Investigation of Thermal Expansion of Polyimide/SiO2 Nanocomposites by Molecular Dynamics Simulations

被引：39

作者：

Komarov, Pavel V. ^{[1
,2
,3
]}

Chiu, Yu-Tsung ^{[3
]}

Chen, Shih-Ming ^{[3
]}

Reineker, Peter ^{[4
]}

机构：

[1] Tver State Univ, Dept Theoret Phys, Tver 170002, Russia

[2] Russian Acad Sci, Inst Organoelement Cpds, Moscow 119991, Russia

[3] Ind Technol Res Inst, Mat & Chem Res Labs, Hsinchu 31040, Taiwan

[4] Univ Ulm, Dept Theoret Phys, D-89069 Ulm, Germany

来源：

MACROMOLECULAR THEORY AND SIMULATIONS | 2010年 / 19卷 / 01期

关键词：

interfaces; molecular dynamics; nanocomposites; polyimides; thermal properties; GLASS-TRANSITION TEMPERATURE; FORCE-FIELD; POLYMER NANOCOMPOSITES; MECHANICAL-PROPERTIES; SILICA; MODEL; LATTICE; FILMS; 1,3-BIS(4-AMINOPHENOXY)BENZENE; CRYSTALLIZATION;

D O I：

10.1002/mats.200900052

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

In this paper, an atomistic model for PI/SiO2 hybrid nanocomposites was designed for the investigation of physical properties of this material on the base of molecular dynamics simulations. The thermal properties of a reference pure PI matrix in the temperature range of 300-650 K were first investigated. The results for the CTE and the glass transition temperature showed good agreement with the experimental data. Then, the thermal expansion of the model of PI/silica composite material with different SiO2 fractions was investigated at normal conditions. The CTE of the composite model decreases with the increase in the SiO2 content in agreement with experimental studies. The results show a threshold for the SiO2 loading beyond which the material model exhibits ultra-low thermal expansion.

引用

页码：64 / 73

页数：10

共 62 条

[1]

[Anonymous], COMPUTER SIMULATION

[2] Molecular structure and dynamics in thin water films at the silica and graphite surfaces [J].

Argyris, Dimitrios ;

Tummala, Naga Rajesh ;

Striolo, Alberto ;

Cole, David R. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2008, 112 (35) :13587-13599

[3]

AUMENTO F, 1966, AM MINERAL, V51, P1167

[4] Quantitative equivalence between polymer nanocomposites and thin polymer films [J].

Bansal, A ;

Yang, HC ;

Li, CZ ;

Cho, KW ;

Benicewicz, BC ;

Kumar, SK ;

Schadler, LS .

NATURE MATERIALS, 2005, 4 (09) :693-698

[5] Interface between end-functionalized PEO oligomers and a silica nanoparticle studied by molecular dynamics simulations [J].

Barbier, D ;

Brown, D ;

Grillet, AC ;

Neyertz, S .

MACROMOLECULES, 2004, 37 (12) :4695-4710

[6] PM3, AM1, MNDO and MINDO3 semi-empirical IR spectra simulations for compounds of interest for Titan's chemistry:: diazomethane, methyl azide, methyl isocyanide, diacetylene and triacetylene [J].

Basiuk, VA ;

Navarro-González, R ;

Benilan, Y ;

Raulin, F .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2001, 57 (03) :505-511

[7] SIMULATION OF GLASSY POLYMETHYLENE STARTING FROM THE EQUILIBRATED LIQUID [J].

BOYD, RH ;

PANT, PVK .

MACROMOLECULES, 1991, 24 (14) :4078-4083

[8] A molecular dynamics study of a model nanoparticle embedded in a polymer matrix [J].

Brown, D ;

Mélé, P ;

Marceau, S ;

Albérola, ND .

MACROMOLECULES, 2003, 36 (04) :1395-1406

[9] Investigation of thermal expansion of PI/SiO2 composite films by CCD imaging technique from -: 120 to 200 °C [J].

Chen, Xin-Gui ;

Guo, Jing-Dong ;

Zheng, Bing ;

Li, Yuan-Qing ;

Fu, Shao-Yun ;

He, Guan-Hu .

COMPOSITES SCIENCE AND TECHNOLOGY, 2007, 67 (14) :3006-3013

[10] A detailed model of local structure and silanol hydrogen banding of silica gel surfaces [J].

Chuang, IS ;

Maciel, GE .

JOURNAL OF PHYSICAL CHEMISTRY B, 1997, 101 (16) :3052-3064

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