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

Result code in 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>

Result on the web

<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

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Result language

angličtina

Original language name

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

Original language description

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

Czech name

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Czech description

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Type

O - Miscellaneous

CEP classification

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OECD FORD branch

10402 - Inorganic and nuclear chemistry

Project

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Continuities

S - Specificky vyzkum na vysokych skolach

Publication year

2018

Confidentiality

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