Molecular dynamics simulation of the effect of CNT-COOH content on the mechanical properties of PUR matrix composites
In order to analyze the effect of functionalized carbon nanotubes content on the properties of polymer-based composite systems,carboxylated carbon nanotubes/polyurethane(PUR/CNT-COOH)composite systems with different contents(5%,10%,15%,20%,25%,and 30%)were modeled by molecular dynamics simulation methods,and the properties such as tensile strength,modulus of elongation(E),shear modulus(B),and bulk modulus(G)of the different composite systems were compared.By analyzing the properties of the PUR/CNT-COOH composite system,such as radial distribution function,hydrogen bonding,hydrogen bonding density,and the number of different kinds of hydrogen bonds,the influence law of the content of CNT-COOH on the properties of the composite system was explored at the microscopic level.The simulation results show the yield strength of PUR/CNT-COOH composite system gradually increases and the tensile property gradually decreases with the gradual increase of CNT-COOH content;the E,B,and G of PUR/CNT-COOH composite system all increase with the increase of CNT-COOH content.The interaction force between the PUR matrix decrease,and the tensile properties of the composite system decrease.With the increase of CNT-COOH content,the interaction is enhanced,leading to easier aggregation and agglomeration phenomenon.The results of the radial distribution function analysis show that the interaction between the filler and the matrix is gradually enhanced with the increas-ing content of CNT-COOH,while the interaction of the matrix itself is obviously weakened.The results of hydrogen bonding analy-sis show that the number of hydrogen bonds between fillers is increasing and the number of hydrogen bonds between substrates is decreasing with the increase of CNT-COOH.
molecular dynamics simulationcarboxylated carbon nanotubepolyurethaneradial distribution functioninterfacial interactionhydrogen bond
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