A Comparison of Methods To Predict Solid Phase Heats of Formation of Molecular Energetic Salts

2009 ◽  
Vol 113 (1) ◽  
pp. 345-352 ◽  
Author(s):  
Edward F. C. Byrd ◽  
Betsy M. Rice
Keyword(s):  
Solid Phase ◽  
Heats Of Formation ◽  
Comparison Of Methods ◽  
Energetic Salts

Computational Determination of Heats of Formation of Energetic Compounds

1995 ◽  
Vol 418 ◽  
Author(s):  
Peter Politzer ◽  
Jane S. Murray ◽  
M. Edward Grice
Keyword(s):  
Gas Phase ◽  
Density Functional ◽  
Functional Group ◽  
Solid Phase ◽  
Heats Of Formation ◽  
Energetic Compounds ◽  
Phase Data ◽  
Heats Of Vaporization ◽  
Group Effects

AbstractA recently-developed density functional procedure for computing gas phase heats of formation is briefly described and results for several categories of energetic compounds are summarized and discussed. Liquid and solid phase values can be obtained by combining the gas phase data with heats of vaporization and sublimation estimated by means of other relationships. Some observed functional group effects upon heats of formation are noted.

Computational Determination of Nitroaromatic Solid Phase Heats of Formation

2004 ◽  
Vol 15 (5) ◽  
pp. 469-478 ◽  
Author(s):  
Peter Politzer ◽  
Pat Lane ◽  
Monica C. Concha
Keyword(s):  
Solid Phase ◽  
Heats Of Formation

scholarly journals Comparative Theoretical Studies on a Series of Novel Energetic Salts Composed of 4,8-Dihydrodifurazano[3,4-b,e]pyrazine-based Anions and Ammonium-based Cations

Molecules ◽  
2019 ◽  
Vol 24 (18) ◽  
pp. 3213 ◽  
Author(s):  
Binghui Duan ◽  
Ning Liu ◽  
Bozhou Wang ◽  
Xianming Lu ◽  
Hongchang Mo
Keyword(s):  
High Performance ◽  
Density Functional ◽  
Parent Compound ◽  
Impact Sensitivity ◽  
Detonation Performance ◽  
Heats Of Formation ◽  
Detonation Properties ◽  
Detonation Pressure ◽  
Derivative Work ◽  
Energetic Salts

4,8-Dihydrodifurazano[3,4-b,e]pyrazine (DFP) is one kind of parent compound for the synthesis of various promising difurazanopyrazine derivatives. In this paper, eleven series of energetic salts composed of 4,8-dihydrodifurazano[3,4-b,e]pyrazine-based anions and ammonium-based cations were designed. Their densities, heats of formation, energetic properties, impact sensitivity, and thermodynamics of formation were studied and compared based on density functional theory and volume-based thermodynamics method. Results show that ammonium and hydroxylammonium salts exhibit higher densities and more excellent detonation performance than guanidinium and triaminoguanidinium salts. Therein, the substitution with electron-withdrawing groups (–NO2, –CH2NF2, –CH2ONO2, –C(NO2)3, –CH2N3) contributes to enhancing the densities, heats of formation, and detonation properties of the title salts, and the substitution of –C(NO2)3 features the best performance. Incorporating N–O oxidation bond to difurazano[3,4-b,e]pyrazine anion gives a rise to the detonation performance of the title salts, while increasing their impact sensitivity meanwhile. Importantly, triaminoguanidinium 4,8-dihydrodifurazano[3,4-b,e]pyrazine (J4) has been successfully synthesized. The experimentally determined density and H50 value of J4 are 1.602 g/cm3 and higher than 112 cm, which are consistent with theoretical values, supporting the reliability of calculation methods. J4 proves to be a thermally stable and energetic explosive with decomposition peak temperature of 216.7 °C, detonation velocity 7732 m/s, and detonation pressure 25.42 GPa, respectively. These results confirm that the derivative work in furazanopyrazine compounds is an effective strategy to design and screen out potential candidates for high-performance energetic salts.

Calculation of heats of sublimation and solid phase heats of formation

1997 ◽  
Vol 91 (5) ◽  
pp. 923-928 ◽  
Author(s):  
PETER POLITZER ◽  
JANE S. MURRAY ◽  
M. EDWARD GRICE ◽  
MICHAEL DESALVO ◽  
EDWARD MILLER
Keyword(s):  
Solid Phase ◽  
Heats Of Formation

Solid-phase immunoelectron microscopy for rapid diagnosis of enteroviruses

1984 ◽  
Vol 42 ◽  
pp. 226-227 ◽  
Author(s):  
K. Pegg-Feige ◽  
F. W. Doane
Keyword(s):  
Electron Microscopy ◽  
Cell Culture ◽  
Immunoelectron Microscopy ◽  
Detection Method ◽  
Solid Phase ◽  
Protein A ◽  
Plant Viruses ◽  
Rapid Diagnosis ◽  
Virus Diagnosis ◽  
Antiviral Antibody

Immunoelectron microscopy (IEM) applied to rapid virus diagnosis offers a more sensitive detection method than direct electron microscopy (DEM), and can also be used to serotype viruses. One of several IEM techniques is that introduced by Derrick in 1972, in which antiviral antibody is attached to the support film of an EM specimen grid. Originally developed for plant viruses, it has recently been applied to several animal viruses, especially rotaviruses. We have investigated the use of this solid phase IEM technique (SPIEM) in detecting and identifying enteroviruses (in the form of crude cell culture isolates), and have compared it with a modified “SPIEM-SPA” method in which grids are coated with protein A from Staphylococcus aureus prior to exposure to antiserum.

Application of solid-phase immune electron microscopy to study physical and stability characteristics of enterically transmitted non-a, non-b hepatitis virus

1988 ◽  
Vol 46 ◽  
pp. 80-81
Author(s):  
Charles D. Humphrey ◽  
E. H. Cook ◽  
Karen A. McCaustland ◽  
Daniel W. Bradley
Keyword(s):  
Electron Microscopy ◽  
Hepatitis A ◽  
Hepatitis A Virus ◽  
Solid Phase ◽  
Etiologic Agent ◽  
World Health ◽  
Health Concern ◽  
Morphological Identification ◽  
Immune Electron Microscopy

Enterically transmitted non-A, non-B hepatitis (ET-NANBH) is a type of hepatitis which is increasingly becoming a significant world health concern. As with hepatitis A virus (HAV), spread is by the fecal-oral mode of transmission. Until recently, the etiologic agent had not been isolated and identified. We have succeeded in the isolation and preliminary characterization of this virus and demonstrating that this agent can cause hepatic disease and seroconversion in experimental primates. Our characterization of this virus was facilitated by immune (IEM) and solid phase immune electron microscopic (SPIEM) methodologies.Many immune electron microscopy methodologies have been used for morphological identification and characterization of viruses. We have previously reported a highly effective solid phase immune electron microscopy procedure which facilitated identification of hepatitis A virus (HAV) in crude cell culture extracts. More recently we have reported utilization of the method for identification of an etiologic agent responsible for (ET-NANBH).

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