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Hydrostatic Pressure Effects on Structural and Electronic Properties of ETN and PETN from First-Principles Calculations.

The journal of physical chemistry. A

Fedorov IA, Fedorova TP, Zhuravlev YN.
PMID: 27128718
J Phys Chem A. 2016 May 26;120(20):3710-7. doi: 10.1021/acs.jpca.6b03335. Epub 2016 May 06.

We studied the structural and electronic properties of pentaerythritol tetranitrate (PETN) and erythritol tetranitrate (ETN) crystals within the framework of density functional theory with van der Waals interactions. The computed lattice parameters have good agreement with experimental data. Electronic...

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Fedorov IA, Fedorova TP, Zhuravlev YN. Hydrostatic Pressure Effects on Structural and Electronic Properties of ETN and PETN from First-Principles Calculations. J Phys Chem A. 2016;120(20):3710-7doi: 10.1021/acs.jpca.6b03335.
Fedorov, I. A., Fedorova, T. P., & Zhuravlev, Y. N. (2016). Hydrostatic Pressure Effects on Structural and Electronic Properties of ETN and PETN from First-Principles Calculations. The journal of physical chemistry. A, 120(20), 3710-7. https://doi.org/10.1021/acs.jpca.6b03335
Fedorov, Igor A, et al. "Hydrostatic Pressure Effects on Structural and Electronic Properties of ETN and PETN from First-Principles Calculations." The journal of physical chemistry. A vol. 120,20 (2016): 3710-7. doi: https://doi.org/10.1021/acs.jpca.6b03335
Fedorov IA, Fedorova TP, Zhuravlev YN. Hydrostatic Pressure Effects on Structural and Electronic Properties of ETN and PETN from First-Principles Calculations. J Phys Chem A. 2016 May 26;120(20):3710-7. doi: 10.1021/acs.jpca.6b03335. Epub 2016 May 06. PMID: 27128718.
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Cluster evolution during the early stages of heating explosives and its relationship to sensitivity: a comparative study of TATB, β-HMX and PETN by molecular reactive force field simulations.

Physical chemistry chemical physics : PCCP

Wen Y, Zhang C, Xue X, Long X.
PMID: 25872486
Phys Chem Chem Phys. 2015 May 14;17(18):12013-22. doi: 10.1039/c5cp00006h.

Clustering is experimentally and theoretically verified during the complicated processes involved in heating high explosives, and has been thought to influence their detonation properties. However, a detailed description of the clustering that occurs has not been fully elucidated. We...

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Wen Y, Zhang C, Xue X, et al. Cluster evolution during the early stages of heating explosives and its relationship to sensitivity: a comparative study of TATB, β-HMX and PETN by molecular reactive force field simulations. Phys Chem Chem Phys. 2015;17(18):12013-22doi: 10.1039/c5cp00006h.
Wen, Y., Zhang, C., Xue, X., & Long, X. (2015). Cluster evolution during the early stages of heating explosives and its relationship to sensitivity: a comparative study of TATB, β-HMX and PETN by molecular reactive force field simulations. Physical chemistry chemical physics : PCCP, 17(18), 12013-22. https://doi.org/10.1039/c5cp00006h
Wen, Yushi, et al. "Cluster evolution during the early stages of heating explosives and its relationship to sensitivity: a comparative study of TATB, β-HMX and PETN by molecular reactive force field simulations." Physical chemistry chemical physics : PCCP vol. 17,18 (2015): 12013-22. doi: https://doi.org/10.1039/c5cp00006h
Wen Y, Zhang C, Xue X, Long X. Cluster evolution during the early stages of heating explosives and its relationship to sensitivity: a comparative study of TATB, β-HMX and PETN by molecular reactive force field simulations. Phys Chem Chem Phys. 2015 May 14;17(18):12013-22. doi: 10.1039/c5cp00006h. PMID: 25872486.
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Obtaining the Hessian from the force covariance matrix: Application to crystalline explosives PETN and RDX.

The Journal of chemical physics

Pereverzev A, Sewell TD.
PMID: 25854231
J Chem Phys. 2015 Apr 07;142(13):134110. doi: 10.1063/1.4916614.

We show that for solids the effective Hessian matrix, averaged over the canonical ensemble, can be calculated from the force covariance matrix. This effective Hessian reduces to the standard Hessian as the temperature approaches zero, while at finite temperatures...

