Surface Studies of β-1,3,5,7-Tetranitro-1,3,5,7-Tetrazoctane and Pentaerythritol Tetranitrate from Density Functional Tight-Binding Calculations and Implications on Crystal Shape

Singh, Himanshu; Negre, Christian Francisco Andres; Redondo, Antonio; Perriot, Romain

doi:10.1021/acs.cgd.3c01487

Title: Surface Studies of β-1,3,5,7-Tetranitro-1,3,5,7-Tetrazoctane and Pentaerythritol Tetranitrate from Density Functional Tight-Binding Calculations and Implications on Crystal Shape

Journal Article · 17 April 2024 · Crystal Growth and Design

DOI: https://doi.org/10.1021/acs.cgd.3c01487 · OSTI ID:2346099

^[1];

^[1]

Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Here, we use density functional tight-binding (DFTB) theory to calculate the surface energies of two energetic crystals: monoclinic β-1,3,5,7-tetranitro-1,3,5,7-tetrazoctane (β-HMX) and tetragonal pentaerythritol tetranitrate (PETN). The results are then employed to determine crystal shapes using the Bravais–Friedel–Donnay–Harker, attachment energy, and surface energy models. We find that energy-based models yield predictions in good agreement with experimental observations. Additionally, we propose a simple model that reframes surface energy as a measure of the lost intermolecular interactions during the formation of a surface from the bulk. The model accurately captures the results from the DFTB calculations and enables us to explain and predict surface energies as a function of the local molecular environment.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 2346099

Report Number(s):: LA-UR--23-33457

Journal Information:: Crystal Growth and Design, Journal Name: Crystal Growth and Design Journal Issue: 9 Vol. 24; ISSN 1528-7483

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (55)

