Vadim Knyazev's Headshot

Department

  • Chemistry

    • School

  • School of Arts and Sciences

    • Expertise

  • Chemical Kinetics
  • Theoretical and Computational Chemistry
  • Combustion Chemistry
  • Polymer Pyrolysis
  • Collision Induced Ion Fragmentation

    • Research Interest:

    • Combustion and pyrolysis chemistry
    • Kinetics and mechanisms of elementary chemical reactions
    • Modeling of collision-induced dissociation in mass spectrometry

    Includes experimental and theoretical studies of the kinetics of elementary gas-phase chemical reactions important in the chemistry of combustion of hydrocarbons and halogenated hydrocarbons and collision-induced dissociation of ions in mass spectrometers. Experimental research encompasses studies of radical-radical reactions, unimolecular reactions of free radicals, kinetics and thermochemistry of the reactions of polyatomic free radicals with stable molecules, and studies of H and Cl atom reaction with hydrocarbons and chlorinated hydrocarbons. Theoretical research involves development of modeling methods in chemical kinetics and thermodynamics, ab initio studies of reaction paths and molecular properties, analysis and modeling of the experimental results, TST/RRKM/Master Equation and Monte Carlo modeling of reaction rates and collisional energy transfer.

    Publications

    Vadim D. Knyazev. Kinetics of the R + O2 → R–HO + OH reactions of substituted methyl radicals: Effects of Cl, F, and CF3 substitution and notes on the RO + O producing channel. Chem. Phys. Lett., 808,140121(2022). https://doi.org/10.1016/j.cplett.2022.140121

    Vadim D. Knyazev. Kinetics of three reactions involving the azide radical: H + HN3, thermal decomposition of N3, and N3 + HN3.  Chem. Phys. Lett., 771, 138515 (2021). https://doi.org/10.1016/j.cplett.2021.138515

    Vadim D. Knyazev. Kinetics of the Reaction of the Cyclopentadienyl Radical with Nitrogen Dioxide. J. Phys. Chem. A, 122 (35), 6978–6984 (2018). https://doi.org/10.1021/acs.jpca.8b05854

    V. D. Knyazev. Kinetics and mechanism of the reactions of chloromethyl radical with acetylene and decomposition of 1-chloroallyl and 2-chloromethyl vinyl radicals. Chem. Phys. Lett., 691, 431-436 (2018). https://doi.org/10.1016/j.cplett.2017.11.057

    Vadim  D. Knyazev. Kinetics and mechanism of the reaction of recombination of vinyl and hydroxyl radicals. Chem. Phys. Lett., 685, 165-170 (2017). https://doi.org/10.1016/j.cplett.2017.07.040

    Konstantin V. Popov, Vadim D. Knyazev. Initial Stages of the Pyrolysis of Polyethylene. J. Phys. Chem., 119, 11737 – 11760 (2015). DOI: 10.1021/acs.jpca.5b07440

    Vadim D. Knyazev, Konstantin V. Popov.  Kinetics of the Self-Reaction of Cyclopentadienyl Radicals. J. Phys. Chem. A, 119, 7418–7429 (2015). DOI: 10.1021/acs.jpca.5b00644

    E. S. Vasiliev, V. D. Knyazev, G. V. Karpov, and I. I. Morozov.  Kinetics and Mechanism of the Reaction of Fluorine Atoms with Pentafluoropropionic Acid. J. Phys. Chem. A, 118(23), 4013–4018 (2014).

    Konstantin V. Popov, Vadim D. Knyazev.  Molecular Dynamics Simulation of C–C Bond Scission in Polyethylene and Linear Alkanes: Effects of the Condensed Phase. J. Phys. Chem. A, 118(12), 2187–2195 (2014).

    Oleg P. Korobeinichev, Alexander A. Paletsky, Tatyana A. Bolshova, and Vadim D. Knyazev. A numerical study of the superadiabatic flame temperature phenomenon in HN3 flames. Combustion Theory and Modeling, 16(5), 927–939 (2012).

    Oleg P. Korobeinichev, Alexander A. Paletsky, N.V. Budachov, Tatyana A. Bolshova, and Vadim D. Knyazev. Modeling of Self-Ignition, Structure, and Velocity of Propagation of the Flame of Hydrogen Azide. International Journal of Energetic Materials and Chemical Propulsion, 10, 107–122 (2011).

    Ksenia A. Loginova, Vadim D. Knyazev. Kinetics of the Self-Reactions of Neopentyl Radicals. Chem. Phys. Lett., 513, 37 - 41 (2011).

