Molecular dynamics of combustion reactions in supercritical carbon dioxide. Part 4: boxed MD study of formyl radical dissociation and recombination

Panteleev, Sergey V.; Masunov, Artëm E.; Vasu, Subith S.

doi:10.1007/s00894-018-3912-4

Title: Molecular dynamics of combustion reactions in supercritical carbon dioxide. Part 4: boxed MD study of formyl radical dissociation and recombination

Journal Article · Thu Jan 10 00:00:00 EST 2019 · Journal of Molecular Modeling

DOI:https://doi.org/10.1007/s00894-018-3912-4· OSTI ID:1543493

Panteleev, Sergey V. ^[1];

^[2]; Vasu, Subith S. ^[3]

Univ. of Central Florida, Orlando, FL (United States). NanoScience Technology Center; Lobachevsky State Univ. of Nizhny Novgorod (Russia)
Univ. of Central Florida, Orlando, FL (United States). NanoScience Technology Center; Univ. of Central Florida, Orlando, FL (United States). School of Modeling, Simulation, and Training; South Ural State Univ. (Russia); National Research Nuclear Univ. MEPhI, Moscow (Russia)
Univ. of Central Florida, Orlando, FL (United States). Center for Advanced Turbomachinery and Energy Research (CATER), Mechanical and Aerospace Engineering

Fossil fuel oxy-combustion is an emergent technology where habitual nitrogen diluent is replaced by high pressure (supercritical) carbon dioxide. The supercritical state of CO2 increases the efficiency of the energy conversion and the absence of nitrogen from the reaction mixture reduces pollution by NOx. However, the effects of a supercritical environment on elementary reactions kinetics are not well understood at present. We used boxed molecular dynamics simulations at the QM/MM theory level to predict the kinetics of dissociation/recombination reaction HCO• + [M] ↔ H• + CO + [M], an important elementary step in many combustion processes. A wide range of temperatures (400–1600 K) and pressures (0.3–1000 atm) were studied. Potentials of mean force were plotted and used to predict activation free energies and rate constants. Based on the data obtained, extended Arrhenius equation parameters were fitted and tabulated. The apparent activation energy for the recombination reaction becomes negative above 30 atm. As the temperature increased, the pressure effect on the rate constant decreased. While at 400 K the pressure increase from 0.3 atm to 300 atm accelerated the dissociation reaction by a factor of 250, at 1600 K the same pressure increase accelerated this reaction by a factor of 100.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of Central Florida, Orlando, FL (United States)

Sponsoring Organization:: USDOE Office of Fossil Energy (FE)

DOE Contract Number:: FE0025260

OSTI ID:: 1543493

Journal Information:: Journal of Molecular Modeling, Vol. 25, Issue 2; ISSN 1610-2940

Publisher:: Springer-Verlag

Country of Publication:: United States

Language:: English

References (53)

