Comparison of COMPASS and PCFF in Calculating Mechanical Behaviors of Aramid Fiber by Means of Molecular Dynamics

Abstract

In order to compare COMPASS and PCFF in calculating the micro mechanical behaviors of aramid fiber, the molecular dynamic method was employed to establish the COMPASS-based and PCFF-based PMLA models in Materials Studio (MS) software. There were 10 models in each force field, all of which underwent structural optimization and relaxation processing. After every model reached the state of energy minimization, the molecular dynamics simulation was carried out. The simulation results demonstrate that compared to PCFF, COMPASS is less erroneous, more reliable and with more uniform results in calculating the mechanical behaviors of aramid fiber by means of molecular dynamics.

Molecular dynamics simulation of polypropylene: diffusion and sorption of H2O, H2O2, H2, O2 and determination of the glass transition temperature

“…These force fields are recommended for studies of soft materials like polymers or carbon-based systems [37][38][39]. In a direct comparison of COMPASS and PCFF, several authors report that COM-PASS provides a better agreement with experimental results [40], is less erroneous, more reliable, delivers more uniform results [41], determines the steady-state density closer to the correct density and delivers smaller volatility in the calculation of mechanical properties [42].…”

Properties of Aramid Fibers And Their Composites Based on Atomic/Molecular Scale Simulation Technology: A Review

“…In order to compare COMPASS and PCFF in calculating the micromechanical behavior of aramid fibers, Wang Q [22]et al established a PMLA model based on COMPASS and PCFF in Materials Studio software using the molecular dynamics method each force field has 10 models, all of which are structurally optimized and relaxed. Molecular dynamics simulations were performed after each model to reach an energy-minimized state.…”