A New Method for Determining the Vapor Pressure of Nitroglycerine Above Solid Rocket Propellants

Tunnell, Ruth; Tod, D.A.

doi:10.1002/prep.201500037

Cited by 3 publications

(1 citation statement)

References 12 publications

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“…This is insufficient for an error estimation -the data was therefore excluded from average value calculation. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 most recent transpiration data reported by Tunnell et al [42] is the lowest and most imprecise value available (cf. [3][4].…”

Section: Vapor Pressure Measurementsmentioning

confidence: 99%

Vapor Pressure of Linear Nitrate Esters Determined by Transpiration Method in Combination with VO‐GC/MS

Härtel

Klapötke

Stierstorfer

et al. 2019

Propellants Explo Pyrotec

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Gas phase detection of explosives is an ongoing trend in the detection sciences. The conception of gas phase detection devices requires knowledge about gas phase concentration of the target analytes. Nitrate esters are well performing explosives with a high potential for misuse in improvised explosive devices that need to be detected at vulnerable infrastructures. With respect to this the six nitrate esters, ethyl nitrate (1), ethylene glycol dinitrate (2), glycerol trinitrate (3), meso‐erythritol tetranitrate (4), d‐mannitol hexanitrate (5) and pentaerythritol tetranitrate (6) were investigated in terms of detectability by vacuum outlet‐GC/MS as potential components in improvised explosive devices. All compounds besides 5 could be detected using vacuum outlet GC/MS and their limits of detection were determined according to DIN 32645 : 2008. The vapor pressure of 2–4 was measured using the transpiration method. It was observed that the introduction of a CHONO2 unit lowers the vapor pressure of the nitrate esters by about two orders of magnitude. For compound 4 the saturation concentration (73 ng L−1) was compared with a vapor pressure based estimation of its concentration in diffusion equilibrium (0.385 pg L−1).

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Section: Vapor Pressure Measurementsmentioning

confidence: 99%

Vapor Pressure of Linear Nitrate Esters Determined by Transpiration Method in Combination with VO‐GC/MS

Härtel

Klapötke

Stierstorfer

et al. 2019

Propellants Explo Pyrotec

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Physics‐informed Transfer Learning for Out‐of‐sample Vapor Pressure Predictions

Lansford

Jensen

Barnes

2023

Propellants Explo Pyrotec

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Recent advances have enabled machine learning methodologies developed for large datasets to be applied to the small experimental datasets typically available for chemical systems. Such advances typically involve a databased approach to transfer learning, where a portion of the experimental data for the property of interest is used to fine-tune a model that is pre-trained on computationally generated data. This transfer learning approach does not work for very small experimental datasets, where there are only enough data for model validation. Here, we develop a physics-informed transfer learning strategy to train a directed-message passing neural network (D-MPNN) model, enabling extrapolation outside of the training domain. We demonstrate this approach by training a D-MPNN model on interpolated vapor pressures and validate the model on an out-of-sample test set of energetic molecule vapor pressures, achieving accuracy comparable to those of experiments.

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A density functional theory study of the decomposition mechanism of nitroglycerin

et al. 2017

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The detailed decomposition mechanism of nitroglycerin (NG) in the gas phase was studied by examining reaction pathways using density functional theory (DFT) and canonical variational transition state theory combined with a small-curvature tunneling correction (CVT/SCT). The mechanism of NG autocatalytic decomposition was investigated at the B3LYP/6-31G(d,p) level of theory. Five possible decomposition pathways involving NG were identified and the rate constants for the pathways at temperatures ranging from 200 to 1000 K were calculated using CVT/SCT. There was found to be a lower energy barrier to the β-H abstraction reaction than to the α-H abstraction reaction during the initial step in the autocatalytic decomposition of NG. The decomposition pathways for CHOCOCHONO (a product obtained following the abstraction of three H atoms from NG by NO) include O-NO cleavage or isomer production, meaning that the autocatalytic decomposition of NG has two reaction pathways, both of which are exothermic. The rate constants for these two reaction pathways are greater than the rate constants for the three pathways corresponding to unimolecular NG decomposition. The overall process of NG decomposition can be divided into two stages based on the NO concentration, which affects the decomposition products and reactions. In the first stage, the reaction pathway corresponding to O-NO cleavage is the main pathway, but the rates of the two autocatalytic decomposition pathways increase with increasing NO concentration. However, when a threshold NO concentration is reached, the NG decomposition process enters its second stage, with the two pathways for NG autocatalytic decomposition becoming the main and secondary reaction pathways.

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A New Method for Determining the Vapor Pressure of Nitroglycerine Above Solid Rocket Propellants

Cited by 3 publications

References 12 publications

Vapor Pressure of Linear Nitrate Esters Determined by Transpiration Method in Combination with VO‐GC/MS

Vapor Pressure of Linear Nitrate Esters Determined by Transpiration Method in Combination with VO‐GC/MS

Physics‐informed Transfer Learning for Out‐of‐sample Vapor Pressure Predictions

A density functional theory study of the decomposition mechanism of nitroglycerin

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