Selected ion flow (drift) tube, SIF(D)T: ion-molecule reactions for chemical ionisation mass spectrometry
| Název práce v češtině: | Proudové (a driftové) trubice s vybranými ionty SIF(D)T: Reakce iontů s molekulami v pro chemickou ionizaci v hmotnostní spektrometrii. |
|---|---|
| Název v anglickém jazyce: | Selected ion flow (drift) tube, SIF(D)T: ion-molecule reactions for chemical ionisation mass spectrometry |
| Klíčová slova: | Hmotnostní spektrometrie v proudové trubici s vybr|Hmotnostní spektrometrie v proudově driftové trubi|Hmotnostní spektrometrie s chemickou ionizací|iontově-molekulové reakce|teorie funkcionálu hustoty|molekulová dynamika|kinetika reakcí v plynné fázi |
| Klíčová slova anglicky: | Selected Ion Flow Tube Mass Spectrometry|Selected Ion Flow Drift Tube Mass Spectrometry|Chemical Ionisation Mass Spectrometry|Ion-Molecule Reactions|Density Functional Theory|Molecular Dynamics|Gas-Phase Reaction Kinetics. |
| Akademický rok vypsání: | 2021/2022 |
| Typ práce: | disertační práce |
| Jazyk práce: | angličtina |
| Ústav: | Ústav fyzikální chemie J. Heyrovského AV ČR, v.v.i. (32-UFCHAV) |
| Vedoucí / školitel: | prof. RNDr. Dr. rer. nat. Patrik Španěl |
| Řešitel: | skrytý - zadáno a potvrzeno stud. odd. |
| Datum přihlášení: | 28.07.2021 |
| Datum zadání: | 28.07.2021 |
| Datum potvrzení stud. oddělením: | 24.09.2021 |
| Datum a čas obhajoby: | 15.09.2025 10:30 |
| Datum odevzdání elektronické podoby: | 25.06.2025 |
| Datum odevzdání tištěné podoby: | 27.06.2025 |
| Datum proběhlé obhajoby: | 15.09.2025 |
| Oponenti: | doc. RNDr. Štěpán Roučka, Ph.D. |
| Dr. Mickael Le Bechec | |
| Zásady pro vypracování |
| Atmospheric air naturally contains gaseous positive and negative ions that range in size from small molecular ions (< 1 nm) to cluster ions (~ 1 nm, hydrated ionized molecules) and ionized aerosols (>100 nm). Understanding the chemistry of formation of such ions in air containing trace amounts of volatile organic compounds (VOC), of both biogenic and anthropogenic origin, is not only of fundamental interest but will be used to develop new extremely sensitive methods for trace VOC analyses.
This PhD research project will focus on studies of transport phenomena and collisional interaction of ions with molecules in gaseous matrices. The work will combine theoretical approach using numerical modelling based on collisional dynamics with hands-on experimental studies using the state-of-the art Selected Ion Flow Drift Tube apparatus. The candidate for this position should have knowledge of numerical modelling, understand concepts of gas-phase kinetic theory, and have basic knowledge of statistical mechanics and thermodynamics. Interest in electronics (Arduino, Raspberry Pi …) and software (C#, python …) is welcome. The research will be done in a relatively small but vital and friendly team. Active and initiative attitude to work will be rewarded by flexibility and enthusiasm of the supervisor and co-workers. During the research project, the doctorand will become familiar with vacuum physics and technology, learn something about electrical discharges in gases, and will get excellent training in presentation of scientific results by presenting at conferences and co-authoring articles in leading scientific journals. She or he will also have an opportunity to collaborate within the international community on interdisciplinary research motivated by current needs in analyses of volatiles in the following areas: (i) food production, postharvest handling, storage, freshness monitoring and safety control. (ii) air quality monitoring for health-and-safety of workers potentially exposed to fumigants and other harmful compounds and for quality assurance in for example semiconductor manufacturing ultimately leading to wide availability of digital technologies. (iii) environmental research related to BVOC will ultimately lead to decreased population exposure to harmful atmospheric immissions. (iv) research in new methods of non-invasive screening and monitoring based on breath sampling will result in widely adopted methods for prevention of chronic or terminal illness. |
| Seznam odborné literatury |
| [1] Španěl, P.; Spesyvyi, A.; Smith, D., Electrostatic Switching and Selection of H3O+, NO+, and O2+center dot Reagent Ions for Selected Ion Flow-Drift Tube Mass Spectrometric Analyses of Air and Breath. Anal. Chem. 2019, 91 (8), 5380-5388.
