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First-principles calculations of solid-phase enthalpy of formation of energetic materials [PDF]

Communications Chemistry
The solid-phase enthalpy of formation (∆H f, solid ) of energetic materials was generally predicted from the gas-phase enthalpy of formation (∆H f, gas ) and sublimation enthalpy (∆H sub ).
Lixiang Zhong, Danyang Liu, Maoxin Hu, Xiaoning Yang, Ruibin Liu, Yugui Yao   +5 more
doaj   +2 more sources

Effect of Pyrolysis Reactions on Coal and Biomass Gasification Process

Energies, 2021
Thermodynamic analysis of a gasification process was conducted assuming that it is composed of two successive stages, namely: pyrolysis reaction followed by a stage of gasification reaction.
Tomasz Chmielniak, Leszek Stepien, Marek Sciazko, Wojciech Nowak   +3 more
doaj   +1 more source

Experimental and Theoretical Investigation on the Thermochemistry of 3-Methyl-2-benzoxazolinone and 6-Nitro-2-benzoxazolinone

Molecules, 2021
The determination of the reliable thermodynamic properties of 2-benzoxazolinone derivatives is the main goal of this work. Some correlations are established between the energetic properties determined and the structural characteristics of the title ...
Ana L. R. Silva, Vânia M. S. Costa, Maria D. M. C. Ribeiro da Silva   +2 more
doaj   +1 more source

Thermochemical Study of 1-Methylhydantoin

Molecules, 2022
Using static bomb combustion calorimetry, the combustion energy of 1-methylhydantoin was obtained, from which the standard molar enthalpy of formation of the crystalline phase at T = 298.15 K of the compound studied was calculated.
Juan M. Ledo, Henoc Flores, Fernando Ramos, Elsa A. Camarillo   +3 more
doaj   +1 more source

Enthalpy of Formation of Polycyclic Aromatic Hydrocarbons and Heterocyclic Aromatic Compounds [PDF]

ACS Omega
Umut Çilesiz, Eren Yaşar Sincer, Burcu Dedeoglu, Viktorya Aviyente   +3 more
doaj   +2 more sources

Thermodynamic properties of temozolomide in crystalline and gaseous aggregate states

Журнал Белорусского государственного университета: Химия, 2022
Temozolomide (4-methyl-5-oxo-2,3,4,6,8-pentazabicyclo[4,3,0]nona-2,7,9-triene-9-carboxamide) is an active component of antitumor immunosuppressive alkylating drugs, and it used largely for the treatment of various types of malignant tumors, including ...
Yana N. Yurkshtovich, Andrey V. Blokhin
doaj   +1 more source

Determination and Analysis of Thermodynamic Properties of Methyl Methylanthranilate Isomers

Molecules, 2023
The enthalpies of formation in the gaseous phase of methyl 3-methylanthranilate and methyl 5-methylanthranilate were determined from experimental measurements of the corresponding standard energies of combustion, obtained from combustion calorimetry, and
Carlos A. O. Silva, Vera L. S. Freitas, Maria D. M. C. Ribeiro da Silva   +2 more
doaj   +1 more source

Enthalpy of formation of sodium bis(oxalato)cuprate(II) dihydrate

Chemical Thermodynamics and Thermal Analysis, 2023
The thermal decomposition pathways of the mineral wheatleyite (sodium bis(oxalato)cuprate(II) dihydrate, Na2Cu(C2O4)2⋅2H2O) have not been established with certainty and the enthalpy of formation of wheatleyite has not been reported.
Ibrahim Y. AbuNada, Sarah B. Howard, Isatu Kamara, Adam D. Taylor, Barbara A. Reisner, Xiaofeng Hu, Thomas C. DeVore   +6 more
doaj   +1 more source

Energetic Effects in Methyl- and Methoxy-Substituted Indanones: A Synergistic Experimental and Computational Study

Applied Sciences, 2023
This experimental and computational study on the energetic properties of 2-methyl-, 3-methyl-, 4-methoxy- and 5-methoxy-indanones has been carried out using mostly calorimetric techniques and a suitable computational approach.
Ana L. R. Silva, Gastón P. León, Maria D. M. C. Ribeiro da Silva   +2 more
doaj   +1 more source

Enthalpy of Formation of the Nitrogen-Rich Salt Guanidinium 5,5′-Azotetrazolate (GZT) and a Simple Approach for Estimating the Enthalpy of Formation of Energetic C, H, N, O Salts

Thermo, 2023
The discrepancy between the calculated (CBS-4M/Jenkins) and experimentally determined enthalpies of formation recently reported for the 2:1 salt TKX-50 raised the important question of whether the enthalpies of formation of other 2:1 C, H, N, O salts ...
Ana L. R. Silva, Gastón P. León, Maria D. M. C. Ribeiro da Silva, Thomas M. Klapötke, Jelena Reinhardt   +4 more
doaj   +1 more source