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《Computers and Applied Chemistry》 2008-12
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Molecular simulation for preparation of molecularly imprinted polymers of salicylic acid by using different functional monomers

Zheng Haiyan Ma Fen Shao Wei Fang Lei Wang Cheli (Department of Chemical Engineering,Jiangsu Polytechnic university,Changzhou,213164,Jiangsu,China,  
The main objective of this research was to apply molecular simulation technology to understand intermolecular interactions between salicylic acid(SA)and different functional monomers in molecular imprinted polymer.The interaction energies between SA and a series of commonly used functional monomers were calculated respectively.And the suitable functional monomers for MIPs of SA were chosen according to the interaction energies.Furthermore,the interaction energies between SA and functional monomers or their polymers in presence of solvents were also calculated respectively.It showed that the interacting functional groups of SA are-COOH and-OH,and the functional groups of MAA and AM are-COOH and-NH_2.Simulation result was consistent with the experimental re- sult in document.
【Fund】: 江苏省“青蓝工程”资助项目(QLG02020002)
【CateGory Index】: O631.3
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