Development of numerical simulation methods to support emerging rapid and automated radioanalytical techniques

Abstract

The global demand for radiological characterisation of a vast range of sample matrices as well as the pressure to improve emergency preparedness has led to the emergence of novel rapid and automated techniques. For radioanalytical procedures involving the separation and isolation of difficult to measure nuclides, a particular focus has been on the use of pumps or pressure gradients to accelerate the flow of solutions through a chromatographic column. The introduction of elevated flow rates as well as changing procedural specifications due to advances in detection method, shifts in nuclide detection levels required for dose assessments and growing interest in unusual matrices has contributed to the need for new or modified radioanalytical methods. The development and validation of methods can involve a large volume of experimental work and is often hindered by a lack of certified reference materials and isotopic tracers. The development of software to simulate chromatographic breakthrough and elution profiles would therefore be a useful tool in method development and validation as well as in support of routine radiological analysis using automated separation techniques.

This thesis details the development of a numerical simulation method for modelling chromatographic breakthrough. A mechanistic and modular approach has been followed based on the numerical solution of ordinary differential equations to describe concentration change with respect to time. The method was first developed to describe the batch sorption and desorption of analytes and then applied to a packed bed geometry under a range of operating conditions. The proposed numerical simulation method shows great potential for the prediction of elution profiles from any chromatographic system provided the correct input parameters are defined.

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