Numerical simulations of rubber networks at moderate to high tensile strains using a purely enthalpic force extension curve for individual chains

Hanson, David Edward

doi:10.1063/1.3270166

Numerical simulations of rubber networks at moderate to high tensile strains using a purely enthalpic force extension curve for individual chains

Journal Article · Thu Jan 01 04:00:00 EST 2009 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3270166· OSTI ID:970961

Hanson, David Edward ^[1]

Los Alamos National Laboratory

We report the results of numerical simulations of random, three-dimensional, periodic, tetrafunctional networks in response to a volume-preserving tensile strain. For the intranode force, we use a polynomial fit to a purely enthalpic ab initio force extension curve for extended polyisoprene. The simulation includes a relaxation procedure to minimize the node forces and enforces chain rupture when the extension of a network chain reaches the ab initio rupture strain. For the reasonable assumption that the distribution of network chain lengths is Gaussian, we find that the calculated snap-back velocity, temperature increase due to chain ruptures and predicted tensile stress versus strain curve are consistent with experimental data in the moderate to high extension regime. Our results show that a perfect tetrafunctional polyisoprene network is extremely robust, capable of supporting tensile stresses at least a factor of 10 greater than what is observed experimentally.

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Research Organization:: Los Alamos National Laboratory (LANL)

Sponsoring Organization:: DOE

DOE Contract Number:: AC52-06NA25396

OSTI ID:: 970961

Report Number(s):: LA-UR-09-06021; LA-UR-09-6021

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 22 Vol. 131; ISSN JCPSA6; ISSN 0021-9606

Country of Publication:: United States

Language:: English

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Related Subjects

36 MATERIALS SCIENCE
CHAINS
DISTRIBUTION
POLYISOPRENE
POLYNOMIALS
RELAXATION
RUBBERS
RUPTURES
SIMULATION
STRAINS
STRESSES
VELOCITY

Numerical simulations of rubber networks at moderate to high tensile strains using a purely enthalpic force extension curve for individual chains

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