| 1. |
- Eberle, L., et al.
(author)
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Data-driven tiered procedure for enhancing yield in drug product manufacturing
- 2016
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In: Computers and Chemical Engineering. - : Elsevier BV. - 0098-1354. ; 87, s. 82-94
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Journal article (peer-reviewed)abstract
- Enhancing efficiency of pharmaceutical batch production processes is an important challenge in times of increasing public pressure on healthcare costs and decreasing research productivity. This study presents a data-based procedure for systematic yield enhancements in drug product manufacturing, based on four steps. On the first step, production is reviewed to select relevant loss causes, which are assessed on the second step deductively with the goal of assigning measurable parameters. Descriptive Statistical Modelling of loss causes is then performed on the third step, enabling model-based enhancements of processes on the fourth step or, if necessary, a loop-back review of a given loss cause. An industrial case study was performed on production data of 88 batches and demonstrated the applicability of the procedure by prioritizing relevant loss causes, reducing required sample quantities by up to 8% and a cosmetic defect by about 70% by a process change.
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| 2. |
- Lari, Giacomo M., et al.
(author)
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Environmental and economic assessment of glycerol oxidation to dihydroxyacetone over technical iron zeolite catalysts
- 2016
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In: Reaction Chemistry and Engineering. - : Royal Society of Chemistry (RSC). - 2058-9883. ; 1:1, s. 106-118
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Journal article (peer-reviewed)abstract
- The gas-phase oxidation of glycerol over MFI-type iron zeolite catalysts comprises an attractive technology to prepare dihydroxyacetone with a high productivity, in contrast with the currently practiced biocatalytic system. Herein, we address two crucial aspects in view of a prospective industrial application, i.e., the development of the technical iron zeolite-based catalysts and the environmental and economic assessment of the process by life cycle analysis. Regarding the first task, we show that iron silicalite with the desired structural, acidic and catalytic properties can be prepared by hydrothermal synthesis at the kg-scale and using reagents meeting industrial safety, ecological and cost criteria. The design of suitable mm-sized bodies encompassed the use of shaping methods which minimise the introduction of additional acidity as well as iron clustering and migration from the zeolite to the binder phase. In this respect, silica outperforms kaolin as the binder, pelletisation and polyether-assisted extrusion are superior to water-based extrusion and the calcination and steam activation of the as-crystallised zeolite are preferably done after the forming step. The optimal technical catalyst displays equivalent activity, selectivity and stability to lab-scale pure iron silicalite powder in a 72 h test. From a life cycle perspective, all environmental indicators are drastically improved and the operating cost is halved using a chemocatalytic zeolite-based process for the preparation of high-purity dihydroxyacetone compared to the conventional enzymatic route. This is justified by the high atom economy of the transformation which reduces waste and by the minimisation of the energy input via heat integration and the use of less energy-intensive separation units to purify the substantially more concentrated outlet stream. Since the purity demand for the dihydroxyacetone feedstock to produce lactic acid is lower than that required in the cosmetic and polymer industries, a potential glycerol oxidation process for the former application has an even greater advantage in terms of greenness and cost.
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| 3. |
- Limleamthong, P., et al.
(author)
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Multi-criteria screening of chemicals considering thermodynamic and life cycle assessment metrics via data envelopment analysis: application to CO2 capture
- 2016
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In: Green Chemistry. - : Royal Society of Chemistry (RSC). - 1463-9262 .- 1463-9270. ; 18:24, s. 6468-6481
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Journal article (peer-reviewed)abstract
- With the growing trend of incorporating sustainability principles in the chemical industry, there is a clear need to develop decision-making tools to quantify and optimise the sustainability level of chemical products and processes. In this study, we propose a systematic approach based on Data Envelopment Analysis (DEA) for the multi-criteria screening of molecules according to techno-economic and environmental aspects. The main advantage of our method is that it does not require any articulation of preferences via subjective weighting of the assessment criteria. Furthermore, our approach identifies the most efficient chemicals (according to some sustainability criteria) and for the ones found to be inefficient it establishes in turn improvement targets that can be used to guide research efforts in green chemistry. Our method was applied to the screening of 125 amine-based solvents for CO2 capture considering 10 different performance indicators, which are relevant to technical, health, safety and environmental aspects, including CO2 solubility, molar volume, surface tension, heat capacity, viscosity, vapour pressure, mobility, fire & explosion, acute toxicity and Eco-indicator 99. Our approach eliminates 36% of the solvents (as they are found to be inefficient), identifies the main sources of inefficiency (e.g., properties displaying poor values that should be improved) and ranks the best chemicals according to an objective criterion that does not rely on weights. Overall, our proposed DEA-based framework offers insightful guidance to make chemicals more sustainable.
