Molecular Dynamics simulations of the interactions of organic polymers and inorganic clays
Title: Molecular Dynamics simulations of the interactions of organic polymers and inorganic clays
DNr: SNIC 2014/1-315
Project Type: SNIC Medium Compute
Principal Investigator: Lars Berglund <blund@kth.se>
Affiliation: Kungliga Tekniska högskolan
Duration: 2014-10-31 – 2015-05-01
Classification: 10403 10399 20502
Keywords:

Abstract

The interactions between organic polymers such as xyloglucan (XG) and poly vinyl alcohol (PVA) and inorganic clays, such as montmorillonite, is interesting from a materials perspective since it is found that these combined can form composite materials with excellent mechanical and barrier properties, which to a great extent are preserved in conditions of high relative humidity. This means that the polymer/clay interactions remain strong even when there is water present, which is remarkable considering that both XG and PVA are considered hydrophilic and water soluble. We propose to use molecular dynamics (MD) simulations to study the nature of these interactions on a molecular level. We will use steered MD to calculate potentials of mean force (PMF) for reversibly removing oligomers from a model clay surface, as function of different parameters, such as temperature, salt concentration, and the influence of modifying polymer side groups. The simulations will be complimented with experimental efforts, such as adsoption measurements, and atomic force microscopy. The first part of this project has been published, with computational resources provided by SNIC (Lindgren, PDC) [J. Mater. Chem. A, 2014, 2, 9541].