Molecular Dynamics Simulation on Self-Assembly of Nano-porous Structure of Polymer Cross-linked Silica Aerogels

Y. B. Chen, G. L. Zhang, H. Y. Wu, G. Q. Qin

2018

Abstract

The atomic structural model and mechanical properties of polymer cross-linked silica aerogels were simulated and calculated based on the molecular dynamics principles. The self-assembly process of network structure was studied, the solid skeleton of polymer cross-linked aerogels with different density were compared and analyzed, and the stress-strain relationships curves were figured out through application of strains on the cells. The self-assembly process shows that the polymer chains form a coating layer on the surface of the silica nanoparticles. The structural analysis indicates that all systems are amorphous structure and the solid skeleton is gradually thickened with increasing density. Elastic modulus rise from 85.39 to 213.94 MPa when densities increase from 0.236 to 0.521 g/cm3.

Paper Citation

in Harvard Style

Chen Y., Zhang G., Wu H. and Qin G. (2018). Molecular Dynamics Simulation on Self-Assembly of Nano-porous Structure of Polymer Cross-linked Silica Aerogels.In Proceedings of the International Workshop on Materials, Chemistry and Engineering - Volume 1: IWMCE, ISBN 978-989-758-346-9, pages 284-290. DOI: 10.5220/0007437602840290

in Bibtex Style

@conference{iwmce18,
author={Y. B. Chen and G. L. Zhang and H. Y. Wu and G. Q. Qin},
title={Molecular Dynamics Simulation on Self-Assembly of Nano-porous Structure of Polymer Cross-linked Silica Aerogels},
booktitle={Proceedings of the International Workshop on Materials, Chemistry and Engineering - Volume 1: IWMCE,},
year={2018},
pages={284-290},
publisher={SciTePress},
organization={INSTICC},
doi={10.5220/0007437602840290},
isbn={978-989-758-346-9},
}

in EndNote Style

TY - CONF

JO - Proceedings of the International Workshop on Materials, Chemistry and Engineering - Volume 1: IWMCE,
TI - Molecular Dynamics Simulation on Self-Assembly of Nano-porous Structure of Polymer Cross-linked Silica Aerogels
SN - 978-989-758-346-9
AU - Chen Y.
AU - Zhang G.
AU - Wu H.
AU - Qin G.
PY - 2018
SP - 284
EP - 290
DO - 10.5220/0007437602840290