An Investigation on Structure and Thermal Properties of TSP-POSS/PU Hybrid Composites by Molecular Simulation Approach

被引:2
作者
Wang, Ling-ling [1 ]
Zhang, Ming [1 ]
Liu, Yong [1 ]
Pan, Rui [1 ]
Li, Lai-cai [1 ]
机构
[1] Sichuan Normal Univ, Chem & Mat Sci Coll, Key Lab Special Waste Water Treatment, Sichuan Prov Higher Educ Syst, Chengdu 610066, Peoples R China
来源
ACTA POLYMERICA SINICA | 2015年 / 03期
关键词
Molecular mechanics; Molecular dynamics; PUSS; Polyurethane; MSD; GLASS-TRANSITION TEMPERATURE; DYNAMICS SIMULATION;
D O I
10.11777/j.issn1000-3304.2015.14231
中图分类号
O63 [高分子化学(高聚物)];
学科分类号
070305 ; 080501 ; 081704 ;
摘要
Trisilanolphenyl PUSS (TSP-POSS) with open cage structure was incorporated into PU backbones in concentrations of 0 wt%,3. 06 wt%, 6. 56 wt%, 10. 13 wt%, 12. 11 wt%, 15. 36 wt% and 19.87 wt%, respectively by molecular mechanics and molecular dynamics methods to elucidate the effect of TSP-PUSS on structure and thermal properties of polyurethane hybrid composites. These hybrid composites models were characterized by mean square displacement, radial distribution function, temperature-volume behavior and Xray diffraction at molecular level. The result shows: as TSP-PUSS loading is lower than 12. 11 wt%, the mobility of the polymer chains is enhanced apparently due to the humping open cage structure of TSP-PUSS which increases the average distance between the polymer chains; as TSP-PUSS loading is higher than 12. 11 wt%, TSP-POSS self-reunites and crystalline clusters are formed which lead to restricting the motion of the polymer chains. According to temperature-volume behavior analysis, the introduction of TSP-PUSS can significantly increase the glass transition temperature of polyurethane hybrid composites and thus, the introduction of TSP-PUSS is supposed to improve the hybrid composite' s thermal stability with reasonable concentration in application.
引用
收藏
页码:266 / 276
页数:11
相关论文
共 32 条
  • [1] Force Field Parametrization and Molecular Dynamics Simulation of Flexible POSS-Linked (NHC; Phosphine) Ru Catalytic Complexes
    Ahmadi, Amirhossein
    McBride, Carl
    Freire, Juan J.
    Kajetanowicz, Anna
    Czaban, Justyna
    Grela, Karol
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2011, 115 (43) : 12017 - 12024
  • [2] Aravindaraj G K, 2009, ACS APPL MATER INTER, V1, p336~347
  • [3] Barbara P P, 2013, PROG ORG COAT, V76, p33~41
  • [4] MOLECULAR-DYNAMICS WITH COUPLING TO AN EXTERNAL BATH
    BERENDSEN, HJC
    POSTMA, JPM
    VANGUNSTEREN, WF
    DINOLA, A
    HAAK, JR
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (08) : 3684 - 3690
  • [5] Molecular dynamics simulation study of norbornene-POSS polymers
    Bharadwaj, RK
    Berry, RJ
    Farmer, BL
    [J]. POLYMER, 2000, 41 (19) : 7209 - 7221
  • [6] Suppression of defect states in HfSiON gate dielectric films on n-type Ge(100) substrates
    Chung, K. B.
    Seo, H.
    Long, J. P.
    Lucovsky, G.
    [J]. APPLIED PHYSICS LETTERS, 2008, 93 (18)
  • [7] Guo Hongxia, 2011, POLYM B, V10, p154~163
  • [8] GLASS-TRANSITION TEMPERATURES OF POLYMERS FROM MOLECULAR-DYNAMICS SIMULATIONS
    HAN, J
    GEE, RH
    BOYD, RH
    [J]. MACROMOLECULES, 1994, 27 (26) : 7781 - 7784
  • [9] Hsiao BS, 2000, POLYM INT, V49, P437, DOI 10.1002/(SICI)1097-0126(200005)49:5<437::AID-PI239>3.0.CO
  • [10] 2-1