Designer Catalysts for High Efficiency Biodiesel Production
Lead Research Organisation:
University of Manchester
Department Name: Chem Eng and Analytical Science
Abstract
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People |
ORCID iD |
| Jhuma Sadhukhan (Principal Investigator) |
Publications
Davison T
(2013)
Multiscale modelling of heterogeneously catalysed transesterification reaction process: an overview
in RSC Advances
Kapil A
(2011)
Kinetic Modeling Studies of Heterogeneously Catalyzed Biodiesel Synthesis Reactions
in Industrial & Engineering Chemistry Research
| Description | A comprehensive intrinsic kinetic and diffusion modelling framework to design transesterification reaction catalysts for biodiesel production has been established. The interlayer structure of the hydrotalcite and polystyrene beads with silica precursor, catalysts, enhanced diffusion and accessibility of species and hence the rates of triglyceride conversion and production of fatty acid methyl ester (biodiesel). Catalyst structural optimisation supported by simultaneous experimental investigation shows more than 98% molar conversion of triglycerides into high purity biodiesel production. Catalytic activity, surface area and porous sizes and structure were optimised by the predictive model to feed into the experimental design. |
| Exploitation Route | 1. To optimise a biodiesel production process from waste cooking oil using heterogeneous catalyst 2. To optimise heterogeneous transesterification reaction system of triolein to produce biodiesel. 3. To scale-up pilot reactors into industrial system. 4. To determine kinetic parameters and estimate / optimise performance in an industrial scale reactor. 5. To develop heterogeneous model in order to estimate molecular diffusion, alongside reaction mechanisms. 6. To develop a solid base catalyst with improved activity for the transesterification of pure triacylglycerides and olive oil. 7. To convert a series of platform molecules such as levulinic acid, furans, fatty acids and polyols into a variety of fuel additives through catalytic transformations that include reduction, esterification, etherification, and acetalization reactions. 8. To obtain liquid hydrocarbon fuels by combining oxygen removal processes (e.g. dehydration, hydrogenolysis, hydrogenation, decarbonylation/descarboxylation etc.) with the adjustment of the molecular weight via C-C coupling reactions (e.g. aldol condensation, hydroxyalkylation, oligomerization, ketonization) of the reactive platform molecules |
| Sectors | Chemicals,Energy,Environment,Manufacturing, including Industrial Biotechology,Transport |
| URL | http://eu.wiley.com/WileyCDA/WileyTitle/productCd-1119990866.html |
| Description | Research in biodiesel is currently focusing on more efficient ways of production, with the most promising avenue of research looking at the use of heterogeneous catalysis. When non-porous solid catalyst is used at a laboratory scale, the diffusion stages of the reaction can be neglected, leaving a simplified mechanism comprising the reaction and adsorption/desorption stages. Experimental investigations on concentration profiles with time thus allow developing insights into intrinsic kinetic (or site) mechanism of reactions. However, without the consideration of concentration gradient due to diffusive transport limitation, the interaction probabilities for all given active sites are identical. This is not true when nano-porous catalysts are used to help with the inter-particle transport for scaled up reactors. For scaling up processes, nano-porous solid catalysts such as hydrotalcite with layered double hydroxides and polystyrene beads with silica precursor have been investigated to provide high specific surface area, more access to active sites for reaction to occur and to reduce the amount of catalyst needed in a given volume. This porous nature however also makes the reaction process from nano-materials to process scale, more difficult to design, as diffusion through catalytic pores creates another step in the reaction sequence that must be accounted for in multi-scale design and simulation. This research demonstrates the effectiveness of the proposed multi-scale design framework combining experimental and computational approaches. The transesterification reactions with hydrotalcite catalysts; palmitic acid and methanol with polystyrene beads with silica precursor were optimised for high purity production. The main impact lies in predictive computer modelling to enable chemists, chemical engineers and catalyst designers to design hierarchical porous solid catalysts and multi-functional reactors for more efficient high purity production of desired product. A comprehensive intrinsic kinetic and diffusion modelling framework to design transesterification reaction catalysts for biodiesel production has been established. The interlayer