Simulation of metastable CL-20 cluster structures

Degtyarenko, N. N.; Katin, Konstantin P.; Maslov, Mikhail M.

doi:10.1134/s1063783414070099

Cited by 18 publications

(9 citation statements)

References 32 publications

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“…These derivatives were chosen because they demonstrate the highest heats of decomposition reactions, detonation velocities, and temperatures among all the other compounds. 15 Corresponding dimers are constructed using the methylene molecular bridges because methylene provides stronger binding than the other possible bridges …”

Section: Resultssupporting

confidence: 81%

“…According to the previous studies, CL‐20 molecules can form covalent dimers via the methylene molecular bridges (see Figure a). Similar dimers can be constructed from the CL‐20 derivatives.…”

Section: Resultsmentioning

confidence: 99%

“…Both pristine and substituted CL‐20s do not have dangling bonds and, therefore, can not form covalent bonds with each other. However, they presumably can form covalent complexes via the methylene “molecular bridges” after detaching several nitro groups . Ab initio calculations confirm that dimers and larger covalent complexes based on CL‐20 molecules are stable, and their stability increases with the effective size of the system .…”

Section: Introductionmentioning

confidence: 90%

“…However, they presumably can form covalent complexes via the methylene "molecular bridges" after detaching several nitro groups. [19] Ab initio calculations confirm that dimers and larger covalent complexes based on CL-20 molecules are stable, and their stability increases with the effective size of the system. [20,21] Such complexes have higher densities in comparison with the molecular crystals due to the shorter distances between the CL-20 cages.…”

Section: Introductionmentioning

confidence: 99%

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Kinetic Stability and Reactivity of Silicon and Fluorine‐Containing CL‐20 Derivatives

Katin¹,

Javan

Kochaev

et al. 2019

ChemistrySelect

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A CL‐20 based cages in which carbon/oxygen atoms are replaced by silicon/fluorine ones are studied using the ab initio molecular dynamics, density functional theory, and time‐dependent density functional theory. In contrast to the pristine CL‐20, the first step of pyrolysis of these cages is the migration of oxygen/fluorine atoms to silicon. Molecules containing fluorine are unstable at room temperature. The high‐energy silicon‐containing molecule (CSi5H6N12O12) is approximately as stable as pristine CL‐20. Energy barrier preventing its decomposition is about 200 kJ/mol. Energies of the frontier orbitals and reactivity descriptors of CSi5H6N12O12 are very close to the corresponding values of pure CL‐20. All studied cages can form covalent dimers via the methylene molecular bridges. It is found that the reactions of dimerization are exothermic. Dimers’ isomers in which silicon atoms are located closer to the methylene bridges possess lower internal energies. It is found that the mechanisms of dimers’ thermal decomposition are similar to the analog mechanisms of corresponding monomers. Dimerization of the cages results in the redshifts of their ultraviolet spectra.

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Section: Resultssupporting

confidence: 81%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 90%

Section: Introductionmentioning

confidence: 99%

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Kinetic Stability and Reactivity of Silicon and Fluorine‐Containing CL‐20 Derivatives

Katin¹,

Javan

Kochaev

et al. 2019

ChemistrySelect

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“…[28,29]). The parameters' fitting is based on the criterion of the best correspondence between the computed and experimental (not derived from ab initio calculations) values of binding energies, bond lengths and valence angles of several selected small H k C l N m O n molecules.…”

Section: Introductionmentioning

confidence: 97%

Nonorthogonal tight-binding model with H–C–N–O parameterisation

Maslov

Подливаев

Katin

2015

Molecular Simulation

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A parametric nonorthogonal tight-binding model (NTBM1) with the set of parameters for HZCZNZO systems is presented. This model compares well with widely used semi-empirical AM1 and PM3/PM7 models but contains less fitting parameters per atom. All NTBM1 parameters are derived based on a criterion of the best agreement between the calculated and experimental values of bond lengths, valence angles and binding energies for various HZCZNZO molecules. Results for more than 200 chemical compounds are reported. Parameters are currently available for hydrogen, carbon, nitrogen, oxygen atoms and corresponding interatomic interactions. The model has a good transferability and can be used for both relaxation of large molecular systems (e.g., high-molecular compounds or covalent cluster complexes) and long-timescale molecular dynamics simulation (e.g., modelling of thermal decomposition processes). The program package based on this model is available for download at no cost from http://ntbm.info.

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Probing of Neural Networks as a Bridge from Ab Initio Relevant Characteristics to Differential Scanning Calorimetry Measurements of High‐Energy Compounds

Bondarev

Katin²,

Merinov

et al. 2021

Physica Rapid Research Ltrs

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The relationships between the theoretical values calculated using density functional theory and experimental data derived from the differential scanning calorimetry of high‐energy organic compounds are studied. The theoretical values are the number of atoms and bonds of different types and their lengths, minimum eigenfrequencies, atomization energies, ionization potentials, electron affinities, and frontier orbital energies. The experimental data are the amounts of releasing heat (the first peaks higher than 1 kJ g−1) and corresponding temperatures. Neural networks and regression, factor, discriminant, and cluster analysis are applied to find the dependencies between theoretical values and experimental data. It is found that the heat amount cannot be predicted in the general cases, whereas the corresponding temperature can be predicted with a neural network with an accuracy of ≈30 °C. Cluster and discriminant analysis provides the way for the classification of high‐energy compounds into three groups. Some of these groups require particular rules for the prediction of experimental data from the theoretical values.

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Simulation of metastable CL-20 cluster structures

Cited by 18 publications

References 32 publications

Kinetic Stability and Reactivity of Silicon and Fluorine‐Containing CL‐20 Derivatives

Kinetic Stability and Reactivity of Silicon and Fluorine‐Containing CL‐20 Derivatives

Nonorthogonal tight-binding model with H–C–N–O parameterisation

Probing of Neural Networks as a Bridge from Ab Initio Relevant Characteristics to Differential Scanning Calorimetry Measurements of High‐Energy Compounds

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