Abstract
An important mechanism of detonation initiation in shock compressed energetic molecular crystals is plastic strain localization producing nanoscale shear bands having a pattern that is strikingly similar across a number of crystals of different symmetries. Particle-based coarse-graining emerges as an uncontested approach to model such phenomena, but requires the development of coarse-grain (CG) force fields for molecular crystals. In this paper, we continue our work on the particle-based MSCG/FM (multiscale coarse-graining through force-matching) modeling of hexahydro-1,3,5-trinitro-s-triazine (RDX) [S. Izvekov and B. M. Rice, J. Chem. Phys. 155: 064503 (2021)], where we reported a one-site density-dependent CG force field for the α-RDX crystal. Perhaps the most distinct feature of that force field, referred to as the True-Crystal density-dependent (RDX-TC-DD) model, is its ability to predict the structure of α-RDX. We present the method to extend existing density-dependent CG force fields to what we term energy-conserving variants, which are conservative force fields with explicitly computable potential energy functions, and apply the method to obtain the RDX-TC-DDE model, an energy-conserving extension of the RDX-TC-DD force field. We then apply the isoenergetic dissipative particle dynamics (DPD-E) method using the RDX-TC-DDE force field to study the response of α-RDX to shock compression, demonstrating nucleation of nanoscale shear bands associated with the elastic–plastic transition. The RDX-TC-DDE model and overall workflow open up possibilities to perform high quality simulation studies of shocked molecular energetic materials.
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References
Field JE (1992) Hot-spot ignition mechanisms for explosives, accounts Chem. Res 25:489–496. https://doi.org/10.1021/ar00023a002
Holian BL, Lomdahl PS (1998) Plasticity induced by shock waves in nonequilibrium molecular-dynamics simulations. Science 280:2085–2088. https://doi.org/10.1126/science.280.5372.2085
Jaramillo E, Sewell TD, Strachan A (2007) Atomic-level view of inelastic deformation in a shock loaded molecular crystal. Phys Rev B 76:064112. https://doi.org/10.1103/PhysRevB.76.064112
Rimoli JJ, Gurses E, Ortiz M (2010) Shock-induced subgrain microstructures as possible homogenous sources of hot spots and initiation sites in energetic polycrystals. Phys Rev B 81:014112. https://doi.org/10.1103/PhysRevB.81.014112
Winter RE, Field JE (1975) Role of localized plastic-flow in impact initiation of explosives. Proc R Soc Lond A-Math Phys Sci 343:399–413. https://doi.org/10.1098/rspa.1975.0074
Dodd B, Bai Y (2012) Adiabatic shear localization: frontiers and advances. Elsevier Science Ltd, London
Cawkwell MJ, Sewell TD, Zheng LQ, Thompson DL (2008) Shock-induced shear bands in an energetic molecular crystal: application of shock-front absorbing boundary conditions to molecular dynamics simulations. Phys Rev B 78:014107. https://doi.org/10.1103/PhysRevB.78.014107
Bedrov D, Hooper JB, Smith GD, Sewell TD (2009) Shock-induced transformations in crystalline RDX: a uniaxial constant-stress hugoniostat molecular dynamics simulation study. J Chem Phys 131:034712. https://doi.org/10.1063/1.3177350
Austin RA, Barton NR, Reaugh JE, Fried LE (2015) Direct numerical simulation of shear localization and decomposition reactions in shock-loaded HMX crystal. J Appl Phys 117:185902. https://doi.org/10.1063/1.4918538
Kroonblawd MP, Fried LE (2020) High explosive ignition through chemically activated nanoscale shear bands. Phys Rev Lett 124:206002. https://doi.org/10.1103/PhysRevLett.124.206002