Detection of the formyl radical in a methane/oxygen flame by resonance ionization Bernstein, Jeffrey S.; Song, Xiao-mei; Cool, Terrill A. Chemical Physics Letters, Vol. 145, Issue 3 https://doi.org/10.1016/0009-2614(88)80176-3	journal	April 1988
Cavity ringdown laser absorption spectroscopy detection of formyl (HCO) radical in a low pressure flame Scherer, J. J.; Rakestraw, D. J. Chemical Physics Letters, Vol. 265, Issue 1-2 https://doi.org/10.1016/S0009-2614(96)01403-0	journal	January 1997
Pulse Radiolysis Studies. XX. Kinetics of Some Addition Reactions of Gaseous Hydrogen Atoms by Fast Lyman‐ α Absorption Spectrophotometry Hikida, T.; Eyre, J. A.; Dorfman, Leon M. The Journal of Chemical Physics, Vol. 54, Issue 8 https://doi.org/10.1063/1.1675360	journal	April 1971
The thermal unimolecular decomposition of HCO: effects of state specific rate constants on the thermal rate constantElectronic supplementary information (ESI) available: Experimental data and conditions. See http://www.rsc.org/suppdata/cp/b4/b402139h/ Hippler, Horst; Krasteva, Nikolina; Striebel, Frank Physical Chemistry Chemical Physics, Vol. 6, Issue 13 https://doi.org/10.1039/b402139h	journal	January 2004
Frequency modulation (FM) spectroscopy: Theory of lineshapes and signal-to-noise analysis Bjorklund, G. C.; Levenson, M. D.; Lenth, W. Applied Physics B Photophysics and Laser Chemistry, Vol. 32, Issue 3 https://doi.org/10.1007/BF00688820	journal	November 1983
Molecular Dynamics Simulation of Transport and Structural Properties of CO ₂ Using Different Molecular Models Zhong, Haimin; Lai, Shuhui; Wang, Jinyang Journal of Chemical & Engineering Data, Vol. 60, Issue 8 https://doi.org/10.1021/je5009526	journal	June 2015
The oxidation of formaldehyde. Part 2.—General discussion and mechanism of the reaction Horner, E. C. A.; Style, D. W. G.; Summers, D. Trans. Faraday Soc., Vol. 50, Issue 0 https://doi.org/10.1039/TF9545001201	journal	January 1954
Chemical Kinetic Data Base for Combustion Chemistry. Part I. Methane and Related Compounds Tsang, W.; Hampson, R. F. Journal of Physical and Chemical Reference Data, Vol. 15, Issue 3 https://doi.org/10.1063/1.555759	journal	July 1986
Activation energy for the gas phase reaction of hydrogen atoms with carbon monoxide Wang, H. Y.; Eyre, J. A.; Dorfman, Leon M. The Journal of Chemical Physics, Vol. 59, Issue 9 https://doi.org/10.1063/1.1680740	journal	November 1973
Boxed Molecular Dynamics: A Simple and General Technique for Accelerating Rare Event Kinetics and Mapping Free Energy in Large Molecular Systems Glowacki, David R.; Paci, Emanuele; Shalashilin, Dmitrii V. The Journal of Physical Chemistry B, Vol. 113, Issue 52 https://doi.org/10.1021/jp9074898	journal	December 2009
CHARMM: The biomolecular simulation program Brooks, B. R.; Brooks, C. L.; Mackerell, A. D. Journal of Computational Chemistry, Vol. 30, Issue 10 https://doi.org/10.1002/jcc.21287	journal	July 2009
Reaction and relaxation of vibrationally excited formyl radicals Langford, Andrew O.; Moore, C. Bradley The Journal of Chemical Physics, Vol. 80, Issue 9 https://doi.org/10.1063/1.447251	journal	May 1984
Pressure Dependence and Third Body Effects on the Rate Constants for H+O ₂ , H+NO, and H+CO Ahumada, J. J.; Michael, J. V.; Osborne, D. T. The Journal of Chemical Physics, Vol. 57, Issue 9 https://doi.org/10.1063/1.1678839	journal	November 1972
The photolysis of gaseous aldehydes. II. The decomposition of formyl and acetyl radicals Dorman, Fh; Buchanan, As Australian Journal of Chemistry, Vol. 9, Issue 1 https://doi.org/10.1071/CH9560034	journal	January 1956
The addition and dissociation reaction atomic hydrogen + carbon monoxide .dblharw. oxomethyl. 1. Theoretical RRKM studies Wagner, Albert F.; Bowman, Joel M. The Journal of Physical Chemistry, Vol. 91, Issue 20 https://doi.org/10.1021/j100304a036	journal	September 1987
High temperature pyrolysis of formaldehyde in shock waves Hidaka, Yoshiaki; Taniguchi, Takashi; Kamesawa, Takashi International Journal of Chemical Kinetics, Vol. 25, Issue 4 https://doi.org/10.1002/kin.550250409	journal	April 1993
Potentials of Mean Force between Ionizable Amino Acid Side Chains in Water Masunov, Artëm; Lazaridis, Themis Journal of the American Chemical Society, Vol. 125, Issue 7 https://doi.org/10.1021/ja025521w	journal	February 2003
