Molecular Dynamics Simulation in Compatibility and Mechanical Properties of Chloroprene Rubber/Polyurethane Blends

Abstract Five simulation models of chloroprene rubber (CR)/polyurethane (PU) with different composition ratios (9/1, 8/2, 7/3, 6/4, 5/5) are constructed and simulated using molecular dynamics (MD) simulation. The effects PU content on blend compatibility mechanical properties investigated solubility parameters, the Flory–Huggins interaction parameter, binding energy, glass transition temperature, radial distribution function. objectives this study to develop a computational model based MD techniques investigate CR/PU blends. results parameter indicated that has good miscibility CR. analysis function show blends mass 9/1, 7/3 have compatibility. Moreover, analyses pair correlation function, reveal reasons for variation in systems. Additionally, correctness calculation verified by experimental tests analyses.