TY - JOUR
T1 - The Soft-Confined Method for Creating Molecular Models of Amorphous Polymer Surfaces
AU - Liu, Hongyi
AU - Li, Yan
AU - Krause, Wendy E.
AU - Rojas, Orlando J.
AU - Pasquinelli, Melissa A.
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: We 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.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.
PY - 2012/1/31
Y1 - 2012/1/31
N2 - The 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.
AB - The 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.
UR - http://hdl.handle.net/10754/600237
UR - https://pubs.acs.org/doi/10.1021/jp209024r
UR - http://www.scopus.com/inward/record.url?scp=84863136276&partnerID=8YFLogxK
U2 - 10.1021/jp209024r
DO - 10.1021/jp209024r
M3 - Article
C2 - 22292494
SN - 1520-6106
VL - 116
SP - 1570
EP - 1578
JO - The Journal of Physical Chemistry B
JF - The Journal of Physical Chemistry B
IS - 5
ER -