A Transferable Intermolecular Potential for Nitramine Crystals

Sorescu, Dan C.; Rice, Betsy M.; Thompson, Donald L.

doi:10.1021/jp9820525

Cited by 61 publications

(72 citation statements)

References 42 publications

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“…The potential used in these calculations was previously developed for RDX and shown to be transferable to 30 nitramine crystals [4] and to 51 other non-nitramine crystals [5] Another finding of the present work is that molecular-packing calculations give crystallographic parameters that are very close to those determined in NPT-MD simulations but at a fraction of cost in the computing time. This result indicates the utility of MP calculations not only for equilibrium crystallographic structures but also when the compression effects are of interest.…”

Section: Discussionsupporting

confidence: 51%

“…It has been shown for both the nitramine [4] and non-nitramine [5] crystals that the best agreement between the calculated and experimental energies is obtained when the set of charges is determined using methods that employ electron correlation effects. For example, in the case of a set of 30 nitramine crystals previously analyzed [4], an average deviation of the Hartree-Fock lattice energies of 12.8% was found from the corresponding Möller-Plesset (MP2) [9][10][11][12] energies. The use of density functional theory (B3LYP) to evaluate the electrostatic charges decreases these deviations of the lattice energies to about 2.6%.…”

Section: Introductionmentioning

confidence: 99%

“…

AbstractA previously developed intermolecular potential for nitramines and several other classes of nitrocompound crystals has been used to investigate the behavior of the energetic materials hexahydro-l, 3,3, l,3,5,3,5,2,4,6,8,10,, and pentaerythritol tetranitrate (PETN) under hydrostatic compression. Isothermal-isobaric molecular simulations (assuming the rigid-molecule approximation) molecular-packing calculations were used to perform the analyses.

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confidence: 99%

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Theoretical Studies of the Hydrostatic Compression of RDX, HMX, HNIW, and PETN Crystals

1999

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A previously developed intermolecular potential for nitramines and several other classes of nitrocompound crystals has been used to investigate the behavior of the energetic materials hexahydro-l, 3,3, l,3,5,3,5,2,4,6,8,10,, and pentaerythritol tetranitrate (PETN) under hydrostatic compression. Isothermal-isobaric molecular simulations (assuming the rigid-molecule approximation) molecular-packing calculations were used to perform the analyses. In the case of the RDX, HMX, and HNIW crystals, the results indicate that the proposed potential model is able to accurately reproduce the changes in the structural crystallographic parameters as functions of pressure for the entire range of pressures that has been investigated experimentally. In addition, the calculated bulk moduli of RDX and HMX were found to be in good agreement with the corresponding experimental results. In the case of the PETN crystal, the crystallographic parameters have been reproduced with an acceptable accuracy at pressures up to about 5 GPa. The larger deviations from the experimental results at greater pressures indicate the limitations of the rigid-molecule model when applied to floppy molecules. The similarity of the results determined in molecular-packing calculations relative to those from molecular dynamics simulations suggest that the former method can be used as an efficient tool for rapid tests of the crystal structure modification under pressure.n Acknowledgments

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Section: Discussionsupporting

confidence: 51%

Section: Introductionmentioning

confidence: 99%

“…

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confidence: 99%

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Theoretical Studies of the Hydrostatic Compression of RDX, HMX, HNIW, and PETN Crystals

1999

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“…These efforts include developing molecular-dynamic models [5][6][7] of RDX (and CL20) structure and aggregate properties, theoretical tools [8] for predicting the stability and heats of formation for notional energetic materials, models [9] to predict the burning rate of a propellant from its ingredients, and models [10,11] to compute the effects of finite-rate kinetics on flame spreading in a propelling charge. These emerging predictive technologies can form the basis of the science-based approach to propellant development, which can in turn minimize the cost of the propellant formulation procedure by reducing synthesis and measurement.…”

Section: Propellant Formulation Through a Science-based Approachmentioning

confidence: 99%

A new approach to propellant formulation: minimizing life-cycle costs through science-based design

