Crystal structure and morphology of β-HMX in acetone: A molecular dynamics simulation and experimental study

Tao, Jun

doi:10.1007/s12039-017-1250-1

Cited by 20 publications

(13 citation statements)

References 32 publications

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“…The above results show that the Dreiding force field with the Gasteiger charge calculation method can well describe the ADN system. HMX has been used as the subject in many MD simulations . Thus, COMPASS Force field is available for the HMX system.…”

Section: Resultsmentioning

confidence: 99%

“…HMX has been used as the subject in many MD simulations. 9 Thus, COMPASS Force field is available for the HMX system. According to the suitable calculation scheme, the solubility parameters of ADN and HMX were calculated (Table 7).…”

Section: ■ Computational Methods and Detailsmentioning

confidence: 99%

“…Furthermore, they explained the crystal morphology of ADN and calculated interaction between solvents and ADN molecules using the Dreiding force field. In recent years, many crystal morphologies have been predicted by the Bravais–Friedel–Donnay–Harker (BFDH) model and growth morphology method. − …”

Section: Introductionmentioning

confidence: 99%

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Molecular Simulation Studies on the Growth Process and Properties of Ammonium Dinitramide Crystal

Chen

et al. 2019

J. Phys. Chem. C

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Ammonium dinitramide (ADN) is an energetic material and an oxidizer. It is a relatively new environmentally friendly oxidizer component of propellant without halogens and carbon elements. However, ADN has high hygroscopicity properties when exposed to high humidity air, restricting its military applications. In this study, the important crystal faces and crystal habit of ADN in a vacuum were predicted. According to the prediction results of ADN crystal habit, the hygroscopicities and sensitivities of ADN crystal faces were investigated and compared to determine total ADN crystal properties. Using the grand canonical Monte Carlo method, the adsorption capacities of water molecules on ADN crystal surfaces were predicted to determine which surface of ADN crystal attracts moisture in air. The solubility parameter of ADN crystal was calculated, and interaction type was investigated to explain ADN dissolution characteristics. Furthermore, the solubility parameter of 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX) was also calculated and compared with experimental values to verify accuracy of the calculation method. Before the calculations of crystal properties and crystal growth were performed, density, crystal parameters, and distribution of bond lengths were calculated and analyzed to obtained precise calculation parameters. In the study of the ADN crystal growth process, calculation models were constructed to investigate the impurity effect, temperature effect, and solvent effect on crystal growth, and molecular dynamics simulations were performed. On the basis of the Burton–Cabrera–Frank spiral growth theory, the adsorption energies of ammonium dinitramide on flat and stepped surfaces were calculated to investigate crystal growth from the viewpoint of thermodynamics.

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Section: Resultsmentioning

confidence: 99%

Section: ■ Computational Methods and Detailsmentioning

confidence: 99%

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Molecular Simulation Studies on the Growth Process and Properties of Ammonium Dinitramide Crystal

Chen

et al. 2019

J. Phys. Chem. C

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“…In particular, the β-HMX single crystals were grown via a recrystallization method, which is proved to efficaciously reduce the impact and friction sensitivities. 38 Moreover, the evolution of optical properties of β-HMX with increasing temperature was investigated. Our work will provide important data support for the optical functions of energetic materials.…”

Section: ■ Introductionmentioning

confidence: 99%

“…So, in this work, we perform the variable-angle SE experiment on the optical properties of β-HMX single crystals with (110) and (011) orientations. In particular, the β-HMX single crystals were grown via a recrystallization method, which is proved to efficaciously reduce the impact and friction sensitivities . Moreover, the evolution of optical properties of β-HMX with increasing temperature was investigated.…”

Section: Introductionmentioning

confidence: 99%

Temperature Evolution of Optical Behaviors of β-HMX Single Crystals from Spectroscopy Ellipsometry

et al. 2021

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We report a spectroscopy ellipsometry study on the optical properties of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (β-HMX) single crystals with different orientations of ( 110) and ( 011). The single crystals with size over 200 μm were grown by solvent evaporation and antisolvent recrystallization methods. The crystallization phase identification was carried out by means of single-crystal X-ray diffraction. Two Lorentz oscillators were introduced to model and extract the optical functions of asprepared β-HMX single crystals. The optical functions from sample to sample show no significant difference, which revels good homogeneity of the recrystallized β-HMX single crystals. The temperature-dependent ellipsometry experiments were performed from 25 to 150 °C. Obvious two-stage variation behavior against temperature of optical functions (n, k), featured Lorentz oscillator-1 parameters, and optical band gap E g reveals the possibility of an electronic phase transition existing in this temperature range. Our work provides a more convenient and effective method for exploring the optical properties of energetic materials, which is of great significance to the performance and detection studies.

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Study on friction and wear properties of cast iron material in line contact condition based on free abrasive grinding experiment

Chang

Chen

et al. 2022

Int J Adv Manuf Technol

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In order to study the friction and wear properties of cast iron in free grinding environment under the condition of line contact. This paper presented a new method to calculate the friction coefficient by measuring the friction torque. Through the self-developed free abrasive grinding experimental device in line contact condition, this work carried out friction and wear experiment with relative speed, load, abrasive particle diameter and abrasive mass fraction as process parameters, and studied the evolution rules of friction coefficient and wear amount of cast iron materials under different process parameters. Based on the response surface method Box-Behnken experimental design, the significance of the experimental results was analyzed, and the prediction model of the friction coefficient and wear amount of cast iron material was established. According to the significance of the prediction model, the influence degree of each process parameter on the friction coefficient and wear amount was revealed. The results showed that under the action of free abrasive, the friction coefficient of cast iron material in line contact with GCr15 is between 0.18 and 0.35. When the experimental time is 1.5h, the removal amount of cast iron material is between 20mg and 65mg. Which is significantly increased compared with that without abrasive and the wearing capacity of cast iron increases with the increase of relative speed, load, abrasive particle diameter and abrasive mass fraction. The friction coefficient had a negative correlation with relative speed, and a positive correlation with abrasive particle diameter and abrasive mass fraction, With the increase of load, the change of friction coefficient decreased first and then increased. The influence degree of each process parameter on the friction coefficient and wear amount of cast iron material: the particle diameter and relative velocity of abrasive were relatively significant, the abrasive mass fraction was the second, and the load was the smallest. Through random experiments, the prediction model of friction coefficient and wearing capacity were verified to be highly accuracy, and could be used to predict the friction and wear performance parameters of cast iron materials in the process of free grinding under the condition of line contact. It provided a certain theoretical basis for the friction and wear behavior of cast iron as a grinding tool material in the grinding process.

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Crystal structure and morphology of β-HMX in acetone: A molecular dynamics simulation and experimental study

Cited by 20 publications

References 32 publications

Molecular Simulation Studies on the Growth Process and Properties of Ammonium Dinitramide Crystal

Molecular Simulation Studies on the Growth Process and Properties of Ammonium Dinitramide Crystal

Temperature Evolution of Optical Behaviors of β-HMX Single Crystals from Spectroscopy Ellipsometry

Study on friction and wear properties of cast iron material in line contact condition based on free abrasive grinding experiment

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