1. School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China 2. ENN Group, State Key Laboratory of Low Carbon Energy of Coal, Langfang 065001, China 3. Mechanical and Aerospace Engineering, Carleton University, 1125 Colonel By Drive, Ottawa, Ontario K1S5B6, Canada
As an advanced and new technology in molecular simulation fields, ReaxFF reactive force field has been developed and widely applied during the last two decades. ReaxFF bridges the gap between quantum chemistry (QC) and non-reactive empirical force field based molecular simulation methods, and aims to provide a transferable potential which can describe many chemical reactions with bond formation and breaking. This review presents an overview of the development and applications of ReaxFF reactive force field in the fields of reaction processes, biology and materials, including (1) the mechanism studies of organic reactions under extreme conditions (like high temperatures and pressures) related with high-energy materials, hydrocarbons and coals, (2) the structural properties of nanomaterials such as graphene oxides, carbon nanotubes, silicon nanowires and metal nanoparticles, (3) interfacial interactions of solid-solid, solid-liquid and biological/inorganic surfaces, (4) the catalytic mechanisms of many types of metals and metal oxides, and (5) electrochemical mechanisms of fuel cells and lithium batteries. The limitations and challenges of ReaxFF reactive force field are also mentioned in this review, which will shed light on its future applications to a wider range of chemical environments.
. [J]. Frontiers of Chemical Science and Engineering, 2016, 10(1): 16-38.
You Han, Dandan Jiang, Jinli Zhang, Wei Li, Zhongxue Gan, Junjie Gu. Development, applications and challenges of ReaxFF reactive force field in molecular simulations. Front. Chem. Sci. Eng., 2016, 10(1): 16-38.
C/H/Ni ReaxFF with parameters describing C?C, C?H, C?Ni, H?Ni and Ni?Ni bonding [20].
2010.02?2010.08
Cu/O/H/Cl ReaxFF developed by extensive training against a large database of QM-based structures and energies [21,22].
2010.04
ReaxFF associated with ammonia borane [23].
2010.05
Fe/O/H ReaxFF containing structures, energies and reactions relevant to the Fe2+/Fe3+ water system [24].
2010.09
Gold-oxygen ReaxFF related to binding energies, heats of formation of gold oxides and equations of state of gold oxides [25].
2010.12
ReaxFF associated with glycine to reproduce the quantum mechanically derived energies of species in several glycine conformers and glycine-water complexes training sets [26].
2011.01
ReaxFF with parameters optimized against a training set containing reaction energy and transition state data of important reactions of hydrogen combustion [27].
2011.07
Au-S-C-H ReaxFF to simulate gold-thiol systems and study cluster deposition on self-assembled monolayers [28].
2011.08
ReaxFF for aqueous-calcium carbonate systems [29].
2011.11
Li-Al-Si-O ReaxFF developed by DFT calculations of structural properties of a number of bulk phase oxides, silicates and aluminates, as well as of several representative clusters [30].
2012.03
Ca/Al/H/O/S ReaxFF to describe the structures, energetics, and forces from QM on prototypical systems [31].
2012.11
Fe/Al/Ni alloys ReaxFF based on QM calculations including equations of state of alloy crystal phases, surface energies, and adatom binding energy at various metal surface sites to describe bulk phase behavior at a wide range of pressure conditions [32].
2012.12
ReaxFFGSi SiO based on previous ReaxFFSiO to describe oxygen-silica gas-surface interaction [33].
2013.01
ReaxFF for hydridopolycarbosilane (HPCS) to describe the process involved in the thermal decomposition of HPCS to form SiC nanoporous membranes [34].
2013.02
ReaxFF for Zirconium and Hafnium Di-Boride to enable modeling of chemical reactions [35].
2013.02
ReaxFF for the [Nb6O19Hx](8−x)− Lindqvist polyoxoanion to investigate the properties of the [Nb6O19Hx](8−x)− Lindqvist polyoxoanion, x = 0−8, in water [36].
2013.05
Ti-O-H ReaxFF based on DFT calculations on molecular clusters and periodic systems (both bulk crystals and surfaces) to reproduce accurately the QM training set for structures and energetics of small clusters and describe the relative energetics for rutile, brookite, and anatase [37].
2013.05
ReaxFF for aluminum-molybdenum alloy to study the thermite reactions of Al-MoO3 system [38].
2013.05
ReaxFF for magnesium sulfate hydrates using DFT data to accurately simulate the dynamics of the systems [39].
2013.07
Pd-O ReaxFF for oxidation process over Pd catalysts [40].
2013.07
ReaxFF for peptide and protein based on previous glycine parameters to describe possible reaction mechanisms involving amino acids, and the evolution of the protonation state of amino acid side chains in solution [41].
2013.09
Au-S-C-H ReaxFF improved with good agreement with DFT geometries of small clusters and gold-thiolate nanoparticles [42].
2013.10
Li-Si ReaxFF using the Si parameters developed by van Duin et al. [6] and being further trained to model Li-Si systems [43].
2014.01
ReaxFF parametrized for ammonium nitrate [44].
2014.06
ReaxFF for electrophilic substitution of an aromatic system because the pre-existing ReaxFF for C/H/O/Si was unable to reproduce the required C?C bond formation for benzene or twin monomer [45].
2014.08
ReaxFF optimized to model the gelation of alkoxysilanes in bulk precursor solution [46].
2014.09
ReaxFF to study the influence of intrinsic point defects on the chemistry with TiO2 condensed phases [47].
2014.10
ReaxFF for tetrabutylphosphonium glycinate/CO2 mixtures [48].
2014.11
ReaxFF parameters describing Pt-Pt and Pt-O interactions [49].
