Role of forcefield in density prediction for CHNO explosives

Ghule, Vikas D.; Nirwan, Ayushi

doi:10.1007/s11224-018-1126-0

Cited by 6 publications

(6 citation statements)

References 73 publications

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“…Monte Carlo simulation has been widely adopted to predict crystal structure of a given compound directly from the molecular structure . Besides, the Dreiding force field used here was proved to predict the densities of the explosives with favorable effectiveness . When experimental crystal data is not available for the polymorphs, theoretical predictions can be devoted to explore the most stable molecular packing of the supramolecular synthons.…”

Section: Resultsmentioning

confidence: 99%

“…[44][45][46] Besides, the Dreiding force field used here was proved to predict the densities of the explosives with favorable effectiveness. [47] When experimental crystal data is not available for the polymorphs, theoretical predictions can be devoted to explore the most stable molecular packing of the supramolecular synthons. And for this purpose, eight space groups commonly found in 85% of the organic molecular solids were used to predict the crystal packings of the RDX/solvent synthons.…”

Section: Crystal Packings Of Supramolecular Synthonsmentioning

confidence: 99%

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Application of Molecular Electrostatic Potential Surface to Predict Supramolecular Synthons for RDX/Solvent Cocrystals

Wang

Zhao

Zhu

2019

Crystal Research and Technology

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Cocrystallization has attracted growing interests in the energetic field as it can tune properties by selecting and arranging existing molecules. Herein, the application of molecular electrostatic potential surface to predict supramolecular synthons for 1,3,5‐trinitro‐1,3,5‐triazinane (RDX)/solvent cocrystals is demonstrated. Six RDX/solvent supramolecular synthons are constructed and investigated by density functional theory. The results of Bader's atoms in molecules (AIM) and independent gradient model (IGM) indicate that unconventional CH···O type hydrogen bonds are the main intermolecular interactions between RDX and solvents. The thermodynamic properties are studied to assess the spontaneity of assembly reactions. The most stable packings for the supramolecular synthons of the RDX/solvents are predicted and they present lower sensitivity than RDX. The work may provide valuable insight for the rational design of RDX‐based cocrystals and promote the application of supramolecular chemistry in the field of explosives.

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Section: Resultsmentioning

confidence: 99%

Section: Crystal Packings Of Supramolecular Synthonsmentioning

confidence: 99%

Application of Molecular Electrostatic Potential Surface to Predict Supramolecular Synthons for RDX/Solvent Cocrystals

Wang

Zhao

Zhu

2019

Crystal Research and Technology

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“…Since the selection of force field depends on the type of atoms, hybridization, and chemical bonds in the desired molecule, a particular force field cannot be applied for all classes of energetic compounds. Ghule and Nirwan [21] evaluated the role of various force fields in the crystal packing calculations of 68 explosives containing aromatic and non‐aromatic backbone with explosophoric groups. For 84 % of the explosives with non‐aromatic backbone, the predicted densities with Dreiding force field gave deviations within 5 %.…”

Section: Different Methods For the Estimation Of The Densities Of Orgmentioning

confidence: 99%

Assessment of Recent Researches for Reliable Prediction of Density of Organic Compounds as well as Ionic Liquids and Salts Containing Energetic Groups at Room Temperature

Keshavarz

Makvandi

2020

Propellants Explo Pyrotec

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Organic and ionic compounds containing energetic groups have wide applications in industries because they can release their stored chemical energy upon external stimuli. Many different methods have been developed in recent years for reliable prediction of the densities of these compounds at room temperature because their detonation performance depends strongly on density. This work reviews the best available predictive models for important classes of energetic organic and ionic compounds that reduce the high costs of synthesis and development of the new proposed compounds. The advantages and limitations of different methods are discussed and compared for different kinds of neutral and ionic energetic compounds. Among different approaches, quantum‐chemical methods based on molecular surface electrostatic potential (MESP) and quantitative structure‐property relationship (QSPR) approaches are attractive for scientists and industries in recent years because they can be applied for a wide range of various types of compounds. For 25 neutral energetic organic compounds and 11 energetic ionic compounds where the percentages of deviations of the outputs of quantum‐chemical MESP‐based methods are large, it is shown that the outputs of the best available QSPR methods, which were embedded in new computer code (EMDB_1.0), are more accurate.

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“…Monte Carlo method has been widely used to predict the crystal structure from the molecular structure. [26,27] Dreiding force field has high accuracy [28] in predicting the properties of organic compounds. The obtained polymorphs were fully optimized with symmetry constraints using the DFTB-D3 method.…”

Section: Crystal Structuresmentioning

confidence: 99%

Prediction of the crystal structure and properties of energetic LLM‐105:oxidant cocrystals: A theoretical study

Wang

Zhu

2022

J Chinese Chemical Soc

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The possible molecular packing of energetic LLM‐105:oxidant cocrystals was simulated by Monte Carlo method. Then the crystal structure, electronic properties, intermolecular interactions, and detonation properties of the most stable LLM‐105:oxidant cocrystals (LLM‐105:H2O2, LLM‐105:HNO3 and LLM‐105:HClO4) were systematically studied by periodic density functional theory. The effects of the oxidant molecules on the crystal properties of LLM‐105 were discussed. The type and number of hydrogen bonds increase in the cocrystals compared with the LLM‐105 crystal. The band gaps of the LLM‐105: oxidant cocrystals are larger than that of the LLM‐105 crystal. Besides, the oxidant molecules mainly contribute to the valence band maxima. In the LLM‐105: oxidant cocrystals, the O⋯O interactions increase from H2O2 to HClO4, while the H⋯O interactions weaken. The interactions of H⋯O, N⋯O, O⋯O, and C⋯O type interactions are the main driving force for the formation of the LLM‐105: oxidant cocrystals. The LLM‐105:oxidant cocrystals have better detonation performance than the LLM‐105 crystal. Our results show that the cocrystals composed of the explosive molecule and oxidant molecules are very promising candidates for new energetic materials.

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Role of forcefield in density prediction for CHNO explosives

Cited by 6 publications

References 73 publications

Application of Molecular Electrostatic Potential Surface to Predict Supramolecular Synthons for RDX/Solvent Cocrystals

Application of Molecular Electrostatic Potential Surface to Predict Supramolecular Synthons for RDX/Solvent Cocrystals

Assessment of Recent Researches for Reliable Prediction of Density of Organic Compounds as well as Ionic Liquids and Salts Containing Energetic Groups at Room Temperature

Prediction of the crystal structure and properties of energetic LLM‐105:oxidant cocrystals: A theoretical study

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