Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session F54: Confined Polymer Glasses I: Modeling, Aging, and Local Connectivity
11:15 AM–2:15 PM,
Tuesday, March 5, 2019
BCEC
Room: 254A
Sponsoring
Units:
DPOLY GSOFT GSNP
Chair: Reika Katsumata, University of Massachusetts, Amherst
Abstract: F54.00012 : Novel calculation method for the work of adhesion of polymer-grafted surface
1:51 PM–2:03 PM
Presenter:
Masayuki Uranagase
(Nagoya Institute of Technology)
Authors:
Masayuki Uranagase
(Nagoya Institute of Technology)
Shuji Ogata
(Nagoya Institute of Technology)
We developed the novel method to calculate the work of adhesion using molecular simulation. In this method, we introduced two techniques to perform efficient calculation for complex solid surfaces. First, liquid molecules contacted with the solid surface are separated from it using spherical potentials around atoms grafted to the surface. This enables separation of liquid molecules according to the surface structure. Second, appropriate update scheme of parameters contained in the potential is found to suppress the variation in the free energy gradient, which reduces the error of numerical integration. Using this method, we studied the dependence of hydrophilicity of the gold surface modified by poly(ethylene oxide) on the ratio of poly(ethylene oxide).
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