2015.02
ReaxFF for aluminum-nitrogen interaction embedded in the combination of the aluminum-water and glycine force fields previously defined [50].
Tab.1
Fig.2
Fig.3
Fig.4
Fig.5
Fig.6
Fig.7
Fig.8
Fig.9
Fig.10
Fig.11
Fig.12
1
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14
W A Goddard, A van Duin, K Chenoweth, M J Cheng, S Pudar, J Oxgaard, B Merinov, Y H Jang, P Persson. Development of the ReaxFF reactive force field for mechanistic studies of catalytic selective oxidation processes on BiMoO x. Topics in Catalysis, 2006, 38(1-3): 93–103 https://doi.org/10.1007/s11244-006-0074-x
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D Raymand, A C T van Duin, M Baudin, K Hermansson. A reactive force field (ReaxFF) for zinc oxide. Surface Science, 2008, 602(5): 1020–1031 https://doi.org/10.1016/j.susc.2007.12.023
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J G O Ojwang, R van Santen, G J Kramer, A C T van Duin, W A Goddard. Modeling the sorption dynamics of NaH using a reactive force field. Journal of Chemical Physics, 2008, 128(16): 164714-1–164714-9 https://doi.org/10.1063/1.2908737
17
K Chenoweth, A C T van Duin, P Persson, M J Cheng, J Oxgaard, W A Goddard. Development and application of a ReaxFF reactive force field for oxidative dehydrogenation on vanadium oxide catalysts. Journal of Physical Chemistry C, 2008, 112(37): 14645–14654 https://doi.org/10.1021/jp802134x
18
T T Järvi, A Kuronen, M Hakala, K Nordlund, A C T van Duin, W A Goddard III, T Jacob. Development of a ReaxFF description for gold. European Physical Journal B, 2008, 66(1): 75–79 https://doi.org/10.1140/epjb/e2008-00378-3
19
A C T van Duin, B V Merinov, S S Han, C O Dorso, W A Goddard. ReaxFF reactive force field for the Y-doped BaZrO3 proton conductor with applications to diffusion rates for multigranular systems. Journal of Physical Chemistry A, 2008, 112(45): 11414–11422 https://doi.org/10.1021/jp801082q
20
J E Mueller, A C T van Duin, W A Goddard III. Development and validation of ReaxFF reactive force field for hydrocarbon chemistry catalyzed by nickel. Journal of Physical Chemistry C, 2010, 114(11): 4939–4949 https://doi.org/10.1021/jp9035056
21
O Rahaman, A C T van Duin, V S Bryantsev, J E Mueller, S D Solares, W A Goddard III, D J Doren. Development of a ReaxFF reactive force field for aqueous chloride and copper chloride. Journal of Physical Chemistry A, 2010, 114(10): 3556–3568 https://doi.org/10.1021/jp9090415
22
A C T van Duin, V S Bryantsev, M S Diallo, W A Goddard, O Rahaman, D J Doren, D Raymand, K Hermansson. Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases. Journal of Physical Chemistry A, 2010, 114(35): 9507–9514 https://doi.org/10.1021/jp102272z
23
M R Weismiller, A C T van Duin, J Lee, R A Yetter. ReaxFF reactive force field development and applications for molecular dynamics simulations of ammonia borane dehydrogenation and combustion. Journal of Physical Chemistry A, 2010, 114(17): 5485–5492 https://doi.org/10.1021/jp100136c
24
M Aryanpour, A C T van Duin, J D Kubicki. Development of a reactive force field for iron-oxyhydroxide systems. Journal of Physical Chemistry A, 2010, 114(21): 6298–6307 https://doi.org/10.1021/jp101332k
25
K Joshi, A C T van Duin, T Jacob. Development of a ReaxFF description of gold oxides and initial application to cold welding of partially oxidized gold surfaces. Journal of Materials Chemistry, 2010, 20(46): 10431–10437 https://doi.org/10.1039/c0jm01556c
26
O Rahaman, A C T van Duin, W A Goddard III, D J Doren. Development of a ReaxFF reactive force field for glycine and application to solvent effect and tautomerization. Journal of Physical Chemistry B, 2011, 115(2): 249–261 https://doi.org/10.1021/jp108642r
27
S Agrawalla, A C T van Duin. Development and application of a ReaxFF reactive force field for hydrogen combustion. Journal of Physical Chemistry A, 2011, 115(6): 960–972 https://doi.org/10.1021/jp108325e
28
T T Järvi, A C T van Duin, K Nordlund, W A Goddard III. Development of interatomic ReaxFF potentials for Au-S-C-H systems. Journal of Physical Chemistry A, 2011, 115(37): 10315–10322 https://doi.org/10.1021/jp201496x
29
J D Gale, P Raiteri, A C T van Duin. A reactive force field for aqueous-calcium carbonate systems. Physical Chemistry Chemical Physics, 2011, 13(37): 16666–16679 https://doi.org/10.1039/c1cp21034c
30
B Narayanan, A C T van Duin, B B Kappes, I E Reimanis, C V Ciobanu. A reactive force field for lithium-aluminum silicates with applications to eucryptite phases. Modelling and Simulation in Materials Science and Engineering, 2012, 20(1): 015002-1–015002-24 https://doi.org/10.1088/0965-0393/20/1/015002
31
L C Liu, A Jaramillo-Botero, W A Goddard III, H Sun. Development of a ReaxFF reactive force field for ettringite and study of its mechanical failure modes from reactive dynamics simulations. Journal of Physical Chemistry A, 2012, 116(15): 3918–3925 https://doi.org/10.1021/jp210135j
