GASIR · Gas-phase two-dimensional rovibrational infrared spectroscopy of volatile organic compounds
Horizon 2020 — Marie Skłodowska-Curie Actions
- Duration
- 2021-05-01 → 2024-07-30
- EU contribution
- €192,762
- Participants
- 2
- Scheme
- MSCA-IF
Lines connect the coordinator with its partners.
Results in brief
Gas-phase two-dimensional rovibrational infrared spectroscopy of volatile organic compounds
The aim of the project is to develop two-dimensional infrared (2DIR) spectroscopy of gas-phase samples. 2DIR spectroscopy is a well-established and powerful tool used to study structure and dynamics of solid state and liquid samples. Commonly, three ultrashort pulses, with duration of around or less than 100 femtoseconds, are made to interact with the sample in sequence and the response of the sample is recorded as a function of delays between pulses. This arrangement allows one study the molecular dynamics involving fundamental molecular vibrations. 2DIR spectroscopy has diverse applications, including energy sciences, biophysics and physical chemistry. The applications of this technique to gas-phase samples have remained virtually unexplored until now. 2DIR spectroscopy has not been used previously to study gas-phase samples because of insufficient resolution and sensitivity. This project aims to overcome both of these deficiencies by using optical frequency comb sources. Moreover, the theory of rotationally-resolved (gas-phase) 2DIR (RR2DIR) spectroscopy is similarly underdeveloped, therefore the project will also develop necessary theoretical and computational tools to interpret the RR2DIR spectra. The experimental developments will enable high resolution and high sensitivity measurements, while theoretical developments will enable their quantitative interpretation. Combined, these efforts will develop RR2DIR spectroscopy as a tool for studying complex gas mixtures of polyatomic molecules. Detection of trace amounts of gases in multi-species mixtures is important for many purposes, ranging from basic science through analysis of complex chemical environments, such as flames, to breath analysis for medical diagnostics. The project has resulted in theoretical description of 2DIR spectra of gas-phase samples. This enabled us to discover new polarization conditions - unique to the gas phase - that suppress parts of the molecular response. These theoretical results were validated by experimental measurements of carbon dioxide 2DIR spectra.
Data: CORDIS, © European Union
Project objective
The goal of the fellowship is to build an ultrasensitive two-dimensional infrared spectrometer and apply it to detection of complex mixtures of trace amounts of volatile organic compounds (VOCs). Third-order spectroscopies using ultrashort pulses, such as 2D IR spectroscopy, are powerful tools for studying both structure and dynamics. They probe the evolution of state-to-state coherences between quantum states and evolution of state populations on femtosecond to nanosecond timescales, in between excitation by ultrashort optical pulses. In terms of molecular properties, 2D IR spectroscopy probes correlations between molecular bonds, which strongly depend on the structure of the molecule as a whole. Compared to linear spectroscopy, which is more bond-specific, 2D IR spectroscopy provides much greater selectivity. Compared to mass spectrometry methods, it is applicable to both small inorganic molecules and to VOCs and easily lends itself to quantitative analysis. 2D IR spectroscopy has not been used for trace-gas analysis up to now because of insufficient sensitivity. This project overcomes this problem by building first of its kind cavity-enhanced 2D IR spectrometer, with up to four orders of magnitude better sensitivity than the previous state of the art, and applying it to vibrational spectroscopy of VOCs. The potential for exploitation of the project outcomes includes breath analysis diagnostics, detection of explosives, narcotics and other trace-gas analysis problems. There are also many potential applications of the outcomes in basic science, in the field of ultrafast dynamics of optically dilute samples (e.g. cold molecular jets or sub monolayer films). Two notable examples include the problem of intramolecular vibrational energy redistribution and the dynamics of hydrogen bond networks. The expertise and unique skills gained during the outgoing phase will be used to establish a new research program in the host institution.
Original text from CORDIS.
Participants
- UNIWERSYTET MIKOLAJA KOPERNIKA · TORUNCoordinatorPoland
- THE RESEARCH FOUNDATION OF STATE UNIVERSITY OF NEW YORK · Albany NyUnited States
Links
Data: CORDIS, © European Union