Article
Materials Science, Multidisciplinary
Priyanka Das, Prachi Bhatia, Krishna Pandey, Dheeraj Kumar
Summary: In this study, the properties of 4-azido-3,5-dinitropyrazole were fine-tuned by connecting it to 5-nitramino-1,2,4-oxadiazole moieties and a series of nitrogen-rich energetic salts were synthesized. The physicochemical and energetic properties of these compounds were investigated.
MATERIALS ADVANCES
(2023)
Article
Materials Science, Multidisciplinary
S. Dorovskikh, D. D. Klyamer, A. M. Makarenko, K. Zherikova, A. E. Turgambaeva, Y. Shevtsov, D. B. Kal'nyi, I. K. Igumenov, N. B. Morozova
Summary: In this study, the temperature dependence of the saturated vapor pressure of two crystalline modifications of Co(thd)(3) was determined using a flow technique. The thermolysis and decomposition behavior of Co(thd)(3) in different environments were investigated by in situ mass spectrometry. Co-oxide based materials were synthesized through Pulse-CVD, and their composition and microstructure were studied using various techniques. It was found that the (111)-oriented Co3O4 film exhibited electrochemical stability.
Article
Chemistry, Organic
Prachi Bhatia, Krishna Pandey, Badal Avasthi, Priyanka Das, Vikas D. Ghule, Dheeraj Kumar
Summary: The main challenge in synthesizing high-performing insensitive high-energy density materials (HEDMs) is to balance energy and stability. In this study, we explored the use of 4-hydroxy-3,5-dinitropyrazole- and tetrazole-based scaffolds connected by a N-methylene-C bridge to achieve this equilibrium. The compounds synthesized showed high physical stability and exhibited good energetic performance. By comparing monocationic and dicationic salts, it was found that the salt formation strategy improved the thermal stability and energetic performance of the compounds.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Thermodynamics
Antonio Tripodi, Ilenia Rossetti
Summary: Thermogravimetric analysis applied to liquid binary mixtures can reproduce the entire course of batch distillation with good correlation to vapor-liquid equilibrium compositions, serving as a fast method for distillation design and a complementary tool for DSC boiling-point measurements.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2022)
Article
Chemistry, Physical
Dana O'Connor, Imanuel Bier, Yun-Ting Hsieh, Noa Marom
Summary: This study evaluates the performance of three dispersion-inclusive density functional theory (DFT) methods for energetic materials and finds that the PBE0+MBD method provides the closest results to experimental values for lattice energies. However, the treatment of vibrational and thermal effects needs further improvement.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Review
Chemistry, Multidisciplinary
Anita Sosnowska, Natalia Bulawska, Dominika Kowalska, Tomasz Puzyn
Summary: This study assesses 38 in silico models developed for PFAS, including 22 physicochemical models and 8 toxic and ecotoxic models. Through evaluation based on QMRF, 22 models were identified as scientifically valid and usable for predicting new compounds. The study helps identify remaining gaps and needs in predictive models for PFAS.
Article
Thermodynamics
Aleksey Buzyurov, Ruslan N. Nagrimanov, Dzmitry H. Zaitsau, Timur A. Mukhametzyanov, Amir Abdelaziz, Boris N. Solomonov, Christoph Schick
Summary: In this work, a procedure for vapor pressures determination using fast scanning chip calorimeter was adapted to stagnant gas phase. The validity of this procedure was confirmed by comparing the results with literature data, showing that commercial Flash DSC devices can be used for reliable assessment of vapor pressures in a wide temperature range.
THERMOCHIMICA ACTA
(2021)
Article
Chemistry, Applied
Gennady F. Rudakov, Alexandra I. Kalinichenko, Tu Q. Nguyen, Svetlana S. Zinchenko, Georgij V. Cherkaev, Ivan V. Fedyanin, Valery P. Sinditskii
Summary: Several new energetic low-melting monosubstituted polynitroalkoxy-1,2,4,5-tetrazines have been synthesized and their thermal stability has been investigated. These molecules display good thermal stability, with the dinitro-fluoroethoxy derivative being more stable. The volatility of the compounds increases as the substituents increase.
