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Measurement and SAFT modelling of hydrogen bonding in binary alcohol and ester systems
Erasmus, M. 2025. Measurement and SAFT modelling of hydrogen bonding in binary alcohol and ester systems. Unpublished masters thesis. Stellenbosch: Stellenbosch University [online]. Available: https://scholar.sun.ac.za/items/daab1805-72eb-4d77-87a8-be0c02708b11
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Stellenbosch : Stellenbosch University
2025
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| _version_ | 1867614092471042048 |
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| access_status_str | Open Access |
| author | Erasmus, Melissa |
| author2 | Cripwell, Jamie |
| author_browse | Cripwell, Jamie Erasmus, Melissa |
| author_facet | Cripwell, Jamie Erasmus, Melissa |
| author_sort | Erasmus, Melissa |
| collection | Thesis |
| dc_rights_str_mv | Stellenbosch University |
| description | Erasmus, M. 2025. Measurement and SAFT modelling of hydrogen bonding in binary alcohol and ester systems. Unpublished masters thesis. Stellenbosch: Stellenbosch University [online]. Available: https://scholar.sun.ac.za/items/daab1805-72eb-4d77-87a8-be0c02708b11 |
| format | Thesis |
| id | oai:scholar.sun.ac.za:10019.1/132203 |
| institution | Stellenbosch University (South Africa) |
| last_indexed | 2026-06-10T12:46:32.674Z |
| license_str | Other — see source repository |
| provenance_str_mv | Harvested via OAI-PMH from SUNScholar — Stellenbosch University Repository |
| publishDate | 2025 |
| publishDateRange | 2025 |
| publishDateSort | 2025 |
| publisher | Stellenbosch : Stellenbosch University |
| publisherStr | Stellenbosch : Stellenbosch University |
| record_format | dspace |
| source_str | SUNScholar — Stellenbosch University Repository |
| spelling | oai:scholar.sun.ac.za:10019.1/132203 Measurement and SAFT modelling of hydrogen bonding in binary alcohol and ester systems Erasmus, Melissa Cripwell, Jamie Stellenbosch University. Faculty of Engineering. Dept. of Chemical Engineering. Hydrogen bonding Thermodynamics -- Mathematical models Dipole moments UCTD Erasmus, M. 2025. Measurement and SAFT modelling of hydrogen bonding in binary alcohol and ester systems. Unpublished masters thesis. Stellenbosch: Stellenbosch University [online]. Available: https://scholar.sun.ac.za/items/daab1805-72eb-4d77-87a8-be0c02708b11 Thesis (MEng)--Stellenbosch University, 2025. ENGLISH ABSTRACT: Thermodynamic modelling plays a significant role in energy optimisation across the chemical engineering industries. The pharmaceutical, petrochemical, and fine chemical sectors utilise equilibrium predictions, which can be influenced by the hydrogen bonds and dipole moments in constituent components. This study aims to generate monomer fraction datasets to support the modelling of molecular association and its effects in binary ester-alcohol systems. Despite the growing importance of thermodynamic data and modelling, there are still limited data sets and various areas in the research to explore. An ethanol/hexane verification system is used to compare the procedure results to previously completed studies' results. The esters ethyl acetate, methyl propionate and propyl formate with the alcohols 1-propanol and 2-propanol were combined to construct six binary systems for the project. The experimental spectra are processed and decomposed into identifiable bonds by incorporating multivariate curve resolution with alternating least squares (MCR-ALS). The monomer fraction results generated from the processing profiles were integrated into SAFT-VR Mie + GV models in an attempt to enhance their predictive capabilities. The 2B and N schemes for the alcohols and esters were implemented during the parameter evaluations. The temperatures and binary isomer components were varied during the experiments to analyse their impact on results. The MCR-ALS processing technique was evaluated and used to generate quantitative monomer fraction results for all the varying temperatures. An increase in the system’s temperature resulted in an increase in the observed monomer fractions. The molecular arrangements caused steric hindrance, resulting in an increase in monomer fractions. The 2-propanol, compared to the 1-propanol systems, delivered increased monomer fractions. The SAFT-VR Mie + GV models were parameterised with literature VLE datasets, experimental monomer fraction datasets and both datasets in an attempt to enhance thermodynamic predictions. The related datasets performed well with their specific thermodynamic predictions. However, the models underperformed for different property types. Incorporating both datasets improved predictions, but shortcomings in property trends were still captured. There is no reason to suspect that the experimental monomer fraction datasets are faulty because the same verification procedures were followed. However, the literature VLE datasets are considered to be more reliable. It is also possible that there are certain limitations to the theoretical SAFT framework. The thermodynamic modelling investigation was only completed on a qualitative assessment level; further detailed research can provide insight into model enhancements. Although the results showed discrepancies and uncertainties, monomer fraction datasets were quantified for binary ester and alcohol systems and can be used in future research. The SAFT monomer fraction regressed predictions with the literature VLE and experimental MF data sets can also be infused to establish and improve the current processing procedures. The parameterised results demonstrated that incorporating both data sets in the SAFT framework remains a valuable investigation route. However, advancements in FTIR equipment and spectral processing are required to produce more reliable monomer fraction data sets and enhance the prediction capabilities of these thermodynamic models. AFRIKAANSE OPSOMMING: Geen opsomming beskikbaar. Masters 2025-05-29T12:31:46Z 2025-05-29T12:31:46Z 2025-03 Thesis https://scholar.sun.ac.za/handle/10019.1/132203 Stellenbosch University xiv, 173 pages : illustrations application/pdf Stellenbosch : Stellenbosch University |
| spellingShingle | Hydrogen bonding Thermodynamics -- Mathematical models Dipole moments UCTD Erasmus, Melissa Measurement and SAFT modelling of hydrogen bonding in binary alcohol and ester systems |
| title | Measurement and SAFT modelling of hydrogen bonding in binary alcohol and ester systems |
| title_full | Measurement and SAFT modelling of hydrogen bonding in binary alcohol and ester systems |
| title_fullStr | Measurement and SAFT modelling of hydrogen bonding in binary alcohol and ester systems |
| title_full_unstemmed | Measurement and SAFT modelling of hydrogen bonding in binary alcohol and ester systems |
| title_short | Measurement and SAFT modelling of hydrogen bonding in binary alcohol and ester systems |
| title_sort | measurement and saft modelling of hydrogen bonding in binary alcohol and ester systems |
| topic | Hydrogen bonding Thermodynamics -- Mathematical models Dipole moments UCTD |
| url | https://scholar.sun.ac.za/handle/10019.1/132203 |
| work_keys_str_mv | AT erasmusmelissa measurementandsaftmodellingofhydrogenbondinginbinaryalcoholandestersystems |