A Simulation of Conjugated Polymer with Rigid Segments and Flexible Links through All-Atom and Coarse-Grained Molecular Dynamics Methods.

碩士 === 國立臺灣大學 === 高分子科學與工程學研究所 === 101 === We developed a coarse-grained force field for the Poly(p-biphenylene terephthalate)-O9 alternating copolymer which consist of biphenyl group and ester group in main-chain and lateral alkyl chain in side chain, respectively. We adopted iterative Bozeman inve...

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Main Authors:	Ding-Qin Wang, 王鼎欽
Other Authors:	Ching-I Huang
Format:	Others
Language:	zh-TW
Published:	2013
Online Access:	http://ndltd.ncl.edu.tw/handle/88737983856391933648

id	ndltd-TW-101NTU05310012
record_format	oai_dc
spelling	ndltd-TW-101NTU053100122016-03-16T04:15:17Z http://ndltd.ncl.edu.tw/handle/88737983856391933648 A Simulation of Conjugated Polymer with Rigid Segments and Flexible Links through All-Atom and Coarse-Grained Molecular Dynamics Methods. 運用全原子分子動力學模擬具剛直鏈段及柔軟接點之聚醇酯共軛高分子並擬合而得相對應之粗粒化分子動力學模擬參數 Ding-Qin Wang 王鼎欽碩士國立臺灣大學高分子科學與工程學研究所 101 We developed a coarse-grained force field for the Poly(p-biphenylene terephthalate)-O9 alternating copolymer which consist of biphenyl group and ester group in main-chain and lateral alkyl chain in side chain, respectively. We adopted iterative Bozeman inversion method to develop a coarse-grained force field connecting with all-atom molecular dynamics. The force field contains intra- and inter-molecular interactions including bonds, angles, dihedral angles, and nonbonded terms. Through comparison of RDF, bond length distribution, angle distribution, and dihedral angle distribution are fitted between all-atom and coarse-grained molecular dynamics to comprehend the mapping results. The results indicated the disordered and locally ordered packing are revealed in mapping of single chain and 4 chains, respectively. Otherwise, the dihedral angle parameter is the most important parameter to affect the chain conformation and packing behavior. Besides, the incompatibility between main-chain and side-chain help the PBpT-O9 to pack into ordered morphology. Finally, the effective coarse-grained force field parameters are obtained to describe the realistic polymer chain. Ching-I Huang 黃慶怡 2013 學位論文 ; thesis 83 zh-TW
collection	NDLTD
language	zh-TW
format	Others
sources	NDLTD
description	碩士 === 國立臺灣大學 === 高分子科學與工程學研究所 === 101 === We developed a coarse-grained force field for the Poly(p-biphenylene terephthalate)-O9 alternating copolymer which consist of biphenyl group and ester group in main-chain and lateral alkyl chain in side chain, respectively. We adopted iterative Bozeman inversion method to develop a coarse-grained force field connecting with all-atom molecular dynamics. The force field contains intra- and inter-molecular interactions including bonds, angles, dihedral angles, and nonbonded terms. Through comparison of RDF, bond length distribution, angle distribution, and dihedral angle distribution are fitted between all-atom and coarse-grained molecular dynamics to comprehend the mapping results. The results indicated the disordered and locally ordered packing are revealed in mapping of single chain and 4 chains, respectively. Otherwise, the dihedral angle parameter is the most important parameter to affect the chain conformation and packing behavior. Besides, the incompatibility between main-chain and side-chain help the PBpT-O9 to pack into ordered morphology. Finally, the effective coarse-grained force field parameters are obtained to describe the realistic polymer chain.
author2	Ching-I Huang
author_facet	Ching-I Huang Ding-Qin Wang 王鼎欽
author	Ding-Qin Wang 王鼎欽
spellingShingle	Ding-Qin Wang 王鼎欽 A Simulation of Conjugated Polymer with Rigid Segments and Flexible Links through All-Atom and Coarse-Grained Molecular Dynamics Methods.
author_sort	Ding-Qin Wang
title	A Simulation of Conjugated Polymer with Rigid Segments and Flexible Links through All-Atom and Coarse-Grained Molecular Dynamics Methods.
title_short	A Simulation of Conjugated Polymer with Rigid Segments and Flexible Links through All-Atom and Coarse-Grained Molecular Dynamics Methods.
title_full	A Simulation of Conjugated Polymer with Rigid Segments and Flexible Links through All-Atom and Coarse-Grained Molecular Dynamics Methods.
title_fullStr	A Simulation of Conjugated Polymer with Rigid Segments and Flexible Links through All-Atom and Coarse-Grained Molecular Dynamics Methods.
title_full_unstemmed	A Simulation of Conjugated Polymer with Rigid Segments and Flexible Links through All-Atom and Coarse-Grained Molecular Dynamics Methods.
title_sort	simulation of conjugated polymer with rigid segments and flexible links through all-atom and coarse-grained molecular dynamics methods.
publishDate	2013
url	http://ndltd.ncl.edu.tw/handle/88737983856391933648
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A Simulation of Conjugated Polymer with Rigid Segments and Flexible Links through All-Atom and Coarse-Grained Molecular Dynamics Methods.

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