Gani, Rafiqul

Gernaey, Krist

Manan, Zainuddin Abd.

Woodley, John

Yunus, Nor Alafiza

Computer aided technique is an efficient approach to solve chemical product design problems such as design of blended liquid products (chemical blending). In chemical blending, one tries to find the best candidate, which satisfies the product targets defined in terms of desired product attributes (properties). In this way, first the systematic computer-aided technique establishes the search space, and then narrows it down in subsequent steps until a small number of feasible and promising candidates remain and then experimental work may be conducted to verify if any or all the candidates satisfy the desired product attributes. Alternatively, rigorous modelling could also be used in this final step. In other words, the candidates are quickly generated and screened until a small number is left for final selection and evaluation by experiment and/or rigorous modelling. This paper presents a design methodology for blended liquid products that identifies a set of feasible chemical blends. The blend design problem is formulated as a nonlinear programming (NLP) model where the objective is to find the optimal blended gasoline or diesel product subject to blend chemicals and their compositions, a set of desired properties of the product as design constraints. The blend design problem is solved using a decomposition approach, which eliminates infeasible and/or redundant candidates gradually. The decomposition method reduces the search space in a systematic way. This general blend design problem is decomposed into two stages. The first stage investigates the mixture stability where all unstable mixtures are eliminated and the stable blend candidates are retained for further testing. In the second stage, the blend candidates have to satisfy a set of target properties that are ranked according to a specified priority. Finally, a short list of candidates, ordered in terms of specified performance criteria, is produced for final testing and selection. This systematic and computer-aided approach is illustrated through a case study involving the design of blends of gasoline with oxygenates from biomass for use in internal combustion engines. The blend design formulation is able to find the optimal blend candidate

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                       General rights Copyright and moral rights for the publications made accessible in the public portal are retained by the authors and/or other copyright owners and it is a condition of accessing publications that users recognise and abide by the legal requirements associated with these rights.  • Users may download and print one copy of any publication from the public portal for the purpose of private study or research. • You may not further distribute the material or use it for any profit-making activity or commercial gain • You may freely distribute the URL identifying the publication in the public portal   If you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediately and investigate your claim.     Downloaded from orbit.dtu.dk on: Dec 18, 2017Tailor-made Design of Chemical Blends using Decomposition-based Computer-aidedApproachYunus, Nor Alafiza Binti; Manan, Zainuddin Abd.; Gernaey, Krist V.; Woodley, John; Gani, RafiqulPublication date:2011Document VersionPublisher's PDF, also known as Version of recordLink back to DTU OrbitCitation (APA):Yunus, N. A., Manan, Z. A., Gernaey, K., Woodley, J., & Gani, R. (2011). Tailor-made Design of ChemicalBlends using Decomposition-based Computer-aided Approach. Abstract from 4th International Conference onModeling, Simulation and Applied Optimization, Kuala Lumpur, Malaysia.Design of tailor-made chemical blend using a decomposition-based computer-aided approach   Nor Alafiza Yunusa, Krist V. Gaerneya, Zainuddin Abdul Mananb, John M. Woodleya and   Rafiqul Gani*a a Department of Chemical and Biochemical Engineering, Søltofts Plads, Building 229, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark. b Process System Engineering Centre (PROSPECT), Faculty of Chemical and Natural Resources Engineering, UTM Skudai, 81310, Johor Bahru, Johor, Malaysia  Computer aided technique is an efficient approach to solve chemical product design problems such as design of blended liquid products (chemical blending). In chemical blending, one tries to find the best candidate, which satisfies the product targets defined in terms of desired product attributes (properties). In this way, first the systematic computer-aided technique establishes the search space, and then narrows it down in subsequent steps until a small number of feasible and promising candidates remain and then experimental work may be conducted to verify if any or all the candidates satisfy the desired product attributes. Alternatively, rigorous modelling could also be used in this final step. In other words, the candidates are quickly generated and screened until a small number is left for final selection and evaluation by experiment and/or rigorous modelling.  This paper presents a design methodology for blended liquid products that identifies a set of feasible chemical blends. The blend design problem is formulated as a nonlinear programming (NLP) model where the objective is to find the optimal blended gasoline or diesel product subject to blend chemicals and their compositions, a set of desired properties of the product as design constraints. The blend design problem is solved using a decomposition approach, which eliminates infeasible and/or redundant candidates gradually. The decomposition method reduces the search space in a systematic way. This general blend design problem is decomposed into two stages. The first stage investigates the mixture stability where all unstable mixtures are eliminated and the stable blend candidates are retained for further testing. In the second stage, the blend candidates have to satisfy a set of target properties that are ranked according to a specified priority. Finally, a short list of candidates, ordered in terms of specified performance criteria, is produced for final testing and selection. This systematic and computer-aided approach is illustrated through a case study involving the design of blends of gasoline with oxygenates from biomass for use in internal combustion engines. The blend design formulation is able to find the optimal blend candidate.   Keywords: blend; decomposition method; tailor-made chemical * Corresponding author (Email: rag@kt.dtu.dk, Tel. +45 45252882, Fax: +45 45932906)  

Tailor-made Design of Chemical Blends using Decomposition-based Computer-aided Approach

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Tailor-made Design of Chemical Blends using Decomposition-based Computer-aided Approach

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