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Pereverzev A, Sewell TD. Obtaining the Hessian from the force covariance matrix: Application to crystalline explosives PETN and RDX. J Chem Phys. 2015;142(13):134110doi: 10.1063/1.4916614.
Pereverzev, A., & Sewell, T. D. (2015). Obtaining the Hessian from the force covariance matrix: Application to crystalline explosives PETN and RDX. The Journal of chemical physics, 142(13), 134110. https://doi.org/10.1063/1.4916614
Pereverzev, Andrey, and Sewell, Thomas D. "Obtaining the Hessian from the force covariance matrix: Application to crystalline explosives PETN and RDX." The Journal of chemical physics vol. 142,13 (2015): 134110. doi: https://doi.org/10.1063/1.4916614
Pereverzev A, Sewell TD. Obtaining the Hessian from the force covariance matrix: Application to crystalline explosives PETN and RDX. J Chem Phys. 2015 Apr 07;142(13):134110. doi: 10.1063/1.4916614. PMID: 25854231.
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Quantitative thermodynamic analysis of sublimation rates using an atomic force microscope.

The journal of physical chemistry. B

Pitchimani R, Burnham AK, Weeks BL.
PMID: 17630792
J Phys Chem B. 2007 Aug 09;111(31):9182-5. doi: 10.1021/jp073516e. Epub 2007 Jul 14.

Atomic force microscopy (AFM) has been successfully used to study the activation energy for evaporation of pentaerythritol tetranitrate (PETN) nanoislands formed by spin coating. These islands are annealed isothermally in the temperature range of 30-70 degrees C for a...

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Pitchimani R, Burnham AK, Weeks BL. Quantitative thermodynamic analysis of sublimation rates using an atomic force microscope. J Phys Chem B. 2007;111(31):9182-5doi: 10.1021/jp073516e.
Pitchimani, R., Burnham, A. K., & Weeks, B. L. (2007). Quantitative thermodynamic analysis of sublimation rates using an atomic force microscope. The journal of physical chemistry. B, 111(31), 9182-5. https://doi.org/10.1021/jp073516e
Pitchimani, Rajasekar, et al. "Quantitative thermodynamic analysis of sublimation rates using an atomic force microscope." The journal of physical chemistry. B vol. 111,31 (2007): 9182-5. doi: https://doi.org/10.1021/jp073516e
Pitchimani R, Burnham AK, Weeks BL. Quantitative thermodynamic analysis of sublimation rates using an atomic force microscope. J Phys Chem B. 2007 Aug 09;111(31):9182-5. doi: 10.1021/jp073516e. Epub 2007 Jul 14. PMID: 17630792.
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Anharmonic vibrational properties of explosives from temperature-dependent Raman.

The journal of physical chemistry. A

McGrane SD, Barber J, Quenneville J.
PMID: 16838908
J Phys Chem A. 2005 Nov 10;109(44):9919-27. doi: 10.1021/jp0523219.

Raman spectra from 50 to 3500 cm(-1) and 4-296 K are analyzed for molecular crystal powders of the explosives pentaerythritol tetranitrate (PETN), beta-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), and 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) and the inert naphthalene. Temperature-dependent Raman spectroscopy is utilized for its sensitivity...

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McGrane SD, Barber J, Quenneville J. Anharmonic vibrational properties of explosives from temperature-dependent Raman. J Phys Chem A. 2005;109(44):9919-27doi: 10.1021/jp0523219.
McGrane, S. D., Barber, J., & Quenneville, J. (2005). Anharmonic vibrational properties of explosives from temperature-dependent Raman. The journal of physical chemistry. A, 109(44), 9919-27. https://doi.org/10.1021/jp0523219
McGrane, Shawn D, et al. "Anharmonic vibrational properties of explosives from temperature-dependent Raman." The journal of physical chemistry. A vol. 109,44 (2005): 9919-27. doi: https://doi.org/10.1021/jp0523219
McGrane SD, Barber J, Quenneville J. Anharmonic vibrational properties of explosives from temperature-dependent Raman. J Phys Chem A. 2005 Nov 10;109(44):9919-27. doi: 10.1021/jp0523219. PMID: 16838908.
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First-principles-based calculations of vibrational normal modes in polyatomic materials with translational symmetry: application to PETN molecular crystal.