    E. S. Vasiliev, V. D. Knyazev, E. S. Savelieva, I. I. Morozov. Kinetics and Mechanism of the Reaction of Fluorine Atoms with Trifluoroacetic Acid. Chem. Phys. Lett., 512, 172 - 177 (2011).

    Ksenia A. Loginova, Vadim D. Knyazev. Kinetics of the Self-Reaction of Cyclohexyl Radicals. J. Phys. Chem. A, 115, 8616–8622 (2011).

    Vadim D. Knyazev, Stephen E. Stein. Monte Carlo/RRKM/Classical Trajectories Modeling of Collisional Excitation and Dissociation of n-Butylbenzene Ion in Multipole Collision Cells of Tandem Mass Spectrometers. J. Phys. Chem. A, 114, 6384–6393 (2010).

    Vadim D. Knyazev, Stephen E. Stein. Classical Trajectories and RRKM Modeling of Collisional Excitation and Dissociation of Benzylammonium and tert-Butyl Benzylammonium Ions in a Quadrupole-Hexapole-Quadrupole Tandem Mass Spectrometer. J. Am. Soc. Mass Spectrom. 21, 425-439 (2010).

    Vadim D. Knyazev, Oleg P. Korobeinichev. Thermal Decomposition of HN3. J. Phys. Chem. A, 114, 839-846 (2010).

    Mikhail G. Bryukov, Vadim D. Knyazev, William M. Gehling, Jr., Barry Dellinger. Kinetics of the Gas-Phase Reaction of OH with Chlorobenzene. J. Phys. Chem. A, 113, 10452 - 10459 (2009).

    David L. Osborn, Peng Zou, Howard Johnsen, Carl C. Hayden, Craig A. Taatjes, Vadim D. Knyazev, Simon W. North, Darcy S. Peterka, Musahid Ahmed, Stephen R. Leone. The multiplexed chemical kinetic photoionization mass spectrometer: A new approach to isomer-resolved chemical kinetics. Rev. Sci. Instrum., 79, 104103 (2008).

    Marc R. Nyden, Stanislav I. Stoliarov, Vadim D. Knyazev. Modeling the Thermal Decomposition of Large Molecules and Nanostructures, in Multiscale Simulation Methods for Nanomaterials, Richard B. Ross, Sanat Mohanty, Editors, Wiley, pp 219-244 (2008).

    Vadim D. Knyazev. Effects of Chain Length on the Rates of C-C Bond Dissociation in Linear Alkanes and Polyethylene. J. Phys. Chem. A, 111, 3875 - 3883 (2007).

    D. A. Knyazev, A. V. Zhevnerov, V. M. Ivanov, V. D. Knyazev. Blister-colorimetric determination of phosphate ions in water, agricultural samples, and biological samples. J. Analyt. Chem., 62, 37-41 (2007).

    D. A. Knyazev, A. V. Zhevnerov, V. M. Ivanov, V. D. Knyazev. Correction of a calibration scale for the rapid visual semiquantitative determination of phosphate ions in agricultural samples. J. Analyt. Chem., 61, 1149-1153 (2006).

    Mikhail G. Bryukov, Barry Dellinger, Vadim D. Knyazev. Kinetic Study of the Gas-Phase Reaction of OH with Br2. J. Phys. Chem. A, 110, 9169-9174 (2006).

    Mikhail G. Bryukov, Barry Dellinger, Vadim D. Knyazev. Kinetics of the Gas-Phase Reaction of OH with HCl. J. Phys. Chem. A, 110, 936-943 (2006).

    Alexander A. Shestov, Konstantin V. Popov, Vadim D. Knyazev. Kinetics of the Unimolecular Decomposition of the 2-Chloroallyl Radical. J. Phys. Chem. A, 109, 8149-8157 (2005).

    Alexander A. Shestov, Konstantin V. Popov, Irene R. Slagle, Vadim D. Knyazev. Kinetics of the Reaction Between Vinyl Radical and Ethylene. Chem. Phys. Lett., 408, 339-343 (2005).

    Alexander A. Shestov, Konstantin V. Popov, Vadim D. Knyazev. Kinetics of the CH2Cl + CH3 and CHCl2 + CH3 Radical-Radical Reactions. J. Phys. Chem. A, 109, 6249-6254 (2005).

    Alexander A. Shestov, Vadim D. Knyazev. Kinetics and Thermochemistry of the Reaction of 2-Chloroallyl Radicals with Molecular Oxygen. J. Phys. Chem. A, 108, 11339 – 11344 (2004).

    Vadim D. Knyazev. Reactivity Extrapolation from Small to Large Molecular Systems via Isodesmic Reactions for Transition States. J. Phys. Chem. A, 108, 10714-10722 (2004).

