Mathematical modeling of physical processes in inorganic chemistry

Thesis/Dissertation · Fri Jan 01 00:00:00 EST 1988

OSTI ID:5695205

Chiu, H L

The first part deals with the rapid calculation of steady-state concentration profiles in contactors using the Purex Process. Most of the computer codes simulating the reprocessing of spent nuclear fuel generate the steady-state properties by calculating the transient behavior of the contactors. In this study, the author simulates the steady-state concentration profiles directly without first generating the transient behavior. Two computer codes are developed, PUMA (Plutonium-Uranium-Matrix-Algorithm) and PUNE (Plutonium-Uranium-Non-Equilibrium). The first one simulates the steady-state concentration profiles under conditions of equilibrium mass transfer. The second one accounts for deviations from mass transfer equilibrium. The second part of this dissertation shows how to use the classical trajectory method to study the equilibrium and saddle-point geometries of MX{sub n} (n = 2-7) molecules. Two nuclear potential functions that have the property of invariance to the operations of the permutation group of nuclei in molecules of the general formula MX{sub n} are described. Such potential functions allow equivalent isomers to have equal energies so that various statistical mechanical properties can be simply determined. The first function contains two center interactions between pairs of peripheral atoms and its defined by V(r) = 1/2{Sigma}{sub {alpha}}k{triangle}r{sub {alpha}{mu}}{sup 2} + {Sigma}{sub {alpha}< {beta}} QR{sub {alpha}{beta}}{sup {minus}n} (n = 1,2...). The second function contains two and three center interactions and is defined by V({Theta}) = 1/2{Sigma}{sub {alpha}}K{triangle}{sub {alpha}{mu}}{sup 2} + 1/2{Sigma}{sub {alpha}<{beta}}Qr{sub 0}{sup 2} ({Theta}{sub {alpha}{mu}{beta}} - {pi}){sup 2}.

• Research Organization: Clemson Univ., SC (USA)
• OSTI ID: 5695205
• Resource Relation: Other Information: Thesis (Ph. D.)
• Country of Publication: United States
• Language: English

Related Subjects

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS
PUREX PROCESS
MATHEMATICAL MODELS
CALCULATION METHODS
COMPUTER CALCULATIONS
COMPUTERIZED SIMULATION
EQUILIBRIUM
MASS TRANSFER
MECHANICAL PROPERTIES
P CODES
PLUTONIUM
QUANTITY RATIO
SPENT FUELS
STEADY-STATE CONDITIONS
URANIUM
ACTINIDES
COMPUTER CODES
ELEMENTS
ENERGY SOURCES
FUELS
MATERIALS
METALS
NUCLEAR FUELS
REACTOR MATERIALS
REPROCESSING
SEPARATION PROCESSES
SIMULATION
TRANSURANIUM ELEMENTS
050800* - Nuclear Fuels- Spent Fuels Reprocessing