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Article
Investigation of dislocation and twinning behavior in HMX under high-velocity impact employing molecular dynamics simulations
Under the ReaxFF/lg force field, the multiscale shock technique (MSST) was employed to investigate the decomposition behavior of perfect, dislocated, and twinned octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocin...
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Article
DFT study on the intermolecular interaction between two energetic ionic salts: a case of TKX-50 and ADN
Based on the density functional theory, the mechanism of intermolecular interaction between two energetic ionic salts dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50) and ammonium dinitramide (ADN) w...
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Article
TDDFT calculations of the PETN’s ultraviolet absorption spectrum under the electric field loading
The UV(ultraviolet) absorption spectrum of PETN under different electric field loading directions(X, Y, and Z) with the value of strength range from 0.001 a.u. to 0.006 a.u. was calculated with the TDDFT(Time-...
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Article
A theoretical investigation on the interaction mechanism between 1-methyl-3,4,5-trinitropyrazole and 1,3,5,7-Tetranitro-1,3,5,7-tetrazocane
The mechanism of intermolecular interactions between 1-methyl-3,4,5-trinitropyrazole (MTNP) and 1,3,5,7-Tetranitro-1,3,5,7-tetrazocane (HMX) was investigated to determine the feasibility of forming mixed cryst...
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Article
Open AccessPrediction of Collapse Pressure of Submarine Pipelines in A Wide Range of Diameter-Thickness Ratio
Submarine pipelines play an important role in offshore oil and gas development. A touchy issue in pipeline design and application is how to avoid the local collapse of pipelines under external pressure. The pi...
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Article
Theoretical investigation on the intermolecular interactions between 3-nitro-1,2,4-triazol-5-one and 2,6-diamino-3,5-dinitropyrazine-1-oxide using DFT methods
The intermolecular interactions between the insensitive explosives 3-nitro-1,2,4-triazol-5-one (NTO) and 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) in the TNT-based melt cast explosive were theoreticall...
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Article
Theoretical prediction of the trigger linkage, cage strain, and explosive sensitivity of CL-20 in the external electric fields
In order to add safely external electric fields into the systems of the explosives with strong cage strain, the effects of the external electric fields on the strengths of trigger linkages, cage strain energie...
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Article
Effect of solvent mixture on the formation of CL-20/HMX cocrystal explosives
2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20)/1,3,5,7-tetranitro-1,3,5,7-tetrazacyclooctane (HMX) cocrystal is widely concerned due to its high safety and low sensitivity. A CL-20/HMX-solu...
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Article
Use of Helical Strakes for FIV Suppression of Two Inclined Flexible Cylinders in A Side-by-Side Arrangement
The experimental studies on flow-induced vibrations (FIV) reduction of two side-by-side flexible cylinders inclined at 45° by using the helical strakes were carried out in a towing tank. The main aim of the ex...
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Article
Theoretical and experimental investigation into a eutectic system of 3,4-dinitropyrazole and 1-methyl-3,4,5-trinitropyrazole
Eutectic mixtures of 3,4-dinitropyrazole (DNP) and 1-methyl-3,4,5-trinitropyrazole (MTNP) were investigated by theoretical and experimental methods. The mass ratio of DNP and MTNP ranged from 0:100 to 100:0. M...
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Article
Growth morphology of CL-20/HMX cocrystal explosive: insights from solvent behavior under different temperatures
A 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) /1,3,5,7-tetranitro-1,3,5,7-tetrazacyclooctane (HMX)-isopropanol (IPA) interfacial model was constructed to investigate the effect of temper...
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Article
Theoretical investigation of the effects of the molar ratio and solvent on the formation of the pyrazole–nitroamine cocrystal explosive 3,4-dinitropyrazole (DNP)/2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20)
The effects of the molar ratio, temperature, and solvent on the formation of the cocrystal explosive DNP/CL-20 were investigated using molecular dynamics (MD) simulation. The cocrystal structure was predicted ...
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Article
Theoretical insights into the stabilities, detonation performance, and electrostatic potentials of cocrystals containing α- or β-HMX and TATB, FOX-7, NTO, or DMF in various molar ratios
A molecular dynamics method was employed to study the binding energies associated with the cocrystallization (at selected crystal planes) of either 1,3,5-triamino-2,4,6-trinitro-benzene (TATB), 1,1-diamino-2,2...
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Article
Geophysical monitoring technology for CO2 sequestration
Geophysical techniques play key roles in the measuring, monitoring, and verifying the safety of CO2 sequestration and in identifying the efficiency of CO2-enhanced oil recovery. Although geophysical monitoring te...
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Article
Theoretical insight into the binding energy and detonation performance of ε-, γ-, β-CL-20 cocrystals with β-HMX, FOX-7, and DMF in different molar ratios, as well as electrostatic potential
Molecular dynamics method was employed to study the binding energies on the selected crystal planes of the ε-, γ-, β-conformation 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (ε-, γ-, β-CL-20) cocrystal explosi...
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Article
Theoretical insight into the sensitive mechanism of multilayer-shaped cocrystal explosives: compression and slide
Multilayer-shaped compression and slide models were employed to investigate the complex sensitive mechanisms of cocrystal explosives in response to external mechanical stimuli. Here, density functional theory ...
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Article
Improvement of convergence to steady state solutions of Euler equations with weighted compact nonlinear schemes
The convergence to steady state solutions of the Euler equations for weighted compact nonlinear schemes (WCNS) [Deng X. and Zhang H. (2000), J. Comput. Phys. 165, 22–44 and Zhang S., Jiang S. and Shu C.-W. (20...
