Quantitatively predicting the mechanical behavior of elastomers via fully atomistic molecular dynamics simulation

Employing computer simulation to accurately and quantitatively predict the mechanical properties of polymeric materials is a long-standing challenge. Herein, we consider two methods simulate based on fully atomistic model crosslinked styrene-butadiene rubber (SBR) network via molecular dynamics simulation. In first method (stepwise deformation relaxation), by keeping tensile velocity constant regulating time that each period takes, sufficient relaxation occurs in consecutive deformation, which enables followed corresponding period. The engineering stress-strain curve finally obtained this stepwise exhibits similar features elastomers compared with experimental results. second divides whole process into several discontinuous parts. Sufficient also independent SBR systems at specific strain relaxed stress plateau indicated represent system after allowing relax. Compared traditional uniaxial (continuous rate) adopt, could characterize behavior improve computational capability level large-scale system. excessively large values method, elastic modulus, modulus 100 %, 300 % 500 full are calculated as 38.5 MPa, 12.0 25.1 MPa 83.1 respectively, more realistic merely exceeds around one order magnitude than These believed serve good basis for further simulating predicting elastomers.