structure of the hydrotalcite and polystyrene beads with silica precursor, catalysts, enhanced diffusion and accessibility of species and hence the rates of triglyceride conversion and production of fatty acid methyl ester (biodiesel). Catalyst structural optimisation supported by simultaneous experimental investigation shows more than 98% molar conversion of triglycerides into high purity biodiesel production. Catalytic activity, surface area and porous sizes and structure were optimised by the predictive model to feed into the experimental design. Beneficiaries: Catalyst designers in Cardiff. Contribution Method: The researcher on the grant spent time at Cardiff lab, to help with catalyst design and laboratory experimentation. At later stage, a number of joint collaborative publications with Profs Karen Wilson and Adam Lee are coming up. In addition to what has already been inputted in the publication, we are jointly presenting our collaborative work in Catalysis and Chemical Engineering Conference by IChemE on 4 June, 2013. The title is: Heterogeneously Catalysed Transesterification Reaction Kinetics and Diffusion Analyses for Optimal Synthesis, by Jhuma Sadhukhana, Adam F. Lee and Karen Wilson. The following combinations of hydrotalcites catalyst design parameters determined from predictive modelling gave rise to a triglyceride molar conversion >98% and almost pure biodiesel production on separation. 1. activity = 30 mmoles per gm; surface area = 500 m2 per gm; pore size (diameter) > 20 nanometer. 2. activity = 10 mmoles per gm; surface area = 160 m2 per gm; pore size > 15 nanometer. 3. activity = 6.8 mmoles per gm; surface area = 100 m2 per gm; pore size > 10 nanometer. 4. activity = 4.4 mmoles per gm; surface area = 50 cm2 per gm; pore size > 5 nanometer. Further, model validation is in progress with polystyrene beads catalysts. Further, journal papers (Chem Eng J.) will be submitted soon. |
| Sector | Manufacturing/ including Industrial Biotechology |
| Impact Types | Cultural |
| Description | IAA: Bioresource knowledge & data system targeted for downstream conversions (Bio-TARG) |
| Amount | £62,416 (GBP) |
| Funding ID | Bioresource knowledge & data system targeted for downstream conversions (Bio-TARG) |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 09/2014 |
| End | 06/2015 |
| Title | Heterogeneously Catalyzed Reaction Kinetics and Diffusion Modeling: Example of Biodiesel |
| Description | Biodiesel is fast becoming one of the key transport fuels as the world endeavors to reduce its carbon footprint and find viable alternatives to oil-derived fuels. Material pertaining to various aspects of the multiscale modeling of heterogeneously catalyzed reaction systems have been presented. Modeling of the intrinsic kinetics has been shown for Eley-Rideal (ER), Langmuir-Hinshelwood-Hougen-Watson (LHHW) and Hattori mechanisms with assumptions of rate limiting steps. The UNIQUAC model for activity and concentration correlations for a non-ideal reaction system has been shown with calculations for transesterification reactions between triglyceride and methanol for fatty acid methyl ester (FAME) production. Analytical integration by Taylor's series first-order expansion has been done to estimate concentration versus time profiles of species. A simulation framework for implementation of a multiscale diffusion-reaction model has been provided. |
| Type Of Material | Computer model/algorithm |
| Year Produced | 2012 |
| Provided To Others? | Yes |
| Impact | Computer models help to 1. Design hierarchical porous network of the catalyst to selectively aid diffusion of various sized molecules and surface adsorption; 2. Understand fundamental intrinsic kinetic and diffusion mechanism; 3. Control kinetic and diffusion mechanism by optimal hierarchical catalytic porous network design; 4. Control productivity and purity by controlling kinetic and diffusion mechanism; 5. Design optimal reactor configurations. |
| URL | http://onlinelibrary.wiley.com/doi/10.1002/9781118698129.ch18/summary |
| Title | Life Cycle Assessment |
| Description | Computer models are generated for life cycle assessment (LCA) of biorefinery systems for analyzing interactions between engineering systems and the environment through assessments of resource depletion and pollutant emissions. The goal and scope definition involved in identification of LCA: i. Functional unit; ii. System definition; iii. System boundaries. The inventory analysis included the following steps, detailed definition of the system, data collection, allocation and quantification of the environmental burdens. The impact assessment were carried out using the following steps: i. Classification; ii. Characterization; iii. Normalization; iv. Valuation. Interpretation of an LCA study included identification of major burdens, impacts, hot spots; identification of areas with a scope for improvement; sensitivity analysis; robustness of results; evaluation and recommendations. A number of LCIA methods were included to predict impact under various categories. The LCIA methods also included combinations of primary as well as mid- or end-point impacts. |