The journal of physical chemistry. B

Velizhanin KA, Kilina S, Sewell TD, Piryatinski A.
PMID: 18821785
J Phys Chem B. 2008 Oct 23;112(42):13252-7. doi: 10.1021/jp804980a. Epub 2008 Sep 27.

Numerical studies of vibrational energy transport and associated (non)linear infrared and Raman response in polyatomic materials require knowledge of the multidimensional vibrational potential-energy surface and the ability to perform normal-mode analysis on that potential. The presence of translational symmetry,...

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Velizhanin KA, Kilina S, Sewell TD, et al. First-principles-based calculations of vibrational normal modes in polyatomic materials with translational symmetry: application to PETN molecular crystal. J Phys Chem B. 2008;112(42):13252-7doi: 10.1021/jp804980a.
Velizhanin, K. A., Kilina, S., Sewell, T. D., & Piryatinski, A. (2008). First-principles-based calculations of vibrational normal modes in polyatomic materials with translational symmetry: application to PETN molecular crystal. The journal of physical chemistry. B, 112(42), 13252-7. https://doi.org/10.1021/jp804980a
Velizhanin, Kirill A, et al. "First-principles-based calculations of vibrational normal modes in polyatomic materials with translational symmetry: application to PETN molecular crystal." The journal of physical chemistry. B vol. 112,42 (2008): 13252-7. doi: https://doi.org/10.1021/jp804980a
Velizhanin KA, Kilina S, Sewell TD, Piryatinski A. First-principles-based calculations of vibrational normal modes in polyatomic materials with translational symmetry: application to PETN molecular crystal. J Phys Chem B. 2008 Oct 23;112(42):13252-7. doi: 10.1021/jp804980a. Epub 2008 Sep 27. PMID: 18821785.
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Photothermal initiation of hybrid organic/inorganic metastable interstitial composites: synergistic effects on the dynamics of energy release.

The journal of physical chemistry. A

Mileham ML, Park CD, van de Burgt LJ, Kramer MP, Stiegman AE.
PMID: 18942803
J Phys Chem A. 2008 Dec 11;112(49):12568-71. doi: 10.1021/jp8064344.

The organic high-energy material pentaerythritol tetranitrate (PETN) was incorporated at low concentrations into Al (100 nm)/Fe(2)O(3) metastable intersitital composites (MIC) to form a hybrid organic/inorganic high-energy material. Studies of the dynamics of energy release were carried out by initiating...

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Mileham ML, Park CD, van de Burgt LJ, et al. Photothermal initiation of hybrid organic/inorganic metastable interstitial composites: synergistic effects on the dynamics of energy release. J Phys Chem A. 2008;112(49):12568-71doi: 10.1021/jp8064344.
Mileham, M. L., Park, C. D., van de Burgt, L. J., Kramer, M. P., & Stiegman, A. E. (2008). Photothermal initiation of hybrid organic/inorganic metastable interstitial composites: synergistic effects on the dynamics of energy release. The journal of physical chemistry. A, 112(49), 12568-71. https://doi.org/10.1021/jp8064344
Mileham, Melissa L, et al. "Photothermal initiation of hybrid organic/inorganic metastable interstitial composites: synergistic effects on the dynamics of energy release." The journal of physical chemistry. A vol. 112,49 (2008): 12568-71. doi: https://doi.org/10.1021/jp8064344
Mileham ML, Park CD, van de Burgt LJ, Kramer MP, Stiegman AE. Photothermal initiation of hybrid organic/inorganic metastable interstitial composites: synergistic effects on the dynamics of energy release. J Phys Chem A. 2008 Dec 11;112(49):12568-71. doi: 10.1021/jp8064344. PMID: 18942803.
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Biodegradation of Glycerol Trinitrate and Pentaerythritol Tetranitrate by Agrobacterium radiobacter.

Applied and environmental microbiology

White GF, Snape JR, Nicklin S.
PMID: 16535244
Appl Environ Microbiol. 1996 Feb;62(2):637-42. doi: 10.1128/aem.62.2.637-642.1996.

Bacteria capable of metabolizing highly explosive and vasodilatory glycerol trinitrate (GTN) were isolated under aerobic and nitrogen-limiting conditions from soil, river water, and activated sewage sludge. One of these strains (from sewage sludge) chosen for further study was identified...

