Adsorption Energetics of Amino Acid Analogs on Polymer/Water Interfaces Studied by All-Atom Molecular Dynamics Simulation and a Theory of Solutions

Yasoshima, Nobuhiro; Ishiyama, Tatsuya; Matubayasi, Nobuyuki

Journal of Physical Chemistry B, 2022, 126(23), 4389-4400

Number of Access:441（2025-08-29 00:56 Counts）

Identifier to cite or link to this item: https://hdl.handle.net/11094/88578

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Title
Adsorption Energetics of Amino Acid Analogs on Polymer/Water Interfaces Studied by All-Atom Molecular Dynamics Simulation and a Theory of Solutions
Creator
CreatorName
Yasoshima, Nobuhiro
NRID
1000010421364 1000010421364
CreatorName
Ishiyama, Tatsuya
NRID
1000020281107 1000020281107
ORCID
0000-0001-7176-441X 0000-0001-7176-441X
researchmap permalink
nbyk_MTBYS nbyk_MTBYS
Scopus Author ID
7003410578 7003410578
CreatorName
Matubayasi, Nobuyuki
Description
Nobuhiro Yasoshima, Tatsuya Ishiyama, and Nobuyuki Matubayasi. Adsorption Energetics of Amino Acid Analogs on Polymer/Water Interfaces Studied by All-Atom Molecular Dynamics Simulation and a Theory of Solutions. The Journal of Physical Chemistry B 2022, 126, 4389-4400, DOI: 10.1021/acs.jpcb.2c01297.
Abstract
Energetics of adsorption was addressed with all-atom molecular dynamics simulation on the interfaces of poly(2-methoxyethyl acrylate) (PMEA), poly(methyl methacrylate) (PMMA), and poly(butyl acrylate) (PBA) with water. A wide variety of adsorbate solutes were examined, and the free energy of adsorption was computed with the method of energy representation. It was found that the adsorption free energy was favorable (negative) for all the combinations of solute and polymer, and among PMEA, PMMA, and PBA, the strongest adsorption was observed on PMMA for the hydrophobic solutes and on PMEA for the hydrophilic ones. According to the decomposition of the adsorption free energy into the contributions from polymer and water, it was seen that the polymer contribution is larger in magnitude with the solute size. The total free energy of adsorption was correlated well with the solvation free energy in bulk water only for hydrophobic solutes. The roles of the intermolecular interaction components such as electrostatic, van der Waals, and excluded-volume were further studied, and the electrostatic component was influential only in determining the polymer dependences of the adsorption propensities of hydrophilic solutes. The extent of adsorption was shown to be ranked by the van der Waals component in the solute-polymer interaction separately over the hydrophilic and hydrophobic solutes, with the excluded-volume effect from water pointed out to also drive the adsorption.
Publisher
American Chemical Society
Source Title
Journal of Physical Chemistry B
Volume (Issue)
126(23)
Page
4389-4400
Date of Issued
2022-06-16
Language
English
Handle URL
https://hdl.handle.net/11094/88578
PISSN
15206106
eISSN
15205207
Relation.isVersionOf
DOI (Publisher Version)
https://doi.org/10.1021/acs.jpcb.2c01297
Access Rights
open access
CopyRight
This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry B, © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpcb.2c01297.
oaire:version
Accepted Manuscript
Category
学術雑誌論文 Journal Article