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Molecular modeling using Molecular Dynamics and Coarse-grained models of hydrogel structural and transport properties

Computer simulation in the chemical technology and engineering
Proceedings of the 2nd International Scientific Conference «Chemical Technology and Engineering»: June 24–28, 2019, Lviv: Lviv Polytechnic National University, 2018, pp. 49–50

DOI: https://doi.org/10.23939/cte2019.01.049

Authors

First and Last Name Academic degree E-mail Affiliation
Łukasz Radosiński Ph.D. lukasz.radosinski [at] pwr.edu.pl Wrocław University of Science and Technology
Wroclaw, Poland
Roman Havryliv Ph.D. havrilivroman [at] gmail.com Lviv Polytechnic National University
Lviv, Ukraine
Piotr Żemojtel Ph.D. czekodzemi [at] gmail.com Wrocław University of Science and Technology
Wroclaw, Poland
Karolina Labus Ph.D. karolina.labus [at] pwr.du.pl Wrocław University of Science and Technology
Wrocław, Poland

I and my co-authors (if any) authorize the use of the Paper in accordance with the Creative Commons CC BY license

First published on this website: 15.04.2019 - 14:26
Abstract

Natural hydrogels are a specific group of functional materials, that are gaining more and more applicability in various fields. The most important ones include: medicine, tissue engineering, pharmacy, diagnostics, food industry, cosmetics as well as gardening and agriculture. In the study we show state-of-the-art molecular dynamics calculations of gelatine matrices and present methodology of relating the chemical comoposition of such structures with swelling, transport and mechanical properties.

Keywords
hydrogelgelatinmolecular dynamicssolubilitydiffusionYoung moduli
References

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[2] J.S. Bermejo, C.M. Ugarte, “Influence of cross‐linking density on the glass transition and structure of chemically cross‐linked PVA: A molecular dynamics study,” Macromolecular Theory and Simulations, vol. 18, no. 6, August, pp. 37-327, 2015.

First published Full Text (15.04.2019 - 14:26)
Official paper