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《Journal of Baicheng Normal University》 2015-02
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The Theoretical Research on the Combination and Separation of SWCNT(9,9) and SWCNT(5,5) Affected byα-Ala Molecule

LIU Feng-ge;YAN Hong-yan;TANG Quan-zhong;ZHAO Yan-hui;WANG Zuo-cheng;MedicineⅡDepartment,Baicheng Medical College;Computer Science Department,Baicheng Normal University;Physics Department,Baicheng Normal University;  
In this thesis,the geometrical configurations of the composite systems comprisingα- Ala molecule,SWCNT( 9,9) andα- Ala molecule and SWCNT( 5,5) are optimized at ONIOM( B3 LYP / 6- 31 + g( d,p) : UFF) level with the method of quantum mechanics and molecular mechanics combined. Then the single- point energies of inclusions are calculated when α- Ala molecule is in different positions of SWCNT( 9,9) and SWCNT( 5,5) as well as the interaction systems of α- Ala molecule and nanotube when α- Ala molecule is outside SWCNT( 9,9) and SWCNT( 5,5) at ONIOM( B3 LYP /6- 311 + + G( 3df,3pd) : UFF) level.From the research,we can find that,in the system of α- Ala molecule and SWCNT( 5,5),the single- point energies of inclusions when α- Ala is inside the nanotube,are lower than that on the pipe orifice. The minimum energy is produced in the middle. When α- Ala is outside the nanotube,the single- point energies of inclusions are also lower than that on the pipe orifice,which makes the nanotube of SWCNT( 5,5) assembled by α- Ala.It's need to provide energy for α- Ala to enter into the pipe. Then the system completes assembly depending on nanotube adsorption from pipe orifice to the middle location. In the system of α- Ala molecule and SWCNT( 9,9),the single- point energies of inclusions when α- Ala is inside the nanotube,are lower than that outside the pipe. The minimum energy is also produced in the middle. However,there is no need to provide energy for α-Ala to enter into the pipe. The system completes assembly depending on nanotube adsorption.
【Fund】: 吉林省自然科学基金项目(20130101131JC)
【CateGory Index】: O641.121
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