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  • 09월 12일 17시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제110회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Solvation energy and solvation shell of the metal complexes in mixed solvent

2012년 9월 5일 14시 58분 36초
PHYS.P-369 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
10월 17일 (수요일) 16:00~19:00
저자 및
김형준, 이윤섭
KAIST 화학과, Korea
The metal complexes are widely used as redox flow battery ( RFB ) active materials. These take advantage of high open circuit voltage ( OCV ), high efficiency and less pollution. These are dissolved in aqueous or organic solvents. High solubility and OCV can be expected when dissolved in water solvent but the RFB working voltage range is overlapped with water dissociation. Organic solvent such as acetonitrile ( ACN ) , gamma-butylolactone ( GBL ) and propylene carbonate ( PC ) are reasonable substitutes for water due to their stability under the charging process. Mixed solvent of ACN, PC and GBL are simulated using GROMACS package. The molecular force field parameters for PC and GBL are from OPLS/AA and the one for ACN is developed by Nikitin and Lyubartsev.(1) We refined the parameters to reproduce the experimental density and heat of vaporization by scaling partial charge. Assuming that parameter for pure solvent will work in the case of mixed solvent, the various mixing ratio for all the possible combination are tested. The dielectric constant property which is important in predicting solvation energy is thoroughly examined. The 1st and 2nd solvation structure, solvation energy of transition metal complexes ( TMCs ) are examined. The solvent molecules behavior is analyzed in terms of radial distribution function and their angle distribution. The candidates for TMCs are [Fe(bpy)3]2+ and [Fe(phen)3] 2+ and [Fe(terpy)3] 2+. ( bpy=2,2’-bipyridine, phen=1,10-phenanthroline, terpy=2,2’;6’,2’’-terpyridine ) The force field for metal complexes is selected from the ruthenium poly pyridinyl analogous.(2) References [1] A. M. Nikitin, A. P. Lyubartsev, J. Comput. Chem., 2007, 28, 2020 [2] P. Brandt, T. Norrby, B. Akermark, Inorg. Chem., 1998, 37, 4120