Reactive Monte Carlo sampling with an ab initio potential

Leiding, Jeff; Coe, Joshua D.

doi:10.1063/1.4948303

Title: Reactive Monte Carlo sampling with an ab initio potential

Journal Article · Wed May 04 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4948303· OSTI ID:1340916

Leiding, Jeff ^[1];

^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Theoretical Division

Here, we present the first application of reactive Monte Carlo in a first-principles context. The algorithm samples in a modified NVT ensemble in which the volume, temperature, and total number of atoms of a given type are held fixed, but molecular composition is allowed to evolve through stochastic variation of chemical connectivity. We also discuss general features of the method, as well as techniques needed to enhance the efficiency of Boltzmann sampling. Finally, we compare the results of simulation of NH₃ to those of ab initio molecular dynamics (AIMD). Furthermore, we find that there are regions of state space for which RxMC sampling is much more efficient than AIMD due to the “rare-event” character of chemical reactions.

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

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-06NA25396; LA-UR-16-21006

OSTI ID:: 1340916

Alternate ID(s):: OSTI ID: 1250976

Report Number(s):: LA-UR-16-21006

Journal Information:: Journal of Chemical Physics, Vol. 144, Issue 17; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 11 works

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References (78)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Microscopic Approaches to Liquid Nitromethane Detonation Properties Hervouët, Anaïs; Desbiens, Nicolas; Bourasseau, Emeric The Journal of Physical Chemistry B, Vol. 112, Issue 16 https://doi.org/10.1021/jp077250n	journal	April 2008
Monte Carlo Simulation of Equilibrium Reactions at Vapor−Liquid Interfaces Turner, C. Heath The Journal of Physical Chemistry B, Vol. 109, Issue 49 https://doi.org/10.1021/jp0528156	journal	December 2005
The Interior Structure, Composition, and Evolution of Giant Planets Fortney, Jonathan J.; Nettelmann, Nadine Space Science Reviews, Vol. 152, Issue 1-4 https://doi.org/10.1007/s11214-009-9582-x	journal	December 2009
Hybrid Monte Carlo Duane, Simon; Kennedy, A. D.; Pendleton, Brian J. Physics Letters B, Vol. 195, Issue 2 https://doi.org/10.1016/0370-2693(87)91197-X	journal	September 1987
Increasing the efficiency of Monte Carlo simulation with sampling from an approximate potential Bandyopadhyay, Pradipta Chemical Physics Letters, Vol. 556 https://doi.org/10.1016/j.cplett.2012.11.047	journal	January 2013
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Amino wagging and inversion in hydrazines Tsuboi, Masamichi; Overend, John Journal of Molecular Spectroscopy, Vol. 52, Issue 2 https://doi.org/10.1016/0022-2852(74)90117-9	journal	August 1974
Monte Carlo adiabatic simulation of equilibrium reacting systems: The ammonia synthesis reaction Lísal, Martin; Bendová, Magdalena; Smith, William R. Fluid Phase Equilibria, Vol. 235, Issue 1 https://doi.org/10.1016/j.fluid.2005.06.013	journal	August 2005
Vapor–Liquid Coexistence Curves for Methanol and Methane Using Dispersion-Corrected Density Functional Theory McGrath, Matthew J.; Kuo, I. -F. Will; Ghogomu, Julius N. The Journal of Physical Chemistry B, Vol. 115, Issue 40 https://doi.org/10.1021/jp205072v	journal	October 2011
An efficient approach to ab initio Monte Carlo simulation Leiding, Jeff; Coe, Joshua D. The Journal of Chemical Physics, Vol. 140, Issue 3 https://doi.org/10.1063/1.4855755	journal	January 2014
