Fully atomistic molecular dynamics computation of physico-mechanical properties of PB, PS, and SBS

The physical propertiesincluding density, glass transition temperature (Tg), and tensile propertiesof polybutadiene (PB), polystyrene (PS) and poly (styrene-butadiene-styrene: SBS) block copolymer were predicted by using atomistic molecular dynamics (MD) simulation. At 100 K, for PB and SBS under uniaxial tension with strain rate ˙ε = 1010 s−1 and 109 s−1, their stressstrain curves had four features, i.e., elastic, yield, softening, and strain hardening. At 300 K, the tensile curves of the three polymers with strain rates between 108 s−1 and 1010 s−1 exhibited strain hardening following elastic regime. The values of Youngs moduli of the copolymers were independent of strain rate. The plastic modulus of PS was independent of strain rate, but the Youngs moduli of PB and SBS depended on strain rate under the same conditions. After extrapolating the Youngs moduli of PB and SBS at strain rates of 0.011 s−1 by the linearized Eyring-like model, the predicted results by MD simulations were in accordance well with experimental results, which demonstrate that MD results are feasible for design of new materials