Li@C60 and Li@C70 can be prepared and thus, their calculations at higher levels of theory are also of interest. In the report, the computations are carried out on Li@C60, Li2@C60 and Li3@C60 with the B3LYP density-functional theory treatment in the s...
An efficient numerical calculation method of stray-field loss is investigated for typical magnetic load components (grain-oriented silicon steel sheets (GO), magnetic steel plate, and combined components of both materials) under non-sinusoidal excita...
Due to a significant and prolific activity in the field of design and synthesis of new energetic molecules, it becomes increasingly difficult to introduce new explosophore structures with attractive properties. In this work, we synthesized a trans-bi...
The microwave (MW)-assisted direct esterification of certain P-acids is a green method. Quantum chemical calculations revealed that the activation enthalpy (ΔH#) for the exothermic monoalkylphosphate → dialkylphosphate transformation was o...
It is an arduous and meaningful challenge to design and develop new energetic materials with lower sensitivity and higher energy. How to skillfully combine the characteristics of low sensitivity and high energy is the key problem in designing new ins...
The synthesis of 5-nitro-2-nitratomethyl-1,2,3,4-tetrazole (4) and its full characterization are given here. Compound 4 was synthesized through the nitration of 5-nitro-2-hydroxymethyl-tetrazole (3) with fuming nitric acid and acetic anhydride and it...
Co-crystallization is an elegant technique to tune the physical properties of crystalline solids. In the field of energetic materials, co-crystallization is currently playing an important role in the engineering of crystals with improved performance....
Plastic flow in body-centered cubic (bcc) alloys is governed by the thermally-activated motion of screw dislocations in close-packed planes. In bcc interstitial solid solutions, solute diffusion can occur at very fast rates owing to low migration ene...
The aim of the study is to draw attention to the fact that reducing methane and nitrous oxide emissions as a result of traditional manure storage for several months in a pile is not only a non-ecological solution, but also unprofitable. A solution th...
Phenylketonuria (PKU) is a rare metabolic disease caused by variations in a human gene, PAH, encoding phenylalanine hydroxylase (PAH), and the enzyme converting the essential amino acid phenylalanine into tyrosine. Many PKU-causing variations comprom...
It is well-known that the P-acids including phosphonic acids resist undergoing direct esterification. However, it was found that a series of alkylphoshonic acids could be involved in monoesterification with C2–C4 alcohols under microwave (MW) irradia...
The title compound was synthesized and characterized by IR and NMR spectroscopy and single crystal X-ray diffraction. The analysis of the crystal packing of the title compound and its analog, bearing a nitro group instead of a nitrile one, allowed a...
The main goal of the publication was to show the differences in profit when using manure directly as fertilizer (after the storage period) or as a substrate for biogas plants with a cogeneration unit, and then using the digestate for fertilization pu...
The aim of the publication was to analyze investments in biogas plants with a cogeneration unit for an average size dairy farm. The basis for the calculation was the use of cow manure as the only substrate in methane fermentation. The economic balanc...
The use of methane fermentation in mesophilic conditions for the energy use of cow manure and additional co-substrates from the farm can bring a small dairy farm (140 dairy cows) financial benefits of up to EUR 114,159 per year. Taking into account t...
The ion pairs [Cs+•TtX3−] (Tt = Pb, Sn, Ge; X = I, Br, Cl) are the building blocks of all-inorganic cesium tetrel halide perovskites in 3D, CsTtX3, that are widely regarded as blockbuster materials for optoelectronic applications such as i...
The relative energetic stability, mechanical properties, and thermodynamic behavior of B2-AlRE (RE = Sc, Y, La-Lu) second phases in Al alloys have been investigated through the integration of first-principles calculations with the quasi-harmonic appr...
Calculations are presented for the encapsulation of two CO2 molecules in the most common C84 fullerenes, producing (CO2)2@
Encapsulations of carbon dioxide into
Adsorption of hydrogen on Al(111), Cu(111), Mg(0001), and Ti(0001) surfaces have been investigated by means of first principles calculation. The calculation of surface energy indicates that Mg(0001) is the most stable surface, while Ti(0001) is the m...
Intrinsic point defects in NpO2 significantly impact its chemical properties, but their formation mechanisms are not fully understood. Using first-principles plane-wave pseudopotential methods, this study systematically investigates the formation pro...
Energetic salts based on pentazolate anion (cyclo-N5−) have attracted much attention due to their high nitrogen contents. However, it is an enormous challenge to efficiently screen out an appropriate cation that can match well with cyclo-N5&min...
The five-membered fused six-membered nitrogen heteroaromatic ring system is a crucial skeleton in the design and synthesis of energetic compounds. Based on this skeleton, many high-performance energetic compounds have been synthesized. However, to da...
Regarding the current state of the art on the utilization of zeolites in industry, the application of zeolites as an additive to eco-friendly energetic materials indicates the innovative character of the present research. One of the most commonly use...
Paper wasps are widely distributed in Europe. They live in the warm Mediterranean, and in the harsh Alpine climate. Some species are very careful in their choice of nesting sites to ensure a proper development of the brood. We investigated microclima...
