The vibrational bands of erythritol tetranitrate (ETN) were measured experimentally with both Raman spectroscopy and attenuated total reflectance Fourier transform infrared (ATR FT-IR) spectroscopy. Seventy-two (3N-6) vibrational modes were predicted for ETN using density functional theory calculations performed using the B3LYP/6-31G* density functional basis set and geometry optimization. Raman spectroscopy and ATR FT-IR were used to measure observable Raman and IR signatures between 140 and 3100 wavenumbers (cm(-1)). Within this spectral range, 32 Raman bands and 21 IR bands were measured and identified by their predicted vibrational motion. The spectroscopic and theoretical analysis of ETN performed will advance the detection and identification capabilities of field measuring instruments for this explosive.
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http://dx.doi.org/10.1366/14-07684 | DOI Listing |
J Phys Chem Lett
January 2025
High Explosives Science and Technology, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
The ability to predict the handling sensitivity of new organic energetic materials has been a longstanding goal. We report the synthesis and characterization of six new nitropicramide energetic materials with mixed functional groups that mimic known explosives such as nitroglycerin, erythritol tetranitrate (ETN), and pentaerythritol tetranitrate (PETN). The molecules have been studied theoretically using quantum molecular dynamics (QMD) simulations and density functional theory (DFT) calculations to identify the weakest bond in the reactants - the trigger-linkages - which control handling sensitivity, and to quantify their specific enthalpies of explosion.
View Article and Find Full Text PDFJ Phys Chem C Nanomater Interfaces
April 2024
Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
The nonpolarizable force field for alkyl nitrates developed by Borodin et al. [, , , 734-742] has been employed to calculate selected properties of crystalline and liquid erythritol tetranitrate (ETN). The set of partial charges proposed by Borodin for pentaerythritol tetranitrate (PETN) was used except for a small correction to the H atom charges to ensure charge neutrality owing to the absence of the neopentyl carbon in ETN.
View Article and Find Full Text PDFChemistry
November 2023
Department of Chemistry, Indian Institute of Technology Bombay Powai, Mumbai, 400076, India.
Nitrate esters are important organic compounds having wide application in energetic materials, medicines and fuel additives. They are synthesized through nitration of aliphatic polyols. But the process safety challenges associated with nitration reaction makes the production process complicated and economically unviable.
View Article and Find Full Text PDFThermochim Acta
December 2022
Associate, Nanomechanical Properties Group, National Institute of Standards and Technology, Gaithersburg, Maryland 20899.
Thermochemical analysis of six improvised energetic materials was carried out using laser-heating calorimetry to demonstrate the feasibility of this methodology to provide distinctive thermal signatures and information on the material shelf life. The chemicals evaluated were erythritol tetranitrate, hexamethylene triperoxide diamine (HMTD), poor-man's C-4 (blend of potassium chlorate and petroleum jelly), R-salt (represented by 1,3,5-trinitroso-1,3,5-triazinane), triacetone triperoxide (TATP), and urea nitrate. The measurement technique records the temperature rise with time, from which one can estimate the material endothermic/exothermic behavior, energy release rate, and total specific energy release (heating value, enthalpy of explosion), as well as the sample mass rate of change.
View Article and Find Full Text PDFACS Omega
July 2020
State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China.
The physical and chemical properties of typical nitrate energetic materials under hydrostatic compression and uniaxial compression were studied using the ReaxFF/lg force field combined with the molecular dynamics simulation method. Under hydrostatic compression, the - curve and the bulk modulus ( ) obtained using the VFRS equation of state show that the compressibility of the three crystals is nitroglycerine (NG) > erythritol tetranitrate (ETN) > 2,3-bis-hydroxymethyl-2,3-dinitro-1,4-butanediol tetranitrate (NEST-1). The - and -axis of ETN are easy to compress under the action of hydrostatic pressure, but the -axis is not easy to compress.
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