PROPELLANTS EXPLOSIVES PYROTECHNICS
(2022)
Article
Thermodynamics
Alexander M. Makarenko, Alexandra Yu. Struchevskaya, Denis P. Pishchur, Sergey V. Trubin, Kseniya V. Zherikova
Summary: In this study, a convenient precursor for cerium oxide materials was investigated. The saturated vapor pressure over the solid compound and the thermodynamic properties were measured, including the enthalpy and entropy of sublimation. The relationship between the vapor pressure and temperature was derived. These data can be used to define the temperature range for gas-phase deposition processes.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2023)
Article
Chemistry, Multidisciplinary
Simon M. J. Endrass, Andreas Neuer, Thomas M. Klapoetke, Joerg Stierstorfer
Summary: In this study, 5-Methyl-2,4,6-trinitrobenzene-1,3-diol was synthesized and its vapor pressure was analyzed using the transpiration method. Several energetic coordination compounds of its respective anion were prepared and compared with structurally close styphnate complexes to understand the physiochemical trends. The synthesized compounds were further analyzed by various methods and tested for their sensitivities towards mechanical stimuli and flame behavior.
Article
Environmental Sciences
Sabrina Chee, Kelley Barsanti, James N. Smith, Nanna Myllys
Summary: This study explores the critical drivers of new particle formation events in the atmosphere, focusing on acid-base clusters and stable salt formation. Gas-phase acidity was identified as the best predictor of heterodimer stability, and temperature and concentration effects made predicting J(4x4) challenging. A new parameterization involving the normalized heterodimer concentration, Phi, was proposed to accurately estimate J(4x4) in atmospheric models.
ATMOSPHERIC CHEMISTRY AND PHYSICS
(2021)
Article
Thermodynamics
Zhaoshu Chen, Yong Li, Ruohan Zhang, Zhifeng Xin, Jiu Yu, Liqiang Deng, Wenbin Yi
Summary: In this paper, a 2D numerical model was established to investigate the effect of vapor-liquid channel changes in Ultrathin heat pipes (UTHPs) on their thermal performance. The results showed that increasing the proportion of wicks resulted in higher temperature in the evaporation section. The total pressure drop of UTHP was minimum when the wick ratio was 30%.
INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER
(2023)
Article
Engineering, Chemical
Thomas Specht, Hans Hasse, Fabian Jirasek
Summary: In chemical engineering processes, it is often difficult to determine the specific composition of mixtures. A method using NMR experiments has been developed to quantify the group composition of poorly specified mixtures. This method, combined with thermodynamic group-contribution methods, has shown excellent agreement in simulations of fluid separation processes.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Physical
Sijie Song, Songna Zhang, Jia Yao, Haoran Li
Summary: The vaporization enthalpies of the new type of chelate-based ionic liquids ([CnTPP][Cu(F-6-acac)(3)] and [C(n)mim][Cu(F-6-acac)(3)]) were measured, and it was found that they were lower than their non-chelate counterparts. This can be explained by the decrease in Coulomb forces caused by the increase in polar region size due to chelate ions. A comparison between experimental data and calculated data showed clear differences on ChILs. In addition, some physicochemical properties of [CnTPP][Cu(F-6-acac)(3)] were also measured.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Engineering, Electrical & Electronic
Weicheng Qiu, Yanrui Guo, Ruinan Wu, Peisen Li, Jiafei Hu, Junping Peng, Yueguo Hu, Chengxiu Yang, Mengchun Pan
Summary: This paper presents the growth kinetics of large-area twisted bilayer graphene on Ni(111) film by ambient pressure chemical vapor deposition (APCVD) methods. The dominant twist angle of about 22.7 degrees is found to be closely related to the stable energy structure of TBG. This work provides a convenient route for the synthesis of TBG on Ni(111) substrate.
