Unified non-fitting formulation representation of thermodynamic properties for diatomic substances

Ding, Qun-Chao; Jia, Chun‐Sheng; Wang, Chao‐Wen; Peng, Xiaolong; Zhang, Liehui; Jiang, Rui; Zhu, Shenglong; Yuan, Hua; Tang, Huiying

doi:10.1016/j.molliq.2022.121088

Cited by 26 publications

(3 citation statements)

References 39 publications

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“…The bond-linked diatomic energy is mainly used to reflect the strength of the bond. The higher the bond-linked diatomic energy, the stronger the bond, the lower the sensitivity of the energy-containing material, and the better the safety [46]. The bond-linked diatomic energy (E N-N ) is calculated as follows:…”

Section: Bonded Diatomic Action Energymentioning

confidence: 99%

Simulation of Internal Defects in TKX-50 Crystals

Qiu

Zhao

et al. 2023

Materials

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1,1′-Dihydroxy-5,5′-bi-tetrazolium dihydroxylamine salt (TKX-50) is a new type of high-energy low-sense explosive with great application value, but TKX-50 made directly from the reaction has problems such as irregular crystal morphology and relatively large length-diameter, and these factors seriously affect the sensitivity of TKX-50 and limit its large-scale application. The internal defects of TKX-50 crystals have a great influence on their weakness, and studying its related properties is of great theoretical significance and application value. To further investigate the microscopic properties of TKX-50 crystals and to explore the connection between microscopic parameters and macroscopic susceptibility, this paper reports the use of molecular dynamics simulations to construct TKX-50 crystal scaling models with three types of defects—vacancy, dislocation and doping—and conducts molecular dynamics simulations. The influence of TKX-50 crystal defects on the initiation bond length, density, bonding diatomic interaction energy, and cohesive energy density of the crystal was obtained. The simulation results show that the models with a higher bond length of the initiator bond and higher percentage activated the initiator’s N-N bond and lowered the bond-linked diatomic energy, cohesive energy density, and density corresponding to higher crystal sensitivities. This led to a preliminary connection between TKX-50 microscopic model parameters and macroscopic susceptibility. The results of the study can provide a reference for the design of subsequent experiments, and the research method can be extended to the research work on other energy-containing materials.

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Section: Bonded Diatomic Action Energymentioning

confidence: 99%

Simulation of Internal Defects in TKX-50 Crystals

Qiu

Zhao

et al. 2023

Materials

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“…Some known exponential potentials can also be transformed into a hyperbolic potential model, which can help understand quantum systems' natural dynamics [64][65][66][67][68][69][70][71][72][73][74][75][76]. For instance, the thermodynamic properties of some molecules have been successfully predicted using the improved Rosen-Morse potential and the Fu-Wang-Jia potential to describe the internal vibrations of molecules [77][78][79][80][81][82].…”

Section: Introductionmentioning

confidence: 99%

Generalised tanh-shaped hyperbolic potential: Klein–Gordon equation's bound state solution

Badalov

2023

Commun. Theor. Phys.

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The development of potential theory heightens the understanding of fundamental interactions in quantum systems. In this paper, the bound state solution of the modified radial Klein-Gordon equation is presented for generalised tanh-shaped hyperbolic potential from the Nikiforov-Uvarov method. The resulting energy eigenvalues and corresponding radial wave functions are expressed in terms of the Jacobi polynomials for arbitrary $l$ states. It is also demonstrated that energy eigenvalues strongly correlate with potential parameters for quantum states. Considering particular cases, the generalised tanh-shaped hyperbolic potential and its derived energy eigenvalues exhibit good agreement with the reported findings. Furthermore, the rovibrational energies are calculated for three representative diatomic molecules, namely $\rm{H_{2}}$, $\rm{HCl}$ and $\rm{O_{2}}$. The lowest excitation energies are in perfect agreement with experimental results. Overall, the potential model is displayed to be a viable candidate for concurrently prescribing numerous quantum systems.

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“…Diatomic oscillators and atomic potential energy functions are important in the subject of molecular spectroscopy and quantum mechanics due to the information they provide about the quantum states of atoms and molecules of interest. For instance, by solving the wave equation within the non-relativistic and relativistic regimes, under potential functions, many physical properties of systems such as optical, magnetic, electrical, thermodynamic and thermo-chemical properties among others have been investigated [ 9 , [16] , [17] , [18] , [19] , [20] , [21] , [22] , [23] , [24] , [25] , [26] , [27] , [28] ].…”

Section: Introductionmentioning

confidence: 99%

Energy eigenvalues and finite-temperature magnetization for the improved Scarf II potential in the presence of external magnetic and Aharonov-Bohm flux fields

Eyube,

Notani,

Onate

et al. 2023

Heliyon

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Unified non-fitting formulation representation of thermodynamic properties for diatomic substances

Cited by 26 publications

References 39 publications

Simulation of Internal Defects in TKX-50 Crystals

Simulation of Internal Defects in TKX-50 Crystals

Generalised tanh-shaped hyperbolic potential: Klein–Gordon equation's bound state solution

Energy eigenvalues and finite-temperature magnetization for the improved Scarf II potential in the presence of external magnetic and Aharonov-Bohm flux fields

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