Publications

Displaying 1 - 17 of 17

Reactive Molecular Dynamics Simulations of the Thermal Degradation of Polymers: Comparison to Experimental Measurements

February 19, 2017

Author(s)

Marc R. Nyden, Stanislav Stoliarov, R Lyon, C S. Jee, Z X. Guo, P R. Westmoreland, Vadim D. Knyazev

The results of reactive molecular dynamics simulations of the thermal degradation of several polymers, poly(isobutylene), poly(methyl methacrylate), and poly(bisphenol A carbonate), are compared to experimental measurements of product distributions and

Monte Carlo / RRKM / Classical Trajectories Modeling of Collisional Excitation and Dissociation of n-Butylbenzene Ion in Multipole Collision Cells of Tandem Mass Spectrometers

May 18, 2010

Author(s)

Vadim D. Knyazev, Stephen Stein

The two-channel reaction of collision-induced dissociation (CID) of the n-butylbenzene cation under the conditions of multipole collision cells of tandem mass spectrometers was studied computationally. The results were compared with the experimental data

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

March 1, 2010

Author(s)

Vadim D. Knyazev, Stephen Stein

Collision-induced dissociation of the benzylammonium and the 4-tert butyl benzylammonium ions was studied experimentally in an electrospray ionization quadrupole-hexapole-quadrupole tandem mass spectrometer. Ion fragmentation efficiencies were determined

Effects of Chain Length on the Rates of C-C Bond Dissociation in Linear Alkanes and Polyethylene

October 16, 2008

Author(s)

Vadim D. Knyazev

Molecular dynamics modeling of C-C bond dissociation is performed for a series of linear alkanes and polyethylene macromolecules with the chain lengths ranging from one to a thousand of constituent ethylene monomers (PE-1 - PE-1000). The rate constants

Isodesmic Reactions for Transition States: Reactions of Cl Atoms With Methane and Halogenated Methanes

October 16, 2008

Author(s)

Vadim D. Knyazev

The performance of the technique of isodesmic reactions for transition states has been analyzed via application to 17 reactions of abstraction of hydrogen atoms from methane and halogenated methanes by Cl atom. A variety of quantum chemical methods and

Reactivity Extrapolation from Small to Large Molecular Systems via Isodesmic Reactions for Transition States (RESLIR)

October 16, 2008

Author(s)

Vadim D. Knyazev

A method for calculating potential energy barriers of chemical reactions involving large molecules is presented and validated though evaluation of its performance for two classes of reactions. The method is based on the extrapolation of reactivity from

Computational Study of the Reactions of H Atoms With Chlorinated Alkanes Isodesmic Reactions for Transition States

September 1, 2002

Author(s)

Vadim D. Knyazev

Reactions of H atoms with methane, ethane, and chlorinated methanes and ethanes were studied by computational methods. An approach to estimating reaction rate constants based on the use of isodesmic reactions for transition states was developed and

Formation of CO in the Reaction of O Atoms with CH3: Reaction Over a Barrier but not Through a Saddle Point

June 1, 2002

Author(s)

Vadim D. Knyazev

A new type of chemical reaction characterized by a reaction path proceeding over an energy barrier (a ridge of the potential energy surface) but not through a saddle point is described. A method of computation of rate constants for such over-the-ridge

Inhibition of Premixed Methane Flames by Manganese and Tin Compounds

May 1, 2002

Author(s)

Gregory T. Linteris, Vadim D. Knyazev, Valeri I. Babushok

The first experimental measurements of influence of manganese- and tin-containing compounds (MMT, TMT) on burning velocity of methane/air flames are presented. Comparisons with Fe(CO) 5 and CF 3Br demonstrate that manganese and tin-containing compounds are

Computational Study of the Mechanism and Product Yields in the Reaction Systems C2H3+CH3 C3H6 H+C3H5 and C2H3+CH3> CH4+C2H2

April 1, 2002

Author(s)

S I. Stoliarov, Vadim D. Knyazev, I R. Slagle

The mechanism of the radical-radical reaction C 2H 3 + CH 3 (1) was studied by quantum chemical methods. The pathways of reaction channels observed in previous experimental studies, as well as those of other potential channels, were investigated. The

Premixed Flame Inhibition by Manganese and Tin Compounds

April 24, 2001

Author(s)

Gregory T. Linteris, Vadim D. Knyazev, Valeri I. Babushok

Flame inhibition data exist for a few metallic compounds (Fe(CO)5, Pb(C2H5)4, CrO2Cl2) which show them to be one or two orders of magnitude more effective than halon 1301 at reducing the burning velocity of premixed methane-air flames. Little burning

Premixed Flame Inhibition by Manganese and Tin Compounds

April 1, 2001

Author(s)

Gregory T. Linteris, Vadim D. Knyazev, Valeri I. Babushok

In this work we presented the first experimental measurements of influence of manganese- and tin-containing compounds (MMT, TMT0 on burning velocity of methane/air flames. We have also developed kinetic models describing the inhibition mechanisms

Kinetics of Reactions of H Atoms With Methane and Chlorinated Methanes

January 1, 2001

Author(s)

M G. Bryukov, I R. Slagle, Vadim D. Knyazev

The reactions of H atoms with methane, four chlorinated methanes, and isobutene have been studied experimentally using the Discharge Flow / Resonance Fluorescence technique over wide ranges of temperatures. The rate constants were obtained in direct

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

November 1, 2000

Author(s)

S I. Stoliarov, Vadim D. Knyazev, I R. Slagle

The vinyl-methyl cross-radical reaction was studied by laser photolysis / photoionization mass spectroscopy. Overall rate constants and quantitative product yields were obtained in direct real-time experiments in the temperature region 300 K to 900 K and

Incorporation of Non-Steady Unimolecular and Chemically Activated Kinetics into Complex Kinetic Schemes. 1. Isothermal Kinetics at Constant Pressure

May 20, 1999

Author(s)

Vadim D. Knyazev, Wing Tsang

Incorporation of Non-Steady-State Unimolecular and Chemically Activated Kinetics Into Complex Kinetic Schemes. I. Isothermal Kinetics and Constant Pressure

March 1, 1999

Author(s)

Vadim D. Knyazev, Wing Tsang

A general method of accounting for non-steady-state unimolecular kinetics of reactive species in complex kinetic schemes is described. The method is based on dividing the overall population of affected species into virtual components corresponding to

Nonharmonic Degrees of Freedom: Densities of States and Thermodynamic Functions

December 1, 1998

Author(s)

Vadim D. Knyazev, Wing Tsang

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