Molecular dynamics simulation for the quantitative prediction of experimental tensile strength of a polymer material

Autor: Jun Koyanagi, Naohiro Takase, Kazuki Mori, Takenobu Sakai
Jazyk: angličtina
Rok vydání: 2020
Předmět:
Zdroj: Composites Part C: Open Access, Vol 2, Iss , Pp 100041- (2020)
Druh dokumentu: article
ISSN: 2666-6820
DOI: 10.1016/j.jcomc.2020.100041
Popis: This paper presents a quantitative method for predicting the experimental value of the tensile strength of a polymer material by using molecular dynamics (MD) simulation. Because the tensile strength obtained by MD simulation is almost always higher than the experimental value, a solution is suggested in the present study. Several simulations varying simulation volumes (i.e., number of molecules) and tensile loading speeds (i.e., strain rate) were implemented; the results confirmed that the tensile strength decreases with increasing simulation volume and decreasing strain rate. Firstly, strength as a function of the simulation volume was determined based on Weibull statistics and then the relationship was extrapolated to a much higher number of molecules, which was equivalent to a real specimen. Secondly, the relationship between the tensile strength and strain rate was determined and it was extrapolated to match the strain rate in actual experiments. Consequently, a predicted strength was close to the experimental result.
Databáze: Directory of Open Access Journals