Molecular dynamics simulation of polymers adsorbed onto an alumina surface

doi:10.1163/156856198X00245

機構典藏 > College of Sciences > Graduate Institute & Department of Chemistry > Journal Article > Item 987654321/25055

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Title:	Molecular dynamics simulation of polymers adsorbed onto an alumina surface
Authors:	Cheng, Chang-Yuan;Lee, Kuei-jen;Li, Yong;王伯昌;Wang, Bo-cheng
Contributors:	淡江大學化學學系
Keywords:	Molecular modelling;polymer;alumina;adsorption;adhesion
Date:	1998
Issue Date:	2009-12-01
Publisher:	Brill Academic Publishers
Abstract:	This work presents a relatively simple simulation procedure to demonstrate the effects of polymers on an alumina surface. The procedure employs molecular dynamics (MD) techniques to execute real-time simulations on the interactions of polyolefin, polyacrylate, polyoxide, polyol, and polyphenyl linkages with an idealized alumina surface. According to the technique, the adsorption energy is dependent on the geometrical structure of the monomers and decreases for polymer chains with alkyl side-groups in the backbone, but increases for those with functional groups. The results from this simulation procedure indicate that polymer chains with more -CH2- or functional groups in the framework can markedly increase the adsorption energy. In addition, polyphenyl linkages reveal a wide range of the low-energy region in the rotations of torsional angles. The result is a favorable deformation of the polymer chains with phenylenes in the backbone, thereby leading to a large adsorption energy.
Relation:	Journal of adhesion science and technology 12(7), pp.695-712
DOI:	10.1163/156856198X00245
Appears in Collections:	[Graduate Institute & Department of Chemistry] Journal Article

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