Proceedings of the 2017 2nd International Conference on Materials Science, Machinery and Energy Engineering (MSMEE 2017)

Surface Effect on Mechanical Properties and Atomic Mobility of Ultrathin Polystyrene Films using Molecular Dynamics Simulations

Authors
Fan Yang, Zheng Zhong
Corresponding Author
Fan Yang
Available Online May 2017.
DOI
10.2991/msmee-17.2017.272How to use a DOI?
Keywords
Surface effect, Polystyrene film, Molecular dynamics, Mechanical properties
Abstract

Thin polystyrene film has shown anomalous properties such as reduced glass transition temperature when the thickness is below 100 nm. However, few attentions have been paid to its mechanical properties, which are important in understanding the stability and reliability of polymer nano-structures. In this work, we aim at elucidating the size dependent mechanical properties of ultrathin polystyrene films using molecular dynamics (MD) simulations. Coarse grained MD samples of free-standing PS films with different thicknesses were generated using the augmented phantom chain growth method. Active deformations were applied by moving two repulsive walls to determine the size dependent mechanical properties of the films. The distribution of local atomic mobility was investigated through partitioning the films into equidistant bins along thickness and calculating the mean square displacement for each bin. The results indicate the existence of a softened surface layer with reduced modulus and enhanced local atom mobility compared to the bulk state. It shows the deformation has an enhancing effect on the local atom mobility, especially along the thickness direction. This work can provide insights into the size dependent mechanical properties of ultrathin polymer films.

Copyright
© 2017, the Authors. Published by Atlantis Press.
Open Access
This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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Volume Title
Proceedings of the 2017 2nd International Conference on Materials Science, Machinery and Energy Engineering (MSMEE 2017)
Series
Advances in Engineering Research
Publication Date
May 2017
ISBN
978-94-6252-346-3
ISSN
2352-5401
DOI
10.2991/msmee-17.2017.272How to use a DOI?
Copyright
© 2017, the Authors. Published by Atlantis Press.
Open Access
This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

Cite this article

TY  - CONF
AU  - Fan Yang
AU  - Zheng Zhong
PY  - 2017/05
DA  - 2017/05
TI  - Surface Effect on Mechanical Properties and Atomic Mobility of Ultrathin Polystyrene Films using Molecular Dynamics Simulations
BT  - Proceedings of the 2017 2nd International Conference on Materials Science, Machinery and Energy Engineering (MSMEE 2017)
PB  - Atlantis Press
SP  - 1508
EP  - 1513
SN  - 2352-5401
UR  - https://doi.org/10.2991/msmee-17.2017.272
DO  - 10.2991/msmee-17.2017.272
ID  - Yang2017/05
ER  -