Skip to main content

Research Repository

Advanced Search

Oligomer/polymer blend phase diagram and surface concentration profiles for squalane/polybutadiene: experimental measurements and predictions from SAFT-g Mie and molecular dynamics simulations

Tasche, Jos; Sabattie, Elise F.D.; Thompson, Richard L.; Campana, Mario; Wilson, Mark R.

Oligomer/polymer blend phase diagram and surface concentration profiles for squalane/polybutadiene: experimental measurements and predictions from SAFT-g Mie and molecular dynamics simulations Thumbnail


Authors

Jos Tasche

Elise F.D. Sabattie

Mario Campana



Abstract

The compatibility and surface behavior of squalane–polybutadiene mixtures are studied by experimental cloud point and neutron reflectivity measurements, statistical associating fluid theory (SAFT), and molecular dynamics (MD) simulations. A SAFT-γ Mie model is shown to be successful in capturing the cloud point curves of squalane–polybutadiene and squalane–cis-polybutadiene binary mixtures, and the same SAFT-γ Mie model is used to develop a thermodynamically consistent top-down coarse-grained force field to describe squalane–polybutadiene. Coarse-grained molecular dynamics simulations are performed to study surface behavior for different concentrations of squalane, with the system exhibiting surface enrichment and a wetting transition. Simulated surface profiles are compared with those obtained by fitting to neutron reflectivity data obtained from thin films composed of deuterated squalane (d-sq)–polybutadiene. The presented top-down parametrization methodology is a fast and thermodynamically reliable approach for predicting properties of oligomer–polymer mixtures, which can be challenging for either theory or MD simulations alone.

Journal Article Type Article
Acceptance Date Mar 26, 2020
Publication Date Apr 14, 2020
Deposit Date Mar 26, 2020
Publicly Available Date Apr 29, 2020
Journal Macromolecules
Print ISSN 0024-9297
Electronic ISSN 1520-5835
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 53
Issue 7
Pages 2309-2309
DOI https://doi.org/10.1021/acs.macromol.9b02155
Public URL https://durham-repository.worktribe.com/output/1274434

Files

Published Journal Article (3.2 Mb)
PDF

Publisher Licence URL
http://creativecommons.org/licenses/by/4.0/

Copyright Statement
This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.






You might also like



Downloadable Citations