Molecular dynamics simulations of phenolic resin: Construction of atomistic models

摘要: Abstract Algorithms to generate atomistic models of cross-linked phenolic resins suitable for molecular dynamics simulations were investigated. The influence five parameters (initial volume uncross-linked material, cross-linking approach, relaxation time, equilibration temperature) on generating structures was studied quantitatively using a full factorial sensitivity analysis. found be dependent the degree cross linking (D). For low cross-linking, only temperature has significant impact final energetics and densities. However, higher (D > 70%), temperature, initial approach shown structures. Iterative, rather than single step, methods produce better material identified as having most fully systems. By optimizing all parameters, highly samples with consistent densities could generated. To validate models, thermo-mechanical properties characterized function density cross-linking. Good agreement experimental values obtained such glass transition coefficient thermal expansion (CTE), elastic moduli, conductivity.