The reaction ensemble method for the computer simulation of chemical and phase equilibria. I. Theory and basic examples Smith, W. R.; Triska, B. The Journal of Chemical Physics, Vol. 100, Issue 4 https://doi.org/10.1063/1.466443	journal	February 1994
Using a classical potential as an efficient importance function for sampling from an ab initio potential Iftimie, Radu; Salahub, Dennis; Wei, Dongqing The Journal of Chemical Physics, Vol. 113, Issue 12 https://doi.org/10.1063/1.1289534	journal	January 2000
Microscopic Calculations of Hugoniot Curves of Neat Triaminotrinitrobenzene (TATB) and of Its Detonation Products Bourasseau, Emeric; Maillet, Jean-Bernard; Desbiens, Nicolas The Journal of Physical Chemistry A, Vol. 115, Issue 39 https://doi.org/10.1021/jp2047739	journal	October 2011
Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes Ryckaert, Jean-Paul; Ciccotti, Giovanni; Berendsen, Herman J. C. Journal of Computational Physics, Vol. 23, Issue 3 https://doi.org/10.1016/0021-9991(77)90098-5	journal	March 1977
van der Waals Volumes and Radii Bondi, A. The Journal of Physical Chemistry, Vol. 68, Issue 3, p. 441-451 https://doi.org/10.1021/j100785a001	journal	March 1964
Isothermal–isobaric Monte Carlo simulations of liquid lithium using density functional theory Gelb, Lev D.; Carnahan, Theodore N. Chemical Physics Letters, Vol. 417, Issue 4-6 https://doi.org/10.1016/j.cplett.2005.10.026	journal	January 2006
Density functional study of chemical reaction equilibrium for dimerization reactions in slit and cylindrical nanopores Malijevský, Alexandr; Lísal, Martin The Journal of Chemical Physics, Vol. 130, Issue 16 https://doi.org/10.1063/1.3125925	journal	April 2009
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Strict detailed balance is unnecessary in Monte Carlo simulation Manousiouthakis, Vasilios I.; Deem, Michael W. The Journal of Chemical Physics, Vol. 110, Issue 6 https://doi.org/10.1063/1.477973	journal	February 1999
Development of the ReaxFF Reactive Force Field for Describing Transition Metal Catalyzed Reactions, with Application to the Initial Stages of the Catalytic Formation of Carbon Nanotubes Nielson, Kevin D.; van Duin, Adri C. T.; Oxgaard, Jonas The Journal of Physical Chemistry A, Vol. 109, Issue 3 https://doi.org/10.1021/jp046244d	journal	January 2005
Reaction Mechanism of N ₂ /H ₂ Conversion to NH ₃ : A Theoretical Study Hwang, Der-Yan; Mebel, Alexander M. The Journal of Physical Chemistry A, Vol. 107, Issue 16 https://doi.org/10.1021/jp0270349	journal	April 2003
Equation of state and phase diagram of ammonia at high pressures from ab initio simulations Bethkenhagen, Mandy; French, Martin; Redmer, Ronald The Journal of Chemical Physics, Vol. 138, Issue 23 https://doi.org/10.1063/1.4810883	journal	June 2013
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties Elstner, M.; Porezag, D.; Jungnickel, G. Physical Review B, Vol. 58, Issue 11, p. 7260-7268 https://doi.org/10.1103/PhysRevB.58.7260	journal	September 1998
Does solvent density play a role in the keto–enol tautomerism of acetylacetone? Park, YoonKook; Heath Turner, C. The Journal of Supercritical Fluids, Vol. 37, Issue 2 https://doi.org/10.1016/j.supflu.2005.10.001	journal	April 2006
Optimal sampling efficiency in Monte Carlo simulation with an approximate potential Coe, Joshua D.; Sewell, Thomas D.; Shaw, M. Sam The Journal of Chemical Physics, Vol. 130, Issue 16 https://doi.org/10.1063/1.3116788	journal	April 2009
Extending the Time Scale in Atomistic Simulation of Materials Voter, Arthur F.; Montalenti, Francesco; Germann, Timothy C. Annual Review of Materials Research, Vol. 32, Issue 1 https://doi.org/10.1146/annurev.matsci.32.112601.141541	journal	August 2002