Boxed Molecular Dynamics: Decorrelation Time Scales and the Kinetic Master Equation Glowacki, David R.; Paci, Emanuele; Shalashilin, Dmitrii V. Journal of Chemical Theory and Computation, Vol. 7, Issue 5 https://doi.org/10.1021/ct200011e	journal	April 2011
The addition and dissociation reaction atomic hydrogen + carbon monoxide .dblharw. oxomethyl. 2. Experimental studies and comparison with theory Timonen, Raimo S.; Ratajczak, Emil.; Gutman, David. The Journal of Physical Chemistry, Vol. 91, Issue 20 https://doi.org/10.1021/j100304a037	journal	September 1987
A study of acetylene-oxygen flames Browne, W. G.; Porter, R. P.; Verlin, J. D. Symposium (International) on Combustion, Vol. 12, Issue 1 https://doi.org/10.1016/S0082-0784(69)80482-0	journal	January 1969
Flame structure studies by high resolution quadrupole mass spectrometry Hennessy, R. J.; Peacock, S. J.; Smith, D. B. Combustion and Flame, Vol. 58, Issue 1 https://doi.org/10.1016/0010-2180(84)90080-4	journal	October 1984
Studies in electron impact methods. Part 1.—Formaldehyde, deuteroformaldehyde and some related compounds Reed, Rowland I. Trans. Faraday Soc., Vol. 52, Issue 0 https://doi.org/10.1039/TF9565201195	journal	January 1956
The NIST Chemistry WebBook: A Chemical Data Resource on the Internet ^† Linstrom, Peter J.; Mallard, William G. Journal of Chemical & Engineering Data, Vol. 46, Issue 5 https://doi.org/10.1021/je000236i	journal	September 2001
A b i n i t i o calculations of electronic and vibrational energies of HCO and HOC Bowman, Joel M.; Bittman, Joseph S.; Harding, Lawrence B. The Journal of Chemical Physics, Vol. 85, Issue 2 https://doi.org/10.1063/1.451246	journal	July 1986
Entropic approach to Brownian movement Neumann, Richard M. American Journal of Physics, Vol. 48, Issue 5 https://doi.org/10.1119/1.12095	journal	May 1980
A comprehensive kinetic mechanism for CO, CH ₂ O, and CH ₃ OH combustion : Comprehensive Kinetic Mechanism for CO, CH Li, Juan; Zhao, Zhenwei; Kazakov, Andrei International Journal of Chemical Kinetics, Vol. 39, Issue 3 https://doi.org/10.1002/kin.20218	journal	January 2007
A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations Field, Martin J.; Bash, Paul A.; Karplus, Martin Journal of Computational Chemistry, Vol. 11, Issue 6 https://doi.org/10.1002/jcc.540110605	journal	July 1990
CHARMM: A program for macromolecular energy, minimization, and dynamics calculations Brooks, Bernard R.; Bruccoleri, Robert E.; Olafson, Barry D. Journal of Computational Chemistry, Vol. 4, Issue 2 https://doi.org/10.1002/jcc.540040211	journal	July 1983
A kinetic study of the pyrolysis of methanol using shock tube and computer simulation techniques Cribb, Peter H.; Dove, John E.; Yamazaki, Satoshi Combustion and Flame, Vol. 88, Issue 2 https://doi.org/10.1016/0010-2180(92)90050-Y	journal	February 1992
Elementary reactions of formyl (HCO) radical studied by laser photolysis—transient absorption spectroscopy Krasnoperov, L. N.; Chesnokov, E. N.; Stark, H. Proceedings of the Combustion Institute, Vol. 30, Issue 1 https://doi.org/10.1016/j.proci.2004.08.223	journal	January 2005
Molecular Dynamics Study of Combustion Reactions in a Supercritical Environment. Part 1: Carbon Dioxide and Water Force Field Parameters Refitting and Critical Isotherms of Binary Mixtures Masunov, Artëm E.; Atlanov, Arseniy A.; Vasu, Subith S. Energy & Fuels, Vol. 30, Issue 11 https://doi.org/10.1021/acs.energyfuels.6b01927	journal	October 2016
Non-equilibrium reaction and relaxation dynamics in a strongly interacting explicit solvent: F + CD ₃ CN treated with a parallel multi-state EVB model Glowacki, David R.; Orr-Ewing, Andrew J.; Harvey, Jeremy N. The Journal of Chemical Physics, Vol. 143, Issue 4 https://doi.org/10.1063/1.4926996	journal	July 2015
Quantitative detection of HCO behind shock waves: The thermal decomposition of HCO Friedrichs, Gernot; Herbon, John T.; Davidson, David F. Physical Chemistry Chemical Physics, Vol. 4, Issue 23 https://doi.org/10.1039/b205692e	journal	October 2002
Unimolecular Dissociation of Formyl Radical, HCO → H + CO, Studied over 1−100 Bar Pressure Range Krasnoperov, Lev N.; Chesnokov, Evgeni N.; Stark, Harald The Journal of Physical Chemistry A, Vol. 108, Issue 52 https://doi.org/10.1021/jp0403994	journal	December 2004