Structure and Bonding in β-HMX-Characterization of a Trans-Annular N···N Interaction Zhurova, Elizabeth A.; Zhurov, Vladimir V.; Pinkerton, A. Alan Journal of the American Chemical Society, Vol. 129, Issue 45 https://doi.org/10.1021/ja073801b	journal	October 2007
Molecular dynamics simulations of the first reactions in nitrate ester-based explosives Cawkwell, M. J.; Kober, E. M.; Perriot, R. AIP Conference Proceedings https://doi.org/10.1063/1.5044788	conference	January 2018
Modelling of surface energies of elemental crystals Jiang, Q.; Lu, H. M.; Zhao, M. Journal of Physics: Condensed Matter, Vol. 16, Issue 4 https://doi.org/10.1088/0953-8984/16/4/001	journal	January 2004
Effect of condensation on surface contact angle Papakonstantinou, C. A.; Chen, H.; Bertola, V. Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 632 https://doi.org/10.1016/j.colsurfa.2021.127739	journal	January 2022
Morphologies of Organic Crystals: Sensitivity of Attachment Energy Predictions to the Model Intermolecular Potential Brunsteiner, Michael; Price, Sarah L. Crystal Growth & Design, Vol. 1, Issue 6 https://doi.org/10.1021/cg015541u	journal	November 2001
Density-functional tight binding-an approximate density-functional theory method: DFTB-an approximate DFT method Seifert, Gotthard; Joswig, Jan-Ole Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 3 https://doi.org/10.1002/wcms.1094	journal	January 2012
Evaluation of Force Fields for Molecular Dynamics Simulations of Platinum in Bulk and Nanoparticle Forms Padilla Espinosa, Ingrid M.; Jacobs, Tevis D. B.; Martini, Ashlie Journal of Chemical Theory and Computation, Vol. 17, Issue 7 https://doi.org/10.1021/acs.jctc.1c00434	journal	June 2021
Geometrical prediction of cleavage planes in crystal structures Vaknin, Uriel; Sherman, Dov; Gorfman, Semën IUCrJ, Vol. 8, Issue 5 https://doi.org/10.1107/S2052252521007272	journal	August 2021
Prediction of the Mechanical Deformation Properties of Organic Crystals Based upon their Crystallographic Structures: Case Studies of Pentaerythritol and Pentaerythritol Tetranitrate Ibrahim, S. Fatimah; Pickering, Jonathan; Ramachandran, Vasuki Pharmaceutical Research, Vol. 39, Issue 12 https://doi.org/10.1007/s11095-022-03314-x	journal	July 2022
Growth and morphology of 1,3,5,7-tetranitro-1,3,5,7-tetraazacy-clooct ane (HMX) crystal Yan, Tao; Wang, Jian-Hua; Liu, Yu-Cun Journal of Crystal Growth, Vol. 430 https://doi.org/10.1016/j.jcrysgro.2015.07.031	journal	November 2015
A methodology to generate crystal-based molecular structures for atomistic simulations Negre, Christian F. A.; Alvarado, Andrew; Singh, Himanshu Journal of Physics: Condensed Matter, Vol. 35, Issue 22 https://doi.org/10.1088/1361-648X/acc294	journal	March 2023
XXV. Zur Frage der Geschwindigkeit des Wachsthums und der Auflösung der Krystallflächen Wulff, G. Zeitschrift für Kristallographie - Crystalline Materials, Vol. 34, Issue 1-6 https://doi.org/10.1524/zkri.1901.34.1.449	journal	January 1901
Surface Energy as a Descriptor of Catalytic Activity Zhuang, Houlong; Tkalych, Alexander J.; Carter, Emily A. The Journal of Physical Chemistry C, Vol. 120, Issue 41 https://doi.org/10.1021/acs.jpcc.6b09687	journal	October 2016
Dislocations in energetic materials Halfpenny, P. J.; Roberts, K. J.; Sherwood, J. N. Journal of Crystal Growth, Vol. 67, Issue 2 https://doi.org/10.1016/0022-0248(84)90179-9	journal	July 1984
Effect of zinc doping on pentaerythritol tetranitrate single crystals Zhang, G.; Bhattacharia, S. K.; Weeks, B. L. Crystal Research and Technology, Vol. 45, Issue 7 https://doi.org/10.1002/crat.201000136	journal	June 2010
Understanding Explosive Sensitivity with Effective Trigger Linkage Kinetics Cawkwell, Marc J.; Davis, Jack; Lease, Nicholas ACS Physical Chemistry Au, Vol. 2, Issue 5 https://doi.org/10.1021/acsphyschemau.2c00022	journal	June 2022
The attachment energy as a habit controlling factor Hartman, P.; Bennema, P. Journal of Crystal Growth, Vol. 49, Issue 1 https://doi.org/10.1016/0022-0248(80)90075-5	journal	May 1980
Nanoparticle shapes by using Wulff constructions and first-principles calculations Barmparis, Georgios D.; Lodziana, Zbigniew; Lopez, Nuria Beilstein Journal of Nanotechnology, Vol. 6 https://doi.org/10.3762/bjnano.6.35	journal	January 2015
The Cambridge Structural Database Groom, Colin R.; Bruno, Ian J.; Lightfoot, Matthew P. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 72, Issue 2, p. 171-179 https://doi.org/10.1107/S2052520616003954	journal	April 2016
Atom Equivalent Energies for the Rapid Estimation of the Heat of Formation of Explosive Molecules from Density Functional Tight Binding Theory Cawkwell, Marc J.; Burch, Alexandra C.; Ferreira, Suyana R. Journal of Chemical Information and Modeling, Vol. 61, Issue 7 https://doi.org/10.1021/acs.jcim.1c00312	journal	July 2021
Finite Size Effects in Chemical Bonding: From Small Clusters to Solids Kleis, J.; Greeley, J.; Romero, N. A. Catalysis Letters, Vol. 141, Issue 8 https://doi.org/10.1007/s10562-011-0632-0	journal	June 2011
Molecular Dynamics Simulation of β-HMX Crystal Morphology Induced by Polymer Additives Zhai, Lizhe; Zhao, Xue; Rui, Jiuhou Crystals, Vol. 12, Issue 2 https://doi.org/10.3390/cryst12020164	journal	January 2022
Structural Relaxation Made Simple Bitzek, Erik; Koskinen, Pekka; Gähler, Franz Physical Review Letters, Vol. 97, Issue 17 https://doi.org/10.1103/PhysRevLett.97.170201	journal	October 2006
Density functional tight binding Elstner, Marcus; Seifert, Gotthard Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011 https://doi.org/10.1098/rsta.2012.0483	journal	March 2014
Density functional tight binding calculations for the simulation of shocked nitromethane with LATTE-LAMMPS Perriot, Romain; Negre, Christian F. A.; McGrane, Shawn D. SHOCK COMPRESSION OF CONDENSED MATTER - 2017: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, AIP Conference Proceedings https://doi.org/10.1063/1.5044797	conference	January 2018
Thermodynamic analysis of pure and impurity doped pentaerythritol tetranitrate crystals grown at room temperature Pitchimani, R.; Zheng, W.; Simon, S. L. Journal of Thermal Analysis and Calorimetry, Vol. 89, Issue 2 https://doi.org/10.1007/s10973-006-8462-9	journal	July 2007
A molecular dynamics simulation of solvent effects on the crystal morphology of HMX Duan, Xiaohui; Wei, Chunxue; Liu, Yonggang Journal of Hazardous Materials, Vol. 174, Issue 1-3 https://doi.org/10.1016/j.jhazmat.2009.09.033	journal	February 2010
Surface energies of elemental crystals Tran, Richard; Xu, Zihan; Radhakrishnan, Balachandran Scientific Data, Vol. 3, Issue 1 https://doi.org/10.1038/sdata.2016.80	journal	September 2016
