Bedrov D,Ayyagari C,Smith G D,et al.Molecular dynamics simulations of HMX crystal polymorphs using a flexible molecule force field[J].Journal of Computer-Aided Materials Design,2001,8(2-3):77-85.
[3]
Bedrov D,Smith G D,Sewell T D.Temperature-dependent shear viscosity coefficient of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX):A molecular dynamics simulation study[J].Journal of Chemical Physics,2000,112 (16):7203-7218.
[4]
Agrawal P M,Rice B M,Thompson D L.Molecular dynamics study of the melting of nitromethane[J].Journal of Chemical Physics,2003,119 (18):9617-9627.
[5]
Agrawal P M,Rice B M,Zheng L,et al.Molecular dynamics simulations of the melting of 1,3,3-trinitroazetidine[J].Journal of Physical Chemistry B,2006,110 (11):5721-5726.
[6]
Bedrov D,Smith G D,Sewell T D.Thermal conductivity of liquid octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) from molecular dynamics simulations[J].Chemical Physics Letters,2000,324(1-3):64-68.
[7]
Sorescu D C,Thompson D L,Rice B M.A transferable intermolecular potential for nitramine crystals[J].Journal of Physical Chemistry A,1998,102 (43):8386-8392.
[8]
Smith G D,Bharadwaj R K,Bedrov D,et al.Quantum chemistry based force field for simulations of dimethylnitramine[J].Journal of Physical Chemistry B,1999,103 (4):705-713.
[9]
Smith G D,Bharadwaj R K.Quantum chemistry based force field for simulations of HMX[J].Journal of Physical Chemistry B,1999,103 (18):3570-3575.
[10]
Gee R H,Roszak S,Balasubramanian K,et al.Ab initio based force field and molecular dynamics simulations of crystalline TATB[J].Journal of Chemical Physics,2004,120 (15):7059-7066.
[11]
Wu C J,Zhao K,Sun H.An ab initio study of the a-fluorine substitution effects in phosphatase inhibitors[J].Journal of Molecular Structure (TheoChem),2005,726(1-3):1-9.
[12]
Wu C J,Li X F,Dai J X,et al.Prediction of Henry\'s law constant using widom insertion and general all-atom force field[J].Fluid Phase Equilibria,2005,236(1-2):66-77.
[13]
Dai J X,Wu C J,Bao X G,et al.Prediction of the heat of mixing for binary systems using molecular dynamics methods[J].Fluid Phase Equilibria,2005,236(1-2):78-85.
[14]
IFPSC[EB].http://fluidproperties.org/.
[15]
Aubert S A,Mckenney R L,Reich R F,et al.Castable TNAZ/nitroaromaticamine composite explosive[P].USP 5997668,1999.