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  • 02월 28일 17시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제123회 대한화학회 학술발표회, 총회 및 기기전시회 안내 A molecular dynamics study of electrolytic systems for EDLC applications

등록일
2019년 1월 31일 20시 33분 17초
접수번호
2998
발표코드
PHYS.P-98 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
4월 19일 (금요일) 11:00~12:30
발표형식
포스터
발표분야
Physical Chemistry
저자 및
공동저자
Abdullah Bin faheem, Kyung-koo Lee1,*
Chemistry, Kunsan National University, Pakistan
1Department of Chemistry, Kunsan National University, Korea
Electric double layer capacitors (EDLC’s), also called “super-capacitors” has recently gained traction in the field of energy storage devices because of their high-power density, greater life-cycles, and safety. This study focuses on the properties of the quaternary ammonium salts, 1 dimethylpyrrolidinium tetrafluoroborate, tetraethylammonium tetrafluoroborate, and spiro-1,1'-bipyrrolidinium tetrafluoroborate, dissolved in acetonitrile and propylene carbonate at 1 M concentrations. To explore the properties of the aforementioned systems, an all-atom force field was employed, utilizing the AMBER GAFF force field and quantum mechanical calculations. Molecular Dynamics simulations were performed to study the thermodynamic and transport properties of the said electrolytes. In addition, the microstructure of the simulated systems in terms of radial distribution functions was also examined. In summary, our aim is to provide insight into the difference in their behaviour and aid in the development of future promising materials that can be used in EDLC’s.

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