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Conformation Transition of a Homopolymer Chain in Binary Mixed Solvents

Zhang, Pengfei and Wang, Zheng and Wang, Zhen-Gang (2023) Conformation Transition of a Homopolymer Chain in Binary Mixed Solvents. Macromolecules, 56 (1). pp. 153-165. ISSN 0024-9297. doi:10.1021/acs.macromol.2c01896.

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On the basis of a minimal lattice model, we apply the Wang–Landau Monte Carlo (MC) algorithm and a Flory-type mean-field theory to investigate the conformation of a homopolymer chain in a mixture of binary solvents A and B. This MC method enables us to accurately locate the conformation transitions and to determine their nature over a large parameter space. We find that in a good solvent A, adding a small amount of better solvent B causes a continuous collapse transition when the difference in the solvent quality is large. Increasing the fraction of solvent B results in a smooth reswelling of the chain. We explain these findings by the delicate interplay among the mixing entropy of binary solvents, the chain conformational entropy, and the competition in the interactions between the monomer and the two solvents.

Item Type:Article
Related URLs:
URLURL TypeDescription
Zhang, Pengfei0000-0002-4226-1394
Wang, Zheng0000-0003-3651-5287
Wang, Zhen-Gang0000-0002-3361-6114
Additional Information:P.Z. is indebted to valuable discussions with Prof. Baohui Li and acknowledges the financial support provided by the National Natural Science Foundation of China (22073016 and 21803011) and the award of Shanghai Dongfang Scholar. Z.-G.W. acknowledges financial support from the Hong Kong Quantum AI Lab Ltd.
Funding AgencyGrant Number
National Natural Science Foundation of China22073016
National Natural Science Foundation of China21803011
Shanghai Dongfang ScholarUNSPECIFIED
Hong Kong Quantum AI Lab Ltd.UNSPECIFIED
Issue or Number:1
Record Number:CaltechAUTHORS:20230125-515005200.31
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:118949
Deposited By: Research Services Depository
Deposited On:30 Jan 2023 18:23
Last Modified:30 Jan 2023 18:23

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