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Full-Text Articles in Nanoscience and Nanotechnology
Atomistic Simulation Of Energetic And Entropic Elasticity In Short-Chain Polyethylenes, David Keffer, T. C. Ionescu, V. G. Mavrantzas, B. J. Edwards
Atomistic Simulation Of Energetic And Entropic Elasticity In Short-Chain Polyethylenes, David Keffer, T. C. Ionescu, V. G. Mavrantzas, B. J. Edwards
David Keffer
The thermodynamical aspects of polymeric liquids subjected to uniaxial elongational flow are examined using atomistically detailed nonequilibrium Monte Carlo simulations. In particular, attention is paid to the energetic effects, in addition to the entropic ones, which occur under conditions of extreme deformation. Atomistic nonequilibrium Monte Carlo simulations of linear polyethylene systems, ranging in molecular length from C24 to C78 and for temperatures from 300 to 450 K, demonstrate clear contributions of energetic effects to the elasticity of the system. These are manifested in a conformationally dependent heat capacity, which is significant under large deformations. Violations of the hypothesis …
Energetic And Entropic Elasticity Of Nonisothermal Flowing Polymers: Experiment, Theory, And Simulation, David Keffer, T. C. Ionescu, B. J. Edwards, V. G. Mavrantzas
Energetic And Entropic Elasticity Of Nonisothermal Flowing Polymers: Experiment, Theory, And Simulation, David Keffer, T. C. Ionescu, B. J. Edwards, V. G. Mavrantzas
David Keffer
The thermodynamical aspects of polymeric liquids subjected to nonisothermal flow are examined from the complementary perspectives of theory, experiment, and simulation. In particular, attention is paid to the energetic effects, in addition to the entropic ones, that occur under conditions of extreme deformation. Comparisons of experimental measurements of the temperature rise generated under elongational flow at high strain rates with macroscopic finite element simulations offer clear evidence of the persistence and importance of energetic effects under severe deformation. The performance of various forms of the temperature equation are evaluated with regard to experiment, and it is concluded that the standard …