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Title: Polymers at Liquid/Vapor Interface

Abstract

Polymers confined to the liquid/vapor interface are studied using molecular dynamics simulations. We show that for polymers which are weakly immiscible with the solvent, the density profile perpendicular to the liquid/vapor interface is strongly asymmetric. On the vapor side of the interface, the density distribution falls off as a Gaussian with a decay length on the order of the bead diameter, whereas on the liquid side, the density profile decays as a simple exponential. This result differs from that of a polymer absorbed from a good solvent with the density profile decaying as a power law. In conclusion, as the surface coverage increases, the average end-to-end distance and chain mobility systematically decreases toward that of the homopolymer melt.

Authors:
 [1];  [1];  [2]; ORCiD logo [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. Univ. of North Carolina, Chapel Hill, NC (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1482733
Report Number(s):
SAND-2018-12229J
Journal ID: ISSN 2161-1653; 669140
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Accepted Manuscript
Journal Name:
ACS Macro Letters
Additional Journal Information:
Journal Volume: 6; Journal Issue: 11; Journal ID: ISSN 2161-1653
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Peters, Brandon L., Pike, Darin Q., Rubinstein, Michael, and Grest, Gary S. Polymers at Liquid/Vapor Interface. United States: N. p., 2017. Web. doi:10.1021/acsmacrolett.7b00466.
Peters, Brandon L., Pike, Darin Q., Rubinstein, Michael, & Grest, Gary S. Polymers at Liquid/Vapor Interface. United States. doi:https://doi.org/10.1021/acsmacrolett.7b00466
Peters, Brandon L., Pike, Darin Q., Rubinstein, Michael, and Grest, Gary S. Wed . "Polymers at Liquid/Vapor Interface". United States. doi:https://doi.org/10.1021/acsmacrolett.7b00466. https://www.osti.gov/servlets/purl/1482733.
@article{osti_1482733,
title = {Polymers at Liquid/Vapor Interface},
author = {Peters, Brandon L. and Pike, Darin Q. and Rubinstein, Michael and Grest, Gary S.},
abstractNote = {Polymers confined to the liquid/vapor interface are studied using molecular dynamics simulations. We show that for polymers which are weakly immiscible with the solvent, the density profile perpendicular to the liquid/vapor interface is strongly asymmetric. On the vapor side of the interface, the density distribution falls off as a Gaussian with a decay length on the order of the bead diameter, whereas on the liquid side, the density profile decays as a simple exponential. This result differs from that of a polymer absorbed from a good solvent with the density profile decaying as a power law. In conclusion, as the surface coverage increases, the average end-to-end distance and chain mobility systematically decreases toward that of the homopolymer melt.},
doi = {10.1021/acsmacrolett.7b00466},
journal = {ACS Macro Letters},
number = 11,
volume = 6,
place = {United States},
year = {2017},
month = {10}
}

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Works referencing / citing this record:

Networked Nanogels from Self-Assembly of End-Functionalized Polymers at the Vapor/Liquid Interface: Molecular Dynamics Simulations
journal, December 2018

  • Xiang, Wenjun; Zhu, Zhaoju; Zhou, Lvshan
  • Macromolecular Theory and Simulations, Vol. 28, Issue 2
  • DOI: 10.1002/mats.201800052

A simulation study on the glass transition behavior and relevant segmental dynamics in free-standing polymer nanocomposite films
journal, January 2019

  • Li, Shu-Jia; Qian, Hu-Jun; Lu, Zhong-Yuan
  • Soft Matter, Vol. 15, Issue 22
  • DOI: 10.1039/c9sm00267g