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Award Abstract #1252486

Modeling Ozone Mass-Independent Fractionation (MIF) in Gas Phase and on Surfaces

NSF Org: AGS
Div Atmospheric & Geospace Sciences
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Initial Amendment Date: August 20, 2013
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Latest Amendment Date: June 9, 2015
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Award Number: 1252486
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Award Instrument: Continuing grant
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Program Manager: Sylvia A. Edgerton
AGS Div Atmospheric & Geospace Sciences
GEO Directorate For Geosciences
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Start Date: September 1, 2013
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End Date: August 31, 2016 (Estimated)
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Awarded Amount to Date: $305,139.00
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Investigator(s): Dmitri Babikov dmitri.babikov@marquette.edu (Principal Investigator)
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Sponsor: Marquette University
P.O. Box 1881
Milwaukee, WI 53201-1881 (414)288-7200
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NSF Program(s): ATMOSPHERIC CHEMISTRY
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Program Reference Code(s): OTHR
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Program Element Code(s): 1524

ABSTRACT

This project will investigate the mass-independent fractionation (MIF) effect that leads to enrichment of stratospheric ozone in heavy isotopes of oxygen (17O and 18O). The theory for treating this ozone forming reaction will be further developed using a mixed quantum/classical method to characterize the collisional energy transfer without using reduced-dimension approximations. The use of several atmospheric bath gases will be studied as quenchers for the reaction. The MIF of oxygen in the ozone-forming reaction has been shown to disappear when a very efficient molecular quencher, such as SF6, is used. The emphasis of the project will be on moving from the analytic model to a master-equation treatment of the kinetics. The project will also include the first-ever quantum dynamic calculations for the formation of ozone on surfaces.

The mass-independent fractionation (MIF) of O3 has a significant impact on our understanding of the ozone's chemistry, production, lifetime and loss in the atmosphere, and the effect ozone has on global climate change. The advances made in further elucidating the MIF of O3 will provide the key to understanding the MIF for several other molecules, such as stratospheric CO2, N2O and CO. The isotopic composition of atmospheric CO2 is often used to identify its sources and further characterization of the MIF of CO2 will lead to an increased understanding of the global carbon budget.


PUBLICATIONS PRODUCED AS A RESULT OF THIS RESEARCH

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A. Semenov and D. Babikov. "Mixed quantum/classical theory of inelastic scattering in space-fixed and body-fixed reference frames," J. Chem. Phys., v.139, 2013, p. 174108.

A. Semenov and D. Babikov. "Accurate calculations of rotationally inelastic scattering cross sections using mixed quantum/classical theory," J. Phys. Chem. Lett., v.5, 2014, p. 275.

A. Semenov and D. Babikov. "Mixed quantum/classical calculations of total and differential elastic and rotationally inelastic scattering cross sections for light and heavy reduced masses in a broad range of collision energies," J. Chem. Phys., v.140, 2014, p. 044306.

A. Semenov, M. Ivanov and D. Babikov. "Ro-vibrational quenching of CO(v =1) by He impact in a broad range of temperatures: A benchmark study using mixed quantum/classical inelastic scattering theory," J. Chem. Phys., v.139, 2013, p. 74306.

A. Teplukhin, M. Ivanov and D. Babikov. "Frozen rotor approximation in the mixed quantum/classical theory for collisional energy transfer: Application to Ozone Stabilization," J. Chem. Phys., v.139, 2013, p. 124301.

A. Teplukhin and D. Babikov. "Interactive tool for visualization of adiabatic adjustment in APH coordinates for computational studies of vibrational motion and chemical reactions," Chem. Phys. Let., v.v. 614, 2014, p. p. 99.

A. Teplukhin and D. Babikov. "Visualization of Potential Energy Function using Isoenergy Approach and 3D Prototyping," J. Chem. Educ., v.vol. 92, 2015, p. p. 305.

A. Semenov and D. Babikov. "Mixed quantum/classical approach for description of molecular collisions in astrophysical environments," J. Phys. Chem. Lett., v.vol. 6, 2015, p. p. 1854.

 

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