Efficient determination of Hugoniot states using classical molecular simulation techniques Brennan, John K.; Rice, Betsy M. Molecular Physics, Vol. 101, Issue 22 https://doi.org/10.1080/00268970310001636404	journal	November 2003
Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films Brenner, Donald W. Physical Review B, Vol. 42, Issue 15 https://doi.org/10.1103/PhysRevB.42.9458	journal	November 1990
Molecular simulations of Hugoniots of detonation product mixtures at chemical equilibrium: Microscopic calculation of the Chapman-Jouguet state Bourasseau, Emeric; Dubois, Vincent; Desbiens, Nicolas The Journal of Chemical Physics, Vol. 127, Issue 8 https://doi.org/10.1063/1.2766939	journal	August 2007
Monte Carlo simulation of equilibrium chemical composition of molecular fluid mixtures in the N _atoms PT ensemble Shaw, M. S. The Journal of Chemical Physics, Vol. 94, Issue 11 https://doi.org/10.1063/1.460188	journal	June 1991
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Chemical equilibrium in high pressure molecular fluid mixtures Shaw, M. S. High-pressure science and technology—1993, AIP Conference Proceedings https://doi.org/10.1063/1.46419	conference	January 1994
Equation of State Calculations by Fast Computing Machines Metropolis, Nicholas; Rosenbluth, Arianna W.; Rosenbluth, Marshall N. The Journal of Chemical Physics, Vol. 21, Issue 6 https://doi.org/10.1063/1.1699114	journal	June 1953
Toward a Monte Carlo program for simulating vapor–liquid phase equilibria from first principles McGrath, Matthew J.; Siepmann, J. Ilja; Kuo, I-Feng W. Computer Physics Communications, Vol. 169, Issue 1-3 https://doi.org/10.1016/j.cpc.2005.03.065	journal	July 2005
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
Nested Markov chain Monte Carlo sampling of a density functional theory potential: Equilibrium thermodynamics of dense fluid nitrogen Coe, Joshua D.; Sewell, Thomas D.; Shaw, M. Sam The Journal of Chemical Physics, Vol. 131, Issue 7 https://doi.org/10.1063/1.3200904	journal	August 2009
Simulating Fluid-Phase Equilibria of Water from First Principles ^† McGrath, Matthew J.; Siepmann, J. Ilja; Kuo, I-Feng W. The Journal of Physical Chemistry A, Vol. 110, Issue 2 https://doi.org/10.1021/jp0535947	journal	January 2006
Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models McGrath, Matthew J.; Kuo, I-F. Will; Ngouana W., Brice F. Physical Chemistry Chemical Physics, Vol. 15, Issue 32 https://doi.org/10.1039/c3cp51762d	journal	January 2013
Assessment of Two Surface Monte Carlo (TSMC) method to find stationary points of (H2O)15 and (H2O)20 clusters Bandyopadhyay, Pradipta Theoretical Chemistry Accounts, Vol. 120, Issue 1-3 https://doi.org/10.1007/s00214-007-0300-z	journal	May 2007
Reactive Monte Carlo and grand-canonical Monte Carlo simulations of the propene metathesis reaction system Hansen, Niels; Jakobtorweihen, Sven; Keil, Frerich J. The Journal of Chemical Physics, Vol. 122, Issue 16 https://doi.org/10.1063/1.1884108	journal	April 2005
Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface Nakayama, Akira; Seki, Nanami; Taketsugu, Tetsuya The Journal of Chemical Physics, Vol. 130, Issue 2 https://doi.org/10.1063/1.3055910	journal	January 2009
A new algorithm for Monte Carlo simulation of Ising spin systems Bortz, A. B.; Kalos, M. H.; Lebowitz, J. L. Journal of Computational Physics, Vol. 17, Issue 1 https://doi.org/10.1016/0021-9991(75)90060-1	journal	January 1975
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Simulation of chemical reaction equilibria and kinetics in heterogeneous carbon micropores Turner, C. Heath; Brennan, John K.; Pikunic, Jorge Applied Surface Science, Vol. 196, Issue 1-4 https://doi.org/10.1016/S0169-4332(02)00074-0	journal	August 2002
Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene Cawkwell, M. J.; Niklasson, Anders M. N.; Dattelbaum, Dana M. The Journal of Chemical Physics, Vol. 142, Issue 6 https://doi.org/10.1063/1.4907909	journal	February 2015
Liquid Water from First Principles: Investigation of Different Sampling Approaches Kuo, I-Feng W.; Mundy, Christopher J.; McGrath, Matthew J. The Journal of Physical Chemistry B, Vol. 108, Issue 34 https://doi.org/10.1021/jp047788i	journal	August 2004
First principles Monte Carlo simulations of aggregation in the vapor phase of hydrogen fluoride McGrath, Matthew J.; Ghogomu, Julius. N.; Mundy, Christopher J. Physical Chemistry Chemical Physics, Vol. 12, Issue 27 https://doi.org/10.1039/b924506e	journal	January 2010
Simplified LCAO Method for the Periodic Potential Problem Slater, J. C.; Koster, G. F. Physical Review, Vol. 94, Issue 6 https://doi.org/10.1103/PhysRev.94.1498	journal	June 1954
A Hybrid Monte Carlo Method for Equilibrium Equation of State of Detonation Products Shaw, M. Sam Shock Compression of Condensed Matter - 2001: 12th APS Topical Conference, AIP Conference Proceedings https://doi.org/10.1063/1.1483505	conference	January 2002
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
The reaction ensemble method for the computer simulation of chemical and phase equilibria. II. The Br2+Cl2+BrCl system Lı́sal, Martin; Nezbeda, Ivo; Smith, William R. The Journal of Chemical Physics, Vol. 110, Issue 17 https://doi.org/10.1063/1.478767	journal	May 1999
Ab initio simulations of hot dense methane during shock experiments Sherman, Benjamin L.; Wilson, Hugh F.; Weeraratne, Dayanthie Physical Review B, Vol. 86, Issue 22 https://doi.org/10.1103/PhysRevB.86.224113	journal	December 2012
Influence of chemical and physical surface heterogeneity on chemical reaction equilibria in carbon micropores Turner, C. Heath; Pikunic, Jorge; Gubbins, Keith E. Molecular Physics, Vol. 99, Issue 24 https://doi.org/10.1080/00268970110087254	journal	December 2001
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
ReaxFF: A Reactive Force Field for Hydrocarbons van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois The Journal of Physical Chemistry A, Vol. 105, Issue 41 https://doi.org/10.1021/jp004368u	journal	October 2001
Monte Carlo Simulation of Equilibrium Reactions at Modified Vapor−Liquid Interfaces Turner, C. Heath Langmuir, Vol. 23, Issue 5 https://doi.org/10.1021/la062979t	journal	February 2007
Molecular simulation of shocked materials using the reactive Monte Carlo method Brennan, John K.; Rice, Betsy M. Physical Review E, Vol. 66, Issue 2 https://doi.org/10.1103/PhysRevE.66.021105	journal	August 2002
Theoretical advances in the dissolution studies of mineral–water interfaces Nangia, Shikha; Garrison, Barbara J. Theoretical Chemistry Accounts, Vol. 127, Issue 4 https://doi.org/10.1007/s00214-010-0770-2	journal	June 2010
Interior Structure of Neptune: Comparison with Uranus Hubbard, W. B.; Nellis, W. J.; Mitchell, A. C. Science, Vol. 253, Issue 5020 https://doi.org/10.1126/science.253.5020.648	journal	August 1991
Canonical dynamics: Equilibrium phase-space distributions Hoover, William G. Physical Review A, Vol. 31, Issue 3 https://doi.org/10.1103/PhysRevA.31.1695	journal	March 1985
Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review† Heath Turner, C.; Brennan, John K.; Lísal, Martin Molecular Simulation, Vol. 34, Issue 2 https://doi.org/10.1080/08927020801986564	journal	February 2008
