obtaining more accurate parameters. This can offer a systematic method significant in computing the experimentally difficult transport properties of molten salts. |
| E-mail |
rushiemae@gmail.com |
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119th General Meeting of the KCS