杯4吡咯在不同溶液中的分子动力学模拟研究.PDF

Vol. 26 高 等学校 化学 学 报 No . 2 2 0 0 5 2 CHEMICAL J OURNAL OF CHINESE UNIVERSIT IES 312316 [ 4] 1, 2, 3 1, 3 1 1 1 1, 2 陈沛全 , 孙宏伟 , 陈　兰 , 沈荣欣, 袁满雪, 赖城明 ( 1. , 2. , 3. , 300071) ( MD) [4] [4] [ 4] . , [4] [4] -. [4] [ 4] , [4] . [ 4] ; ; ; ; 641 0251-0790( 2005) 02-0312-05 O A , [ 14] . , . ( M D) [ 5] , . [4] [ 6, 7] [4] , , Scheme 1Chemical structure of the compound , Sc eme 1 investigated [4] , [4] . 1 [ 3] OPLS [4] ; OPLS-U A , , SHAKE . GROMACS 3. 1. 4 , ( NPT ) . BERENDSEN ( 298. 15 K) ( 1. 013 25105 Pa) , 0. 1 ps, 2 ps. ( cut-off) ( 0. 9 1. 4 nm) , SHAKE [4] . [4] 1, 3-, 500 . , , 512 . [4] 10 ns , 0. 002 ps, . : 2003-11-26. : ( : . : ( 1966 ) , , , , . E-mail: sun w @ nankai. edu. cn No. 2 陈沛全等: 杯[4] 吡咯在不同溶液 的分子动力学模拟研究 　3　13　 2 2. 1 1 , 0. 1 / 3 , 1 / . , , g cm kJ mol . Tabl e 1Physical properties of pure solvent Density/ ( g cm- 3) H vap/ ( kJ mol- 1) Solvent a b Calculated Experimental Calculated Experimental CCl4 1. 574 1. 594 32. 41 32. 54 CHCl3 1. 461 1. 498 31. 17 3