ACS APPLIED ELECTRONIC MATERIALS
(2023)
Article
Thermodynamics
Denis A. Knyazkov, Andrey V. Cherepanov, Vitaly G. Kiselev, Ilya E. Gerasimov, Tina Kasper, Andrey G. Shmakov
Summary: Understanding the ion chemistry in flames is crucial for developing ion sensitive technologies for controlling combustion processes. In this work, the spatial distributions of positive ions in premixed flames of ethylene/oxygen/argon mixtures were measured. A flame sampling molecular beam system coupled with a mass spectrometer was used for the measurement. An updated ion chemistry model was proposed and validated against the experimental profiles. The model was found to reproduce the measured relative abundance of key oxygenated cations but underpredicts the abundance of C3H3+ under fuel-rich conditions. Several aromatic and cyclic cations dominating under fuel-rich conditions were identified.
PROCEEDINGS OF THE COMBUSTION INSTITUTE
(2023)
Review
Thermodynamics
Nobuyoshi Koga, Sergey Vyazovkin, Alan K. Burnham, Loic Favergeon, Nikita Muravyev, Luis A. Perez-Maqueda, Chiara Saggese, Pedro E. Sanchez-Jimenez
Summary: In this review article, the Kinetics Committee of ICTAC provides recommendations for the kinetic analysis of thermal decomposition processes, focusing on inorganic, organic, and polymeric materials, as well as biomass and solid fuels. The article includes a general introduction to the kinetic analysis of thermal decompositions, followed by sections discussing specific materials and respective kinetic approaches. Various kinetic analysis procedures are introduced and explained progressively, providing examples of practical kinetic analysis. These recommendations aim to guide reliable and meaningful kinetic analysis in terms of practical usefulness and physico-chemical significance of the results.
THERMOCHIMICA ACTA
(2023)
Article
Energy & Fuels
Sergey Vyazovkin, Nikita Muravyev
Summary: Many publications in Biomass Conversion and Biorefinery have recently addressed the use of single heating rate methods in pyrolysis data analysis, highlighting their limitations in determining reliable kinetic parameters. The reasons and examples of the failure are briefly discussed and emphasized. The International Confederation for Thermal Analysis and Calorimetry recommends the use of methods employing multiple heating rates for accurate kinetic analyses.
BIOMASS CONVERSION AND BIOREFINERY
(2023)
Article
Chemistry, Multidisciplinary
Alexander V. Shaferov, Sergey T. Arakelov, Fedor E. Teslenko, Alla N. Pivkina, Nikita V. Muravyev, Leonid L. Fershtat
Summary: Liquid energetic fuels with improved properties, synthesized in this study, were evaluated for their physicochemical properties. The results showed that the synthesized compounds had good thermal stabilities and experimental densities. Particularly, the 1,2,5-oxadiazole-based ionic liquids exhibited high combined nitrogen-oxygen contents, detonation velocities comparable to TNT, and better combustion performance than the benchmark compound 2-hydroxyethylhydrazinium nitrate. Due to their hypergolicity with H2O2 in the presence of a catalyst and insensitivity to impact, these synthesized ionic liquids have great application potential for space technologies.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Biochemistry & Molecular Biology
Igor N. Melnikov, Vitaly G. Kiselev, Igor L. Dalinger, Alexey M. Starosotnikov, Nikita V. Muravyev, Alla N. Pivkina
Summary: In this study, the kinetics and mechanism of thermal decomposition for 5,7-dinitrobenzotriazole (DBT) and 4-amino-5,7-dinitrobenzotriazole (ADBT) were investigated. The experimental analysis was complemented by predictive quantum chemical calculations, which provided detailed information on the thermal stability and decomposition mechanisms of DBT and ADBT.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Multidisciplinary
Ekaterina Kosareva, Radmir Gainutdinov, Anna Nikolskaia, Alla N. N. Pivkina, Nikita V. V. Muravyev
Summary: Vaporization is an important aspect of studying energetic materials, and atomic force microscopy (AFM) offers a unique method to track particle volume changes under heating. However, nanoscale structural effects can interfere with sublimation mass loss. This study provides a comprehensive investigation of the sublimation of pentaerythritol tetranitrate (PETN) thin films, considering various measurement parameters, heating techniques, sample compositions, and substrate types. AFM allows precise nanoscale vaporization experiments and can provide reliable estimates of sublimation enthalpy, but sample morphology and concurrent structural transformations should be considered for valid results.
