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Computer-aided theoretical solvent selection using the simplex method based on Hansen solubility parameters
University of Borås, Faculty of Textiles, Engineering and Business.ORCID iD: 0000-0002-1404-9134
University of Borås, Faculty of Textiles, Engineering and Business.
Computer Science and Mathematics Faculty, Bielefeld University of Applied Sciences.
University of Borås, Faculty of Textiles, Engineering and Business.ORCID iD: 0000-0002-6596-8069
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2018 (English)In: Journal of Information Technology & Software Engineering, Vol. 8, no 4, article id 1000242Article in journal (Refereed) Published
Sustainable development
According to the author(s), the content of this publication falls within the area of sustainable development.
Abstract [en]

Solvent selection is a crucial step in all solvent-involved processes. Using the Hansen solubility parameters (HSPs)could provide a solvent/solvent-mixture, but there are two main challenges: 1) What solvents should be selected? 2)From each solvent, how much should be added to the mixture? There is no straightforward way to answer the twochallenging questions. This contribution proposes a computer-aided method for selecting solvents (answer to thequestion 1) and finding the adequate amount of each solvent (answer to the question 2) to form a mixture of 2, 3 or4 solvents to dissolve a solute with known HSPs or to replace a solvent. To achieve this, a sophisticated computersoftware package was developed to find the optimized mixture using the mathematical Simplex algorithm based onHSPs values from a database of 234 solvents. To get a list of solvent-mixtures, polyamide66 was tested using itsHSPs. This technique reduces the laboratory effort required in selecting and screening solvent blends while allowinga large number of candidate solvents to be considered for inclusion in a blend. The outcome of this paper significantlydiminished the time of solvent development experimentation by decreasing the possible/necessary trials. Thus, themost suitable solvent/solvent-substitution can be found by the least possible effort; hence, it will save time and costof all solvent-involved processes in the fields of chemistry, polymer and coating industries, chemical engineering, etc.

Place, publisher, year, edition, pages
2018. Vol. 8, no 4, article id 1000242
Keywords [en]
Hansen solubility parameters; Solvent mixture; Solvent substitution; Simplex method, Linear programming, Quadratic minimization, Solvent screening
National Category
Industrial Biotechnology
Research subject
Resource Recovery; Resource Recovery
Identifiers
URN: urn:nbn:se:hb:diva-22384DOI: 10.4172/2165-7866.1000242OAI: oai:DiVA.org:hb-22384DiVA, id: diva2:1383427
Available from: 2020-01-08 Created: 2020-01-08 Last updated: 2020-01-08
In thesis
1. Material development of a textile bioreactor: All-polyamide composite for the construction of bioreactors
Open this publication in new window or tab >>Material development of a textile bioreactor: All-polyamide composite for the construction of bioreactors
2019 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Bioreactors are manufactured from stainless/carbon steel, concrete, glass, etc., which are costly and time-consuming to install. Recently, several research studies have been initiated to find cost-efficient materials for constructing bioreactors, one of which is coated textiles. Polyvinyl chloride (PVC)-coated polyester textile (PVCT) has been used for this purpose to make bioreactors more cost-effective and easier to install. In this thesis, the thermal insulation property of PVCT was improved, that enhances the energy efficiency of the process carried out within the bioreactor. However, recycling PVCT is challenging, as it is a mixture of PVC, polyester fabric, a plasticizer for the PVC, chemical linkers, and other processing-aid additives. A possible solution to address these issues is to use a coated textile composed of a single material. The polyester fabric can be replaced with a better performing fabric, such as polyamide, that generally has a longer lifetime as well as higher mechanical stability and is light-weight. A facile method was introduced to make a same-polymer coated textiles composite out of polyamide through the partial dissolution of the fabric’s surface followed by coagulation. The all-polyamide composite coated textiles (APCT) is mechanically stronger and more thermally stable than the PVCT as well as having less weight. Additionally, the APCT is fully recyclable as it contains only a single component. This property can be beneficial for the recyclability of the material. The APCT can be used in the construction of textile bioreactors as well as other applications that require gas-/water-tightness and flexibility at the same time. In addition, a new solvent for polyamide was proposed which can be used for the preparation of the APCT. A computer-assisted theoretical solvent selection method based on the Hansen solubility parameters was also introduced. The findings of this research can increase the economic efficiency of the biofuel production process by decreasing the initial investment. From a technical perspective, the methods introduced in this thesis can encourage researchers in related fields to produce same-polymer composites and find/replace solvent(s) in a more efficient way.

Place, publisher, year, edition, pages
Borås: Högskolan i Borås, 2019
Series
Skrifter från Högskolan i Borås, ISSN 0280-381X ; 94
Keywords
textile bioreactor, biofuel, coated fabric; all-polyamide composite, polyvinyl chloride (PVC), solvent replacement, Hansen solubility parameters (HSPs)
National Category
Materials Chemistry
Research subject
Resource Recovery
Identifiers
urn:nbn:se:hb:diva-15939 (URN)978-91-88838-28-5 (ISBN)978-91-88838-29-2 (ISBN)
Public defence
2020-01-31, E310, Allégatan 1, Borås, 10:00 (English)
Opponent
Available from: 2020-01-08 Created: 2019-04-02 Last updated: 2020-02-19Bibliographically approved

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Jabbari, MostafaLundin, MagnusSkrifvars, MikaelTaherzadeh, Mohammad J

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