This dissertation concerns the development of simulation and optimization technology for industrial, hydrolytic nylon-6 polymerizations. The significance of this work is that it is a comprehensive and fundamental analysis of nearly all of the pertinent aspects of simulation. It steps through all of the major steps for developing process models, including simulation of the reaction kinetics, phase equilibrium, physical properties, and mass-transfer- limited devolatization. Using this work, we can build accurate models for all major processing equipment involved in nylon-6 production. Contributions in this dissertation are of two types. Type one concerns the formalization of existing knowledge of nylon-6 polymerization mixtures, mainly for documentation and teaching purposes. Type two, on the other hand, concerns original research contributions. Formalizations of existing knowledge include reaction kinetics and physical properties. Original research contributions include models for phase equilibrium, diffusivities of water and caprolactam, and devolatization in vacuum-finishing reactors. We have designed all of the models herein to be fundamental, yet accessible to the practicing engineer. All of the analysis was done using commercial software packages offered by Aspen Technology, Cambridge, MA. We chose these packages for two reasons: (1) These packages enable one to quickly build fundamental steady-state and dynamic models of polymer trains; and (2) These packages are the only ones commercially available for simulating polymer trains. / Ph. D.

MESMEG / Department of Mining and Environmental Geology / The Mushithe coal occurrence is situated approximately 16 km west of the Tshikondeni coal mine in the Tshipise-Pafuri sub-basin of the Soutpansberg coalfield in South Africa. The Soutpansberg Coalfield has received comparatively less attention compared to other more notable South African coalfields. There is as a consequence very limited information in the public domain applicable to the geology as well as quality of coal in this coalfield, as a result there is no known study focused exclusively on the Mushithe coal occurrence. The aim of the study was to conduct detailed geological mapping of the Mushithe Deposit so as to ascertain the geological environment and petrological characteristics of rocks within the area. Further work involved coal sampling and analysis in order to establish coal quality and its physical and chemical characteristics. Samples were collected using geological field mapping and channel sampling. Nine coal samples were collected from the coalbed and host rock, exposed along the Mbodi River, during geological field mapping using channel sampling. Furthermore, 92 rock samples were collected during geological field mapping of which 10 representative samples were selected for further analysis. X-ray fluorescence spectrometry was conducted on all selected samples. Proximate analysis and ultimate analyses, and calorimetry tests were undertaken on coal samples. Three samples were selected based on calorific value for maceral identification, mineral analyses and vitrinite reflectance using petrographic study. Detailed geological mapping of the area around the Mushithe coal occurrence showed the geological setting of coal in this area. The following lithologies were identified in the study area: sandstone, mudstone, ironstone, calcrete, shale, quartzite, quartz vein with a general strike direction to the north-east. The host rocks including coal were intruded by dolerite dykes and this resulted in the devolatilization of coal. The current study concluded that the Mushithe coal was formed in a wet swampy environment. This has been confirmed based on tissue preservation index (1.69) and gelification index (2.35). Coal rank ranged from bituminous Rank C- B according to United Nations Economic Commission for Europe Coal Classification (UNECE) and samples were characterised by high ash (27.90%), high moisture (10.47%) and low sulphur (0.24%). Furthermore, coal was graded below grade D based on classification for use by ESKOM which consider any calorific value below 24.5 MJ/kg to be in this category. The coal is vitrinite rich (77.75 vol%) and low in Inertinite (22.25 vol%) and devoid of Liptinite and pseudovitrinite, thus it is of good coking quality. Geochemical analysis revealed that the coal was enriched in TiO2 and Fe2O3 which was corroborated by the mineral matter which was mostly clay and pyrite. Comparatively, coal quality analysis revealed the calorific value of 14.26 MJ/kg and vitrinite reflectance between 0.94 %ROV to 1 %ROV which was less than that of the Tshikondeni Deposit but greater than that at Waterberg coalfield. The study recommends further detailed exploration of coal in the area, applying such techniques such as geophysical exploration and borehole drilling leading to resource evaluation. Further studies are recommended to provide a better interpretation of the depositional environment of coal at Mushithe as well as the effect of devolatilaziton by a dolerite dyke. / NRF