The stlc package is proposed as a tool for simulation of liquid chromatography by implementing several lumped kinetic models which combine diffusive mass transport and adsorption isotherm equations. The purpose of the package is to provide computationally efficient approximations to the general rate model of chromatography. Orthogonal collocation is used to discretize the spatial domain and the resulting system of ordinary differential equations is evaluated by one of several solvers made available in the package. Comparisons between numerical and analytical Laplace domain solutions for values of mass transfer coefficient, k, ranging from 0 to 1000 and lumped dispersion constant values, DL,from 10-5 to 10-2 are presented. Analytical results were approximated to an L1 error in the range 10-5 to 10-3 with a maximum evaluation time of 0.27s for 100 grid points. The breakthrough curves of the analytical solution are accurately recreated indicating a correct implementation. Variations in accuracy can be partly attributed to oscillations induced by steep gradients in the solution. The oscillations are reduced by the addition further points to the spatial grid. The package is implemented in Python using minimal dependencies and can produce approximations with short evaluation times. The Python programming language is dynamically typed and uses automatic memory management, properties which can improve productivity and be beneficial to research applications. The addition of this package to the extensive Python ecosystem of libraries can potentially aid future developments in chromatography.
| Identifer | oai:union.ndltd.org:UPSALLA1/oai:DiVA.org:umu-185024 |
| Date | January 2021 |
| Creators | Andersson, David |
| Publisher | Umeå universitet, Institutionen för fysik |
| Source Sets | DiVA Archive at Upsalla University |
| Language | English |
| Detected Language | English |
| Type | Student thesis, info:eu-repo/semantics/bachelorThesis, text |
| Format | application/pdf |
| Rights | info:eu-repo/semantics/openAccess |
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