Miller

Rice

Kotlar

et al. 2000

Clean Products and Processes

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The traditional approach to developing propellants for specific gun applications relies heavily on trial and error. Candidate formulations must be made in small quantities and subjected to burning-rate measurements and small-scale vulnerability assessments. If the properties of these candidates fail to meet expectations, the process must be repeated. This approach, while historically unavoidable, is obviously inefficient in time and expense and can generate considerable waste streams associated with unsuccessful formulations. With added considerations of life-cycle costs, including environmental impact at all stages of development, use, and disposal, this traditional approach becomes increasingly unworkable. This report proposes a new approach that makes maximal use of scientific understanding embodied in models during the early phases of the propellant-development cycle. Simple simulations show that this strategy can have a significant impact on the overall costs of the development process. In analogy to the Department of Energy (DOE) program to convert the nuclear-weapon stewardship from testing-based to science-based, we term the new approach science-based design. This new approach will require concentration and leveraging of resources toward the most critical early-phase development steps; with the reality of declining resources, it may be the only credible strategy to reconcile the need for higher-performance weapons.n

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“…Furthermore, although significant advances have been made in developing reactive potentials for shocked materials, the potentials are presently limited to idealized representations of the chemistry that occurs [13][14][15][16][17][18][19][20][21][22][23][24][25][26]. The most accurate interaction potentials for energetic materials available at this time are all non-reactive [27][28][29][30][31][32][33][34][35][36][37][38][39][40][41].…”

Section: Introductionmentioning

confidence: 99%

Efficient determination of Hugoniot states using classical molecular simulation techniques

Brennan¹,

Rice²

2003

Molecular Physics

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Public reporting burden for this collection of information is estimated to average 1 hour per response, including the time for reviewing instructions, searching existing data sources, gathering and maintaining the data needed, and completing and reviewing the collection information. Send comments regarding this burden estimate or any other aspect of this collection of information, including suggestions for reducing the burden, to Department of Defense, Washington Headquarters Services, Directorate for Information Operations and Reports (0704-0188), 1215 Jefferson Davis Highway, Suite 1204, Arlington, VA 22202-4302. Respondents should be aware that notwithstanding any other provision of law, no person shall be subject to any penalty for failing to comply with a collection of information if it does not display a currently valid OMB control number. PLEASE DO NOT RETURN YOUR ARL-RP-145 SPONSOR/MONITOR'S ACRONYM(S) 9. SPONSORING/MONITORING AGENCY NAME(S) AND ADDRESS(ES) SPONSOR/MONITOR'S REPORT NUMBER(S) DISTRIBUTION/AVAILABILITY STATEMENTApproved for public release; distribution is unlimited. SUPPLEMENTARY NOTESA reprint from Molecular Physics, vol. 101,no. 22,20 November 2003. ABSTRACTWe present a methodology for the efficient calculation of the shock Hugoniot using standard molecular simulation techniques. The method is an extension of an equation of state methodology proposed by Erpenbeck [1992, Phys. Rev. A, 46, 6406] and is considered as an alternative to other methods that generate Hugoniot properties. We illustrate the methodology for shocked liquid N 2 using two different simulation methods: (a) the reactive Monte Carlo method for a reactive system; and (b) the molecular dynamics method for a non-reactive system. The method is shown to be accurate, stable and generally independent of the algorithm parameters. We find excellent agreement with results calculated by other previous simulation studies. The results show that the methodology provides a simulation tool capable of determining points on the shock Hugoniot from a single simulation in an efficient, straightforward manner. Further applications and extensions of the method are briefly discussed. We present a methodology for the efficient calculation of the shock Hugoniot using standard molecular simulation techniques. The method is an extension of an equation of state methodology proposed by Erpenbeck [1992, Phys. Rev. A, 46, 6406] and is considered as an alternative to other methods that generate Hugoniot properties. We illustrate the methodology for shocked liquid N 2 using two different simulation methods: (a) the reactive Monte Carlo method for a reactive system; and (b) the molecular dynamics method for a non-reactive system. The method is shown to be accurate, stable and generally independent of the algorithm parameters. We find excellent agreement with results calculated by other previous simulation studies. The results show that the methodology provides a simulation tool capable of determining points on the shock Hugoniot from a single simulati...

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A Transferable Intermolecular Potential for Nitramine Crystals

Cited by 61 publications

References 42 publications

Theoretical Studies of the Hydrostatic Compression of RDX, HMX, HNIW, and PETN Crystals

Theoretical Studies of the Hydrostatic Compression of RDX, HMX, HNIW, and PETN Crystals

A new approach to propellant formulation: minimizing life-cycle costs through science-based design

Efficient determination of Hugoniot states using classical molecular simulation techniques

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