Hybrid Particle-Field Molecular Dynamics Simulation of Polymer Nanocomposites
Self assembly processes of Carbon Nanotubes (CNTs),dispersed in different polymer phases,have been investigated using hybrid particle-field molecular dynamics (MD-SCF).This efficientcomputational technique allowed the simulation of large scale systems (up to ～1,500,000 particles).Aggregation of flexible rod-like particles included in different matrices made of a bead springchains,has been modeled on millisecond scale.The equilibrium morphologies obtained for longerCNTs are in good agreement with the one proposed by several experimental studies hypothesizing atwo level ”multiscale” organization of CNTs assemblies.Electrical properties of the assembledstructures have been calculated from CNTs configurations obtained from MD-SCF using a resistornetwork approach.The calculated conductivities behaviours for longer CNTs are in agreement withpower laws obtained by numerous experiments.
Ying ZHAO Giuseppe MILANO Bin DONG
School of Physics and Materials Engineering,Dalian Nationalities University Dipartimento di Chimica e Biologia and NANOMATES,Research Centre for NANOMAterials and nanoTEchnolog
国内会议
长春
英文
1-2
2017-06-24（万方平台首次上网日期，不代表论文的发表时间）