32
Y K Shin, H Kwak, C Y Zou, A V Vasenkov, A C T van Duin. Development and validation of a ReaxFF reactive force field for Fe/Al/Ni alloys: Molecular dynamics study of elastic constants, diffusion, and segregation. Journal of Physical Chemistry A, 2012, 116(49): 12163–12174 https://doi.org/10.1021/jp308507x
33
A D Kulkarni, D G Truhlar, S G Srinivasan, A C T van Duin, P Norman, T E Schwartzentruber. Oxygen interactions with silica surfaces: Coupled cluster and density functional investigation and the development of a new ReaxFF potential. Journal of Physical Chemistry C, 2013, 117(1): 258–269 https://doi.org/10.1021/jp3086649
34
S Naserifar, L C Liu, W A Goddard III, T T Tsotsis, M Sahimi. Toward a process-based molecular model of SiC membranes. 1. Development of a reactive force field. Journal of Physical Chemistry C, 2013, 117(7): 3308–3319 https://doi.org/10.1021/jp3078002
35
A Gouissem, W Fan, A C T van Duin, P Sharma. A reactive force-field for Zirconium and hafnium di-boride. Computational Materials Science, 2013, 70: 171–177 https://doi.org/10.1016/j.commatsci.2012.12.038
36
A L Kaledin, A C T van Duin, C L Hill, D G Musaev. Parameterization of reactive force field: Dynamics of the [Nb6O19H x](8−x)− Lindqvist polyoxoanion in bulk water. Journal of Physical Chemistry A, 2013, 117(32): 6967–6974 https://doi.org/10.1021/jp312033p
37
S Y Kim, N Kumar, P Persson, J Sofo, A C T van Duin, J D Kubicki. Development of a ReaxFF reactive force field for titanium dioxide/water systems. Langmuir, 2013, 29(25): 7838–7846 https://doi.org/10.1021/la4006983
38
W X Song, S J Zhao. Development of the ReaxFF reactive force field for aluminum-molybdenum alloy. Journal of Materials Research, 2013, 28(9): 1155–1164 https://doi.org/10.1557/jmr.2013.66
39
E Iype, M Hütter, A P J Jansen, S V Nedea, C C M Rindt. Parameterization of a reactive force field using a Monte Carlo algorithm. Journal of Computational Chemistry, 2013, 34(13): 1143–1154 https://doi.org/10.1002/jcc.23246
40
T P Senftle, R J Meyer, M J Janik, A C T van Duin. Development of a ReaxFF potential for Pd/O and application to palladium oxide formation. Journal of Chemical Physics, 2013, 139(4): 044109-1–044109-15 https://doi.org/10.1063/1.4815820
41
S Monti, A Corozzi, P Fristrup, K L Joshi, Y K Shin, P Oelschlaeger, A C T van Duin, V Barone. Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field. Physical Chemistry Chemical Physics, 2013, 15(36): 15062–15077 https://doi.org/10.1039/c3cp51931g
42
G T Bae, C M Aikens. Improved ReaxFF force field parameters for Au-S-C-H systems. Journal of Physical Chemistry A, 2013, 117(40): 10438–10446 https://doi.org/10.1021/jp405992m
43
F F Fan, S Huang, H Yang, M Raju, D Datta, V B Shenoy, A C T van Duin, S L Zhang, T Zhu. Mechanical properties of amorphous Li xSi alloys: A reactive force field study. Modelling and Simulation in Materials Science and Engineering, 2013, 21(7): 074002-1–074002-15 https://doi.org/10.1088/0965-0393/21/7/074002
44
T R Shan, A C T van Duin, A P Thompson. Development of a ReaxFF reactive force field for ammonium nitrate and application to shock compression and thermal decomposition. Journal of Physical Chemistry A, 2014, 118(8): 1469–1478 https://doi.org/10.1021/jp408397n
45
T Schönfelder, J Friedrich, J Prehl, S Seeger, S Spange, K H Hoffmann. Reactive force field for electrophilic substitution at an aromatic system in twin polymerization. Chemical Physics, 2014, 440: 119–126 https://doi.org/10.1016/j.chemphys.2014.06.003
46
J D Deetz, R Faller. Parallel optimization of a reactive force field for polycondensation of alkoxysilanes. Journal of Physical Chemistry B, 2014, 118(37): 10966–10978 https://doi.org/10.1021/jp504138r
47
S Huygh, A Bogaerts, A C T van Duin, E C Neyts. Development of a ReaxFF reactive force field for intrinsic point defects in titanium dioxide. Computational Materials Science, 2014, 95: 579–591 https://doi.org/10.1016/j.commatsci.2014.07.056
48
B Zhang, A C T van Duin, J K Johnson. Development of a ReaxFF reactive force field for tetrabutylphosphonium glycinate/CO2 mixtures. Journal of Physical Chemistry B, 2014, 118(41): 12008–12016 https://doi.org/10.1021/jp5054277
49
D Fantauzzi, J Bandlow, L Sabo, J E Mueller, A C T van Duin, T Jacob. Development of a ReaxFF potential for Pt-O systems describing the energetics and dynamics of Pt-oxide formation. Physical Chemistry Chemical Physics, 2014, 16(42): 23118–23133 https://doi.org/10.1039/C4CP03111C
50
F O V Mackenzie, B J Thijsse. Study of metal/epoxy interfaces between epoxy precursors and metal surfaces using a newly developed reactive force field for alumina-amine adhesion. Journal of Physical Chemistry C, 2015, 119(9): 4796–4804 https://doi.org/10.1021/jp5105328
51
