Molecular Dynamics Simulations of Thermal Properties of Polymer Composites Enhanced by Cross-Linked Graphene Sheets

Li, Yunlong1,2; Wang, Shijie1; Wang, Quan2

2018-12

10.1007/s10338-018-0033-7

ACTA MECHANICA SOLIDA SINICA   影响因子和分区

0894-9166

1860-2134

Molecular models of pristine, functionalized and cross-linked graphene sheet/polymer composites are developed. Temperature cooling processes are conducted to examine the improvement of glass transition temperature of cross-linked graphene sheet/polymer composites using molecular dynamics simulations. The results show that increases of about 12.2% and 8.9% in the glass transition temperature of cross-linked graphene sheet/polymer composites are obtained, respectively, than those of the pristine and functionalized graphene sheet/polymer composites. In order to reveal the enhanced thermal properties from atomic views, the interfacial interaction energy and radius distribution function between the graphene sheets and the polymer matrix, the mean square displacement variations and the free volume of polymer composites are examined and discussed.

Molecular dynamics simulation Polymer composites Graphene sheet Glass transition temperature

SCI ; EI

英语

通讯

Liaoning Climbing Scholar[10142]

Materials Science ; Mechanics

Materials Science, Multidisciplinary ; Mechanics

WOS:000451389100001

SPRINGER

20184806165382

Crosslinking ; Distribution functions ; Glass ; Glass transition ; Molecular dynamics ; Polymer matrix composites ; Temperature

Thermodynamics:641.1 ; Nanotechnology:761 ; Physical Chemistry:801.4 ; Chemical Reactions:802.2 ; Chemical Operations:802.3 ; Chemical Products Generally:804 ; Glass:812.3 ; Polymeric Materials:815.1 ; Probability Theory:922.1

ENGINEERING

Web of Science

1.Shenyang Univ Technol, Sch Mech Engn, Shenliao West Rd 111, Shenyang 110870, Liaoning, Peoples R China
2.Southern Univ Sci & Technol, Dept Mech & Aerosp Engn, Shenzhen 518055, Peoples R China

Li, Yunlong,Wang, Shijie,Wang, Quan. Molecular Dynamics Simulations of Thermal Properties of Polymer Composites Enhanced by Cross-Linked Graphene Sheets[J]. ACTA MECHANICA SOLIDA SINICA,2018,31(6):673-682.

Li, Yunlong,Wang, Shijie,&Wang, Quan.(2018).Molecular Dynamics Simulations of Thermal Properties of Polymer Composites Enhanced by Cross-Linked Graphene Sheets.ACTA MECHANICA SOLIDA SINICA,31(6),673-682.

Li, Yunlong,et al."Molecular Dynamics Simulations of Thermal Properties of Polymer Composites Enhanced by Cross-Linked Graphene Sheets".ACTA MECHANICA SOLIDA SINICA 31.6(2018):673-682.