Design and Synthesis of Energetic Materials

Fried, Laurence E.; Manaa, M. Riad; Pagoria, Philip F.; Simpson, Robert B.

doi:10.1146/annurev.matsci.31.1.291

Cited by 406 publications

(301 citation statements)

References 131 publications

Supporting

Mentioning

296

Contrasting

Order By: Relevance

“…The development of new high energy density materials (HEDM) is important for a range of applications including explosives and chemical energy storage [1]. Desired properties for such materials include high energy density and stability in common environments as well as under stimuli.…”

Section: Introductionmentioning

confidence: 99%

A Comparative Density Functional Theory and Density Functional Tight Binding Study of Phases of Nitrogen Including a High Energy Density Material N8

2015

View full text Add to dashboard Cite

Abstract:We present a comparative dispersion-corrected Density Functional Theory (DFT) and Density Functional Tight Binding (DFTB-D) study of several phases of nitrogen, including the well-known alpha, beta, and gamma phases as well as recently discovered highly energetic phases: covalently bound cubic gauche (cg) nitrogen and molecular (vdW-bound) N8 crystals. Among several tested parametrizations of N-N interactions for DFTB, we identify only one that is suitable for modeling of all these phases. This work therefore establishes the applicability of DFTB-D to studies of phases, including highly metastable phases, of nitrogen, which will be of great use for modelling of dynamics of reactions involving these phases, which may not be practical with DFT due to large required space and time scales. We also derive a dispersion-corrected DFT (DFT-D) setup (atom-centered basis parameters and Grimme dispersion parameters) tuned for accurate description simultaneously of several nitrogen allotropes including covalently and vdW-bound crystals and including high-energy phases.

show abstract

Section: Introductionmentioning

confidence: 99%

A Comparative Density Functional Theory and Density Functional Tight Binding Study of Phases of Nitrogen Including a High Energy Density Material N8

2015

View full text Add to dashboard Cite

show abstract

“…Molecular crystals have increasingly attracted great attention due to their peculiar chemical and physical properties, which make them suitable as high energy-density materials, [1][2][3] active pharmaceutical ingredients (APIs), [4][5][6] constituents of opto-electronic devices for their linear and non-linear optical properties, [7][8][9] etc.…”

mentioning

confidence: 99%

Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea

2016

View full text Add to dashboard Cite

An ab initio quantum-mechanical theoretical framework is presented to compute the thermal properties of molecular crystals. The present strategy combines dispersion-corrected density-functional-theory (DFT-D), harmonic phonon dispersion, quasi-harmonic approximation to the lattice dynamics for thermal expansion and thermodynamic functions, and quasi-static approximation for anisotropic thermoelasticity. The proposed scheme is shown to reliably describe thermal properties of the urea molecular crystal by a thorough comparison with experimental data.Molecular crystals have increasingly attracted great attention due to their peculiar chemical and physical properties, which make them suitable as high energy-density materials, 1-3 active pharmaceutical ingredients (APIs), 4-6 constituents of opto-electronic devices for their linear and non-linear optical properties, 7-9 etc.Nonetheless, from a theoretical view-point, they still represent a major challenge to the state-of-the-art quantum-chemical methods as many kinds of chemical interactions (covalent intra-molecular, electrostatic, hydrogen-bond, long-range dispersive) need to be accurately described simultaneously. Only in recent years, have different theoretical approaches been devised in order to predict their structural and energetic properties (with the main goal of discriminating between competing polymorphs): from force-field to high-level molecular fragment-based schemes, from periodic dispersion-corrected density functional theory (DFT-D) to periodic many-body wave-function techniques. [10][11][12][13][14][15][16][17][18] However, once a reliable and balanced description of the various chemical interactions has been achieved by means of any of the above-mentioned quantum-chemical methods, the extension of their applicability to more complex properties of technological and industrial relevance, which would greatly increase their predictiveness, such as mechanical, elastic, optical and thermodynamic responses, [19][20][21][22] has to be performed. Apart from the intrinsic high degree of complexity of the required theoretical techniques and algorithms, the main difficulty here is represented by the fact that most of those properties are largely affected by thermal effects, 23-25 even at room temperature, such as zero-point energy, harmonic and anharmonic thermal nuclear motion, thermal lattice expansion, etc.Most quantum-chemical ab initio methods describe the groundstate of a system at zero pressure and temperature. If the inclusion of pressure in the computed structural and elastic properties is a relatively easy task, 16,[26][27][28] this is definitely not the case when temperature has to be accurately accounted for. Indeed, we are still far from having effective schemes formally developed and efficiently implemented in a solid state context, particularly so when anharmonic terms to the lattice potential have to be included into the formalism. When the harmonic approximation (HA) to the lattice potential is used, the vibrational contribution to the free ene...

show abstract

“…Accurate estimates of the energy content are essential in the design of new materials 1 and for understanding quantitative detonation tests. 5 The useful energy content is determined by the anticipated release mechanism.…”

Section: Chemical Equilibriummentioning

confidence: 99%

“…Information regarding HE material properties (for example, the physical, chemical, and mechanical behaviors of the constituents in plasticbonded explosive, or PBX, formulations) is necessary for efficiently building the next generation of explosives as the quest for more powerful energetic materials (in terms of energy per volume) moves forward. 1 In modeling HE materials there is a need to better understand the physical, chemical, and mechanical behaviors from fundamental theoretical principles. Among the quantities of interest in plastic-bonded explosives (PBXs), for example, are thermodynamic stabilities, reaction kinetics, equilibrium transport coefficients, mechanical moduli, and interfacial properties between HE materials and the polymeric binders.…”

Section: Introductionmentioning

confidence: 99%

The Reactivity of Energetic Materials at Extreme Conditions

Fried¹

2007

Reviews in Computational Chemistry

View full text Add to dashboard Cite

Design and Synthesis of Energetic Materials

Cited by 406 publications

References 131 publications

A Comparative Density Functional Theory and Density Functional Tight Binding Study of Phases of Nitrogen Including a High Energy Density Material N8

A Comparative Density Functional Theory and Density Functional Tight Binding Study of Phases of Nitrogen Including a High Energy Density Material N8

Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea

The Reactivity of Energetic Materials at Extreme Conditions

Contact Info

Product

Resources

About