Uranyl – Carbonate – Ca(2+)/Mg(2+) aqueous system spectroscopic experimental and theoretical study - Molecular modelling meets environmental protection

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21340%2F18%3A00326457" target="_blank" >RIV/68407700:21340/18:00326457 - isvavai.cz</a>

Výsledek na webu

<a href="https://indico.fjfi.cvut.cz/event/82/attachments/701/913/Booklet_of_Abstracts_CCSSS_162_2018_49_268.pdf" target="_blank" >https://indico.fjfi.cvut.cz/event/82/attachments/701/913/Booklet_of_Abstracts_CCSSS_162_2018_49_268.pdf</a>

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

Uranyl – Carbonate – Ca(2+)/Mg(2+) aqueous system spectroscopic experimental and theoretical study - Molecular modelling meets environmental protection

Popis výsledku v původním jazyce

Determining uranium speciation is important for environmental monitoring or within experimental studies for possible remediation protocols (and possible application for prospection and extraction is of interest as well). Natural water samples dominated by system UO22+ - CO2-3 - Ca2+/Mg2+ - H2O have been chosen in this study. Cryogenic Time-Resolved Laser-Induced Fluorescence Spectroscopy (TRLFS) and in-Capillary UV-VIS spectrophotometry have been used for direct speciation in low concentration ranges (10-8 M – 10-3 M, 10-6 M – 10-2 M). However, subsequent spectral series data analysis face two major problems – 1. Even robust Multilinear methods suffer from ill-conditioned spectral data (as individual components are nearly indistinguishable in both spectral and temporal domains). 2. Data analysis provides us with a set of individual component spectra and concentration profiles. But how to assign components to a particular chemical species? In particular, when independent information on the chemical composition of the studied natural sample is limited - individual component assignment from, often incomplete, literature data could be insufficient. We propose first-principles-based Computational Chemistry protocol to tackle both problems. Aside to the spin-orbit splitting including quasi-relativistic and relativistic spectral parameter estimation extending the preliminary study 1, a protocol connecting Classical Molecular Dynamics sampling, ground and excited state geometry optimization, normal mode computation and multimode Franck-Condon Factor computation has been proposed for individual components spectra computer simulation. The preliminary versions of protocol were applied to aquo complex [UO2(H2O)5]2+ [2],[3] and tris(sulfate) complex, [UO2(SO4)3]4-. [1] Višňák J. et al DOI: 10.1051/epjconf/201715401029. [2] Višňák J., Sobek L., MetaCentrum 2017 Annual Report (to be published). [3] https://arxiv.org/ftp/arxiv/papers/1811/1811.10456.pdf

Název v anglickém jazyce

Uranyl – Carbonate – Ca(2+)/Mg(2+) aqueous system spectroscopic experimental and theoretical study - Molecular modelling meets environmental protection

Popis výsledku anglicky

Determining uranium speciation is important for environmental monitoring or within experimental studies for possible remediation protocols (and possible application for prospection and extraction is of interest as well). Natural water samples dominated by system UO22+ - CO2-3 - Ca2+/Mg2+ - H2O have been chosen in this study. Cryogenic Time-Resolved Laser-Induced Fluorescence Spectroscopy (TRLFS) and in-Capillary UV-VIS spectrophotometry have been used for direct speciation in low concentration ranges (10-8 M – 10-3 M, 10-6 M – 10-2 M). However, subsequent spectral series data analysis face two major problems – 1. Even robust Multilinear methods suffer from ill-conditioned spectral data (as individual components are nearly indistinguishable in both spectral and temporal domains). 2. Data analysis provides us with a set of individual component spectra and concentration profiles. But how to assign components to a particular chemical species? In particular, when independent information on the chemical composition of the studied natural sample is limited - individual component assignment from, often incomplete, literature data could be insufficient. We propose first-principles-based Computational Chemistry protocol to tackle both problems. Aside to the spin-orbit splitting including quasi-relativistic and relativistic spectral parameter estimation extending the preliminary study 1, a protocol connecting Classical Molecular Dynamics sampling, ground and excited state geometry optimization, normal mode computation and multimode Franck-Condon Factor computation has been proposed for individual components spectra computer simulation. The preliminary versions of protocol were applied to aquo complex [UO2(H2O)5]2+ [2],[3] and tris(sulfate) complex, [UO2(SO4)3]4-. [1] Višňák J. et al DOI: 10.1051/epjconf/201715401029. [2] Višňák J., Sobek L., MetaCentrum 2017 Annual Report (to be published). [3] https://arxiv.org/ftp/arxiv/papers/1811/1811.10456.pdf

Druh

O - Ostatní výsledky

CEP obor

—

OECD FORD obor

10402 - Inorganic and nuclear chemistry

Projekt

—

Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2018

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů