Theoretical simulation study on crystal property and hygroscopicity of ADN doping with nitramine explosives (RDX, HMX, and CL-20)

Lu, Qiangqiang; Xiao, Lei; Wang, Yinglei; Zhang, Guangpu; Hu, Yubing; Chen, Fuyao; Zhao, Fengqi; Yang, Junqing; Jiang, Wei; Hao, Gazi

doi:10.1007/s00894-022-05200-0

Cited by 12 publications

(4 citation statements)

References 43 publications

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“…Although both crystal forms are very stable, interestingly, the maximum mass change for Form I is about 0.06%, and the maximum mass change for Form II (0.12%) is about twice that of Form I. Hygroscopicity is not only related to defects and impurities, but is also mainly because of the inherent properties of the solid-state drug surface. , Morphology characterization and molecular arrangement simulations were performed to explore the difference in the morphology and surface between Forms I and II. The SEM photographs exhibit that Forms I and II possess their unique crystal habits and appear as polygonal prism and stratiform morphologies, respectively (Figure ).…”

Section: Results and Discussionmentioning

confidence: 99%

Toltrazuril Polymorphs and the Effect on Hygroscopicity and Dissolution Rate

Zhang,

Chen,

Lin

et al. 2024

Crystal Growth & Design

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The different arrangement and/or conformation polymorphs frequently generate a pivotal difference in hygroscopicity, stability, and dissolvability. For the purpose of screening the preponderant polymorphs of toltrazuril (Tol) with the desired physicochemical property, two polymorphs (Forms I and II) are screened out, and structure−property relationships are meticulously explored. Interaction energy analyses show that Form II is not stronger than Form I in packing due to the lower intermolecular lattice energy. And the dissolution rate of Form II is higher than that of Form I because the loosened packing in Form II would facilitate diffusion and dissolution. The percentage of mass change of Forms I and II in hygroscopicity at 95% RH is less than 0.2%, and they are both nonhygroscopic crystalline forms. Interestingly, the weight increase of Form II at 95% RH is about twice that of Form I, which might be due to plentiful −CF 3 groups exposed on the facet (001) (about 72% area ratio) of Form II possessed a weakly negatively charged region to capture a few H 2 O molecules in surroundings. Overall, Form II not only exhibits higher solubility and dissolution rate relative to Form I, but also possesses good stability (high temperature, humidity, and light); hence, Form II might be an advantageous candidate crystalline form. This work may provide inspirational thinking for predicting the trends in hygroscopicity and dissolvability of polymorphic APIs and avoiding compromising upcoming pharmaceuticals.

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Section: Results and Discussionmentioning

confidence: 99%

Toltrazuril Polymorphs and the Effect on Hygroscopicity and Dissolution Rate

Zhang,

Chen,

Lin

et al. 2024

Crystal Growth & Design

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“…To better illustrate the catalytic mechanism, we based the first step of TKX-50 pyrolysis on Materials Studio (MS) software. 45,46 The existing theory of TKX-50 pyrolysis process has the first step of hydrogen transfer. We modeled the process as shown in Fig.…”

Section: Catalysis Mechanismmentioning

confidence: 99%

In situgeneration of a Ti₃C₂T_x(T_x= F, O and OH) MXene decorated CuO nanocomposite with extraordinary catalytic activity for TKX-50 thermal decomposition

Liu

Xuan

et al. 2023

Mater. Chem. Front.

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“…Surface morphology and characteristics of a crystal are fundamentally determined by its facet type and area distribution because functional group distribution, polarity, roughness, and defects on the surface can be predicted by the atomic model of the facets built from the corresponding crystal structure . Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) (cyclotrimethylenetrinitramine) is a kind of elemental energetic material, which has wide applications in mixed explosives due to its high detonation energy, low cost, and good thermal stability. − RDX is also used as additives in solid propellants to enhance the energy of the propellant. − The sensitivity, mechanical properties, and detonation performances of RDX have been found to be significantly affected by its crystal morphology and surface properties. − For example, adhesion measured between the F2314 (fluorinated polymer) binder and the (210), (020), and (002) facets of RDX by the direct tensile experiments were 51, 106, and 152 mJ·m –2 , respectively, demonstrating the anisotropic binding abilities between the F2314 binder and the RDX crystal .…”