A C T van Duin, M Raju, S Srinivasan, J Yeon, S Y Kim, T Senftle, K Joshi. Development and application of the ReaxFF reactive force field method. LAMMPS workshop. Department of Mechanical and Nuclear Engineering Pennsylvania State University, 2013: 12
52
A Strachan, A C T van Duin, D Chakraborty, S Dasgupta, W A Goddard. Shock waves in high-energy materials: The initial chemical events in nitramine RDX. Physical Review Letters, 2003, 91(9): 098301-1–098301-4 https://doi.org/10.1103/PhysRevLett.91.098301
53
A C T van Duin, Y Zeiri, F Dubnikova, R Kosloff, W A Goddard. Atomistic-scale simulations of the initial chemical events in the thermal initiation of triacetonetriperoxide. Journal of the American Chemical Society, 2005, 127(31): 11053–11062 https://doi.org/10.1021/ja052067y
54
F Dubnikova, R Kosloff, Y Zeiri, Z Karpas. Novel approach to the detection of triacetone triperoxide (TATP): Its structure and its complexes with ions. Journal of Physical Chemistry A, 2002, 106(19): 4951–4956 https://doi.org/10.1021/jp014189s
55
E Schmidt. Hydrazine and its derivatives: Preparation, properties and applications. New York: Wiley, 1984: 1243–1260
56
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57
T G Soares Neto, A J G Cobo, G M Cruz. Textural properties evolution of Ir and Ru supported on alumina catalysts during hydrazine decomposition in satellite thruster. Applied Catalysis A, General, 2003, 250(2): 331–340 https://doi.org/10.1016/S0926-860X(03)00301-6
58
L Z Zhang, A C T van Duin, S V Zybin, W A Goddard. Thermal decomposition of hydrazines from reactive dynamics using the ReaxFF reactive force field. Journal of Physical Chemistry B, 2009, 113(31): 10770–10778 https://doi.org/10.1021/jp900194d
59
Q An, Y Liu, S V Zybin, H Kim, W A Goddard III. Anisotropic shock sensitivity of cyclotrimethylene trinitramine (RDX) from compress-and-shear reactive dynamics. Journal of Physical Chemistry C, 2012, 116(18): 10198–10206 https://doi.org/10.1021/jp300711m
60
D Z Guo, Q An, W A Goddard III, S V Zybin, F L Huang. Compressive shear reactive molecular dynamics studies indicating that cocrystals of TNT/CL-20 decrease sensitivity. Journal of Physical Chemistry C, 2014, 118(51): 30202–30208 https://doi.org/10.1021/jp5093527
61
D Furman, R Kosloff, F Dubnikova, S V Zybin, W A Goddard III, N Rom, B Hirshberg, Y Zeiri. Decomposition of condensed phase energetic materials: Interplay between uni- and bimolecular mechanisms. Journal of the American Chemical Society, 2014, 136(11): 4192–4200 https://doi.org/10.1021/ja410020f
62
Q L Yan, S Zeman, P E Sánchez Jiménez, T L Zhang, L A Pérez-Maqueda, A Elbeih. The mitigation effect of synthetic polymers on initiation reactivity of CL-20: Physical models and chemical pathways of thermolysis. Journal of Physical Chemistry C, 2014, 118(40): 22881–22895 https://doi.org/10.1021/jp505955n
63
J L Zhang, J T Gu, Y Han, W Li, Z X Gan, J J Gu. Supercritical water oxidation vs. supercritical gasification: Which process is better for explosive wastewater treatment? Industrial & Engineering Chemistry Research, 2015, 54(4): 1251–1260 https://doi.org/10.1021/ie5043903
64
A C T van Duin, J S S Damsté. Computational chemical investigation into isorenieratene cyclisation. Organic Geochemistry, 2003, 34(4): 515–526 https://doi.org/10.1016/S0146-6380(02)00247-4
65
K Chenoweth, A C T van Duin, W A Goddard. ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation. Journal of Physical Chemistry A, 2008, 112(5): 1040–1053 https://doi.org/10.1021/jp709896w
66
A J Page, B Moghtaderi. Molecular dynamics simulation of the low-temperature partial oxidation of CH4. Journal of Physical Chemistry A, 2009, 113(8): 1539–1547 https://doi.org/10.1021/jp809576k
67
Z H He, X B Li, L M Liu, W J Zhu. The intrinsic mechanism of methane oxidation under explosion condition: A combined ReaxFF and DFT study. Fuel, 2014, 124: 85–90 https://doi.org/10.1016/j.fuel.2014.01.070
68
Z H He, X B Li, W J Zhu, L M Liu, G F Ji. Effect of water on gas explosions: Combined ReaxFF and ab initio MD calculations. RSC Advances, 2014, 4(66): 35048–35054 https://doi.org/10.1039/C4RA04178J
69
K Chenoweth, A C T van Duin, S Dasgupta, W A Goddard III. Initiation mechanisms and kinetics of pyrolysis and combustion of JP-10 hydrocarbon jet fuel. Journal of Physical Chemistry A, 2009, 113(9): 1740–1746 https://doi.org/10.1021/jp8081479
70
Q D Wang, J B Wang, J Q Li, N X Tan, X Y Li. Reactive molecular dynamics simulation and chemical kinetic modeling of pyrolysis and combustion of n-dodecane. Combustion and Flame, 2011, 158(2): 217–226 https://doi.org/10.1016/j.combustflame.2010.08.010
71
X M Cheng, Q D Wang, J Q Li, J B Wang, X Y Li. ReaxFF molecular dynamics simulations of oxidation of toluene at high temperature. Journal of Physical Chemistry A, 2012, 116(40): 9811–9818 https://doi.org/10.1021/jp304040q
72
World Coal Association. Annual Energy Report, 2011.