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White GF, Snape JR, Nicklin S. Biodegradation of Glycerol Trinitrate and Pentaerythritol Tetranitrate by Agrobacterium radiobacter. Appl Environ Microbiol. 1996;62(2):637-42doi: 10.1128/aem.62.2.637-642.1996.
White, G. F., Snape, J. R., & Nicklin, S. (1996). Biodegradation of Glycerol Trinitrate and Pentaerythritol Tetranitrate by Agrobacterium radiobacter. Applied and environmental microbiology, 62(2), 637-42. https://doi.org/10.1128/aem.62.2.637-642.1996
White, G F, et al. "Biodegradation of Glycerol Trinitrate and Pentaerythritol Tetranitrate by Agrobacterium radiobacter." Applied and environmental microbiology vol. 62,2 (1996): 637-42. doi: https://doi.org/10.1128/aem.62.2.637-642.1996
White GF, Snape JR, Nicklin S. Biodegradation of Glycerol Trinitrate and Pentaerythritol Tetranitrate by Agrobacterium radiobacter. Appl Environ Microbiol. 1996 Feb;62(2):637-42. doi: 10.1128/aem.62.2.637-642.1996. PMID: 16535244; PMCID: PMC1388782.
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Direct detection of explosives on solid surfaces by mass spectrometry with an ambient ion source based on dielectric barrier discharge.

Journal of mass spectrometry : JMS

Na N, Zhang C, Zhao M, Zhang S, Yang C, Fang X, Zhang X.
PMID: 17618527
J Mass Spectrom. 2007 Aug;42(8):1079-85. doi: 10.1002/jms.1243.

Trace amounts of explosives on solid surfaces were detected by mass spectrometry at ambient conditions with a new technique termed dielectric barrier discharge ionization (DBDI). By the needle-plate discharge mode, a plasma discharge with energetic electrons was generated, which...

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Na N, Zhang C, Zhao M, et al. Direct detection of explosives on solid surfaces by mass spectrometry with an ambient ion source based on dielectric barrier discharge. J Mass Spectrom. 2007;42(8):1079-85doi: 10.1002/jms.1243.
Na, N., Zhang, C., Zhao, M., Zhang, S., Yang, C., Fang, X., & Zhang, X. (2007). Direct detection of explosives on solid surfaces by mass spectrometry with an ambient ion source based on dielectric barrier discharge. Journal of mass spectrometry : JMS, 42(8), 1079-85. https://doi.org/10.1002/jms.1243
Na, Na, et al. "Direct detection of explosives on solid surfaces by mass spectrometry with an ambient ion source based on dielectric barrier discharge." Journal of mass spectrometry : JMS vol. 42,8 (2007): 1079-85. doi: https://doi.org/10.1002/jms.1243
Na N, Zhang C, Zhao M, Zhang S, Yang C, Fang X, Zhang X. Direct detection of explosives on solid surfaces by mass spectrometry with an ambient ion source based on dielectric barrier discharge. J Mass Spectrom. 2007 Aug;42(8):1079-85. doi: 10.1002/jms.1243. PMID: 17618527.
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Bipolar ionization source for ion mobility spectrometry based on vacuum ultraviolet radiation induced photoemission and photoionization.

Analytical chemistry

Chen C, Dong C, Du Y, Cheng S, Han F, Li L, Wang W, Hou K, Li H.
PMID: 20397639
Anal Chem. 2010 May 15;82(10):4151-7. doi: 10.1021/ac100342y.

A novel bipolar ionization source based on a commercial vacuum-UV Kr lamp has been developed for ion mobility spectrometry (IMS), which can work in both negative and positive ion mode. Its reactant ions formed in negative ion mode were...

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Chen C, Dong C, Du Y, et al. Bipolar ionization source for ion mobility spectrometry based on vacuum ultraviolet radiation induced photoemission and photoionization. Anal Chem. 2010;82(10):4151-7doi: 10.1021/ac100342y.
Chen, C., Dong, C., Du, Y., Cheng, S., Han, F., Li, L., Wang, W., Hou, K., & Li, H. (2010). Bipolar ionization source for ion mobility spectrometry based on vacuum ultraviolet radiation induced photoemission and photoionization. Analytical chemistry, 82(10), 4151-7. https://doi.org/10.1021/ac100342y
Chen, Chuang, et al. "Bipolar ionization source for ion mobility spectrometry based on vacuum ultraviolet radiation induced photoemission and photoionization." Analytical chemistry vol. 82,10 (2010): 4151-7. doi: https://doi.org/10.1021/ac100342y
Chen C, Dong C, Du Y, Cheng S, Han F, Li L, Wang W, Hou K, Li H. Bipolar ionization source for ion mobility spectrometry based on vacuum ultraviolet radiation induced photoemission and photoionization. Anal Chem. 2010 May 15;82(10):4151-7. doi: 10.1021/ac100342y. PMID: 20397639.
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Effect of Zn doping on the sublimation rate of pentaerythritol tetranitrate using atomic force microscopy.

