CALCULATION OF CONFORMATIONAL ENTROPY AND FREE ENERGY OF POLYSILANE CHAIN |
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Authors: | Meng-bo Luo Ying-cai Chen Jian-hua Huang Jian-min Xu |
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Affiliation: | a.Department of Physics; Zhejiang University; Hangzhou 310028 China b.Department of Physics; Taizhou Teacher's College; Taizhou 317000 China c.Department of Chemistry Zhejiang University Hangzhou 310028 China |
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Abstract: | The conformational entropy S and free energy F were calculated by exact enumeration of polysilane chain up to 23segments with excluded volume (EV) and long-range van der Waals (VW) interaction. A nonlinear relation between S_(EV+VW)and chain length n was found though S_(EV) was found to vary linearly with n. We found that the second-order transitiontemperature of polysilane chain with VW interaction increases with the increase of chain length, while that of polysilanechain without VW interaction is chain length independent Moreover, the free energies F_(EV+VW) and FEv are both linearlyrelated with n, and F_(EV+VW)
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Keywords: | Polysilane Exact enumeration Conformational entropy Conformational free energy |
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