Coffey CS, Sharma J (2001) Lattice softening and failure in severely deformed molecular crystals. J Appl Phys 89:4797–4802. https://doi.org/10.1063/1.1358319
Kartha S, Krumhansl JA, Sethna JP, Wickham LK (1995) Disorder-driven pretransitional tweed pattern in martensitic transformations. Phys Rev B 52:803–822. https://doi.org/10.1103/PhysRevB.52.803
Saxena A, Wu Y, Lookman T, Shenoy SR, Bishop AR (1997) Hierarchical pattern formation in elastic materials. Physica A 239:18–34. https://doi.org/10.1016/s0378-4371(96)00469-4
Pal A, Picu CR (2017) Contribution of molecular flexibility to the elastic-plastic properties of molecular crystal alpha-RDX. Model Simul Mater Sci Eng 25:015006. https://doi.org/10.1088/1361-651x/25/1/015006
Voth GA (ed) (2009) Coarse-graining of condensed phase and biomolecular systems. CRC Press, Boca Raton
Espanol P, Warren PB (2017) Perspective: dissipative particle dynamics. J Chem Phys 146:150901. https://doi.org/10.1063/1.4979514
Hoogerbrugge PJ, Koelman J (1992) Simulating microscopic hydrodynamic phenomena with dissipative particle dynamics. Europhys Lett 19:155–160. https://doi.org/10.1209/0295-5075/19/3/001
Groot RD, Warren PB (1997) Dissipative particle dynamics: bridging the gap between atomistic and mesoscopic simulation. J Chem Phys 107:4423–4435. https://doi.org/10.1063/1.474784
Pagonabarraga I, Frenkel D (2001) Dissipative particle dynamics for interacting systems. J Chem Phys 115:5015–5026. https://doi.org/10.1063/1.1396848
Trofimov SY, Nies ELF, Michels MAJ (2002) Thermodynamic consistency in dissipative particle dynamics simulations of strongly nonideal liquids and liquid mixtures. J Chem Phys 117:9383–9394. https://doi.org/10.1063/1.1515774
Merabia S, Pagonabarraga I (2007) Density dependent potentials: structure and thermodynamics. J Chem Phys 127:054903. https://doi.org/10.1063/1.2751496
Ghoufi A, Emile J, Malfreyt P (2013) Recent advances in many body dissipative particles dynamics simulations of liquid-vapor interfaces. Eur Phys J E 36:10. https://doi.org/10.1140/epje/i2013-13010-7
Brennan JK, Lisal M, Moore JD, Izvekov S, Schweigert IV, Larentzos JP (2014) Coarse-grain model simulations of nonequilibrium dynamics in heterogeneous materials. J Phys Chem Lett 5:2144–2149. https://doi.org/10.1021/jz500756s
Avalos JB, Mackie AD (1997) Dissipative particle dynamics with energy conservation. Europhys Lett 40:141–146. https://doi.org/10.1209/epl/i1997-00436-6
Espanol P (1997) Dissipative particle dynamics with energy conservation. Europhys Lett 40:631–636. https://doi.org/10.1209/epl/i1997-00515-8
Lisal M, Brennan JK, Avalos JB (2011) Dissipative particle dynamics at isothermal, isobaric, isoenergetic, and isoenthalpic conditions using Shardlow-like splitting algorithms. J Chem Phys 135:204105. https://doi.org/10.1063/1.3660209
Izvekov S (2019) Microscopic derivation of coarse-grained, energy-conserving generalized Langevin dynamics. J Chem Phys 151:104109. https://doi.org/10.1063/1.5096655
Hijon C, Espanol P, Vanden-Eijnden E, Delgado-Buscalioni R (2010) Mori-Zwanzig formalism as a practical computational tool. Faraday Discuss 144:301–322. https://doi.org/10.1039/b902479b
Izvekov S (2021) Mori-Zwanzig projection operator formalism: particle-based coarse-grained dynamics of open classical systems far from equilibrium. Phys Rev E 104:024121. https://doi.org/10.1103/PhysRevE.104.024121
