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Simulation Study on the Coil‐Globule Transition and Surface Adsorption of HP Chains
Author(s) -
Wang Qi,
Jiang SiJia,
Jia Wen,
Luo MengBo
Publication year - 2016
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201500071
Subject(s) - adsorption , monomer , polar , monte carlo method , chain (unit) , chemistry , annealing (glass) , surface energy , materials science , crystallography , polymer , organic chemistry , composite material , physics , mathematics , statistics , astronomy
The coil‐globule transition of short hydrophobic‐polar (HP) chains, composed of 24 hydrophilic monomers and 24 polar monomers, in solution and on hydrophobic surface and the adsorption of the HP chain on hydrophobic surface are simulated. The coil‐globule transition point of the HP chain is dependent on sequence of chain but is roughly independent of the surface adsorption strength. Whereas the critical adsorption point of the HP chain is roughly independent of sequence. In addition, the lowest energy states can be obtained for the HP chain in solution or on surface by Monte Carlo simulated annealing method. Results show that the statistical conformation is strongly dependent on the intrachain H‐H attraction strength and the surface adsorption strength.