| Type Of Material | Computer model/algorithm |
| Year Produced | 2010 |
| Provided To Others? | Yes |
| Impact | The LCA tools developed are taught as part of the LCA course in Surrey, attended by regular Masters students and EngDs. As a result, the tools have been adopted by dedicated teams in organisations, National Physical Laboratory, Nestle, TWI Ltd., Recycling Technologies, Universidad de C?diz, Universities of Birmingham and Reading and by various EU funded consortia. The tools help to demonstrate emission cuts achievable by appropriate technologies to policy makers, and graphically explain other multi-criteria benefits. In addition, there are various outputs from the work done: 1. Sadhukhan J., Ng K.S., Martinez-Hernandez E. 2014. 'Biorefineries and Chemical Processes: Design, Integration and Sustainability Analysis.' Wiley. . (625 pages paperback + Web based problem solutions, 3 additional Chapters and 4 Life Cycle Assessment case studies). ISBN-10: 1119990866 | ISBN-13: 978-1119990864. This textbook is designed to bridge a gap between engineering design and sustainability assessment, for advanced students and practicing process designers and engineers. 1. Sadhukhan J., Ng K.S. and Martinez-Hernandez, E. 2015. Process Systems Engineering Tools for Biomass Polygeneration Systems with Carbon Capture and Reuse. A Chapter in the Edited Book: Process Design Strategies for Biomass Conversion Systems, in press, John Wiley & Sons, Inc. 2. Sadhukhan, J. 2013. 'Life Cycle Assessment of Biorefinery' Book chapter in Future Design of Biorefineris. Springer. In Press. 3. Hosseini, S.A. Patel, M. Sadhukhan, J. Cecelja, F. and Shah, N. 2013. Multi-scale process and supply chain modelling of Biorefinery: from feedstock to process and products' Book chapter in Future Design of Biorefineris. Springer. In Press. Refereed Journal Articles published (my role as the main Supervisor when last authored) 1. J Sadhukhan. 2014. Distributed and micro-generation from biogas and agricultural application of sewage sludge: Comparative environmental performance analysis using life cycle approaches. Applied Energy. 122, 196-206. 2. Martinez-Hernandez, E., Campbell, G. M., & Sadhukhan, J. 2014. Economic and environmental impact marginal analysis of biorefinery products for policy targets. Journal of Cleaner Production, 74, 74-85. 3. Martinez-Hernandez, E., Martinez-Herrera, J., Campbell, G. M., & Sadhukhan, J. (2014). Process integration, energy and GHG emission analyses of Jatropha-based biorefinery systems. Biomass Conversion and Biorefinery, 4(2), 105-124. 4. E Martinez-Hernandez, GM Campbell, J Sadhukhan. 2013. Economic Value and Environmental Impact (EVEI) analysis of biorefinery systems. Chemical Engineering Research Design. 8(91), 1418-1426. 5. E Martinez-Hernandez, MH Ibrahim, M Leach, P Sinclair, GM Campbell, J Sadhukhan. 2013. Environmental sustainability analysis of UK whole-wheat bioethanol and CHP systems. Biomass and Bioenergy, 50, 52-64. |
| URL | http://onlinelibrary.wiley.com/doi/10.1002/9781118698129.ch4/summary |
| Description | Aston and Newcastle |
| Organisation | Aston University |
| Country | United Kingdom |
| Sector | Academic/University |
| PI Contribution | Understanding of fundamental kinetic mechanism of transesetrification reactions and the effect of catalyst structure and hierarchical pore sizes on the kinetic mechanism and thereby influence on kinetic and diffusion model to design optimal reactors |
| Collaborator Contribution | Experimental data for validation and observations from experiments. |
| Impact | Advanced Engineering Text Book 1. Sadhukhan J., Ng K.S., Martinez-Hernandez E. 2014. 'Biorefineries and Chemical Processes: Design, Integration and Sustainability Analysis.' Wiley. . (625 pages paperback + Another ~400 pages of Web based problem solutions, 3 additional Chapters and 4 Life Cycle Assessment case studies). ISBN-10: 1119990866 | ISBN-13: 978-1119990864. This textbook is designed to bridge a gap between engineering design and sustainability assessment, for advanced students and practicing process designers and engineers. Refereed Journal Articles published (my role as the main Supervisor when last authored) 1. TJ Davison, C Okoli, K Wilson, AF Lee, A Harvey, J Woodford, J Sadhukhan. 2013. Multiscale modelling of heterogeneously catalysed transesterification reaction process: an overview. RSC Advances, 3, 6226-6240. 2. Kapil A., Lee A.F., Wilson K. and Sadhukhan J. 2011. Kinetic modelling studies of heterogeneously catalyzed biodiesel synthesis reactions. Industrial & Engineering Chemistry Research, Special Issue, 50(9), 4818-4830. |
| Start Year | 2008 |
