Results 91 to 100 of about 2,730 (215)

Density functional theory calculations of anisotropic constitutive relationships in alpha-cyclotrimethylenetrinitramine [PDF]

, 2008
Constitutive relationships in the crystalline energetic material alpha-cyclotrimethylenetrinitramine (alpha-RDX) have been investigated using first-principles density functional theory.
Conroy, M. W., Oleynik, I. I., White, C. T., Zybin, S. V.   +3 more
core   +1 more source

Bio‐electrocatalytic Alkene Reduction Using Ene‐Reductases with Methyl Viologen as Electron Mediator

ChemBioChem, Volume 25, Issue 21, November 4, 2024.
Biocatalytic asymmetric reduction of activated alkenes using ene‐reductases faces hurdles in flavin mononucleotide cofactor regeneration. Electrochemical MV2+ regeneration offers a cost‐effective remedy. Our bio‐electrocatalytic system, with TOYE or PETNR as enzymes, MV2+ and substrate in an H‐type reactor cell, efficiently catalyzes alkene reduction ...
Zheng Wei, Tanja Knaus, Matteo Damian, Yuxin Liu, Cássia S. Santana, Ning Yan, Gadi Rothenberg, Francesco G. Mutti   +7 more
wiley   +1 more source

Fast Detection of 2,4,6-Trinitrotoluene (TNT) at ppt Level by a Laser-Induced Immunofluorometric Biosensor

Biosensors, 2020
The illegal use of explosives by terrorists and other criminals is an increasing issue in public spaces, such as airports, railway stations, highways, sports venues, theaters, and other large buildings.
Martin Paul, Georg Tscheuschner, Stefan Herrmann, Michael G. Weller   +3 more
doaj   +1 more source

Sensitizing Explosives Through Molecular Doping

ChemPlusChem, Volume 89, Issue 6, June 2024.
Molecular doping, an alternative method to cocrystallization that proceeds in the absence of well‐defined interactions, was investigated to generate energetic materials with modified properties. With a judicious choice of dopant, increased sensitivity to impact was imparted to three melt‐castable explosives by doping with cyanuric triazide.
Shelby T. Nicolau, Adam J. Matzger
wiley   +1 more source

Laser initiaion of PETN-based composites with nano-sized absorbing additives of carbon and aluminum under conditions of various volume compression

Қарағанды университетінің хабаршысы. Физика сериясы
The energy thresholds and the kinetics of explosive decomposition of pentaerythritol tetranitrate (PETN) and its composites induced by the laser pulse (λ0 = 1064 nm; τи = 12 ns) in dependence on the concentration of absorbing additives and different ...
В.П. Ципилев, В.И. Олешко, А.Н. Яковлев, В.А. Овчинников, И. Ю. Зыков, Е.В. Форат, И.А. Сайдазимов, Т.В. Гречкина   +7 more
doaj   +1 more source

Insensitive high explosives: IV. Nitroguanidine – Initiation & detonation

Defence Technology, 2019
This paper reviews the detonative properties of low bulk density (LBD), high bulk density (HBD) Nitroguanidine (NGu)(1), CAS-No: [556-88-7] and 82 explosive formulations based on NGu reported in the public domain.
Ernst-Christian Koch
doaj   +1 more source

ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials [PDF]

, 2011
The practical levels of density functional theory (DFT) for solids (LDA, PBE, PW91, B3LYP) are well-known not to account adequately for the London dispersion (van der Waals attraction) so important in molecular solids, leading to equilibrium volumes for
Goddard, William A., III, Liu, Lianchi, Liu, Yi, Sun, Huai, Zybin, Sergey V.   +4 more
core  

Combined use of direct analysis in real-time/Orbitrap mass spectrometry and micro-Raman spectroscopy for the comprehensive characterization of real explosive samples [PDF]

, 2016
International audienceDirect Analysis in Real Time (DART™) high-resolution Orbitrap™ mass spectrometry (HRMS) in combination with Raman microscopy was used for the detailed molecular level characterization of explosives including not only the charge but ...
Bridoux, Maxime C., Cole, Richard B., Schramm, Sébastien, Schwarzenberg, Adrián   +3 more
core   +4 more sources

Qualitatively correlating molecular dynamics simulations and experimental determination of the thermal stability of energetic compounds

FirePhysChem
Thermal stability is both a fundamental property and an important performance of energetic compounds, and is prone to be understood and predicted by molecular dynamics simulations; still, it is faced up a great challenge in qualitatively correlating the ...
Chunjie Zuo, Kai Zhong, Chaoyang Zhang
doaj   +1 more source

Topography of Photochemical Initiation in Molecular Materials

Molecules, 2013
We propose a fluctuation model of the photochemical initiation of an explosive chain reaction in energetic materials. In accordance with the developed model, density fluctuations of photo-excited molecules serve as reaction nucleation sites due to the ...
Edward D. Aluker, Alexander G. Krechetov, Anatoly Y. Mitrofanov, Anton S. Zverev, Maija M. Kuklja   +4 more
doaj   +1 more source