Analyses of equilibrium water content and blood compatibility for Poly(2-methoxyethyl acrylate) by molecular dynamics simulation

An Tsung Kuo, Shingo Urata, Ryohei Koguchi, Kyoko Yamamoto, Masaru Tanaka

Research output: Contribution to journalArticle

Abstract

Water structures of hydrated polymers have been suggested to directly influence the biomolecules’ adsorption. We conducted a serial of molecular dynamics simulations to investigate the water structures of hydrated poly(2-methoxyethyl acrylate) (PMEA). According to the calculated IR spectra of water molecules categorized into four binding sites in hydrated PMEA, most of water molecules at water content less than 3 wt% are water molecules interacting with two carbonyl groups, corresponding to experimental observed non-freezing water. In addition, we found two-stage variation of the non-bound water content with increasing the water content. The turnover point can be regarded as the saturation point and be used to estimate the equilibrium water content (EWC). Furthermore, the ratio of bound water content to polymer oxygen content was found to be a possible index for predicting the platelet adhesion of polymers. The findings will be useful for developing new biomaterials containing oxygen moieties in the medical applications.

Original languageEnglish
Pages (from-to)76-84
Number of pages9
Journalpolymer
Volume170
DOIs
Publication statusPublished - Apr 29 2019

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Water content
Molecular dynamics
Blood
Water
Computer simulation
Polymers
Molecules
Oxygen
Biocompatible Materials
Biomolecules
Medical applications
Binding sites
Platelets
Biomaterials
acrylic acid
Adhesion
Binding Sites
Adsorption

All Science Journal Classification (ASJC) codes

  • Organic Chemistry
  • Polymers and Plastics
  • Materials Chemistry

Cite this

Analyses of equilibrium water content and blood compatibility for Poly(2-methoxyethyl acrylate) by molecular dynamics simulation. / Kuo, An Tsung; Urata, Shingo; Koguchi, Ryohei; Yamamoto, Kyoko; Tanaka, Masaru.

In: polymer, Vol. 170, 29.04.2019, p. 76-84.

Research output: Contribution to journalArticle

Kuo, An Tsung ; Urata, Shingo ; Koguchi, Ryohei ; Yamamoto, Kyoko ; Tanaka, Masaru. / Analyses of equilibrium water content and blood compatibility for Poly(2-methoxyethyl acrylate) by molecular dynamics simulation. In: polymer. 2019 ; Vol. 170. pp. 76-84.
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