Impact sensitivity and moisture adsorption on the surface of CL-20/TNT cocrystal by molecular dynamics simulation

Sha, Yu; Zhang, Xiaobing

doi:10.1016/j.apsusc.2019.03.231

Cited by 18 publications

(7 citation statements)

References 28 publications

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“…The design and preparation of high-energy density materials (HEDMs) with desired properties is one of the hotspots in the research of energetic materials. , Many experimental and theoretical studies have been devoted to improving the performance of energetic materials by exploring a variety of new strategies. − However, it remains a challenge to design and construct energetic crystals with the highest possible energy density and the maximum possible chemical stability owing to the contradictory relationship between power and safety.…”

Section: Introductionmentioning

confidence: 99%

Experimental and Theoretical Study on the Stability of CL-20-Based Host–Guest Energetic Materials

Ding

Tao

et al. 2020

J. Phys. Chem. A

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CL-20-based host−guest complexes are promising energetic materials, which are prepared by embedding small molecules into the crystal lattice cavity of anhydrous CL-20. The structure, interaction, stability, and detonation performance of a series of host−guest complexes were investigated by the combination method of density functional theory and experiment. Both the crystal structure of α-CL-20/H 2 O and α-CL-20/N 2 O revealed by powder X-ray diffraction and the thermal stability order of α-CL-20/N 2 O, α-CL-20/CO 2 , α-CL-20/H 2 O, and α-CL-20/H 2 O 2 measured using a differential scanning calorimeter show excellent accordance between experimental results and simulative predication. Thus, the reliability of the calculation method can be judged by the result of this comparison. The stability of different host−guest structures was compared under vacuum, and the influence of intermolecular interactions on the structural stability was discussed. In view of the various factors affecting the performance of high-energy explosives, such as detonation performance, thermal stability, and density, we conclude that α-CL-20/O 3 could be regarded as a potential target high-energetic compound. On the basis of the above results, this calculation method can provide a theoretical basis for the preparation of CL-20-based host−guest energetic compounds.

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Section: Introductionmentioning

confidence: 99%

Experimental and Theoretical Study on the Stability of CL-20-Based Host–Guest Energetic Materials

Ding

Tao

et al. 2020

J. Phys. Chem. A

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“…Meanwhile, the difficulty of guest molecules escaping depends on the crystal face of the host–guest energetic materials. The growth morphology method was used to calculate morphologically important crystal faces of CL-20/H 2 O, CL-20/H 2 O 2 , CL-20/N 2 O, and CL-20/CO 2 host–guest crystals in vacuum. , Figure shows the calculated morphologically important crystal faces of the four host–guest energetic materials in vacuum. The results show that (002), (111), (102), (020), and (021) are the important crystal faces of the four crystals.…”

Section: Resultsmentioning

confidence: 99%

Comparative Study of Experiments and Calculations on the Guest Molecules’ Escaping Mechanism of CL-20-Based Host–Guest Energetic Materials

Jin

Zhang

et al. 2023

J. Phys. Chem. C

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CL-20-based host−guest energetic materials have high application value in the field of energetic materials. The phase-transition inhibition and stabilization mechanisms of CL-20-based host−guest energetic materials were revealed by combining experiments with molecular dynamics (MD) simulation. Based on the crystal structures, the super-cell models of host−guest energetic materials including CL-20/H 2 O, CL-20/H 2 O 2 , CL-20/N 2 O, and CL-20/CO 2 were constructed. The phase transformation behavior and stability sequence of CL-20-based host−guest energetic materials were investigated using MD integrated with in situ powder X-ray diffraction (PXRD) and differential scanning calorimetry-thermogravimetry (DSC-TG) experiments. The escaping abilities of guest molecules from ( 002), ( 020), ( 021), (102), and (111) crystal faces of CL-20/H 2 O, CL-20/H 2 O 2 , CL-20/N 2 O, and CL-20/CO 2 were evaluated using the target-MD method. It is proposed that the guest molecules could escape from the (002) crystal face more easily than the other faces. The escaping behaviors were studied using MD simulations. Based on the analysis of mean-square displacement (MSD), diffusion coefficients, and binding energies at different temperatures, the thermal stability order of the four CL-20-based host−guest materials was CL-20/CO 2 > CL-20/N 2 O > CL-20/ H 2 O 2 > CL-20/H 2 O. This is consistent with experimental observations by in situ XRD and DSC analyses on these host−guest energetic materials. Meanwhile, by studying the escape paths of guest molecules, it was concluded that the escape method of guest molecules from a CL-20 crystal cell is "jumping" diffusion. By studying the MSD of host molecule CL-20 and the radial distribution function between the host molecule and the guest molecule, the structural stabilization mechanism of host−guest energetic materials was revealed. Our findings will help to reveal the solid-phase-transition inhibition mechanism of host−guest energetic materials and promote the development of host−guest explosives as smart materials.

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“…The radial distribution function (RDF) or pair correlation function has been calculated to describe the strength of the interactions between the urea molecules and adsorbents through q the probability of finding urea molecules at a spherical shell of a certain thickness at a distance (r) from the surface of the nanoparticles 39 . In this analysis, the location of the first peak in the g(r) plot versus distance (r) signifies the intensity of urea molecules adsorption in which the higher maximum value represents the presence of more urea molecules around nanoparticles, indicating more significant adsorption.…”

Section: Resultsmentioning

confidence: 99%

Molecular insight into COF monolayers for urea sorption in artificial kidneys

Jahromi

Khedri

Ghasemi

et al. 2021

Sci Rep

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Urea removal from an aqueous solution is considered a challenge in the biological process. The state of complete kidney destruction is known as an end-stage renal disease (ESRD). Kidney transplant and hemodialysis are the most common methods for confronting ESRD. More recently, wearable artificial kidney (WAK) devices have shown a significant improvement in urea removal performance. However, low efficiency in physical adsorbents is a barrier in developing them. For the first time, the urea adsorption capacity of five types of last-generation covalent organic framework (COF) nanosheets (NSs) was investigated in this study by applying molecular dynamics (MD) simulation tools. To this end, different analyses have been performed to evaluate the performance of each nanoparticle. The MD all-atom (AA) results demonstrated that all introduced COF NSs had urea removal capacity. Among the five NSs, TPA-COF was shown to have the best outcomes. Moreover, coarse-grained (CG) and density functional theory (DFT) simulations were conducted, and the results show that the TPA-COF nanoparticle modified with –OH functional group has even better properties for urea adsorption. The present molecular study sheds new light on COF NSs as an adsorbent for urea removal.

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Impact sensitivity and moisture adsorption on the surface of CL-20/TNT cocrystal by molecular dynamics simulation

Cited by 18 publications

References 28 publications

Experimental and Theoretical Study on the Stability of CL-20-Based Host–Guest Energetic Materials

Experimental and Theoretical Study on the Stability of CL-20-Based Host–Guest Energetic Materials

Comparative Study of Experiments and Calculations on the Guest Molecules’ Escaping Mechanism of CL-20-Based Host–Guest Energetic Materials

Molecular insight into COF monolayers for urea sorption in artificial kidneys

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