[2] Spesyvyi, A.; Sovová, K.; Smith, D.; Španěl, P., Increase of the Charge Transfer Rate Coefficients for NO+ and O2+• Reactions with Isoprene Molecules at Elevated Interaction Energies. The Journal of Physical Chemistry A 2018, 122 (51), 9733-9737. [3] Spesyvyi, A.; Smith, D.; Španěl, P., Ion chemistry at elevated ion-molecule interaction energies in a selected ion flow-drift tube: reactions of H3O+, NO+ and O2+ with saturated aliphatic ketones. Phys. Chem. Chem. Phys. 2017, 19 (47), 31714-31723. [4] Spesyvyi, A.; Španěl, P., Determination of residence times of ions in a resistive glass selected ion flow-drift tube using the Hadamard transformation. Rapid Commun. Mass Spectrom. 2015, 29 (17), 1563-1570. [5] Spesyvyi, A.; Smith, D.; Španěl, P., Selected Ion Flow-Drift Tube Mass Spectrometry: Quantification of Volatile Compounds in Air and Breath. Anal. Chem. 2015, 87 (24), 12151-12160. |
| Předběžná náplň práce |
| Atmospheric air naturally contains gaseous positive and negative ions that range in size from small molecular ions (< 1 nm) to cluster ions (~ 1 nm, hydrated ionized molecules) and ionized aerosols (>100 nm). Understanding the chemistry of formation of such ions in air containing trace amounts of volatile organic compounds (VOC), of both biogenic and anthropogenic origin, is not only of fundamental interest but will be used to develop new extremely sensitive methods for trace VOC analyses.
This PhD research project will focus on studies of transport phenomena and collisional interaction of ions with molecules in gaseous matrices. The work will combine theoretical approach using numerical modelling based on collisional dynamics with hands-on experimental studies using the state-of-the art Selected Ion Flow Drift Tube apparatus. The candidate for this position should have knowledge of numerical modelling, understand concepts of gas-phase kinetic theory, and have basic knowledge of statistical mechanics and thermodynamics. Interest in electronics (Arduino, Raspberry Pi …) and software (C#, python …) is welcome. The research will be done in a relatively small but vital and friendly team. Active and initiative attitude to work will be rewarded by flexibility and enthusiasm of the supervisor and co-workers. During the research project, the doctorand will become familiar with vacuum physics and technology, learn something about electrical discharges in gases, and will get excellent training in presentation of scientific results by presenting at conferences and co-authoring articles in leading scientific journals. She or he will also have an opportunity to collaborate within the international community on interdisciplinary research motivated by current needs in analyses of volatiles in the following areas: (i) food production, postharvest handling, storage, freshness monitoring and safety control. (ii) air quality monitoring for health-and-safety of workers potentially exposed to fumigants and other harmful compounds and for quality assurance in for example semiconductor manufacturing ultimately leading to wide availability of digital technologies. (iii) environmental research related to BVOC will ultimately lead to decreased population exposure to harmful atmospheric immissions. (iv) research in new methods of non-invasive screening and monitoring based on breath sampling will result in widely adopted methods for prevention of chronic or terminal illness. The successful candidate will be employed as an Early Stage Researcher at the Heyrovský Institute of the Czech Academy of Sciences in Prague and at the same time will be studying at MFF according to tailored individual study plan. https://physics.mff.cuni.cz/kfpp/php/dis-abs.php?id=401 |
| Předběžná náplň práce v anglickém jazyce |
| Atmospheric air naturally contains gaseous positive and negative ions that range in size from small molecular ions (< 1 nm) to cluster ions (~ 1 nm, hydrated ionized molecules) and ionized aerosols (>100 nm). Understanding the chemistry of formation of such ions in air containing trace amounts of volatile organic compounds (VOC), of both biogenic and anthropogenic origin, is not only of fundamental interest but will be used to develop new extremely sensitive methods for trace VOC analyses.
This PhD research project will focus on studies of transport phenomena and collisional interaction of ions with molecules in gaseous matrices. The work will combine theoretical approach using numerical modelling based on collisional dynamics with hands-on experimental studies using the state-of-the art Selected Ion Flow Drift Tube apparatus. The candidate for this position should have knowledge of numerical modelling, understand concepts of gas-phase kinetic theory, and have basic knowledge of statistical mechanics and thermodynamics. Interest in electronics (Arduino, Raspberry Pi …) and software (C#, python …) is welcome. The research will be done in a relatively small but vital and friendly team. Active and initiative attitude to work will be rewarded by flexibility and enthusiasm of the supervisor and co-workers. During the research project, the doctorand will become familiar with vacuum physics and technology, learn something about electrical discharges in gases, and will get excellent training in presentation of scientific results by presenting at conferences and co-authoring articles in leading scientific journals. She or he will also have an opportunity to collaborate within the international community on interdisciplinary research motivated by current needs in analyses of volatiles in the following areas: (i) food production, postharvest handling, storage, freshness monitoring and safety control. (ii) air quality monitoring for health-and-safety of workers potentially exposed to fumigants and other harmful compounds and for quality assurance in for example semiconductor manufacturing ultimately leading to wide availability of digital technologies. (iii) environmental research related to BVOC will ultimately lead to decreased population exposure to harmful atmospheric immissions. (iv) research in new methods of non-invasive screening and monitoring based on breath sampling will result in widely adopted methods for prevention of chronic or terminal illness. The successful candidate will be employed as an Early Stage Researcher at the Heyrovský Institute of the Czech Academy of Sciences in Prague and at the same time will be studying at MFF according to tailored individual study plan. https://physics.mff.cuni.cz/kfpp/php/dis-abs.php?id=401 |