    Mikhail G. Bryukov, Vadim D. Knyazev, Slawomir M. Lomnicki, Cheri A. McFerrin, Barry Dellinger. Temperature-Dependent Kinetics of the Gas-Phase Reactions of OH with Cl2, CH4, and C3H8. J. Phys. Chem. A, 108, 10464 – 10472 (2004).

    Alexander A. Shestov, Sofya A. Kostina, Vadim D. Knyazev. Thermal Decomposition of Dichloroketene and its Reaction with H Atoms. Proc. Combust. Inst., 30, 975-983 (2005).

    Vadim D. Knyazev. Isodesmic Reactions for Transition States: Reactions of Cl Atoms With Methane and Halogenated Methanes. J. Phys. Chem. A, 107, 11082-11091 (2003).

    Sofya A. Kostina, Alexander A. Shestov, Vadim D. Knyazev. Kinetics of the Reaction of the CCl2 Biradical with Molecular Chlorine. J. Phys. Chem. A, 107, 10292-10295 (2003).

    Alexander A. Shestov, Sofya A. Kostina, Eugene V. Shafir, Irene R. Slagle, Vadim D. Knyazev. Kinetics of the Reaction of the CCl2 Biradical with NO. Chem. Phys. Lett., 381, 766 - 770 (2003).

    Eugene R. Shafir, Irene R. Slagle, Vadim D. Knyazev. Kinetics and Products of the Self-Reaction of Propargyl Radicals. J. Phys. Chem. A, 107, 8893-8903 (2003).

    Vadim D. Knyazev, Irene R. Slagle, Mikhail G. Bryukov. Kinetics of the CCl3 + CH3 Radical-Radical Reaction. J. Phys. Chem. A, 107, 6558 - 6564 (2003).

    Mikhail G. Bryukov, Sofya A. Kostina, Vadim D. Knyazev. Kinetics of the Unimolecular Decomposition of the C2Cl3 Radical. J. Phys. Chem. A, 107, 6574 - 6579 (2003).

    Mikhail G. Bryukov, Irene R. Slagle, Vadim D. Knyazev. Kinetics of Reactions of Cl Atoms with Ethane, Chloroethane, and 1,1-Dichloroethane. J. Phys. Chem. A, 107, 6565 - 6573 (2003).

    Eugene R. Shafir, Irene R. Slagle, Vadim D. Knyazev. Kinetics of the Self Reaction of C2H5 Radicals. J. Phys. Chem. A, 107, 6804 - 6813 (2003).

    Sofya A. Kostina, Mikhail G. Bryukov, Alexander A. Shestov, Vadim D. Knyazev. Kinetics of the Reaction of C2Cl3 with Cl2. J. Phys. Chem. A, 107, 1776 - 1778 (2003).

    Vadim D. Knyazev. Computational Study of the Reactions of H Atoms With Chlorinated Alkanes. Isodesmic Reactions for Transition States. J. Phys. Chem. A, 106, 11603 - 11615 (2002).

    Mikhail G. Bryukov, Irene R. Slagle, Vadim D. Knyazev. Kinetics of Reactions of Cl Atoms With Methane and Chlorinated Methanes. J. Phys. Chem. A, 106, 10532 - 10542 (2002).

    Vadim D. Knyazev. Formation of CO in the Reaction of Oxygen Atoms with CH3: Reaction over a Barrier but Not through a Saddle Point. J. Phys. Chem. A, 106, 8741-8756 (2002).

    Vadim D. Knyazev, Irene R. Slagle. Kinetics of the Reaction Between Propargyl Radical and Acetylene. J. Phys. Chem. A, 106, 5613-5617 (2002).

    Stanislav I. Stoliarov, Vadim D. Knyazev, Irene R. Slagle. Computational Study of the Mechanism and Product Yields in the Reaction Systems C2H3 + CH3 ® C3H6 ® H + C3H5 and C2H3 + CH3 ® CH4 + C2H2. J. Phys. Chem. A, 106, 6952 (2002).

    Mikhail N. Kislitsyn, Irene R. Slagle, Vadim D. Knyazev. Kinetics of the Reaction Between Methyl Radical and Acetylene. Proc. Combust. Inst., 29, 1237-1245 (2002).

    Gregory T. Linteris, Vadim D. Knyazev, Valery I. Babushok. Inhibition of Premixed Methane Flames by Manganese and Tin Compounds. Combust. Flame, 129, 221 (2002).