| Description | Aston and Newcastle |
| Organisation | Newcastle University |
| Country | United Kingdom |
| Sector | Academic/University |
| PI Contribution | Understanding of fundamental kinetic mechanism of transesetrification reactions and the effect of catalyst structure and hierarchical pore sizes on the kinetic mechanism and thereby influence on kinetic and diffusion model to design optimal reactors |
| Collaborator Contribution | Experimental data for validation and observations from experiments. |
| Impact | Advanced Engineering Text Book 1. Sadhukhan J., Ng K.S., Martinez-Hernandez E. 2014. 'Biorefineries and Chemical Processes: Design, Integration and Sustainability Analysis.' Wiley. . (625 pages paperback + Another ~400 pages of Web based problem solutions, 3 additional Chapters and 4 Life Cycle Assessment case studies). ISBN-10: 1119990866 | ISBN-13: 978-1119990864. This textbook is designed to bridge a gap between engineering design and sustainability assessment, for advanced students and practicing process designers and engineers. Refereed Journal Articles published (my role as the main Supervisor when last authored) 1. TJ Davison, C Okoli, K Wilson, AF Lee, A Harvey, J Woodford, J Sadhukhan. 2013. Multiscale modelling of heterogeneously catalysed transesterification reaction process: an overview. RSC Advances, 3, 6226-6240. 2. Kapil A., Lee A.F., Wilson K. and Sadhukhan J. 2011. Kinetic modelling studies of heterogeneously catalyzed biodiesel synthesis reactions. Industrial & Engineering Chemistry Research, Special Issue, 50(9), 4818-4830. |
| Start Year | 2008 |
| Title | Multi-scale kinetic diffusion model |
| Description | Modeling of the intrinsic kinetics has been shown for Eley-Rideal (ER), Langmuir-Hinshelwood-Hougen-Watson (LHHW) and Hattori mechanisms with assumptions of rate limiting steps. The UNIQUAC model for activity and concentration correlations for a non-ideal reaction system has been shown with calculations for transesterification reactions between triglyceride and methanol for fatty acid methyl ester (FAME) production. Analytical integration by Taylor's series first-order expansion can be done to estimate concentration versus time profiles of species. A unified simulation framework for implementation of a multiscale diffusion-reaction model has been provided. |
| Type Of Technology | New/Improved Technique/Technology |
| Year Produced | 2013 |
| Impact | A spreadsheet-VBA based software for kinetic and diffusion modelling of heterogeneously catalysed transesterification reaction systems. |
| URL | http://onlinelibrary.wiley.com/doi/10.1002/9781118698129.ch18/summary |
| Description | Invited speaker in Workshop on EPSRC Polygeneration Platform Grant in University of Surrey |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | My talk was on Techno-economic analysis of biofuel systems. This showed economic parameters and findings to industrial participants (e.g. Vireol). I showed them how the whole-wheat integrated system, wherein the combined heat and power from the excess straw grown in the same season and from the same land utilised in the wheat bioethanol plant, can be demonstrated for potential sustainability improvement, achieving 85% emission reduction and 97% fossil resource saving. The economics also looked attractive. Vireol representative took the numbers for applying to their industrial site and said "If it were in China or even USA, they could have proceeded with these findings. But here validation after validation has to be done before anything could start of the ground." Vireol representative noted all the calculations of environmental sustainability and economic analysis and got my presentation for applying to their bioethanol plant. |
| Year(s) Of Engagement Activity | 2010 |
| Description | Invited speech in 2. ACI's 4th Annual Lignofuels Summit, London, UK on 25-26 September 2013. "Wood biorefineries: Design, integration and sustainability analysis". |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | Regional |
| Primary Audience | Professional Practitioners |
| Results and Impact | Collaborative proposals for Horizon 2020 with VITO (VLAAMSE INSTELLING VOOR TECHNOLOGISCH ONDERZOEK N.V.) Working with VITO on a number of project proposals and research visits. |
| Year(s) Of Engagement Activity | 2013 |
| URL | http://www.wplgroup.com/aci/conferences/eu-eef4.asp |
| Description | Invited speech in Second Indo-Norwegian Conference, Indian Institute of Petroleum (IIP), Dehradun, India |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | My talk was on Process Integration tools for biorefinery systems. They sparked loads of questions and discussions afterwards. I and IIP exchanged loads of papers afterwards and we have a strong working relationship. The Director of IIP, Dr MO Garg, visited my research lab afterwards. |
| Year(s) Of Engagement Activity | 2010 |