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Award Detail

Doing Business As Name:North Dakota State University Fargo
  • Dmitri S Kilin
  • (701) 231-8694
Award Date:05/28/2020
Estimated Total Award Amount: $ 650,000
Funds Obligated to Date: $ 130,000
  • FY 2020=$130,000
Start Date:08/01/2020
End Date:07/31/2025
Transaction Type:Grant
Awarding Agency Code:4900
Funding Agency Code:4900
CFDA Number:47.049
Primary Program Source:040100 NSF RESEARCH & RELATED ACTIVIT
Award Title or Description:CAREER: Investigation of Laser-driven Chemical Reactions by Molecular Dynamics
Federal Award ID Number:1944921
DUNS ID:803882299
Parent DUNS ID:803882299
Program:Chem Thry, Mdls & Cmptnl Mthds
Program Officer:
  • Richard Dawes
  • (703) 292-7486

Awardee Location

Street:Dept 4000 - PO Box 6050
Awardee Cong. District:00

Primary Place of Performance

Organization Name:North Dakota State University Fargo
Cong. District:00

Abstract at Time of Award

Dmitri Kilin of North Dakota State University is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry for theoretical research focused on the control of chemical reactions driven by light, called photoreactions. Light can activate, direct, and speed up chemical reactions otherwise inaccessible by conventional reaction conditions like heat. The goal of this research is to study and simulate the control of photochemical reactions through the tuning of specialized laser light. These researchers develop distributable software with which users can explore light-driven chemical reactions. The software will help advance a wide range of technologies, including energy conversion and storage, and chemical sensing. This work will contribute to theory-guided optimization of thin-film deposition technology, which is important for the miniaturization of electronic circuits towards nano- and sub-nano scales. The educational mission includes the participation of graduate and undergraduate students in professional activities. Outreach activities are focused on providing to tribal college students at Native American reservations research experience via participations in the Nurturing American Tribal Undergraduate Research and Education (NATURE) Program at NDSU, which will specifically benefit from remote/distant learning/training/research opportunities. Dr. Kilin will also mentor high school students participating in PICNICS (Parents Involvement with Children, Nurturing Intellectual Curiosity in Science) program hosted at NDSU. The computational description of dynamics under the electromagnetic field remains challenging due to coupled electronic and nuclear degrees of freedom. There are known approaches for independent treatment of subsequent contributing processes: photoexcitation, reorganization and dissipative interaction with electronic degrees of freedom, and molecular and reaction dynamics of nuclear degrees of freedom. However, on a short timescale, all three are coupled. The Kilin group is developing first-principles molecular dynamics approaches for coupled electrons, nuclei, and light to fill the gap in computational investigation of laser-driven chemical reactions. The approaches rely on the combination of Rabi theory and surface hopping approximations. The research program includes an effort for validation of utilized approximations. A hypothesis driven search of acceptable approximations showing accuracy versus numerical cost facilitates an effort of establishing standard approaches for reactions at extreme conditions. Various corrections are being implemented accounting for the quantization of nuclear degrees of freedom, the higher level of electronic structure calculations with increased precision, and the treatment of coherent superposition of quantized states. The practical applications of the improved methodologies focus on photofragmentation of metal-organic compounds, photopolymerization of silicon containing compounds, photografting, and photodesorption of covalent functional groups on carbon nanotubes. The theoretical tools being developed can be applicable to interpret and predict reaction mechanisms and distribution of products for various classes of reactions. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

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