Zobrazeno 1 - 10
of 188
pro vyhledávání: '"Grimes, RW"'
Molecular dynamics (MD) was used to establish a mechanistic basis for the experimentally observed reduction in liquidus and solidus temperatures below the melting point of the end-members for the mixed oxides (Th, U)O2, (Th, Pu)O2 and (Pu, U)O2. This
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______1032::bc1a78efb9aa6b7d9b66de131b2df497
http://hdl.handle.net/10044/1/77732
http://hdl.handle.net/10044/1/77732
The nanoporous oxide 12CaO ⋅ 7Al2O3 (C12A7) offers the possibility of capturing large concentrations of environmentally damaging extra-framework species in its nanopores. Using density functional theory with a dispersion correction, we predict the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______1032::ee3ba074d3de4ff395babd47040b8e3a
http://hdl.handle.net/10044/1/81762
http://hdl.handle.net/10044/1/81762
Carbon based filters provide important safety barriers that remove volatile fission products from gas streams. The capacity and efficiency of a filter to trap fission products depends upon the strength of the interaction between the fission products
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______1032::670cae899097c2b38586624b9f0a6921
http://hdl.handle.net/10044/1/57938
http://hdl.handle.net/10044/1/57938
Hydrogen uptake and accommodation into U 3 Si 2 , a candidate accident-tolerant fuel system, has been modelled on the atomic scale using the density functional theory. The solution energy of multiple H atoms is computed, reaching a stoichiometry of U
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______1032::2fc44bcdb7311c59a96496167fd54d78
http://hdl.handle.net/10044/1/57436
http://hdl.handle.net/10044/1/57436
Defect energies for halogen impurity atoms (Cl, Br and I) in thoria are calculated using the generalized gradient approximation and projector augmented plane wave potentials under the framework of density functional theory. The energy to place a halo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______1032::68944b2f72e65087d611d83823946288
http://hdl.handle.net/10044/1/53631
http://hdl.handle.net/10044/1/53631
This study reports the density functional theory (DFT) and classical molecular dynamics (MD) study of the lattice dynamical, mechanical and anionic transport behaviours of ThO2 in the superionic state. DFT calculations of phonon frequencies were perf
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______1032::e604d214882001d4a48b6eab7ccd8194
http://hdl.handle.net/10044/1/57585
http://hdl.handle.net/10044/1/57585
Molecular dynamics simulations have been conducted to study the effects of dislocations and grain boundaries on He diffusion in UO2. Calculations were carried out for the {100}, {110} and {111} h110i edge dislocations, the screw h110i dislocation and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______1032::e818011ece579ad06b82e4aef4e95745
http://hdl.handle.net/10044/1/38591
http://hdl.handle.net/10044/1/38591
Publikováno v:
Top Fuel 2016
High temperature properties of UO2 are reported, in particular thermal conductivity, specific heat capacity, thermal diffusivity and melting point. All are measured with a single laser flash apparatus coupled with a numerical inverse method. The ther
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______1032::27b04b111e4ac01ec6a13363ecea8087
http://hdl.handle.net/10044/1/57629
http://hdl.handle.net/10044/1/57629
Autor:
Liu, X-Y, Cooper, MWD, McClellan, KJ, Lashley, JC, Byler, DD, Bell, BDC, Grimes, RW, Stanek, CR, Andersson, DA
Uranium dioxide (UO₂) is the most commonly used fuel in light-water nuclear reactors and thermal conductivity controls the removal of heat produced by fission, thereby governing fuel temperature during normal and accident conditions. The use of fue
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______1032::589b76e2d5e31f90a20ca74e770b98f6
http://hdl.handle.net/10044/1/57576
http://hdl.handle.net/10044/1/57576
The degradation of thermal conductivity due to the non-uniform cation lattice of (UₓTh₁-ₓ)O₂ and (UₓPu₁-ₓ)O₂ solid solutions has been investigated by molecular dynamics, using the non-equilibrium method, from 300 to 2000 K. Degradatio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______1032::4850469a95cc5c206fb3d423b1d0a71e
http://hdl.handle.net/10044/1/57558
http://hdl.handle.net/10044/1/57558