The composition dependence of glass forming ability in the ternary Al-Cu-Y system is predicted by thermodynamic calculations based on the Miedema’s model and Alonso’s method. By comparing the relative energetic status of the amorphous phase versus th...
Rearrangement reactions are efficient strategies in organic synthesis and contribute enormously to the development of energetic materials. Here, we report on the preparation of a fused energetic structure of 7-nitro-3,5-dihydro-4H-pyrazolo[4,3-d][1,2...
The energetic study of 6-hydroxy-1-indanone and 7-hydroxy-1-indanone was performed using experimental techniques and computational calculations. The enthalpies of combustion and sublimation of the two compounds were determined and allowed to derive t...
This paper analyzes the structural, energetic and mechanical properties of carbon dioxide hydrate clathrates calculated using finite cluster and periodic ab initio density-functional theory methodologies. Intermolecular interactions are described by...
A convenient method to access the above perchlorates has been developed, based on the cyclocondensation of 3-aminofurazans with 1,3-diketones in the presence of HClO4. All compounds were fully characterized by multinuclear NMR spectroscopy and X-ray...
Nonnative interactions cause energetic frustrations in protein folding and were found to dominate key events in folding intermediates. However, systematically characterizing energetic frustrations that are caused by nonnative intra-residue interactio...
In this work, we consider low-enthalpy polymorphs of ice, predicted previously using a modified basin-hopping algorithm for crystal-structure prediction with the TIP4P empirical potential at three pressures (0, 4 and 8 kbar). We compare and (re)-rank...
This study aims to analyze the economic and environmental sustainability of a case study of an energy power plant that produces electricity from pruning residues of olive groves from nine municipalities in southern Italy. To assess the economic susta...
The synthesis of energetic metal–organic frameworks (EMOFs) with one-dimensional, two-dimensional and three-dimensional structures is an effective strategy for developing new-generation high-energy-density and insensitive materials. The basic p...
Solar and wind energy systems, without storage, cannot satisfy variable load demands, but their combined use can help to solve the problem of the balance between generation and consumption. Energetic complementarity studies are useful to evaluate the...
In order to synthesize a novel two-dimensional energetic material, nitrated graphene oxide (NGO) was prepared by the nitrification of graphite oxide to make a functional modification. Based on the morphological characterization, the NGO has a greater...
The article compares the energetic qualities of fuels from waste with hard coal. A cogeneration system has been modeled based on the organic Rankine cycle (ORC) powered by the investigated fuels in order to identify possibilities as well as problems...
Using the particle swarm optimization technique, we proposed a cubic superhard phase of C3N (c-C3N) with an estimated Vicker’s hardness of 65 GPa, which is more energetically favorable than the recently proposed o-C3N. The c-C3N is the most stable ph...
First-principles calculations of the stability, electronic, and magnetic properties of full-Heusler compound V2FeSi and Fe2VSi in regular (
The structural and energetic properties of small silver clusters Ag
In this article, Bi2O3/Al high-density energetic composites with a core-shell structure were prepared by a two-step ball milling method using a common planetary ball milling instrument, and their morphology, structure, and properties were characteriz...
The focus of energetic materials is on searching for a high-energy, high-density, insensitive material. Previous investigations have shown that 3D energetic metal–organic frameworks (E-MOFs) have great potential and advantages in this field. A nitrog...
Wollastonite (CaSiO3) is an important mineral that is widely used in ceramics and polymer industries. Defect energetics, diffusion of Ca ions and a solution of dopants are studied using atomistic-scale simulation based on the classical pair potential...
Spin-polarized van der Waals corrected density functional theory calculations were applied to Sn–Pt alloys with Pt content ≤ 50% (referred to as low Pt alloys) to evaluate their catalytic activity towards the dehydrogenation of methylcyclohe...
In this study, we investigated the impact of incorporating energetic substituents such as –NO2, –NH2, –Cl, –F, N-methyl-N-nitro (CH3–N–NO2), and picryl on the detonation performance and stability of acridone-based...
Developments in the field of nanostructures open new ways for designing and manufacturing innovative materials. Here, we focused on new original ways of calculating energy changes during the substitution of foreign ions into the structure of apatites...
We investigate covalent bond healing and mechanical property recovery in a cross-linked epoxy vitrimer containing disulfide bonds by combining quantum chemical calculations and molecular dynamics simulations. Quantum chemical calculations based on th...
The study presents the compilation of a comprehensive catalog of solar energetic protons (SEPs) in solar cycles (SCs) 23 and 24 (1996–2019) in 10 energy channels from about 20 to 100 MeV based on data from the Energetic and Relativistic Nuclei...
Protein synthesis by the ribosome is coordinated by an intricate series of large-scale conformational rearrangements. Structural studies can provide information about long-lived states, however biological kinetics are controlled by the intervening fr...
The study and better understanding of energetic transient phenomena caused by disturbances occurring on our Sun are of great importance, primarily due to the potential negative effects those events can have on Earth’s environment. Here, we pres...
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