Molecular simulation of multicomponent reaction and phase equilibria in MTBE ternary system Lísal, Martin; Smith, William R.; Nezbeda, Ivo AIChE Journal, Vol. 46, Issue 4 https://doi.org/10.1002/aic.690460419	journal	April 2000
Mean-Value Point in the Brillouin Zone Baldereschi, A. Physical Review B, Vol. 7, Issue 12 https://doi.org/10.1103/PhysRevB.7.5212	journal	June 1973
Simulating the Reactions of CO ₂ in Aqueous Monoethanolamine Solution by Reaction Ensemble Monte Carlo Using the Continuous Fractional Component Method Balaji, Sayee Prasaad; Gangarapu, Satesh; Ramdin, Mahinder Journal of Chemical Theory and Computation, Vol. 11, Issue 6 https://doi.org/10.1021/acs.jctc.5b00160	journal	May 2015
Re-examining the properties of the aqueous vapor–liquid interface using dispersion corrected density functional theory Baer, Marcel D.; Mundy, Christopher J.; McGrath, Matthew J. The Journal of Chemical Physics, Vol. 135, Issue 12 https://doi.org/10.1063/1.3633239	journal	September 2011
Cavity-bias sampling in reaction ensemble Monte Carlo simulations Brennan*, J. K. Molecular Physics, Vol. 103, Issue 19 https://doi.org/10.1080/00268970500181004	journal	October 2005
Replica Exchange for Reactive Monte Carlo Simulations ^† Turner, C. Heath; Brennan, John K.; Lísal, Martin The Journal of Physical Chemistry C, Vol. 111, Issue 43 https://doi.org/10.1021/jp072655t	journal	November 2007
Hybrid Monte Carlo method for condensed-matter systems Mehlig, B.; Heermann, D. W.; Forrest, B. M. Physical Review B, Vol. 45, Issue 2 https://doi.org/10.1103/PhysRevB.45.679	journal	January 1992
Effect of confinement on chemical reaction equilibria: The reactions 2NO⇔(NO)2 and N2+3H2⇔2NH3 in carbon micropores Turner, C. Heath; Johnson, J. Karl; Gubbins, Keith E. The Journal of Chemical Physics, Vol. 114, Issue 4 https://doi.org/10.1063/1.1328756	journal	January 2001
Tight-binding models and density-functional theory Foulkes, W. Matthew C.; Haydock, Roger Physical Review B, Vol. 39, Issue 17 https://doi.org/10.1103/PhysRevB.39.12520	journal	June 1989
A general method for numerically simulating the stochastic time evolution of coupled chemical reactions Gillespie, Daniel T. Journal of Computational Physics, Vol. 22, Issue 4 https://doi.org/10.1016/0021-9991(76)90041-3	journal	December 1976
Reactive canonical Monte Carlo: A new simulation technique for reacting or associating fluids Johnson, J. Karl; Panagiotopoulos, Athanassios Z.; Gubbins, Keith E. Molecular Physics, Vol. 81, Issue 3 https://doi.org/10.1080/00268979400100481	journal	February 1994
Monte Carlo simulations using sampling from an approximate potential Gelb, Lev D. The Journal of Chemical Physics, Vol. 118, Issue 17 https://doi.org/10.1063/1.1563597	journal	May 2003
Erratum: Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films Brenner, Donald W. Physical Review B, Vol. 46, Issue 3 https://doi.org/10.1103/PhysRevB.46.1948.2	journal	July 1992
Isobaric-Isothermal Monte Carlo Simulations from First Principles: Application to Liquid Water at Ambient Conditions McGrath, Matthew J.; Siepmann, J. Ilja; Kuo, I-Feng W. ChemPhysChem, Vol. 6, Issue 9 https://doi.org/10.1002/cphc.200400580	journal	September 2005
Vapor–liquid equilibria of water from first principles: comparison of density functionals and basis sets McGrath, M. J.; Siepmann, J. I.; Kuo, I. -F. W. Molecular Physics, Vol. 104, Issue 22-24 https://doi.org/10.1080/00268970601014781	journal	November 2006
Density functional theory guided Monte Carlo simulations: Application to melting of Na ₁₃ Bulusu, Satya; Fournier, René The Journal of Chemical Physics, Vol. 136, Issue 6 https://doi.org/10.1063/1.3684628	journal	February 2012

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