Molecular modeling studies of structural properties of polyvinyl alcohol: a comparative study using INTERFACE force field

Polyvinyl alcohol (PVA) is a material with a variety of applications in separation, biotechnology, and biomedicine. Using combined Monte Carlo and molecular dynamics techniques, we present an extensive comparative study of second- and third-generation force fields Universal, COMPASS, COMPASS II, PCF...

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Bibliographic Details
Published in:Journal of molecular modeling 2017-11, Vol.23 (11), p.305-9, Article 305
Main Authors: Radosinski, Lukasz, Labus, Karolina
Format: Article
Language:English
Subjects:
Characterization and Evaluation of Materials
Chemistry
Chemistry and Materials Science
Comparative studies
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Computer simulation
Hydrogels
Mechanical properties
Molecular dynamics
Molecular Medicine
Polyvinyl alcohol
Review
Theoretical and Computational Chemistry
Thermal expansion
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Summary:Polyvinyl alcohol (PVA) is a material with a variety of applications in separation, biotechnology, and biomedicine. Using combined Monte Carlo and molecular dynamics techniques, we present an extensive comparative study of second- and third-generation force fields Universal, COMPASS, COMPASS II, PCFF, and the newly developed INTERFACE, as applied to this system. In particular, we show that an INTERFACE force field provides a possibility of composing a reliable atomistic model to reproduce density change of PVA matrix in a narrow temperature range (298–348 K) and calculate a thermal expansion coefficient with reasonable accuracy. Thus, the INTERFACE force field may be used to predict mechanical properties of the PVA system, being a scaffold for hydrogels, with much greater accuracy than latter approaches. Graphical abstract Molecular Dynamics and Monte Carlo studies indicate that it is possible to predict properties of the PVA in narrow temperature range by using the INTERFACE force field
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-017-3472-z