73
E Salmon, A C T van Duin, F Lorant, P M Marquaire, W A Goddard III. Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures. Organic Geochemistry, 2009, 40(12): 1195–1209 https://doi.org/10.1016/j.orggeochem.2009.09.001
74
F Castro-Marcano, A M Kamat, M F Russo Jr, A C T van Duin, J P Mathews. Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field. Combustion and Flame, 2012, 159(3): 1272–1285 https://doi.org/10.1016/j.combustflame.2011.10.022
75
B Chen, X Y Wei, Z S Yang, C Liu, X Fan, Y Qing, Z M Zong. ReaxFF reactive force field for molecular dynamics simulations of lignite depolymerization in supercritical methanol with lignite-related model compounds. Energy & Fuels, 2012, 26(2): 984–989 https://doi.org/10.1021/ef201234j
76
B Chen, Z J Diao, H Y Lu. Using the ReaxFF reactive force field for molecular dynamics simulations of the spontaneous combustion of lignite with the Hatcher lignite model. Fuel, 2014, 116: 7–13 https://doi.org/10.1016/j.fuel.2013.07.113
77
M Zheng, X X Li, J Liu, L Guo. Initial chemical reaction simulation of coal pyrolysis via ReaxFF molecular dynamics. Energy & Fuels, 2013, 27(6): 2942–2951 https://doi.org/10.1021/ef400143z
78
J L Zhang, X X Weng, Y Han, W Li, J Y Cheng, Z X Gan, J J Gu. The effect of supercritical water on coal pyrolysis and hydrogen production: A combined ReaxFF and DFT study. Fuel, 2013, 108: 682–690 https://doi.org/10.1016/j.fuel.2013.01.064
79
K Chenoweth, S Cheung, A C T van Duin, W A Goddard, E M Kober. Simulations on the thermal decomposition of a poly(dimethylsiloxane) polymer using the ReaxFF reactive force field. Journal of the American Chemical Society, 2005, 127(19): 7192–7202 https://doi.org/10.1021/ja050980t
80
D E Jiang, A C T van Duin, W A Goddard, S Dai. Simulating the initial stage of phenolic resin carbonization via the ReaxFF reactive force field. Journal of Physical Chemistry A, 2009, 113(25): 6891–6894 https://doi.org/10.1021/jp902986u
81
Z Q Zhang, K F Yan, J L Zhang. ReaxFF molecular dynamics simulations of non-catalytic pyrolysis of triglyceride at high temperatures. RSC Advances, 2013, 3(18): 6401–6407 https://doi.org/10.1039/c3ra22902e
82
A Beste. ReaxFF study of the oxidation of lignin model compounds for the most common linkages in softwood in view of carbon fiber production. Journal of Physical Chemistry A, 2014, 118(5): 803–814 https://doi.org/10.1021/jp410454q
83
A Beste. ReaxFF study of the oxidation of softwood lignin in view of carbon fiber production. Energy & Fuels, 2014, 28(11): 7007–7013 https://doi.org/10.1021/ef501901p
84
R Zhu, F Janetzko, Y Zhang, A C T van Duin, W A Goddard, D R Salahub. Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations. Theoretical Chemistry Accounts, 2008, 120(4-6): 479–489 https://doi.org/10.1007/s00214-008-0440-9
85
R M Abolfath, A C T van Duin, T Brabec. Reactive molecular dynamics study on the first steps of DNA damage by free hydroxyl radicals. Journal of Physical Chemistry A, 2011, 115(40): 11045–11049 https://doi.org/10.1021/jp204894m
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R M Abolfath, D J Carlson, Z J Chen, R Nath. A molecular dynamics simulation of DNA damage induction by ionizing radiation. Physics in Medicine and Biology, 2013, 58(20): 7143–7157 https://doi.org/10.1088/0031-9155/58/20/7143
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J L Zhang, J T Gu, Y Han, W Li, Z X Gan, J J Gu. Analysis of degradation mechanism of disperse orange 25 in supercritical water oxidation using molecular dynamic simulations based on the reactive force field. Journal of Molecular Modeling, 2015, 21(3): 54-1–54-13
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X Huang, H Yang, A C T van Duin, K J Hsia, S L Zhang. Chemomechanics control of tearing paths in graphene. Physical Review B: Condensed Matter and Materials Physics, 2012, 85(19): 195453-1–195453-6 https://doi.org/10.1103/PhysRevB.85.195453
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A Bagri, C Mattevi, M Acik, Y J Chabal, M Chhowalla, V B Shenoy. Structural evolution during the reduction of chemically derived graphene oxide. Nature Chemistry, 2010, 2(7): 581–587 https://doi.org/10.1038/nchem.686
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N V Medhekar, A Ramasubramaniam, R S Ruoff, V B Shenoy. Hydrogen bond networks in graphene oxide composite paper: Structure and mechanical properties. ACS Nano, 2010, 4(4): 2300–2306 https://doi.org/10.1021/nn901934u
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S S Han, J K Kang, H M Lee, A C T van Duin, W A Goddard. Liquefaction of H2 molecules upon exterior surfaces of carbon nanotube bundles. Applied Physics Letters, 2005, 86(20): 203108-1–203108-3 https://doi.org/10.1063/1.1929084
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E C Neyts, A C T van Duin, A Bogaerts. Changing chirality during single-walled carbon nanotube growth: A reactive molecular dynamics/Monte Carlo study. Journal of the American Chemical Society, 2011, 133(43): 17225–17231 https://doi.org/10.1021/ja204023c
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E Zaminpayma, K Mirabbaszadeh. Interaction between single-walled carbon nanotubes and polymers: A molecular dynamics simulation study with reactive force field. Computational Materials Science, 2012, 58: 7–11 https://doi.org/10.1016/j.commatsci.2012.01.023
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D Papkov, A M Beese, A Goponenko, Y Zou, M Naraghi, H D Espinosa, B Saha, G C Schatz, A Moravsky, R Loutfy, S T Nguyen, Y Dzenis. Extraordinary improvement of the graphitic structure of continuous carbon nanofibers templated with double wall carbon nanotubes. ACS Nano, 2013, 7(1): 126–142 https://doi.org/10.1021/nn303423x
