Zobrazeno 1 - 10
of 265
pro vyhledávání: '"Heming, Xiao"'
Publikováno v:
Canadian Journal of Chemistry. 97:86-93
A new family of azaoxaadamantane cage compounds were firstly designed by introducing the oxygen atom into hexanitrohexaazaoxaadmantane (HNHAA) to replace the N–NO2 group. Their properties including heats of formation (HOFs), detonation properties,
Publikováno v:
Fuel. 202:246-259
We investigated the initiation mechanisms and subsequent decompositions of energetic ionic crystal dihydrazinium 3,3′-dinitro-5,5′-bis-1,2,4-triazole-1,1-diolate (DBTD) at pure high temperatures (3842 K and 2000 K) and at high temperatures couple
Publikováno v:
Computational and Theoretical Chemistry. 1114:77-86
Ten novel azaoxaisowurtzitane cage compounds were designed by introducing the oxygen atoms into the azaisowurtzitane cage to replace the N-NO2 groups. Then, their heats of formation (HOFs), energetic properties, strain energies, thermal stability, an
Publikováno v:
The Journal of Physical Chemistry C. 121:7728-7740
Density functional tight-binding molecular dynamics simulations with dispersion corrections were performed to study the adiabatic initial decomposition processes of molecular explosive α-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (α-HMX) nano
Publikováno v:
The Journal of Physical Chemistry C. 120:27182-27191
Surface chemistry plays an prominent part in the behaviors of condensed phase materials and nanoparticles. A combinational strategy based on density-functional theory (DFT) and density-functional tight-binding (DFTB) methods was used to study the sur
Publikováno v:
Canadian Journal of Chemistry. 94:667-673
A design strategy that including N atoms, N-oxides, and nitro groups into a cage azaadamantane at the same time was used to design 10 polyazaoxyadamantanes (PAOAs) and eight polynitroazaoxyadamantanes (PNTAOAs). First, four stable azaadamantanes were
Publikováno v:
Journal of Chemical Sciences. 128:695-705
Ab initio molecular dynamics simulations were performed to study the initiation of decomposition and formation of first products of two molecular crystals pentaerythritol tetranitrate (PETN) and 5-nitro-2,4-dihydro-1,2,4-triazole-3-one (NTO) under th
Publikováno v:
RSC Advances. 6:90206-90211
We investigated the geometric and electronic structures and stability of high-energy metal metastable intermolecular composites (Al, Mg, Ti, and Zr)/CuO(111) between metal layers and a CuO(111) substrate by density functional theory. Structural relax
Publikováno v:
Physical Chemistry Chemical Physics. 18:7093-7099
We performed ab initio molecular dynamics simulations to study the initiation mechanisms and subsequent chemical decomposition reactions of the nitrogen-rich furazan explosive 3,3'-dinitroamino-4,4'-azoxyfurazan (DNAAF) at low temperatures (363-963 K