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| 4. |
- Marchione, Filippo, et al.
(author)
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Sequential Ordering Algorithm for Mass Integration: The Case of Direct Recycling
- 2016
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In: Advances in Chemical Engineering and Science. - : Scientific Research Publishing, Inc.. - 2160-0406 .- 2160-0392. ; 6, s. 158-182
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Journal article (peer-reviewed)abstract
- In the last three decades much effort has been devoted in process integration as a way to improveeconomic and environmental performance of chemical processes. Although the established frameworkshave undergone constant refinement toward formulating and solving complicated processintegration problems, less attention has been drawn to the problem of sequential applications ofmass integration. This work addresses this problem by proposing an algorithm for optimal orderingof the process sinks in direct recycling problems, which is compatible with the typical massintegration formulation. The order consists in selecting the optimal sink at a specific integrationstep given the selection of the previous steps and the remaining process sources. Such order isidentified through a succession of preemptive goal programming problems, namely of optimizationproblems characterized by more objectives at different priority levels. Indeed, the target foreach sink is obtained by maximizing the total flow recycled from the available process sources tothis sink and then minimizing the use of pure sources, starting from the purest one; the hierarchyis respected through a succession of linear optimization problems with a single objective function.While the conditional optimality of the algorithm holds always, a thorough statistical analysis includingstructured to random scenarios of process sources and process sinks shows how frequentlythe sequential ordering algorithm is outperformed with respect to the total recycledamount by a different selection of process sinks with the same cardinality. Two more case studiesproving the usefulness of ordering the process sinks are illustrated. Extensions of the algorithmare also identified to cover more aspects of the process integration framework.
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| 5. |
- Morales, M., et al.
(author)
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Sustainability assessment of succinic acid production technologies from biomass using metabolic engineering
- 2016
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In: Energy and Environmental Sciences. - : Royal Society of Chemistry (RSC). - 1754-5692 .- 1754-5706. ; 9:9, s. 2794-2805
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Journal article (peer-reviewed)abstract
- Over the past few years, bio-succinic acid from renewable resources has gained increasing attention as a potential bio-derived platform chemical for the detergent/surfactant, ion chelator, food and pharmaceutical markets. Until now, much research was undertaken to lower the production costs of bio-succinic acid, however a multicriteria sustainability evaluation of established and upcoming production processes from a technical perspective is still lacking in the scientific literature. In this study, we combine metabolic engineering with the most mature technologies for the production of bio-succinic acid from sugar beet and lignocellulosic residues. Downstream technologies such as reactive extraction, electrodialysis and ion exchange are investigated together with different upstream technologies such as neutral pH level-, acidic- and high sugar fermentation including metabolically engineered E. coli strains. Different biorefinery concepts are evaluated considering technical, economic, environmental and process hazard aspects in order to gain a broad sustainability perspective of the technologies. The results reveal that energy integration is a key factor for biorefinery concepts in order to be economically reasonable and to achieve lower environmental impacts compared to the conventional production from non-renewable resources. It was found that metabolically engineered E. coli with resistance at the acidic pH level in the fermentation together with reactive extraction in the purification presents the most environmentally competitive technology. However, E. coli strains with resistance at high sugar concentrations together with reactive extraction are revealed to present the most economically competitive technology for the production of bio-succinic acid. Moreover, both technologies are flagged for higher process hazards and require the right measures to enhance process safety and mitigate environmental loads and worker exposure.
