Results 21 to 30 of about 2,730 (215)

ReaxFF reactive molecular dynamics on silicon pentaerythritol tetranitrate crystal validates the mechanism for the colossal sensitivity [PDF]

, 2014
Recently quantum mechanical (QM) calculations on a single Si-PETN (silicon-pentaerythritol tetranitrate) molecule were used to explain its colossal sensitivity observed experimentally in terms of a unique Liu carbon-silyl nitro-ester rearrangement (R_3Si–
Goddard, William A., III, Huang, Fenglei, Liu, Lianchi, Zhou, Tingting, Zybin, Sergey V.   +4 more
core   +2 more sources

Electrochemical characteristic assessments toward 2,4,6-trinitrotoluene using anodic TiO2 nanotube arrays

Electrochemistry Communications, 2022
The feasibility of electrochemical detection of 2,4,6-trinitrotoluene (2,4,6-TNT) using TiO2 nanotubes synthesized through electrochemical anodization of Ti was explored.
Sanghyeon Moon, Santosh S. Patil, Sangwoo Yu, Wonjoo Lee, Kiyoung Lee   +4 more
doaj   +1 more source

Molecular Dynamics Simulations of Weak Detonations [PDF]

, 2011
Detonation of a three-dimensional reactive non-isotropic molecular crystal is modeled using molecular dynamics simulations. The detonation process is initiated by an impulse, followed by the creation of a stable fast reactive shock wave.
A. N. Dremin, B. M. Rice, D. C. Sorescu, J. A. Zukas, J. Von Neumann, M. Ben-Artzi, M. P. Allen, Morag Am-Shallem, Ronnie Kosloff, Sergey V. Zybin, V. Balalaev, W. Fickett, Ya. B. Zel'dovich, Ya. B. Zel'dovich, Ya. B. Zel'dovich, Yehuda Zeiri   +15 more
core   +2 more sources

Estudo cinético da decomposição térmica do pentaeretritol-tetranitrado (PETN) Kinetic study of the thermal decomposition of pentaerythritol-tetranitrate (PETN)

Química Nova, 2008
The pentaerythritol-tetranitrate (PETN) is a nitroether used in explosives and propellant formulations. Due to its suitable properties, PETN is used in booster manufacture.
Gilson da Silva, Nanci Miyeko Nakamura, Koshun Iha   +2 more
doaj   +1 more source

Energetic Materials at High Compression: First-Principles Density Functional Theory and Reactive Force Field Studies [PDF]

, 2006
We report the results of a comparative study of pentaerythritol tetranitrate (PETN) at high compression using classical reactive interatomic potential ReaxFF and first-principles density functional theory (DFT).
Conroy, M., Goddard, W. A., III, Oleynik, I. I., van Duin, A. C. T., White, C. T., Zhang, L., Zybin, S. V.   +6 more
core   +1 more source

Growth and dislocation studies of β-HMX [PDF]

, 2014
Background: The defect structure of organic materials is important as it plays a major role in their crystal growth properties. It also can play a subcritical role in “hot-spot” detonation processes of energetics and one such energetic is ...
AEDM Van der Heijden, BL Korsunsky, CS Choi, CS Coffey, CS Coffey, CS Coffey, E Dowty, EA Zhurova, HG Gallagher, HG Gallagher, HG Gallagher, HH Cady, HL Bhat, Hugh G Gallagher, ID Begg, JA Kohlbeck, JDH Donnay, JJ Gilman, JKA Amuzu, John N Sherwood, JR Deschamps, LA Monaco, MA Vasilchenko, ME Sitzmann, P Main, PJ Halfpenny, PJ Halfpenny, PJ Halfpenny, PJ Halfpenny, PJ Halfpenny, PJ Halfpenny, Ranko M Vrcelj, RE Cobbledick, RM Hooper, RW Armstrong, S Amelinckx, S Finnie, SJP Palmer, TL Li, TL Li, WC McCrone   +40 more
core   +1 more source

Physical mechanism of anisotropic sensitivity in pentaerythritol tetranitrate from compressive-shear reaction dynamics simulations [PDF]

, 2010
We propose computational protocol (compressive shear reactive dynamics) utilizing the ReaxFF reactive force field to study chemical initiation under combined shear and compressive load.
Goddard, William A., III, Thompson, Aidan P., van Duin, Adri C. T., Xu, Peng, Zybin, Sergey V.   +4 more
core   +1 more source

Characterisation of the impact response of energetic materials: observation of a low-level reaction in 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) [PDF]

, 2014
Time-resolved and integrated diagnostics including high-speed photography, mass and optical spectroscopy, and optical-radiometry were used to study the impact response of high explosives in substantially more detail than possible with conventional ...
Williamson, David, Gymer, Sue, Taylor, Nicholas, Walley, Stephen, Jardine, Andrew, Glauser, Annette, French, Sara, Wortley, Steve   +7 more
core   +4 more sources

Parameters controlling the advanced oxidation degradation kinetics of nitroglycerin and pentaerythritol tetranitrate

Green Processing and Synthesis, 2018
Several advanced oxidation processes have been performed for the decomposition of ester nitrates (ENs), such as nitroglycerine (NG) and pentaerythritol tetranitrate (PETN).
Khue Do Ngoc, Lam Tran Dai, Hung Dao Duy, Bach Vu Quang, Anh Nguyen Van, Nam Nguyen Hoai, Thai Nguyen Viet, Minh Do Binh   +7 more
doaj   +1 more source

First-principles investigation of anisotropic constitutive relationships in pentaerythritol tetranitrate [PDF]

, 2008
First-principles density functional theory (DFT) calculations have been used to obtain the constitutive relationships of pentaerythritol tetranitrate (PETN-I), a crystalline energetic material.
Conroy, M. W., Oleynik, I. I., White, C. T., Zybin, S. V.   +3 more
core   +1 more source