FRENKEL D, SMIT B. 分子模拟-从算法到应用[M]. 北京: 化学工业出版社, 2002: 27-29.？
[2]
MAPLE J R, DINUR U, HAGLER A T. Derivation of force fields for molecular mechanics and dynamics from ab initio energy surfaces[C]// Proc Nati Acad Sci. [s.l.], 1988, 85: 5350-5354.？
[3]
LAUTENSCHL？GER P, BRICKMANN J, VAN RUITEN J. Conformation and rotational barriers of aromatic polyesters[J]. Macromolecules, 1991, 24: 1284-1292.
[4]
BHOWMIK R, KATTI K S, KATTI D. Molecular dynamics simulation of hydroxyapatite-epolyacrylic acid interfaces[J]. Polymer, 2007, 48: 664-674.？
[5]
GREATHOUSE J A, ALLENDORF M D. Force field validation for molecular dynamics simulations of IRMOF-1 and other isoreticular zinc carboxylate coordination polymers[J]. J Phys Chem C, 2008, 112: 5795-5802.？
[6]
HEINZ H, KOERNER H, ANDERSON K L, et al. Force field for mica-type silicates and dynamics of octadecylammonium chains grafted to montmorillonite[J]. Chem Mater, 2005, 17: 5658-5669.？
[7]
HERNANDEZ E. Metric-tensor flexible-cell algorithm for isothermal-isobaric molecular dynamics simulations[J]. J Chem Phys, 2001, 115(22): 10282-10290.？
[8]
BOND S D, LEIMKUHLER B J, LAIRD B B. The nose-poincare method for constant temperature molecular dynamics[J]. J Comput Phys, 1999, 151: 114-134.？
[9]
SOUZA I, MARTINS J L. Metric tensor as the dynamical variable for variable-cell-shape molecular dynamics[J]. Phys Rev B, 1997, 55(14): 8733-8742.？
[10]
SUN G. Construction of high order symplectic Runge-Kutta methods[J]. J Comput Math, 1993, 11(3): 250-260.？
[11]
WOLF D, KEBLINSKI P, PHILLPOT S R, et al. Exact method for the simulation of coulombic systems by spherically truncated, pairwise r-1 summation[J]. J Chem Phys, 1999, 110(17): 8254-8282.？
[12]
HAN J C, GEE R H, BOYD R H. Glass transition temperatures of polymers from molecular dynamics simulations[J]. Macromolecules, 1994, 27: 7781-7784.？
[13]
SANCHEZ C, RIBOT F. Design of hybrid organic-inorganic materials synthesized via Sol-Gel chemistry[J]. New Journal of Chemistry, 1994, 18: 1007-1014.？
[14]
MATHER P T, JEON H G, ROMO-URIBE A, et al. Mechanical relaxation and microstructure of poly(norbornyl-POSS) copolymers[J]. Macromolecules, 1999, 32: 1194-1203.？
[15]
FU B X, HSIAO B S, PAGOLA S, et al. Structural development during deformation of polyurethane containing polyhedral oligomeric silsesquioxanes (POSS) molecules[J]. Polymer, 2001, 42: 599-611.？
[16]
LIU H Z, ZHENG S X. Polyurethane networks nanoreinforced by polyhedral oligomeric silsesquioxan[J]. Macromolecular Rapid Communications, 2005, 26(3): 196-200.？
[17]
BHARADWAJ R K, BERRY R J, FARMER B L. Molecular dynamics simulation study of norbornene-POSS polymers[J]. Polymer, 2000, 41: 7209-7221.
[18]
BIZET S, GALY J, GERARD J F. Molecular dynamics simulation of organic-inorganic copolymers based on methacryl-POSS and methyl methacrylate[J]. Polymer, 2006, 47: 8219-8227.？
[19]
FINA A, TABUANI D, CAMINO G. Polypropylene-polysilsesquioxane blends[J]. European Polymer Journal, 2010, 46: 14-23.？
[20]
LEU C, CHANG Y, WEI K. Synthesis and dielectric properties of polyimide-tethered polyhedral oligomeric silsesquioxane (POSS) nanocomposites via POSS-diamine[J]. Macromolecules, 2003, 36: 9122-9127.？
[21]
TSUCHIDA A, BOLLN C, SERNETZ F G, et al. Ethene and propene copolymers containing silsesquioxane side groups[J]. Macromolecules, 1997, 30: 2818-2824.？
[22]
GAUR U, WUNDERLICH B. The glass transition temperature of polyethylene[J]. Macromolecules, 1980, 13: 445-446.？
[23]
NG S C, HOSEA T J C, GOH S H. Glass transition of polyethylene as studied by brillouin spectroscopy[J]. Polymer Bulletin, 1987, 18: 155-158.？
[24]
EBERLE R, ANDERS S H, WEISHAUPT K, et al. Anisotropic effects of the glass transition in oriented polyethylene[J]. Europhys Lett, 1998, 43: 201-206.？
[25]
何平笙. 新编高聚物的结构与性能[M]. 北京: 科学出版社, 2009: 159-182.？
[26]
CUI Z, SUN Y, LI J, et al. Combination method for the calculation of elastic constants[J]. Phys Rev B, 2007, 75(21): 214101.1-214101.6.？
[27]
HADDADI K, BOUHEMADOU A, LOUAIL L, et al. Ab initio study of structural, elastic, and high-pressure properties of rubidium halides RbX (X=F, Cl, Br and I)[J]. Phase Transit, 2009, 82(3): 266-279.？