Understanding the shock and detonation response of high explosives at the continuum and meso scales Handley, C. A.; Lambourn, B. D.; Whitworth, N. J. Applied Physics Reviews, Vol. 5, Issue 1 https://doi.org/10.1063/1.5005997	journal	March 2018
Modeling crystal shapes of organic materials grown from solution Winn, Daniel; Doherty, Michael F. AIChE Journal, Vol. 46, Issue 7, p. 1348-1367 https://doi.org/10.1002/aic.690460709	journal	July 2000
Relating Crystal Structure to Surface Properties: A Study on Quercetin Solid Forms Klitou, Panayiotis; Rosbottom, Ian; Karde, Vikram Crystal Growth & Design, Vol. 22, Issue 10 https://doi.org/10.1021/acs.cgd.2c00707	journal	September 2022
Density functional tight binding: application to organic and biological molecules: Density functional tight binding Gaus, Michael; Cui, Qiang; Elstner, Marcus Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 1 https://doi.org/10.1002/wcms.1156	journal	June 2013
Crystal morphology prediction of energetic materials grown from solution: insights into the accurate calculation of attachment energies Liu, Yingzhe; Niu, Shiyao; Lai, Weipeng CrystEngComm, Vol. 21, Issue 33 https://doi.org/10.1039/C9CE00848A	journal	January 2019
The growth and perfection of β-cyclotetramethylene-tetranitramine (HMX) studied by laboratory and synchrotron X-ray topography Gallagher, H. G.; Sherwood, J. N.; Vrcelj, R. M. Journal of Crystal Growth, Vol. 475 https://doi.org/10.1016/j.jcrysgro.2017.05.029	journal	October 2017
Ranking the Drop-Weight Impact Sensitivity of Common Explosives Using Arrhenius Chemical Rates Computed from Quantum Molecular Dynamics Simulations Cawkwell, M. J.; Manner, V. W. The Journal of Physical Chemistry A, Vol. 124, Issue 1 https://doi.org/10.1021/acs.jpca.9b10808	journal	December 2019
Prediction of the Mechanical Behaviour of Crystalline Solids Shariare, Mohammad Hossain; Leusen, Frank J. J.; de Matas, Marcel Pharmaceutical Research, Vol. 29, Issue 1 https://doi.org/10.1007/s11095-011-0543-1	journal	August 2011
Crystal structure and morphology of β-HMX in acetone: A molecular dynamics simulation and experimental study Tao, Jun; Wang, Xiaofeng Journal of Chemical Sciences, Vol. 129, Issue 4 https://doi.org/10.1007/s12039-017-1250-1	journal	March 2017
Atoms-in-Molecules Study of Intra- and Intermolecular Bonding in the Pentaerythritol Tetranitrate Crystal Zhurova, Elizabeth A.; Stash, Adam I.; Tsirelson, Vladimir G. Journal of the American Chemical Society, Vol. 128, Issue 45 https://doi.org/10.1021/ja0658620	journal	November 2006
Mechanical properties of pentaerythritol tetranitrate(PETN) single crystals from nano-indentation: Depth dependent response at the nano meter scale Zhai, Meiyu; McKenna, Gregory B. Crystal Research and Technology, Vol. 51, Issue 7 https://doi.org/10.1002/crat.201500301	journal	July 2016
Size and habit evolution of PETN crystals—a lattice Monte Carlo study Zepeda-Ruiz, Luis A.; Maiti, Amitesh; Gee, Richard Journal of Crystal Growth, Vol. 291, Issue 2 https://doi.org/10.1016/j.jcrysgro.2006.02.052	journal	June 2006
Crystallographic orientation and electrochemical activity of AZ31 Mg alloy Song, Guang-Ling; Mishra, Raja; Xu, ZhenQing Electrochemistry Communications, Vol. 12, Issue 8 https://doi.org/10.1016/j.elecom.2010.05.011	journal	August 2010
Identifying the Molecular Properties that Drive Explosive Sensitivity in a Series of Nitrate Esters Lease, Nicholas; Klamborowski, Lisa M.; Perriot, Romain The Journal of Physical Chemistry Letters, Vol. 13, Issue 40 https://doi.org/10.1021/acs.jpclett.2c02701	journal	October 2022
Theoretical Predictions of Energetic Molecular Crystals at Ambient and Hydrostatic Compression Conditions Using Dispersion Corrections to Conventional Density Functionals (DFT-D) Sorescu, Dan C.; Rice, Betsy M. The Journal of Physical Chemistry C, Vol. 114, Issue 14 https://doi.org/10.1021/jp100379a	journal	March 2010
Transferable density functional tight binding for carbon, hydrogen, nitrogen, and oxygen: Application to shock compression Cawkwell, M. J.; Perriot, R. The Journal of Chemical Physics, Vol. 150, Issue 2 https://doi.org/10.1063/1.5063385	journal	January 2019
Parallel replica dynamics simulations of reactions in shock compressed liquid benzene Martínez, E.; Perriot, R.; Kober, E. M. The Journal of Chemical Physics, Vol. 150, Issue 24 https://doi.org/10.1063/1.5092209	journal	June 2019
Engineering Crystal Morphology Dandekar, Preshit; Kuvadia, Zubin B.; Doherty, Michael F. Annual Review of Materials Research, Vol. 43, Issue 1 https://doi.org/10.1146/annurev-matsci-071312-121623	journal	July 2013
Experimental study of anisotropic constitutive behavior of β-HMX crystals via nanoindentation and small-scale dynamic impact Olokun, Ayotomi; Dillard, Tyler; Dhiman, Abhijeet SN Applied Sciences, Vol. 3, Issue 12 https://doi.org/10.1007/s42452-021-04862-4	journal	November 2021
Bulk and surface properties of gypsum: A comparison between classical force fields and dispersion-corrected DFT calculations Khalkhali, Mohammad; Ma, Xiaomin; Zhang, Hao Computational Materials Science, Vol. 164 https://doi.org/10.1016/j.commatsci.2019.03.045	journal	June 2019
The basic matrix library (BML) for quantum chemistry Bock, Nicolas; Negre, Christian F. A.; Mniszewski, Susan M. The Journal of Supercomputing, Vol. 74, Issue 11 https://doi.org/10.1007/s11227-018-2533-0	journal	August 2018
The attachment energy as a habit controlling factor Hartman, P. Journal of Crystal Growth, Vol. 49, Issue 1 https://doi.org/10.1016/0022-0248(80)90077-9	journal	May 1980
Relating microstructure, temperature, and chemistry to explosive ignition and shock sensitivity Lee Perry, W.; Clements, Brad; Ma, Xia Combustion and Flame, Vol. 190 https://doi.org/10.1016/j.combustflame.2017.11.017	journal	April 2018
Molecular dynamics simulation on the crystal morphology of β-HMX affected by binary and ternary solvent systems Cheng, Yuanfang; She, Chongchong; Qiao, Meizhuang Journal of Crystal Growth, Vol. 598 https://doi.org/10.1016/j.jcrysgro.2022.126874	journal	November 2022
The attachment energy as a habit controlling factor II. Application to anthracene, tin tetraiodide and orthorhombic sulphur Hartman, P. Journal of Crystal Growth, Vol. 49, Issue 1 https://doi.org/10.1016/0022-0248(80)90076-7	journal	May 1980
Reaction Rates in Nitromethane under High Pressure from Density Functional Tight Binding Molecular Dynamics Simulations Perriot, Romain; Cawkwell, M. J.; Martinez, Enrique The Journal of Physical Chemistry A, Vol. 124, Issue 17 https://doi.org/10.1021/acs.jpca.9b11897	journal	March 2020
Instantaneous Liquid Interfaces Willard, Adam P.; Chandler, David The Journal of Physical Chemistry B, Vol. 114, Issue 5 https://doi.org/10.1021/jp909219k	journal	February 2010