Section: Introductionmentioning

confidence: 99%

“…Surface morphology and characteristics of a crystal are fundamentally determined by its facet type and area distribution 1 because functional group distribution, polarity, roughness, and defects on the surface can be predicted by the atomic model of the facets built from the corresponding crystal structure. 2 Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) (cyclotrimethylenetrinitramine) is a kind of elemental energetic material, 3 which has wide applications in mixed explosives due to its high detonation energy, low cost, and good thermal stability. 4−9 RDX is also used as additives in solid propellants to enhance the energy of the propellant.…”

Section: Introductionmentioning

confidence: 99%

Exposed Facets and Surface Properties of Highly Explosive RDX Studied by the Crystal-Face-Indexing Method and Theoretical Calculations

Wei,

Chen,

et al. 2024

Crystal Growth & Design

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The crystal morphology of highly explosive cyclotrimethylenetrinitramine (hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX)) has been characterized by the crystal-face-indexing method in combination with single-crystal X-ray diffraction and rotation imaging techniques. As a result, the morphology importance of the facets in RDX crystals grown in acetone and dimethyl sulfoxide (DMSO) is on the order of (111) ≈ (210) > (021) ≈ (102) > (001) ≈ (010) ≈ (100) and (111) > (210) > (010) > (001) ≈ (021), respectively. Crystal sizes have also been measured along the a-, b-, and c-axes, which show a less-preferred orientation of RDX crystals than octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) crystals. In addition, the {111} and {210} facets show good thermodynamic stability, while the appearance of the other facets is dynamically affected by solution conditions during the growth of RDX crystals from the hundred-micrometer scale to the millimeter scale. After crystal face indexing, surface models were built for the dominant {111} and {210} facets as well as the special {010} facet. On the surface of the {111} facet, the outstanding H and O atoms lead to a regular arrangement of positive and negative charges. For the {210} facet, twisted grooves are observed on the surface in the Connelly surface model. More interestingly, large hollows with dimensions of 11.6 × 11.8 Å2 are generated on the surface of the {010} facet. The high adsorption ability of the hollows to DMSO molecules plays a key role in the enhanced morphology importance of the {010} facet in DMSO, as evidenced by molecular dynamics simulations. All of these results can be applied to the morphology control of energetic crystals and will be a good reference to the interfacial interaction of the RDX crystal in both polymer-bonded explosives (PBXs) and propellants.

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Theoretical simulation study on crystal property and hygroscopicity of ADN doping with nitramine explosives (RDX, HMX, and CL-20)

Cited by 12 publications

References 43 publications

Toltrazuril Polymorphs and the Effect on Hygroscopicity and Dissolution Rate

Toltrazuril Polymorphs and the Effect on Hygroscopicity and Dissolution Rate

In situgeneration of a Ti₃C₂T_x(T_x= F, O and OH) MXene decorated CuO nanocomposite with extraordinary catalytic activity for TKX-50 thermal decomposition

Exposed Facets and Surface Properties of Highly Explosive RDX Studied by the Crystal-Face-Indexing Method and Theoretical Calculations

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Theoretical simulation study on crystal property and hygroscopicity of ADN doping with nitramine explosives (RDX, HMX, and CL-20)

Cited by 12 publications

References 43 publications

Toltrazuril Polymorphs and the Effect on Hygroscopicity and Dissolution Rate

Toltrazuril Polymorphs and the Effect on Hygroscopicity and Dissolution Rate

In situgeneration of a Ti3C2Tx(Tx= F, O and OH) MXene decorated CuO nanocomposite with extraordinary catalytic activity for TKX-50 thermal decomposition

Exposed Facets and Surface Properties of Highly Explosive RDX Studied by the Crystal-Face-Indexing Method and Theoretical Calculations

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In situgeneration of a Ti₃C₂T_x(T_x= F, O and OH) MXene decorated CuO nanocomposite with extraordinary catalytic activity for TKX-50 thermal decomposition