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| 6. |
- Papadokonstantakis, Stavros, 1974, et al.
(author)
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Challenges for Model-Based Life Cycle Inventories and Impact Assessment in Early to Basic Process Design Stages
- 2016
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In: Sustainability in the Design, Synthesis and Analysis of Chemical Engineering Processes. - 9780128020647 ; , s. 295-326
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Book chapter (other academic/artistic)abstract
- Sustainability assessment can be quite advantageous in the early stages of process design, where a vast number of alternatives are screened and changes are easier to implement. Among various sustainability assessment frameworks for process design, the life cycle assessment (LCA) is widely used for the environmental impact of normal process operation based on systematic procedures, well defined in ISO norms. However, LCA often requires data that are not available in conceptual-to-basic design stages or can only be estimated with great inaccuracy. In particular a detailed cradle-to-gate analysis of mass and energy flows can be a cumbersome task; typically, only a specific gate-to-gate part is detailed based on the specific interest and know-how of the process designer (e.g., a chemical production company). Thus short-cut approaches for filling life cycle-related data gaps are an interesting alternative. This chapter discusses diverse challenges for estimating life cycle inventories (LCIs), which lie in the core of any LCA study, using model-based approaches. Issues such as the availability of LCIs in existing databases and their compatibility with model-based LCI estimations, and the importance of the process scale and its impact on allocation approaches in multifunctional processes are highlighted and further demonstrated in three case studies. The first case study refers to the design of solvent-based CO2 capture in the very early stage of solvent screening. It focuses on dealing with severe data gaps for the cradle-to-gate life cycle impacts associated with the production of make-up solvent because of solvent degradation and fugitive emissions. The second case study refers to model-based assessment in upcoming processes converting biomass to fuels and chemicals in a biorefinery concept. The impact of various allocation methods is discussed and the importance of information about subdivision of the multifunctional systems into its main building blocks is emphasized. The third case study refers to the design of recycling processes for poly(methyl methacrylate) (PMMA), a multifunctional material found in many end products of everyday use. Besides using process modeling for comparing alternatives and filling in data gaps for LCA, this case study highlights the importance of specific information such as the impurities following the PMMA-containing waste material, the degree of process integration depending on the type of the purification processes, and the availability of market-related information for estimating the generated PMMA-containing waste material. Throughout this chapter the use of models for LCA lies at the center of discussion. Considering the standardized procedures of LCA, this chapter concludes with a discussion about the need for further standardizing the respective model-based approaches used for filling data gaps in the estimation of LCIs.
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| 7. |
- Papadopoulos, Athanasios I., et al.
(author)
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Computer-aided molecular design and selection of CO2 capture solvents based on thermodynamics, reactivity and sustainability
- 2016
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In: Molecular Systems Design and Engineering. - : Royal Society of Chemistry (RSC). - 2058-9689. ; 1:3, s. 313-334
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Journal article (peer-reviewed)abstract
- The identification of improved carbon dioxide (CO2) capture solvents remains a challenge due to the vast number of potentially-suitable molecules. We propose an optimization-based computer-aided molecular design (CAMD) method to identify and select, from hundreds of thousands of possibilities, a few solvents of optimum performance for CO2 chemisorption processes, as measured by a comprehensive set of criteria. The first stage of the approach involves a fast screening stage where solvent structures are evaluated based on the simultaneous consideration of important pure component properties reflecting thermodynamic, kinetic, and sustainability behaviour. The impact of model uncertainty is considered through a systematic method that employs multiple models for the prediction of performance indices. In the second stage, high-performance solvents are further selected and evaluated using a more detailed thermodynamic model, i.e. the group-contribution statistical associating fluid theory for square well potentials (SAFT-gamma SW), to predict accurately the highly non-ideal chemical and phase equilibrium of the solvent-water-CO2 mixtures. The proposed CAMD method is applied to the design of novel molecular structures and to the screening of a data set of commercially available amines. New molecular structures and commercially-available compounds that have received little attention as CO2 capture solvents are successfully identified and assessed using the proposed approach. We recommend that these solvents should be given priority in experimental studies to identify new compounds.
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