Vadim D. Knyazev

Professor

Research Center for Chemical Kinetics
Department of Chemistry
The Catholic University of America
620 Michigan Ave., N.E.
Washington, D.C. 20064

Phone:      (202) 319-6742 at CUA
                (301) 975-5474 at NIST
Fax:         (202) 319-5381
E-mail:     knyazev@cua.edu

MS, 1986, Moscow Institute of Physics and Technology (Moscow, USSR).
Ph.D., 1990, (Semenov) Institute of Chemical Physics (Academy of Sciences of USSR, Moscow, USSR)

 

Teaching:
CHEM103: General Chemistry I  

CHEM107: General Chemistry I 

CHEM108: General Chemistry II
CHEM114: General Chemistry II Laboratory

CHEM308: Batteries, Fuel Cells, and Energy Storage
CHEM351: Physical Chemistry I

CHEM353: Physical Chemistry Laboratory

CHEM508: Instrumental Analysis and Chemical Spectroscopy

CHEM518: Chemical Instrumentation Laboratory

CHEM732: Advanced Gas-Phase Chemical Kinetics

Primary research interests:

  • Combustion Chemistry;
  • Kinetics and Mechanisms of Elementary Gas Phase Chemical Reactions;
  • Modeling of Collision-Induced Dissociation in Mass Spectrometry.

 

Recent research 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.

Selected preprints and non-peer-reviewed publications can be found here

Publications:

1.                  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).

 

2.                  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).

 

3.                  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).

 

4.                  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).

 

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

 

6.                  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).

 

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

 

8.                  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).

 

9.                  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).

 

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

 

11.              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).

 

12.              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).

 

13.              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).

 

14.              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).

 

15.              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).

 

16.              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).

 

17.              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).

 

18.              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).

 

19.              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).

 

20.              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).

 

21.              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).

 

22.              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).

 

23.              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).

 

24.              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).

 

25.              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).

 

26.              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).

 

27.              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).

 

28.              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).

 

29.              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).

 

30.              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).

 

31.              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).

 

32.              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).

 

33.              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).

 

34.              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).

 

35.              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).

 

36.              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).

 

37.              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).

 

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

 

39.              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).

 

40.              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).

 

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

 

42.              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).

 

43.              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).

 

44.              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).

 

45.              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).

 

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

 

47.              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).

 

48.              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).

 

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

 

50.              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).

 

51.              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).

 

52.              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).

 

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

 

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

 

55.              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).

 

56.              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)

 

57.              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).

 

58.              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).

 

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

 

60.              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).

 

61.              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).

 

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

 

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

 

64.              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).

 

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

 

66.              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).

 

67.              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)

 

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

 

69.              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.

 

70.              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).

 

71.              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).

 

72.              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.

 

73.              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).

 

74.              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).

 

75.              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)).

 

76.              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).

 

77.              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)).

 

78.              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)).

 

79.              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)).