The Soft-Confined Method for Creating Molecular Models of Amorphous Polymer Surfaces
Permanent link to this recordhttp://hdl.handle.net/10754/600237
MetadataShow full item record
AbstractThe goal of this work was to use molecular dynamics (MD) simulations to build amorphous surface layers of polypropylene (PP) and cellulose and to inspect their physical and interfacial properties. A new method to produce molecular models for these surfaces was developed, which involved the use of a "soft" confining layer comprised of a xenon crystal. This method compacts the polymers into a density distribution and a degree of molecular surface roughness that corresponds well to experimental values. In addition, calculated properties such as density, cohesive energy density, coefficient of thermal expansion, and the surface energy agree with experimental values and thus validate the use of soft confining layers. The method can be applied to polymers with a linear backbone such as PP as well as those whose backbones contain rings, such as cellulose. The developed PP and cellulose surfaces were characterized by their interactions with water. It was found that a water nanodroplet spreads on the amorphous cellulose surfaces, but there was no significant change in the dimension of the droplet on the PP surface; the resulting MD water contact angles on PP and amorphous cellulose surfaces were determined to be 106 and 33°, respectively. © 2012 American Chemical Society.
CitationLiu H, Li Y, Krause WE, Rojas OJ, Pasquinelli MA (2012) The Soft-Confined Method for Creating Molecular Models of Amorphous Polymer Surfaces. J Phys Chem B 116: 1570–1578. Available: http://dx.doi.org/10.1021/jp209024r.
SponsorsWe acknowledge support of the National Textile Center under Grant No. C05-NS09. We also thank Dr. Juan P. Hinestroza at Cornell University for useful discussions.
PublisherAmerican Chemical Society (ACS)
CollectionsPublications Acknowledging KAUST Support
- Mechanistic aspects of blood-contacting properties of polypropylene surfaces--from the viewpoint of macromolecular entanglement and hydrophobic interaction via water molecules.
- Authors: Kawamoto N, Mori H, Yui N, Terano M
- Issue date: 1998
- Molecular dynamics simulations of water droplets on polymer surfaces.
- Authors: Hirvi JT, Pakkanen TA
- Issue date: 2006 Oct 14
- Experimental and computational study of the effect of alcohols on the solution and adsorption properties of a nonionic symmetric triblock copolymer.
- Authors: Liu X, He F, Salas C, Pasquinelli MA, Genzer J, Rojas OJ
- Issue date: 2012 Feb 2
- Nanoscale cellulose films with different crystallinities and mesostructures--their surface properties and interaction with water.
- Authors: Aulin C, Ahola S, Josefsson P, Nishino T, Hirose Y, Osterberg M, Wågberg L
- Issue date: 2009 Jul 7
- Cellulose microfibrils grafted with PBA via surface-initiated atom transfer radical polymerization for biocomposite reinforcement.
- Authors: Li S, Xiao M, Zheng A, Xiao H
- Issue date: 2011 Sep 12