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Statements

Subject Item
n2:RIV%2F68407700%3A21340%2F13%3A00211890%21RIV14-MSM-21340___
rdf:type
n12:Vysledek skos:Concept
rdfs:seeAlso
http://www.ans.org/store/i_700381
dcterms:description
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 molecule of 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 of some 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 electrophilic attack was tested. The results of calculated bond orders and spatial distribution of electrostatic potential and HOMO were are successfully correlated with the local and general stability determined by the experiment. These results should be helpful for the further development of the separation process. 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 molecule of 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 of some 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 electrophilic attack was tested. The results of calculated bond orders and spatial distribution of electrostatic potential and HOMO were are successfully correlated with the local and general stability determined by the experiment. These results should be helpful for the further development of the separation process.
dcterms:title
AB-INITIO SIMULATIONS OF CHEMICAL STABILITY INDICATORS OF THEBIS-DGA-TYPE MOLECULE AND ITS RADIATION DEGRADATION PRODUCTS AB-INITIO SIMULATIONS OF CHEMICAL STABILITY INDICATORS OF THEBIS-DGA-TYPE MOLECULE AND ITS RADIATION DEGRADATION PRODUCTS
skos:prefLabel
AB-INITIO SIMULATIONS OF CHEMICAL STABILITY INDICATORS OF THEBIS-DGA-TYPE MOLECULE AND ITS RADIATION DEGRADATION PRODUCTS AB-INITIO SIMULATIONS OF CHEMICAL STABILITY INDICATORS OF THEBIS-DGA-TYPE MOLECULE AND ITS RADIATION DEGRADATION PRODUCTS
skos:notation
RIV/68407700:21340/13:00211890!RIV14-MSM-21340___
n12:predkladatel
n18:orjk%3A21340
n3:aktivita
n14:S n14:I
n3:aktivity
I, S
n3:dodaniDat
n4:2014
n3:domaciTvurceVysledku
n15:1107836 n15:6439810 n15:8455139
n3:druhVysledku
n22:D
n3:duvernostUdaju
n11:S
n3:entitaPredkladatele
n7:predkladatel
n3:idSjednocenehoVysledku
59219
n3:idVysledku
RIV/68407700:21340/13:00211890
n3:jazykVysledku
n19:eng
n3:klicovaSlova
diglycolamides; chemical stability; ab-initio molecular simulation; density functional theory; electronic structure; DMol3; Gaussian 09
n3:klicoveSlovo
n6:Gaussian%2009 n6:ab-initio%20molecular%20simulation n6:chemical%20stability n6:diglycolamides n6:DMol3 n6:density%20functional%20theory n6:electronic%20structure
n3:kontrolniKodProRIV
[878EAE9D59CA]
n3:mistoKonaniAkce
Salt Lake City
n3:mistoVydani
Illinois
n3:nazevZdroje
GLOBAL 2013
n3:obor
n17:CH
n3:pocetDomacichTvurcuVysledku
3
n3:pocetTvurcuVysledku
3
n3:rokUplatneniVysledku
n4:2013
n3:tvurceVysledku
Dráb, Martin Kalvoda, Ladislav Koubský, Tomáš
n3:typAkce
n13:WRD
n3:zahajeniAkce
2013-09-29+02:00
s:numberOfPages
8
n16:hasPublisher
American Nuclear Society, Inc.
n20:isbn
978-0-89448-704-0
n10:organizacniJednotka
21340