Mechanism for the Homogeneous Thermal Oxidation of Methane in the Gasphase Tsuboi, Takao Japanese Journal of Applied Physics, Vol. 15, Issue 1 https://doi.org/10.1143/JJAP.15.159	journal	January 1976
Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen Potoff, Jeffrey J.; Siepmann, J. Ilja AIChE Journal, Vol. 47, Issue 7, p. 1676-1682 https://doi.org/10.1002/aic.690470719	journal	July 2001
Potential‐Energy Surface for H ₃ Shavitt, I.; Stevens, R. M.; Minn, F. L. The Journal of Chemical Physics, Vol. 48, Issue 6 https://doi.org/10.1063/1.1669504	journal	March 1968
Kinetics of the Gas Phase Reaction CH ₃ + HO ₂ Sangwan, Manuvesh; Krasnoperov, Lev N. The Journal of Physical Chemistry A, Vol. 117, Issue 14 https://doi.org/10.1021/jp4000889	journal	March 2013
Ground states of molecules. 38. The MNDO method. Approximations and parameters Dewar, Michael J. S.; Thiel, Walter Journal of the American Chemical Society, Vol. 99, Issue 15 https://doi.org/10.1021/ja00457a004	journal	June 1977
Overcoming free energy barriers using unconstrained molecular dynamics simulations Hénin, Jérôme; Chipot, Christophe The Journal of Chemical Physics, Vol. 121, Issue 7 https://doi.org/10.1063/1.1773132	journal	August 2004
Laser Studies of Small Radicals in Rich Methane Flames: OH, HCO, and ¹ CH ₂ McIlroy, Andrew Israel Journal of Chemistry, Vol. 39, Issue 1 https://doi.org/10.1002/ijch.199900006	journal	January 1999
Absolute HCO concentration measurements in methane/air flame using intracavity laser spectroscopy Lozovsky, Vladimir A.; Cheskis, Sergey; Kachanov, Alexander The Journal of Chemical Physics, Vol. 106, Issue 20 https://doi.org/10.1063/1.473900	journal	May 1997
Reaction and relaxation at surface hotspots: using molecular dynamics and the energy-grained master equation to describe diamond etching Glowacki, David R.; Rodgers, W. J.; Shannon, Robin Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 375, Issue 2092 https://doi.org/10.1098/rsta.2016.0206	journal	March 2017
Why Are Some Reactions Slower at Higher Temperatures? Revell, Laura E.; Williamson, Bryce E. Journal of Chemical Education, Vol. 90, Issue 8 https://doi.org/10.1021/ed400086w	journal	May 2013
A smooth particle mesh Ewald method Essmann, Ulrich; Perera, Lalith; Berkowitz, Max L. The Journal of Chemical Physics, Vol. 103, Issue 19 https://doi.org/10.1063/1.470117	journal	November 1995
847. The thermal decomposition of acetaldehyde: the formation of hydrogen Trenwith, A. B. Journal of the Chemical Society (Resumed) https://doi.org/10.1039/jr9630004426	journal	January 1963
Intracavity laser absorption spectroscopy detection of HCO radicals in atmospheric pressure hydrocarbon flames Cheskis, Sergey The Journal of Chemical Physics, Vol. 102, Issue 4 https://doi.org/10.1063/1.468713	journal	January 1995
Computing accurate potentials of mean force in electrolyte solutions with the generalized gradient-augmented harmonic Fourier beads method Khavrutskii, Ilja V.; Dzubiella, Joachim; McCammon, J. Andrew The Journal of Chemical Physics, Vol. 128, Issue 4 https://doi.org/10.1063/1.2825620	journal	January 2008
Molecular models for recombination and disproportionation of radicals Benson, Sidney W. Canadian Journal of Chemistry, Vol. 61, Issue 5 https://doi.org/10.1139/v83-158	journal	May 1983
Molden: a pre- and post-processing program for molecular and electronic structures* Schaftenaar, G.; Noordik, J. H. Journal of Computer-Aided Molecular Design, Vol. 14, Issue 2, p. 123-134 https://doi.org/10.1023/A:1008193805436	journal	February 2000
Reaction mechanisms and rate constants ofelementary steps in methane-oxygen flames Peeters, Jozef; Mahnen, Gilbert Symposium (International) on Combustion, Vol. 14, Issue 1 https://doi.org/10.1016/S0082-0784(73)80015-3	journal	January 1973
Laser-induced fluorescence detection of HCO in a low-pressure flame Jeffries, Jay B.; Crosley, David R.; Wysong, Ingrid J. Symposium (International) on Combustion, Vol. 23, Issue 1 https://doi.org/10.1016/S0082-0784(06)80465-0	journal	January 1991
HCO concentration in flames via quantitative laser-induced fluorescence Diau, Eric W. -G.; Smith, Gregory P.; Jeffries, Jay B. Symposium (International) on Combustion, Vol. 27, Issue 1 https://doi.org/10.1016/S0082-0784(98)80434-7	journal	January 1998

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