Dataset for Origin of Heating-Induced Softening and Enthalpic Reinforcement in Elastomeric Nanocomposites - Figure 3 - Young's modulus, bulk modulus, and Poisson's ratio versus temperature with validation of Poisson's-ratio-mismatch theory

(a) Young's modulus E versus temperature T in LJ units for model neat elastomers and filled elastomers at 150 parts per hundred rubber (PHR) loading or 0.415 filler volume fraction calculated using finite difference of extensional stress between strains of 4.5% and 5.5%. The solid green curve is the prediction of the composite modulus temperature dependence from Equation (5), with f =1.19. The solid blue curve is the prediction of the neat modulus temperature dependence from classical theory of rubber elasticity (i.e., proportionality to temperature) (b) Bulk modulus Ke versus T in LJ units for a model neat elastomer at zero pressure. Ke is computed via the fluctuation-dissipation relation as T〈V〉/〈δV2〉, where V is the volume, 〈V〉 is the NPT ensemble average of the volume, and 〈δV2〉 is the NPT ensemble variance of the volume. The solid curve is a fit to the Tait equation (Equation (2)). (c) Poisson’s ratio ν versus T computed by finite difference of extensional strain to normal strain between 4.5% and 5.5% extensional strain. d) Ec from panel a) versus theoretical prediction from Equation (1). Error bars reflect standard errors of the mean over 100 (a), 5 (b), and 100 (c) independent replicates. Dataset for Kawak, Bhapkar, Simmons. Origin of Heating-Induced Softening and Enthalpic Reinforcement in Elastomeric Nanocomposites. ACS Macro Letters 2025, 14, 12, 1867–1873 DOI:10.1021/acsmacrolett.5c00442