Selective Removal of Zr(IV) from Simulated High-Level Liquid Waste of Metallic Fuel Reprocessing using Hydroxyacetamide Extractant: Insights from Solvent Extraction and Density Functional Theory Computations

Polyhedron ◽  
2021 ◽  
pp. 115410
Author(s):  
T. Prathibha ◽  
A.S. Suneesh ◽  
Swaroop Chandra ◽  
S. Sriram ◽  
N. Ramanathan
Keyword(s):  
Density Functional Theory ◽  
Solvent Extraction ◽  
Density Functional ◽  
Liquid Waste ◽  
Metallic Fuel ◽  
High Level Liquid Waste ◽  
Functional Theory ◽  
Density Functional Theory Computations ◽  
High Level ◽  
Fuel Reprocessing

scholarly journals A computational study for the reaction mechanism of metal-free cyanomethylation of aryl alkynoates with acetonitrile

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18246-18251
Author(s):  
Selçuk Eşsiz
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Computational Study ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Metal Free ◽  
Coupled Cluster Methods ◽  
High Level ◽  
Cluster Methods

A computational study of metal-free cyanomethylation and cyclization of aryl alkynoates with acetonitrile is carried out employing density functional theory and high-level coupled-cluster methods, such as [CCSD(T)].

Mechanistic insights into α-branched amines formation with pivalic acid assisted C−H bond activation catalysed by Cp*Rh complexes

2021 ◽  
Author(s):  
Rongrong Li ◽  
Xinzheng Yang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Bond Activation ◽  
Pivalic Acid ◽  
Activation Mechanism ◽  
Functional Theory ◽  
Density Functional Theory Computations ◽  
Reaction Energies

Density functional theory computations revealed a pivalic acid assisted C−H bond activation mechanism for rhodium catalyzed formation of α-branched amines with C−C and C−N bond couplings. The reaction energies of...

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

scholarly journals Vitrification of HLW Produced by Uranium/Molybdenum Fuel Reprocessing in COGEMA’s Cold Crucible Melter

2003 ◽  
Author(s):  
R. Do Quang ◽  
V. Petitjean ◽  
F. Hollebecque ◽  
O. Pinet ◽  
T. Flament ◽  
...  
Keyword(s):  
Atomic Energy Commission ◽  
Liquid Waste ◽  
Glass Layer ◽  
Cold Crucible ◽  
High Level Liquid Waste ◽  
Process Waste ◽  
Glass Formulation ◽  
High Level ◽  
Fuel Reprocessing ◽  
High Frequency Induction

The performance of the vitrification process currently used in the La Hague commercial reprocessing plants has been continuously improved during more than ten years of operation. In parallel COGEMA (industrial Operator), the French Atomic Energy Commission (CEA) and SGN (respectively COGEMA’s R&D provider and Engineering) have developed the cold crucible melter vitrification technology to obtain greater operating flexibility, increased plant availability and further reduction of secondary waste generated during operations. The cold crucible is a compact water-cooled melter in which the radioactive waste and the glass additives are melted by direct high frequency induction. The cooling of the melter produces a soldified glass layer that protects the melter’s inner wall from corrosion. Because the heat is transferred directly to the melt, high operating temperatures can be achieved with no impact on the melter itself. COGEMA plans to implement the cold crucible technology to vitrify high level liquid waste from reprocessed spent U-Mo-Sn-Al fuel (used in gas cooled reactor). The cold crucible was selected for the vitrification of this particularly hard-to-process waste stream because it could not be reasonably processed in the standard hot induction melters currently used at the La Hague vitrification facilities: the waste has a high molybdenum content which makes it very corrosive and also requires a special high temperature glass formulation to obtain sufficiently high waste loading factors (12% in molybednum). A special glass formulation has been developed by the CEA and has been qualified through lab and pilot testing to meet standard waste acceptance criteria for final disposal of the U-Mo waste. The process and the associated technologies have been also being qualified on a full-scale prototype at the CEA pilot facility in Marcoule. Engineering study has been integrated in parallel in order to take into account that the Cold Crucible should be installed remotely in one of the R7 vitrification cell. This paper will present the results obtained in the framework of these qualification programs.

THE H2NO POTENTIAL ENERGY SURFACE EXPLORED WITH HIGH LEVEL AB INITIO AND DENSITY FUNCTIONAL THEORY METHODS

2007 ◽  
Vol 06 (03) ◽  
pp. 549-562
Author(s):  
ABRAHAM F. JALBOUT
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Density Functional ◽  
Energy Surface ◽  
Hybrid Methods ◽  
Transition States ◽  
Basis Set ◽  
Functional Theory ◽  
High Level

The transition states for the H 2 NO decomposition and rearrangements mechanisms have been explored by the CBS-Q method or by density functional theory. Six transition states were located on the potential energy surface, which were explored with the Quadratic Complete Basis Set (CBS-Q) and Becke's one-parameter density functional hybrid methods. Interesting deviations between the CBS-Q results and the B1LYP density functional theory lead us to believe that further study into this system is necessary. In the efforts to further assess the stabilities of the transition states, bond order calculations were performed to measure the strength of the bonds in the transition state.

scholarly journals Stability-Ranking of Crystalline Ice Polymorphs Using Density-Functional Theory

Crystals ◽  
2020 ◽  
Vol 10 (1) ◽  
pp. 40
Author(s):  
Pralok K. Samanta ◽  
Christian J. Burnham ◽  
Niall J. English
Keyword(s):  
Density Functional Theory ◽  
Structure Prediction ◽  
Density Functional ◽  
Applied Pressure ◽  
External Pressure ◽  
Crystal Structure Prediction ◽  
Functional Theory ◽  
Stability Ranking ◽  
High Level ◽  
Basin Hopping

In this work, we consider low-enthalpy polymorphs of ice, predicted previously using a modified basin-hopping algorithm for crystal-structure prediction with the TIP4P empirical potential at three pressures (0, 4 and 8 kbar). We compare and (re)-rank the reported ice polymorphs in order of energetic stability, using high-level quantum-chemical calculations, primarily in the guise of sophisticated Density-Functional Theory (DFT) approaches. In the absence of applied pressure, ice Ih is predicted to be energetically more stable than ice Ic, and TIP4P-predicted results and ranking compare well with the results obtained from DFT calculations. However, perhaps not unexpectedly, the deviation between TIP4P- and DFT-calculated results increases with applied external pressure.

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