Research on thermal transport properties of ethylene-butene copolymer based on molecular dynamics simulation
The physical model of ethylene-butene copolymer was established with different butene contents and butene block distribution based on molecular dynamics simulation.Results show that an ethylene-butene molecular chain of 60 monomers could be effective to reveal the intrinsic thermal transport properties of polyolefin elastomers with a moderate calculation.It is found that the thermal conductivity of copolymer decreases from 0.278 3 W/(m·K)to 0.172 8 W/(m·K)while the butene content is increased from 20 mol％to 80 mol％.In addition,as the number of butene blocks increases,the copolymer changes from block copolymerization to random copolymerization.Thermal conductivity is demonstrated to be suppressed as the butane block is increased,which is attributed to the transformation of high frequency component towards low frequency component in phonon vibrational density of state.
molecular dynamics simulationpolyolefin elastomerthermal conductivityphonon vibrational density of state
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维普