    D. A. Knyazev, V. M. Ivanov, S. G. Samokhvalov, Yu. A. Zolotov, V. M. Markina, V. D. Knyazev. Blister Drop-Pellet Tests for Nitrates and Nitrites. J. Analyt. Chem., 57, 85 (2002).

    D. A. Knyazev, A. D. Fokin, V. D. Knyazev. The Role of Humic Substances in Formation of Ion-Conductive Soil Structures. Eurasian Soil Science, 35, 132 (2002).

    Vadim D. Knyazev, Irene R. Slagle. Kinetics of the Reactions of n-Alkyl (C2H5, n-C3H7, and n-C4H9) Radicals with CH3. J. Phys. Chem. A, 105, 6490 (2001).

    Mikhail G. Bryukov, Irene R. Slagle, Vadim D. Knyazev. Kinetics of Reactions of H Atoms With Ethane and Chlorinated Ethanes. J. Phys. Chem. A, 105, 6900 (2001).

    Vadim D. Knyazev, Irene R. Slagle. Kinetics of the Reactions of Allyl and Propargyl Radicals with CH3. J. Phys. Chem. A, 105, 3196 (2001).

    Mikhail G. Bryukov, Irene R. Slagle, Vadim D. Knyazev. Kinetics of Reactions of H Atoms With Methane and Chlorinated Methanes. J. Phys. Chem. A, 105, 3107 (2001).

    S. I. Stoliarov, A. Bencsura, E. Shafir, V. D. Knyazev, I. R. Slagle. Kinetics of the Reaction of the CHCl2 Radical With Oxygen Atoms. J. Phys. Chem. A, 105, 76 (2001).

    V. D. Knyazev, W. Tsang. Chemically and Thermally Activated Decomposition of Secondary Butyl Radical. J. Phys. Chem. A, 104, 10747 (2000).

    S. I. Stoliarov, V. D. Knyazev, I. R. Slagle. Experimental Study of the Reaction between Vinyl and Methyl Radicals in the Gas Phase. Temperature and Pressure Dependence of Overall Rate Constants and Product Yields. J. Phys. Chem. A, 104, 9687 (2000).

    V. D. Knyazev. Comment on ‘‘Hindered rotor density-of-states interpolation function’’[J. Chem. Phys. 106, 6675 (1997)] and ‘‘The hindered rotor density-of-states’’ [J. Chem. Phys. 108, 1748 (1998)]. J. Chem. Phys., 111, 7161 (1999).

    V. D. Knyazev, W. Tsang. Incorporation of Non-Steady-State Unimolecular and Chemically Activated Kinetics into Complex Kinetic Schemes. 1. Isothermal Kinetics at Constant Pressure. J. Phys. Chem. A, 103, 3944 (1999).

    V. D. Knyazev, I. J. Kalinovski, I. R. Slagle. Kinetics of the CH2CH2Cl ó C2H4 + Cl Reaction. J. Phys. Chem. A, 103, 3216 (1999).

    V. D. Knyazev, W. Tsang. Non-Harmonic Degrees of Freedom: Densities of States and Thermodynamic Functions. J. Phys. Chem. A, 102, 9167 (1998).

    V. D. Knyazev, I. R. Slagle. Thermochemistry and Kinetics of the Reaction of 1-Methylallyl Radicals With Molecular Oxygen. J. Phys. Chem. A, 102, 8932 (1998).

    V. D. Knyazev. Density of States of One-Dimensional Hindered Internal Rotor and Separability of Rotational Degrees of Freedom. J. Phys. Chem. A., 102, 3916 (1998)

    V. D. Knyazev, I. R. Slagle. Thermochemistry of the R?O2 Bond in Alkyl and Chloroalkyl Peroxy Radicals. J. Phys. Chem. A., 102, 1770-1778 (1998).

    V. D. Knyazev, A. Bencsura, I. R. Slagle. Kinetics and Thermochemistry of the Reactions of CH3CCl2 and (CH3)2CCl Radicals with Molecular Oxygen. J. Phys. Chem. A., 102, 1760 (1998).

    V. D. Knyazev, A. Bencsura, I. R. Slagle. Unimolecular Decomposition of the FCO Radical. J. Phys. Chem., 101, 849 (1997).

    V. D. Knyazev, I. R. Slagle. Experimental and Theoretical Study of the C2H3 ó H + C2H2 Reaction. Tunneling and the Shape of Falloff Curves. J. Phys. Chem., 100, 16899 (1996).

    V. D. Knyazev, A. Bencsura, S.I. Stoliarov, I. R. Slagle. Kinetics of the C2H3 + H2 ó H + C2H4 and CH3 + H2 ó H + CH4 Reactions. J. Phys. Chem., 100, 11346-11354 (1996).

