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  • 09월 20일 16시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제126회 대한화학회 학술발표회 및 총회 Effects of alkali ion-doping on diffusion mechanisms and thermal stabilities of imidazolium-based organic ionic plastic crystal

등록일
2020년 8월 28일 11시 39분 55초
접수번호
0103
발표코드
PHYS.P-177 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
10월 21일(수) 16:30~17:00
발표형식
포스터
발표분야
Physical Chemistry
저자 및
공동저자
Chung Bin Park, Bong June Sung*
Department of Chemistry, Sogang University, Korea
There have been efforts to replace lithium ion batteries to sodium ion batteries due to lithium dendrite problem at the electrode and unstable solid electrolyte interface (SEI) problem. In case of organic ionic plastic crystal (OIPC), which is the new class of solid electrolyte, the alkali doping also matters for two reasons. One is thermal stability and the other one is higher ionic conductivity. In this work, we perform molecular dynamics simulations to investigate effects of alkali ion doping on rotational and translational diffusion of ions and melting temperatures of OIPC. In our simulations, we employ lithium ion (Li+), sodium ion (Na+), and potassium ion (K+) as doping agents on 1- methyl-3-methylimidazolium hexafluorophosphate ([MMIM][PF6]). From our results, the smaller size of alkali ion is doped, the more lattice structure gets distorted. As larger distortion disable the crystal to maintain its lattice structure, Li+ doped crystal shows lowest melting temperature. The size of alkali ion also affects rotational diffusion of [MMIM]+ (or PF6- ). [MMIM]+ (or PF6- ) shows highest rotational disorder when Li+ is doped. Not only the rotational diffusion, but also translational diffusion mechanism of alkali ions are different depending on the kind of doped alkali ion. Li+ shows continuous diffusion through amorphous regimes, whereas K+ shows the hopping diffusion. Na+ shows intermediate feature of diffusions between Li+ and K+.

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