Characterizing the structure and properties of dry and wet polyethylene glycol using multi-scale simulations.

Simulation results for polyethylene glycol by employing a multi-scale approach combining mesoscopic and atomistic scales to characterize its structural, material and thermal properties in dry and wet environments are reported. After a meso-structure is created, DPD simulations with explicit hydrogen bond attraction are run for a molecular understanding of PEG oligomers. The meso-structure is analysed by the end-to-end distance and radius of gyration values, where we notice that water has an effect that makes the chains more flexible compared to the dry material, i.

Hydrogen bonding in DPD: application to low molecular weight alcohol-water mixtures.

In this work we propose a computational approach to mimic hydrogen bonding in a widely used coarse-grained simulation method known as dissipative particle dynamics (DPD). The conventional DPD potential is modified by adding a Morse potential term to represent hydrogen bonding attraction. Morse potential parameters are calculated by a mapping of energetic and structural properties to those of atomistic scale simulations.

Hierarchical multi-scale simulations of adhesion at polymer-metal interfaces: dry and wet conditions.

We performed hierarchical multi-scale simulations to study the adhesion properties of various epoxy-aluminium interfaces in the absence and presence of water. The epoxies studied differ from each other in their hexagonal ring structures where one contains aromatic and the other aliphatic rings. As aluminium is unavoidably covered with alumina, a cross-linked epoxy structure near an alumina substrate is created and relaxed by performing coarse-grained simulations.

Surfactant formation efficiency of fluorocarbon-hydrocarbon oligomers in supercritical CO2.

We use dissipative particle dynamics simulations to explore the phase behavior and solution properties of ABCBA type model surfactants in near-supercritical CO(2) environment. We present design guidelines for functional surfactants with tunable properties. The block co-oligomers used in this study are made up of a CO(2)-phobic block having ethyl propionate and nine different types of ethylene monomers, flanked on either side by eight repeat units of fluorinated CO(2)-philic blocks.