Article
Engineering, Environmental
Nikita Muravyev
Summary: TTTO is one of the most powerful energetic materials synthesized to date. Its thermal decomposition has been studied for the first time, revealing its exceptional thermal stability. Two hypotheses for high energetic materials design are formulated based on the findings.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Thermodynamics
Jie-Yao Lyu, Qiren Zhu, Xin Bai, Xuan Ren, Jing Li, Dongping Chen, Vitaly G. Kiselev, Yang Li, Wenming Yang
Summary: In this study, a detailed chemical kinetic mechanism consisting of 38 species and 131 reactions was developed to describe the initial decomposition process of FOX-7. The results showed that the H-atom transfer to the beta carbon atom followed by the nitro group elimination dominates the initial decomposition. This work provides quantitative predictions of the reaction pathways of gas-phase FOX-7 initial decomposition and serves as a foundation for the development of a fully detailed combustion kinetic mechanism for FOX-7.
COMBUSTION AND FLAME
(2023)
Article
Biochemistry & Molecular Biology
Sergey A. Rzhevskiy, Lidiya I. Minaeva, Maxim A. Topchiy, Igor N. Melnikov, Vitaly G. Kiselev, Alla N. Pivkina, Igor V. Fomenkov, Andrey F. Asachenko
Summary: Here, we present a comprehensive laboratory synthesis of a series of energetic azidonitrate derivatives starting from nitroisobutylglycerol. This protocol allows for the production of high-energy additives in higher yields compared to previous works, using safe and simple operations. Detailed characterization of the physical, chemical, and energetic properties of these compounds was conducted for systematic evaluation and comparison.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Materials Science, Multidisciplinary
Nikita V. Muravyev, Igor N. Melnikov, Dmitry K. Pronkin, Dmitry L. Lipilin, Kyrill Yu. Suponitsky, Aleksei B. Sheremetev, Igor L. Dalinger
Summary: This article reports a high-energy mesoionic liquid, 3-methylazasydnone, that can function as both a monopropellant and in bipropellant systems. It has high density, moderate volatility, good thermal stability, and is insensitive to impact. The computed combustion performance of the liquid propellant is superior to a benchmark energetic ionic liquid. Overall, 3-methylazasydnone is a promising functional material for green liquid mono- and bipropellants.
ACS MATERIALS LETTERS
(2023)
Article
Chemistry, Inorganic & Nuclear
Margarita A. A. Epishina, Alexander S. S. Kulikov, Ivan V. V. Ananyev, Aleksei A. A. Anisimov, Konstantin A. A. Monogarov, Leonid L. L. Fershtat
Summary: In this study, novel melt-castable explosives and energetic plasticizers incorporating a (1,2,3-triazolyl)furazan scaffold enriched with nitro and nitratomethyl explosophoric functionalities were synthesized. The regioisomeric (nitratomethyltriazolyl)furazans with significantly different physicochemical properties were prepared, classifying them as either melt-castable substances or energetic plasticizers. Hirshfeld surface calculations were performed to better understand the relationship between the molecular structure and sensitivity.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Physical
Pham Vu Nhat, Nguyen Thanh Si, Andre Fielicke, Vitaly G. Kiselev, Minh Tho Nguyen
Summary: The geometry of the neutral Au-18 gold cluster was investigated using quantum chemical calculations and far-infrared multiple photon dissociation spectroscopy. Two potential isomers, derived from a star-like Au-17 structure, were identified to contribute to the experimental IR spectrum. The detection of a stable core-shell isomer in the Au-18 cluster is intriguing and has not been found before for small neutral gold clusters. The calculated IR spectra of both isomers agree well with the experimental FIR-MPD spectra.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)