Izvekov S, Parrinello M, Burnham CJ, Voth GA (2004) Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: a new method for force-matching. J Chem Phys 120:10896–10913. https://doi.org/10.1063/1.1739396
Izvekov S, Voth GA (2005) Multiscale coarse graining of liquid-state systems. J Chem Phys 123:134105. https://doi.org/10.1063/1.2038787
Izvekov S, Voth GA (2005) A multiscale coarse-graining method for biomolecular systems. J Phys Chem B 109:2469–2473. https://doi.org/10.1021/jp044629q
Noid WG, Chu JW, Ayton GS et al (2008) The multiscale coarse-graining method. I. a rigorous bridge between atomistic and coarse-grained models. J Chem Phys 128:244114. https://doi.org/10.1063/1.2938860
Noid WG, Liu P, Wang Y et al (2008) The multiscale coarse-graining method. II. numerical implementation for coarse-grained molecular models. J Chem Phys 128:244115. https://doi.org/10.1063/1.2938857
Izvekov S, Chung PW, Rice BM (2011) Particle-based multiscale coarse graining with density-dependent potentials: application to molecular crystals (hexahydro-1,3,5-trinitro-s-triazine). J Chem Phys 135:044112. https://doi.org/10.1063/1.3607603
Noid WG (2013) Perspective: coarse-grained models for biomolecular systems. J Chem Phys 139:090901. https://doi.org/10.1063/1.4818908
Moore JD, Barnes BC, Izvekov S et al (2016) A coarse-grain force field for RDX: density dependent and energy conserving. J Chem Phys 144:104501. https://doi.org/10.1063/1.4942520
Izvekov S, Rice BM (2014) Multi-scale coarse-graining of non-conservative interactions in molecular liquids. J Chem Phys 140:104104. https://doi.org/10.1063/1.4866142
Izvekov S (2017) Mori-Zwanzig theory for dissipative forces in coarse-grained dynamics in the Markov limit. Phys Rev E 95:013303. https://doi.org/10.1103/PhysRevE.95.013303
Izvekov S, Rice BM (2021) Bottom-up coarse-grain modeling of plasticity and nanoscale shear bands in alpha-RDX. J Chem Phys 155:064503. https://doi.org/10.1063/5.0057223
Izvekov S, Chung PW, Rice BM (2010) The multiscale coarse-graining method: assessing its accuracy and introducing density dependent coarse-grain potentials. J Chem Phys 133:064109. https://doi.org/10.1063/1.3464776
Sanyal T, Shell MS (2016) Coarse-grained models using local-density potentials optimized with the relative entropy: application to implicit solvation. J Chem Phys 145:034109. https://doi.org/10.1063/1.4958629
Warren PB (2013) No-go theorem in many-body dissipative particle dynamics. Phys Rev E 87:045303. https://doi.org/10.1103/PhysRevE.87.045303
Warren PB (2003) Vapor-liquid coexistence in many-body dissipative particle dynamics. Phys Rev E 68:066702. https://doi.org/10.1103/PhysRevE.68.066702
Kinjo T, Hyodo S-a (2007) Equation of motion for coarse-grained simulation based on microscopic description. Phys Rev E 75:051109. https://doi.org/10.1103/PhysRevE.75.051109
Izvekov S (2013) Microscopic derivation of particle-based coarse-grained dynamics. J Chem Phys 138:134106. https://doi.org/10.1063/1.4795091
Das A, Andersen HC (2010) The multiscale coarse-graining method. V. isothermal-isobaric ensemble. J Chem Phys 132:164106. https://doi.org/10.1063/1.3394862
Ashurst WT, Hoover WG (1975) Dense-fluid shear viscosity via nonequilibrium molecular-dynamics. Phys Rev A 11:658–678. https://doi.org/10.1103/PhysRevA.11.658
Holian BL, Hoover WG, Moran B, Straub GK (1980) Shock-wave structure via non-equilibrium molecular-dynamics and navier-stokes continuum mechanics. Phys Rev A 22:2798–2808. https://doi.org/10.1103/PhysRevA.22.2798
Lisal M, Larentzos JP, Sellers MS, Schweigert IV, Brennan JK (2019) Dissipative particle dynamics with reactions: application to RDX decomposition. J Chem Phys 151:114112. https://doi.org/10.1063/1.5117904