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N Ning, F Calvo, A C T van Duin, D J Wales, H Vach. Spontaneous self-assembly of silica nanocages into inorganic framework materials. Journal of Physical Chemistry C, 2009, 113(2): 518–523 https://doi.org/10.1021/jp804528z
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A P Garcia, M J Buehler. Bioinspired nanoporous silicon provides great toughness at great deformability. Computational Materials Science, 2010, 48(2): 303–309 https://doi.org/10.1016/j.commatsci.2010.01.011
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A P Garcia, D Sen, M J Buehler. Hierarchical silica nanostructures inspired by diatom algae yield superior deformability, toughness, and strength. Metallurgical and Materials Transactions. A, Physical Metallurgy and Materials Science, 2011, 42A(13): 3889–3897 https://doi.org/10.1007/s11661-010-0477-y
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S Nedd, T Kobayashi, C H Tsai, I I Slowing, M Pruski, M S Gordon. Using a reactive force field to correlate mobilities obtained from solid-state 13C NMR on mesoporous silica nanoparticle systems. Journal of Physical Chemistry C, 2011, 115(33): 16333–16339 https://doi.org/10.1021/jp204510m
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U Khalilov, G Pourtois, A C T van Duin, E C Neyts. Self-limiting oxidation in small-diameter Si nanowires. Chemistry of Materials, 2012, 24(11): 2141–2147 https://doi.org/10.1021/cm300707x
100
P X Song, Y L Ding, D S Wen. A reactive molecular dynamic simulation of oxidation of a silicon nanocluster. Journal of Nanoparticle Research, 2013, 15(1): 1309-1–1309-11
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J A Keith, D Fantauzzi, T Jacob, A C T van Duin. Reactive forcefield for simulating gold surfaces and nanoparticles. Physical Review B: Condensed Matter and Materials Physics, 2010, 81(23): 235404-1–235404-8 https://doi.org/10.1103/PhysRevB.81.235404
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C R Iacovella, W R French, B G Cook, P R C Kent, P T Cummings. Role of polytetrahedral structures in the elongation and rupture of gold nanowires. ACS Nano, 2011, 5(12): 10065–10073 https://doi.org/10.1021/nn203941r
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M Raju, A C T van Duin, K A Fichthorn. Mechanisms of oriented attachment of TiO2 nanocrystals in vacuum and humid environments: Reactive molecular dynamics. Nano Letters, 2014, 14(4): 1836–1842 https://doi.org/10.1021/nl404533k
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T P Senftle, M J Janik, A C T van Duin. A ReaxFF investigation of hydride formation in palladium nanoclusters via Monte Carlo and molecular dynamics simulations. Journal of Physical Chemistry C, 2014, 118(9): 4967–4981 https://doi.org/10.1021/jp411015a
105
H Y Cheng, Y A Zhu, D Chen, P O Åstrand, P Li, Z W Qi, X G Zhou. Evolution of carbon nanofiber-supported Pt nanoparticles of different particle sizes: A molecular dynamics study. Journal of Physical Chemistry C, 2014, 118(41): 23711–23722 https://doi.org/10.1021/jp505554w
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X Q Zhang, E Iype, S V Nedea, A P J Jansen, B M Szyja, E J M Hensen, R A van Santen. Site stability on cobalt nanoparticles: A molecular dynamics ReaxFF reactive force field study. Journal of Physical Chemistry C, 2014, 118(13): 6882–6886 https://doi.org/10.1021/jp500053u
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Q Zhang, Y Qi, L G Hector, T Ҫağin, W A Goddard. Atomic simulations of kinetic friction and its velocity dependence at Al/Al and α-Al2O3/α-Al2O3 interfaces. Physical Review B: Condensed Matter and Materials Physics, 2005, 72(4): 045406-1–045406-12 https://doi.org/10.1103/PhysRevB.72.045406
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M F Russo Jr, R Li, M Mench, A C T van Duin. Molecular dynamic simulation of aluminum-water reactions using the ReaxFF reactive force field. International Journal of Hydrogen Energy, 2011, 36(10): 5828–5835 https://doi.org/10.1016/j.ijhydene.2011.02.035
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J C Fogarty, H M Aktulga, A Y Grama, A C T van Duin, S A Pandit. A reactive molecular dynamics simulation of the silica-water interface. Journal of Chemical Physics, 2010, 132(17): 174704-1–174704-10 https://doi.org/10.1063/1.3407433
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J Quenneville, R S Taylor, A C T van Duin. Reactive molecular dynamics studies of DMMP adsorption and reactivity on amorphous silica surfaces. Journal of Physical Chemistry C, 2010, 114(44): 18894–18902 https://doi.org/10.1021/jp104547u
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U Khalilov, G Pourtois, A C T van Duin, E C Neyts. Hyperthermal oxidation of Si(100)2×1 surfaces: Effect of growth temperature. Journal of Physical Chemistry C, 2012, 116(15): 8649–8656 https://doi.org/10.1021/jp300506g
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D Raymand, A C T van Duin, D Spångberg, W A Goddard III, K Hermansson. Water adsorption on stepped ZnO surfaces from MD simulation. Surface Science, 2010, 604(9-10): 741–752 https://doi.org/10.1016/j.susc.2009.12.012
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D Raymand, A C T van Duin, W A Goddard III, K Hermansson, D Spångberg. Hydroxylation structure and proton transfer reactivity at the zinc oxide-water interface. Journal of Physical Chemistry C, 2011, 115(17): 8573–8579 https://doi.org/10.1021/jp106144p