Scanning

Mridha S, Weeks BL.
PMID: 19908225
Scanning. 2009 Sep-Oct;31(5):181-7. doi: 10.1002/sca.20158.

A series of Zn ion-doped pentaerythritol tetranitrate (PETN) nanoislands in the form of thin films were prepared on Si substrates using spin coating. The effect of Zn concentrations on the sublimation energy was investigated by atomic force microscopy (AFM)....

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Mridha S, Weeks BL. Effect of Zn doping on the sublimation rate of pentaerythritol tetranitrate using atomic force microscopy. Scanning. 2009;31(5):181-7doi: 10.1002/sca.20158.
Mridha, S., & Weeks, B. L. (2009). Effect of Zn doping on the sublimation rate of pentaerythritol tetranitrate using atomic force microscopy. Scanning, 31(5), 181-7. https://doi.org/10.1002/sca.20158
Mridha, Subrata, and Weeks, Brandon L. "Effect of Zn doping on the sublimation rate of pentaerythritol tetranitrate using atomic force microscopy." Scanning vol. 31,5 (2009): 181-7. doi: https://doi.org/10.1002/sca.20158
Mridha S, Weeks BL. Effect of Zn doping on the sublimation rate of pentaerythritol tetranitrate using atomic force microscopy. Scanning. 2009 Sep-Oct;31(5):181-7. doi: 10.1002/sca.20158. PMID: 19908225.
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Asymmetric Reduction of Activated Alkenes by Pentaerythritol Tetranitrate Reductase: Specificity and Control of Stereochemical Outcome by Reaction Optimisation.

Advanced synthesis & catalysis

Fryszkowska A, Toogood H, Sakuma M, Gardiner JM, Stephens GM, Scrutton NS.
PMID: 20396613
Adv Synth Catal. 2009 Nov;351(17):2976-2990. doi: 10.1002/adsc.200900603.

We show that pentaerythritol tetranitrate reductase (PETNR), a member of the 'ene' reductase old yellow enzyme family, catalyses the asymmetric reduction of a variety of industrially relevant activated alpha,beta-unsaturated alkenes including enones, enals, maleimides and nitroalkenes. We have rationalised...

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Fryszkowska A, Toogood H, Sakuma M, et al. Asymmetric Reduction of Activated Alkenes by Pentaerythritol Tetranitrate Reductase: Specificity and Control of Stereochemical Outcome by Reaction Optimisation. Adv Synth Catal. 2009;351(17):2976-2990doi: 10.1002/adsc.200900603.
Fryszkowska, A., Toogood, H., Sakuma, M., Gardiner, J. M., Stephens, G. M., & Scrutton, N. S. (2009). Asymmetric Reduction of Activated Alkenes by Pentaerythritol Tetranitrate Reductase: Specificity and Control of Stereochemical Outcome by Reaction Optimisation. Advanced synthesis & catalysis, 351(17), 2976-2990. https://doi.org/10.1002/adsc.200900603
Fryszkowska, Anna, et al. "Asymmetric Reduction of Activated Alkenes by Pentaerythritol Tetranitrate Reductase: Specificity and Control of Stereochemical Outcome by Reaction Optimisation." Advanced synthesis & catalysis vol. 351,17 (2009): 2976-2990. doi: https://doi.org/10.1002/adsc.200900603
Fryszkowska A, Toogood H, Sakuma M, Gardiner JM, Stephens GM, Scrutton NS. Asymmetric Reduction of Activated Alkenes by Pentaerythritol Tetranitrate Reductase: Specificity and Control of Stereochemical Outcome by Reaction Optimisation. Adv Synth Catal. 2009 Nov;351(17):2976-2990. doi: 10.1002/adsc.200900603. PMID: 20396613; PMCID: PMC2854813.
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Showing 1 to 12 of 136 entries