Choi CS, Prince E (1972) Crystal-structure of cyclotrimethylene-trinitramine, acta crystallogr. Sect B Struct Sci B 28:2857–2862. https://doi.org/10.1107/S0567740872007046
Rice BM, Chabalowski CF (1997) Ab initio and nonlocal density functional study of 1,3,5-trinitro-s-triazine (RDX) conformers. J Phys Chem A 101:8720–8726. https://doi.org/10.1021/jp972062q
Mathew N, Picu RC (2011) Molecular conformational stability in cyclotrimethylene trinitramine crystals. J Chem Phys 135:024510. https://doi.org/10.1063/1.3609769
Smith GD, Bharadwaj RK (1999) Quantum chemistry based force field for simulations of HMX. J Phys Chem B 103:3570–3575. https://doi.org/10.1021/jp984599p
Bedrov D, Ayyagari C, Smith GD, Sewell TD, Menikoff R, Zaug JM (2002) Molecular dynamics simulations of HMX crystal polymorphs using a flexible molecule force field. J Comput-Aided Mater Des 8:77–85
Weingarten NS (2017). In: Ciezak-Jenkins JA (ed) Special report ARL-SR-0368 Army Research Laboratory. APG, MD
Stell G, Hemmer PC (1972) Phase-transitions due to softness of potential core. J Chem Phys 56:4274. https://doi.org/10.1063/1.1677857
Hemmer PC, Velasco E, Mederos L, Navascues G, Stell G (2001) Solid-solid transitions induced by repulsive interactions. J Chem Phys 114:2268–2275. https://doi.org/10.1063/1.1321040
Junghans C, Praprotnik M, Kremer K (2008) Transport properties controlled by a thermostat: an extended dissipative particle dynamics thermostat. Soft Matter 4:156–161. https://doi.org/10.1039/b713568h
Smith W, Forester TR (1996) DL_POLY_2.0: a general-purpose parallel molecular dynamics simulation package. J Mol Graph 14:136–141. https://doi.org/10.1016/S0263-7855(96)00043-4
Plimpton S (1995) Fast parallel algorithms for short-range molecular-dynamics. J Comput Phys 117:1–19. https://doi.org/10.1006/jcph.1995.1039
Larentzos JP, Brennan JK, Moore JD, Lisal M, Mattson WD (2014) Parallel implementation of isothermal and isoenergetic dissipative particle dynamics using shardlow-like splitting algorithms. Comput Phys Commun 185:1987–1998. https://doi.org/10.1016/j.cpc.2014.03.029
Melchionna S, Ciccotti G, Holian BL (1993) Hoover NPT dynamics for systems varying in shape and size. Mol Phys 78:533–544. https://doi.org/10.1080/00268979300100371
Khan M, Picu CR (2020) Shear localization in molecular crystal cyclotetramethylene-tetranitramine (β-HMX): constitutive behavior of the shear band. J Appl Phys 128:105902. https://doi.org/10.1063/5.0020561
Parisi G, Procaccia I, Rainone C, Singh M (2017) Shear bands as manifestation of a criticality in yielding amorphous solids. Proc Natl Acad Sci U S A 114:5577–5582. https://doi.org/10.1073/pnas.1700075114
Cawkwell MJ, Ramos KJ, Hooks DE, Sewell TD (2010) Homogeneous dislocation nucleation in cyclotrimethylene trinitramine under shock loading. J Appl Phys 107:063512. https://doi.org/10.1063/1.3305630
Acknowledgements
The authors wish to thank Dr. Brian C. Barnes of the U.S. Army DEVCOM Army Research Laboratory for helpful comments. This work was supported in part by high-performance computer time and resources from the DoD High Performance Computing Modernization Program.
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Izvekov, S., Larentzos, J.P., Brennan, J.K. et al. Bottom-up coarse-grain modeling of nanoscale shear bands in shocked α-RDX. J Mater Sci 57, 10627–10648 (2022). https://doi.org/10.1007/s10853-022-07069-z
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DOI: https://doi.org/10.1007/s10853-022-07069-z