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M Raju, S Y Kim, A C T van Duin, K A Fichthorn. ReaxFF reactive force field study of the dissociation of water on titania surfaces. Journal of Physical Chemistry C, 2013, 117(20): 10558–10572 https://doi.org/10.1021/jp402139h
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A Tilocca, A Selloni. Structure and reactivity of water layers on defect-free and defective anatase TiO2 (101) Surfaces. Journal of Physical Chemistry B, 2004, 108(15): 4743–4751 https://doi.org/10.1021/jp037685k
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A Tilocca, A Selloni. DFT-GGA and DFT+U simulations of thin water layers on reduced TiO2 anatase. Journal of Physical Chemistry C, 2012, 116(14): 9114–9121 https://doi.org/10.1021/jp301624v
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S Monti, A C T van Duin, S Y Kim, V Barone. Exploration of the conformational and reactive dynamics of glycine and diglycine on TiO2: Computational investigations in the gas phase and in solution. Journal of Physical Chemistry C, 2012, 116(8): 5141–5150 https://doi.org/10.1021/jp2121593
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C Li, S Monti, V Carravetta. Journey toward the surface: How glycine adsorbs on titania in water solution. Journal of Physical Chemistry C, 2012, 116(34): 18318–18326 https://doi.org/10.1021/jp3060729
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S Monti, C Li, V Carravetta. Reactive dynamics simulation of monolayer and multilayer adsorption of glycine on Cu(110). Journal of Physical Chemistry C, 2013, 117(10): 5221–5228 https://doi.org/10.1021/jp312828d
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S Monti, V Carravetta, C Li, H Ågren. A computational study of the adsorption and reactive dynamics of diglycine on Cu(110). Journal of Physical Chemistry C, 2014, 118(7): 3610–3619 https://doi.org/10.1021/jp411191n
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H B Su, R J Nielsen, A C T van Duin, W A Goddard III. Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors. Physical Review B: Condensed Matter and Materials Physics, 2007, 75(13): 134107-1–134107-5 https://doi.org/10.1103/PhysRevB.75.134107
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J E Mueller, A C T van Duin, W A Goddard III. Application of the ReaxFF reactive force field to reactive dynamics of hydrocarbon chemisorption and decomposition. Journal of Physical Chemistry C, 2010, 114(12): 5675–5685 https://doi.org/10.1021/jp9089003
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L J Meng, J Jiang, J L Wang, F Ding. Mechanism of metal catalyzed healing of large structural defects in graphene. Journal of Physical Chemistry C, 2014, 118(1): 720–724 https://doi.org/10.1021/jp409471a
124
W Somers, A Bogaerts, A C T van Duin, E C Neyts. Interactions of plasma species on nickel catalysts: A reactive molecular dynamics study on the influence of temperature and surface structure. Applied Catalysis B: Environmental, 2014 (154-155): 1–8 https://doi.org/10.1016/j.apcatb.2014.01.061
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T P Senftle, A C T van Duin, M J Janik. Determining in situ phases of a nanoparticle catalyst via grand canonical Monte Carlo simulations with the ReaxFF potential. Catalysis Communications, 2014, 52: 72–77 https://doi.org/10.1016/j.catcom.2013.12.001
W A Goddard, K Chenoweth, S Pudar, A C T van Duin, M J Cheng. Structures, mechanisms, and kinetics of selective ammoxidation and oxidation of propane over multi-metal oxide catalysts. Topics in Catalysis, 2008, 50(2-4): 2–18 https://doi.org/10.1007/s11244-008-9096-x
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K Chenoweth, A C T van Duin, W A Goddard III. The ReaxFF Monte Carlo reactive dynamics method for predicting atomistic structures of disordered ceramics: Application to the Mo3VO x catalyst. Angewandte Chemie International Edition, 2009, 48(41): 7630–7634 https://doi.org/10.1002/anie.200902574
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C Y Zhang, Y S Wen, X G Xue. Self-enhanced catalytic activities of functionalized graphene sheets in the combustion of nitromethane: Molecular dynamic simulations by molecular reactive force field. ACS Applied Materials & Interfaces, 2014, 6(15): 12235–12244 https://doi.org/10.1021/am501562m
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C Bai, L C Liu, H Sun. Molecular dynamics simulations of methanol to olefin reactions in HZSM-5 zeolite using a ReaxFF force field. Journal of Physical Chemistry C, 2012, 116(12): 7029–7039 https://doi.org/10.1021/jp300221j
131
W Goddard III, B Merinov, A van Duin, T Jacob, M Blanco, V Molinero, S S Jang, Y H Jang. Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes. Molecular Simulation, 2006, 32(3-4): 251–268 https://doi.org/10.1080/08927020600599709
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A C T van Duin, B V Merinov, S S Jang, W A Goddard. ReaxFF reactive force field for solid oxide fuel cell systems with application to oxygen ion transport in yttria-stabilized zirconia. Journal of Physical Chemistry A, 2008, 112(14): 3133–3140 https://doi.org/10.1021/jp076775c
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B V Merinov, J E Mueller, A C T van Duin, Q An, W A Goddard III. ReaxFF reactive force-field modeling of the triple-phase boundary in a solid oxide fuel cell. Journal of Physical Chemistry Letters, 2014, 5(22): 4039–4043 https://doi.org/10.1021/jz501891y
134
D Bedrov, G D Smith, A C T van Duin. Reactions of singly-reduced ethylene carbonate in lithium battery electrolytes: A molecular dynamics simulation study using the ReaxFF. Journal of Physical Chemistry A, 2012, 116(11): 2978–2985 https://doi.org/10.1021/jp210345b
