The activation method for 99Mo production in comparison to fissionable target irradiation in research reactors is less preferable. Therefore, 99Mo yield using UO2SO4 samples was theoretically investigated. Computational results revealed admirable potential of the liquid samples for 99Mo production. Low-concentrated uranyl sulphate samples could easily be handled by the irradiation box. The sample geometry optimization improves thermal hydraulic conditions and production yield. The optimized geometry including only 0.12 g 235U produced 57Ci99Mo at end-of-irradiation (EOI) with a temperature peak of 72°C during the irradiation.