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dc.contributor.authorLiu, Hongyi
dc.contributor.authorLi, Yan
dc.contributor.authorKrause, Wendy E.
dc.contributor.authorRojas, Orlando J.
dc.contributor.authorPasquinelli, Melissa A.
dc.date.accessioned2016-02-28T07:59:43Z
dc.date.available2016-02-28T07:59:43Z
dc.date.issued2012-01-31
dc.identifier.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.
dc.identifier.issn1520-6106
dc.identifier.issn1520-5207
dc.identifier.pmid22292494
dc.identifier.doi10.1021/jp209024r
dc.identifier.urihttp://hdl.handle.net/10754/600237
dc.description.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.
dc.description.sponsorshipWe 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.
dc.publisherAmerican Chemical Society (ACS)
dc.titleThe Soft-Confined Method for Creating Molecular Models of Amorphous Polymer Surfaces
dc.typeArticle
dc.identifier.journalThe Journal of Physical Chemistry B
dc.contributor.institutionFiber and Polymer Science Program, Department of Textile Engineering, Chemistry, and Science, North Carolina State University, Raleigh, NC 27695, United States
dc.contributor.institutionDepartment of Forest Biomaterials, North Carolina State University, Raleigh, NC 27695, United States
dc.contributor.institutionDepartment of Forest Products Technology, School of Chemical Technology, Aalto University, P.O. Box 16300, FI-00076 Aalto, Finland
dc.contributor.institutionDepartment of Earth and Atmospheric Science, Cornell University, Ithaca, NY 14853, United States
kaust.personLi, Yan
kaust.grant.fundedcenterKAUST-Cornell Center for Energy and Sustainability
dc.date.published-online2012-01-31
dc.date.published-print2012-02-09


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