Molecular Modeling in Crystal Engineering for Processing of Energetic Materials

Bénazet, Stéphane; Jacob, Guy; Pèpe, Gérard

doi:10.1002/prep.200300020

Cited by 12 publications

(8 citation statements)

References 24 publications

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“…The present study uses the GenMol package. − Its integrated universal force field is relevant for any kind and size of molecules, is validated for condensed phases and has numerous crystallographic modules that allow, for instance, to draw the crystal habit, to isolate faces and to run fast docking simulations thanks to a genetic algorithm. The novelty of this work is that it is a first attempt to validate this methodology, many times used for liquid phase crystallization, on supercritical media, i.e.…”

Section: Crystal Habit Prediction: Molecular Modeling Applied To Sulf...mentioning

confidence: 99%

“…This approach helps target the formation of a chosen habit by a modification of the solvent nature or by adding a habit modifier. The modeling part of this study was performed with GenMol. − It allows the prediction of crystal habits from the crystal lattice parameters and the molecular arrangement in the crystal cell, from either the BFDH or the attachment energy models. It also considers the influence of growth media, namely, the effect of solvents or growth inhibitor adsorption onto crystal faces, thanks to adsorption simulations allowing the calculation of crystal–fluid interactions.…”

Section: Introductionmentioning

confidence: 99%

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Prediction of Crystal–Solvent Interactions in a Supercritical Medium: A Possible Way to Control Crystal Habit at High Supersaturations with Molecular Modeling

Clercq

Mouahid

Pèpe

et al. 2020

Crystal Growth & Design

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The purpose of this work is to contribute to a better control of the crystallization process which occurs in a supercritical medium, especially during the Supercritical AntiSolvent (SAS) process. It also aims to improve the prediction of crystal habit, thanks to the use of the molecular modeling software GenMol. The first part of the work was devoted to the crystal modeling of the two main forms of sulfathiazole in vacuo, considering Hartman's attachment energy formalism. The second part considers solvent−crystal interactions throughout adsorption simulations to investigate the effect of growth environments on crystal habits. Lastly, modeling predictions were compared with grown crystals of sulfathiazole, observed after recrystallization with the SAS process from acetonitrile, acetone, tetrahydrofuran and acetic acid solutions. These comparisons demonstrated good predictions of crystal habit taking into consideration the growth environment. Neither carbon dioxide (antisolvent of the SAS process) nor acetonitrile leads to a modification of the isometric, in vacuo predicted habit of both forms. Acetone and tetrahydrofuran adsorb preferentially on some identified faces and lead to flat, leaflike, or tabular crystals. Acetic acid adsorbs on every one of the faces and hinders the phase transition to a more stable form, thus leading to crystals of the least stable, kinetically favored form I. Experimental observations were also rationalized by considering the different possible crystallization pathways, in particular Crystallization by Particle Attachment and Droplet Drying mechanisms occurring in the SAS process. This work confirms that solvent nature is one of the key elements to consider in order to better control the characteristics of particles grown using the SAS process and provides a new method to help to control it.

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Section: Crystal Habit Prediction: Molecular Modeling Applied To Sulf...mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Prediction of Crystal–Solvent Interactions in a Supercritical Medium: A Possible Way to Control Crystal Habit at High Supersaturations with Molecular Modeling

Clercq

Mouahid

Pèpe

et al. 2020

Crystal Growth & Design

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“…Most EM literature refers to these as polymorphs, though technically the α-form is a hemihydrate. The ε-CL-20 form has the highest density (2.04 g/cm 3 ) and greatest stability under ambient conditions, which makes it the preferred phase for high energy applications and therefore the focus of most studies. ,,,− …”

Section: Introductionmentioning

confidence: 99%

Solvent Effects on the Growth Morphology and Phase Purity of CL-20

Urbelis

Swift

2014

Crystal Growth & Design

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The performance and stability of the high energy secondary explosive 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (HNIW, also known as CL-20) can be affected by factors including the phase purity of the bulk material, as well as the particle size, morphology, and defect density of the individual crystallites. Slow evaporation crystallization of CL-20 from 16 different single solvent and co-solvent systems was performed. The phase purity of the bulk material obtained was analyzed by powder X-ray diffraction, optical microscopy, and differential scanning calorimetry. These complementary methods confirmed that under most of the slow evaporation conditions examined, a concomitant mixture of two or more crystalline phases was usually obtained. Numerous individual crystal morphologies were determined using single crystal X-ray goniometry and compared against calculated BFDH morphologies. Examination of the packing interactions in the different CL-20 phases via Hirshfeld surface analysis provides some insight into why concomitant polymorphism is so frequently observed.

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“…S. BØnazet and his co-workers applied molecular modeling to compute the interaction energy between the additive molecule and the HNIW crystal face. Through crystallization experiments of HNIW, three families of crystal growth additives were concluded: the retarding agents, the promoters and the "tailormades" [16]. However, the preparation of insensitive e-HNIW with regular morphology has not been reported yet.…”

Section: Introductionmentioning

confidence: 99%

Effects of Additives on ε‐HNIW Crystal Morphology and Impact Sensitivity

Chen

Jin

et al. 2012

Propellants Explo Pyrotec

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Crystals of γ‐HNIW were transformed into crystals of ε‐HNIW by application of a drowning‐out process in the presence of different additives, namely ethylene glycol, triacetin, and aminoacetic acid. They show different effects on the crystal morphology of ε‐HNIW and cause less angular and more regular structures. Investigation of the sensitivities of the different ε‐HNIW crystals shows that their angles and regularity have an influence on the impact sensitivity. Aminoacetic acid selectively inhibits the growth of individual ε‐HNIW crystal faces to modify the morphology into spherical shape, these ε‐HNIW crystals are of much lower sensitivity, even compared with general RDX and HMX explosives.

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Molecular Modeling in Crystal Engineering for Processing of Energetic Materials

Cited by 12 publications

References 24 publications

Prediction of Crystal–Solvent Interactions in a Supercritical Medium: A Possible Way to Control Crystal Habit at High Supersaturations with Molecular Modeling

Prediction of Crystal–Solvent Interactions in a Supercritical Medium: A Possible Way to Control Crystal Habit at High Supersaturations with Molecular Modeling

Solvent Effects on the Growth Morphology and Phase Purity of CL-20

Effects of Additives on ε‐HNIW Crystal Morphology and Impact Sensitivity

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