Similar Records

Thermal conductivity tensor of β-1,3,5,7-tetranitro-1,3,5,7-tetrazoctane (β-HMX) as a function of pressure and temperature

Journal Article · 2021 · Journal of Applied Physics · OSTI ID:1873339

Perriot, Romain Thibault; Cawkwell, Marc Jon

Ab initio studies of 1,3,5,7-tetranitro-1,3,5,7-tetrazocine/1,3-dimethyl-2-imidazolidinone cocrystal under high pressure using dispersion corrected density functional theory

Journal Article · 2014 · Journal of Applied Physics · OSTI ID:22273617

Gu, Bang-Ming; Lin, He; Zhu, Shun-Guan

Electrospray Ionization Mass Spectrometry of hexanitrohexaazaisowurtzitane (CL-20)

Journal Article · 2007 · Analytical Letters, 40(10):1972-1978 · OSTI ID:921369

Campbell, James A; Szecsody, Jim E; Devary, Brooks J; +1 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
crystals
energy
molecular interactions
molecules
surface energy

Title: Surface Studies of β-1,3,5,7-Tetranitro-1,3,5,7-Tetrazoctane and Pentaerythritol Tetranitrate from Density Functional Tight-Binding Calculations and Implications on Crystal Shape

Citation Formats

References (55)

Similar Records

Related Subjects