    V. D. Knyazev, S. I. Stoliarov, I. R. Slagle. Kinetics of the Reaction of Vinyl Radicals With Acetylene. 26th Symp.(Int.) Combustion, 1996, 513.

    V. D. Knyazev, I. R. Slagle. Unimolecular Decomposition of n?C4H9 and iso?C4H9 Radicals. J. Phys. Chem., 100, 5318 (1996).

    V. D. Knyazev. Energy Dependence of <DE>down and the Shape of Falloff Curves: Implications for Modeling of Experimental Data. J. Phys. Chem., 99, 14738 (1995).

    V. D. Knyazev, I. R. Slagle. Kinetics of the Reaction of Vinyl Radical With Molecular Oxygen. J. Phys. Chem., 99, 2247 (1995).

    V. D. Knyazev, A. Bencsura, I. A. Dubinsky, D. Gutman, C. F. Melius, S. M. Senkan. Kinetics and Thermochemistry of the Reaction of 1-Chloroethyl Radical with Molecular Oxygen. J. Phys. Chem., 99, 230 (1995).

    V. D. Knyazev, I. A. Dubinsky, I.R. Slagle and D. Gutman. Experimental and Theoretical Study of the sec-C4H9 ó CH3 + C3H6 reaction. J. Phys. Chem., 98, 11099 (1994)

    V. D. Knyazev, I. A. Dubinsky, I.R. Slagle and D. Gutman. Unimolecular Decomposition of t?C4H9 radical. J. Phys. Chem., 98, 5279 (1994).

    V. D. Knyazev, A. Bencsura, I. A. Dubinsky, D. Gutman, S.M. Senkan. The Unimolecular Decomposition of 1-Chloroethyl radical. 25th Symp.(Int.) Combustion, 1994, 817.

    Y. Feng, J. T. Niiranen, A. Bencsura, V. D. Knyazev, D. Gutman, W. Tsang. Weak Collision Effects In The Reaction C2H5 <=> C2H4 + H. J. Phys. Chem. 97, 871 (1993).

    A. Bencsura, V. D. Knyazev, I. R. Slagle, D. Gutman, W. Tsang. Weak Collision Effects In The Reaction CH3CO <=> CH3 + CO. Ber. Bunsenges. Phys. Chem., 99, 1338 (1992).

    A. Bencsura, V. D. Knyazev, S.?B. Xing, I. R. Slagle and D. Gutman. Kinetics Of The Thermal Decomposition Of the n?Propyl Radical: 24th Symp. Int. Combustion. 1992, 629.

    V. D. Knyazev, V. S. Arutyunov, V. I. Vedeneev. A study of yield of hydrogen atoms in reaction CH2 + O2 in the system O/CH2CO/O2: Khim. Fizika, 11, 534 (1992).(Russian, translated into English in Sov. J. Chem. Phys., 11, 762 (1992).

    V. D. Knyazev, V. S. Arutyunov, V. I. Vedeneev. The Mechanism of O(3P) Atoms Reaction with Ethylene and Other Simple Olefins: Int. J. Chem. Kinet., 24, 545 (1992).

    V. S. Arutyunov, V. I. Vedeneev, V. D. Knyazev. On the yield of hydrogen atoms in the reactions of O(3P) atoms with propylene and 2?butene: Khim. Fizika, 9, 1383 (1990). (Russian, translated into English in Sov. J. Chem. Phys.,8(10), 2341(1991)).

    V. S. Arutyunov, V. I. Vedeneev, V. D. Knyazev. On the distribution of channels in the reaction of oxygen atoms with ethylene: Arm. Khim. Zh. 44(2), 71 (1991).(Russian).

    V. S. Arutyunov, V. I. Vedeneev, V. D. Knyazev. The investigation of reaction of O(3P) atoms with ethylene at low pressures: Khim. Fizika, 8, 501 (1989).(Russian, translated into English in Sov. J. Chem. Phys.,9(4), 811(1991)).

    V. S. Arutyunov, V. D. Knyazev. Teflon vacuum junctions of optical windows of quartz reactors: Pribory i technika eksperimenta, No. 2, 201 (1989).(Russian, translated into English in Instrum. Exp. Tech., 32(2), 484(1989)).

    E. N. Aleksandrov, V. S. Arutyunov, V. I. Vedeneev, V. D. Knyazev, S. N. Kozlov. On the yield of hydrogen atoms in the reaction of atomic oxygen with ethylene : Khim. Fizika, 6, 1413 (1987).(Russian, translated into English in Sov. J. Chem. Phys.,6(10), 2781(1990)).