AB-INITIO SIMULATIONS OF CHEMICAL STABILITY INDICATORS OF THEBIS-DGA-TYPE MOLECULE AND ITS RADIATION DEGRADATION PRODUCTS
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21340%2F13%3A00211890" target="_blank" >RIV/68407700:21340/13:00211890 - isvavai.cz</a>
Výsledek na webu
<a href="http://www.ans.org/store/i_700381" target="_blank" >http://www.ans.org/store/i_700381</a>
DOI - Digital Object Identifier
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Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
AB-INITIO SIMULATIONS OF CHEMICAL STABILITY INDICATORS OF THEBIS-DGA-TYPE MOLECULE AND ITS RADIATION DEGRADATION PRODUCTS
Popis výsledku v původním jazyce
For hydrometallurgical treatment of the high level liquid waste (HLLW) in the DIAMEX and SANEX processes, organic compounds of the bis-DGA family are used as cation extractants in apolar solvents. For the compound of m-xylylene-bis-diglycolamide high dis-tribution coefficients for Eu and Am were found. Since the environment of the process is highly radioactive and acidic (nitric acid), it is necessary to ensure the stability of the extractants. In order to analyse the process theoretically, the moleculeof m-xylylene-bis-diglycolamide and two of its degradation products were simulated by the DFT computational methods (PBE, RPBE, BLYP, B3LYP) available within the simulation environment DMol3 6.1 and Gaussian 09 software. The local chemical stability ofsome locations of the molecule was assessed from the calculated stability indicators (electrostatic potential, Fukui function, HOMO localization). In connection with the chemi cal treatment, especially the stability against an electrophil
Název v anglickém jazyce
AB-INITIO SIMULATIONS OF CHEMICAL STABILITY INDICATORS OF THEBIS-DGA-TYPE MOLECULE AND ITS RADIATION DEGRADATION PRODUCTS
Popis výsledku anglicky
For hydrometallurgical treatment of the high level liquid waste (HLLW) in the DIAMEX and SANEX processes, organic compounds of the bis-DGA family are used as cation extractants in apolar solvents. For the compound of m-xylylene-bis-diglycolamide high dis-tribution coefficients for Eu and Am were found. Since the environment of the process is highly radioactive and acidic (nitric acid), it is necessary to ensure the stability of the extractants. In order to analyse the process theoretically, the moleculeof m-xylylene-bis-diglycolamide and two of its degradation products were simulated by the DFT computational methods (PBE, RPBE, BLYP, B3LYP) available within the simulation environment DMol3 6.1 and Gaussian 09 software. The local chemical stability ofsome locations of the molecule was assessed from the calculated stability indicators (electrostatic potential, Fukui function, HOMO localization). In connection with the chemi cal treatment, especially the stability against an electrophil
Klasifikace
Druh
D - Stať ve sborníku
CEP obor
CH - Jaderná a kvantová chemie, fotochemie
OECD FORD obor
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Návaznosti výsledku
Projekt
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Návaznosti
S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Ostatní
Rok uplatnění
2013
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název statě ve sborníku
GLOBAL 2013
ISBN
978-0-89448-704-0
ISSN
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e-ISSN
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Počet stran výsledku
8
Strana od-do
1227-1234
Název nakladatele
American Nuclear Society, Inc.
Místo vydání
Illinois
Místo konání akce
Salt Lake City
Datum konání akce
29. 9. 2013
Typ akce podle státní příslušnosti
WRD - Celosvětová akce
Kód UT WoS článku
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