A molecular dynamics simulation of the glass transition temperature and volumetric thermal expansion coefficient of thermoset polymer based epoxy nanocomposite reinforced by CNT: A statistical study

Majid Hadipeykani, Farshid Aghadavoudi and Davood Toghraie

Physica A: Statistical Mechanics and its Applications, 2020, vol. 546, issue C

Abstract: A molecular dynamics simulation study is performed to predict the glass transition temperature ( Tg) and the volumetric coefficient of thermal expansion (CTE) of thermoset polymer based nanocomposite reinforced by carbon nanotube (CNT). An atomistic model of cross-linked Diglycidyl ether bisphenol A (DGEBA) epoxy and Diethylenetriamine (DETA) was built as a matrix by employingCondensed-phase optimized molecular potentials for atomistic simulation (COMPASS27) force field. Different molecular models were constructed with various types of CNT embedded in epoxy simulation boxes. Tg was determined based on density variation with temperature. Furthermore, a new method is proposed to compute the CTE based on density variation with temperature. The effects of CNT diameter, volume fraction and chirality on Tg and CTE of nanocomposites were investigated using molecular dynamics simulation. For all cases, studied and CTE were less than pure epoxy (between 3.77% to 10.05% for Tg and respectively 14.24% to 32.23% and 23.82% to 41.65% for CTE below and above of Tg ). Increasing the CNT diameter in nanocomposite increases Tg and CTE (5.0% for Tg and 20.0% for CTE when the diameter of CNT changed 7.8A0 to 15.6A0). On the other hand increasing volume fraction of CNT in the nanocomposite decreases Tg and CTE (2.7% for Tg and 13.8% for CTE when the volume fraction of CNT in the nanocomposites changed 3.36% to 5.23%). Chirality studies under constant weight fraction of nanocomposites show that applying armchair CNT instead of zigzag CNT, decreases Tg and increases CTE (2.1% for Tg and 5.8% for CTE)

Keywords: CNT; Polymer nanocomposites; Glass transition temperature; Thermal expansion; Molecular dynamics (search for similar items in EconPapers)
Date: 2020
References: View references in EconPapers View complete reference list from CitEc
Citations: View citations in EconPapers (1)

Downloads: (external link)
http://www.sciencedirect.com/science/article/pii/S0378437119322113
Full text for ScienceDirect subscribers only. Journal offers the option of making the article available online on Science direct for a fee of $3,000

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:546:y:2020:i:c:s0378437119322113

DOI: 10.1016/j.physa.2019.123995

Access Statistics for this article

Physica A: Statistical Mechanics and its Applications is currently edited by K. A. Dawson, J. O. Indekeu, H.E. Stanley and C. Tsallis

More articles in Physica A: Statistical Mechanics and its Applications from Elsevier
Bibliographic data for series maintained by Catherine Liu ().