Molecular Dynamics Simulation of the Mechanical Properties of NR/TPI

Abstract:

Article Preview

This paper addresses the potential of molecular dynamics simulation for structure–property correlations in rubber. This is an important topic within a multi-scale framework to rubber blends. For that purpose, the Mechanical Properties of NR(Natural rubber)/TPI(Gutta percha) are studied by Molecular dynamics simulation method. The result indicates that the NR/TPI’s properties have been improved significantly. Compared to the pure TPI, the rubber blends’ Modulus and rigidity decrease while flexibility and strength are enhanced. Based on these, the pair correlation functions are discussed, the best simulation technique identified in this study reveal the nature of interactions between the components of the blends.

Info:

Periodical:

Advanced Materials Research (Volumes 560-561)

Edited by:

Yue Li

Pages:

1114-1118

Citation:

H. Jiang et al., "Molecular Dynamics Simulation of the Mechanical Properties of NR/TPI", Advanced Materials Research, Vols. 560-561, pp. 1114-1118, 2012

Online since:

August 2012

Export:

Price:

$38.00

[1] Yi He, Yung Chang, etal. Origin of repulsive force and structure/dynamics of interfacial water in OEGprotein interactions: a molecular simulation study[J] Phys Chem 2008, 10(36): 5539~5544.

DOI: https://doi.org/10.1039/b807129b

[2] Tuan A. Hoa, etal. Interfacial water on crystalline silica: a comparative molecular dynamics simulation study[J]. molecular simulation. 2011, 37(3) : 172~195.

[3] Zheng-Wei Dai, Jun Ling, etal. Molecular simulation on the interactions of water with polypropylene surfaces[J]. Journal of Chemical Physics. 2011, 115(21): 10702~10708.

[4] Charles H. Davis, Max L. etal. Interaction between amyloid-β (1–42) peptide and phospholipid bilayers: A molecular dynamics study[J]. Biophysical Journal. 2009, 96(3, 4): 785~797.

DOI: https://doi.org/10.1016/j.bpj.2008.09.053

[5] Andersen, H. C. Molecular dynamics simulations at constant pressure and/or temperature. Chem. Phys., 1980, 72(4): 2384~2393.

[6] Parrinello. M, Rahman. A . Polymorphic transitions in single crystals: A new molecular dynamics method. J App Phys, 1981, 52(12): 7182~7190.

[7] Xia Lu. Molecular dynamics simulations structure and properties of high-energy material. Suzhou University,2008: 11~14.

[8] Xu, Z. L. Elasticity Mechanics. Higher Education Press, Beijing, 1990: 328~376.

Fetching data from Crossref.
This may take some time to load.