135
H Li, X J Huang, L Q Chen, Z G Wu, Y Liang. A high capacity nano-Si composite anode material for lithium rechargeable batteries. Electrochemical and Solid-State Letters, 1999, 2(11): 547–549 https://doi.org/10.1149/1.1390899
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A Magasinski, P Dixon, B Hertzberg, A Kvit, J Ayala, G Yushin. High-performance lithium-ion anodes using a hierarchical bottom-up approach. Nature Materials, 2010, 9(4): 353–358 https://doi.org/10.1038/nmat2725
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S P Kim, D Datta, V B Shenoy. Atomistic mechanisms of phase boundary evolution during initial lithiation of crystalline silicon. Journal of Physical Chemistry C, 2014, 118(31): 17247–17253 https://doi.org/10.1021/jp502523t
138
M M Islam, V S Bryantsev, A C T van Duin. ReaxFF reactive force field simulations on the influence of Teflon on electrolyte decomposition during Li/SWCNT anode discharge in lithium-sulfur batteries. Journal of the Electrochemical Society, 2014, 161(8): E3009–E3014 https://doi.org/10.1149/2.005408jes
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M M Islam, A Ostadhossein, O Borodin, A T Yeates, W W Tipton, R G Hennig, N Kumar, A C T van Duin. ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials. Physical Chemistry Chemical Physics, 2015, 17(5): 3383–3393 https://doi.org/10.1039/C4CP04532G
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H Jung, M Lee, B C Yeo, K R Lee, S S Han. Atomistic observation of the lithiation and delithiation behaviors of silicon nanowires using reactive molecular dynamics simulations. Journal of Physical Chemistry C, 2015, 119(7): 3447–3455 https://doi.org/10.1021/jp5094756
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A K Rappé, W A Goddard. Charge equilibration for molecular dynamics simulations. Journal of Physical Chemistry, 1991, 95(8): 3358–3363 https://doi.org/10.1021/j100161a070
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S M Valone, S R Atlas. An empirical charge transfer potential with correct dissociation limits. Journal of Chemical Physics, 2004, 120(16): 7262–7273 https://doi.org/10.1063/1.1676118
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J Morales, T J Martínez. A new approach to reactive potentials with fluctuating charges: Quadratic valence-bond model. Journal of Physical Chemistry A, 2004, 108(15): 3076–3084 https://doi.org/10.1021/jp0369342
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J Morales, T J Martínez. Classical fluctuating charge theories: The maximum entropy valence bond formalism and relationships to previous models. Journal of Physical Chemistry A, 2001, 105(12): 2842–2850 https://doi.org/10.1021/jp003823j
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J H Chen, T D Martínez. QTPIE: Charge transfer with polarization current equalization. A fluctuating charge model with correct asymptotics. Chemical Physics Letters, 2007, 438(4-6): 315–320 https://doi.org/10.1016/j.cplett.2007.02.065
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K Nomura, P E Small, R K Kalia, A Nakano, P Vashishta. An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations. Computer Physics Communications, 2015, 192: 91–96 https://doi.org/10.1016/j.cpc.2015.02.023
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K Nomura, R K Kalia, A Nakano, P Vashishta. A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations. Computer Physics Communications, 2008, 178(2): 73–87 https://doi.org/10.1016/j.cpc.2007.08.014
148
H M Aktulga, J C Fogarty, S A Pandit, A Y Grama. Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques. Parallel Computing, 2012, 38(4-5): 245–259 https://doi.org/10.1016/j.parco.2011.08.005
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H M Aktulga, S A Pandit, A C T van Duin, A Y Grama. Reactive molecular dynamics: Numerical methods and algorithmic techniques. SIAM Journal on Scientific Computing, 2012, 34(1): C1–C23 https://doi.org/10.1137/100808599
150
K Nomura, R K Kalia, A Nakano, P Vashishta, A C T van Duin, W A Goddard. Dynamic transition in the structure of an energetic crystal during chemical reactions at shock front prior to detonation. Physical Review Letters, 2007, 99(14): 148303-1–148303-4 https://doi.org/10.1103/PhysRevLett.99.148303
151
H P Chen, R K Kalia, E Kaxiras, G Lu, A Nakano, K Nomura, A C T van Duin, P Vashishta, Z S Yuan. Embrittlement of metal by solute segregation-induced amorphization. Physical Review Letters, 2010, 104(15): 155502-1–155502-4 https://doi.org/10.1103/PhysRevLett.104.155502
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M Vedadi, A Choubey, K Nomura, R K Kalia, A Nakano, P Vashishta, A C T van Duin. Structure and dynamics of shock-induced nanobubble collapse in water. Physical Review Letters, 2010, 105(1): 014503-1–014503-4 https://doi.org/10.1103/PhysRevLett.105.014503
153
L C Liu, Y Liu, S V Zybin, H Sun, W A Goddard III. ReaxFF-lg: Correction of the ReaxFF reactive force field for London dispersion, with applications to the equations of state for energetic materials. Journal of Physical Chemistry A, 2011, 115(40): 11016–11022 https://doi.org/10.1021/jp201599t
154
E J Reed. Electron-ion coupling in shocked energetic materials. Journal of Physical Chemistry C, 2012, 116(3): 2205–2211 https://doi.org/10.1021/jp206769c
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M M Kuklja, A B Kunz. Ab initio simulation of defects in energetic materials: Hydrostatic compression of cyclotrimethylene trinitramine. Journalof Applied Physics, 1999, 86(8): 4428–4434 https://doi.org/10.1063/1.371381
