A continuous flow reactor for the flexible production of different formulations: CFD-aided design

The increasing need to improve the sustainability of industrial processes requires more flexible and intensified solutions. For this purpose, nowadays lots of efforts are made to switch from batch to continuous processes, the latter being able to ensure the same processing history to all fluid elements, with a consequent better control of the operating conditions and product quality. The present work aims at developing a continuous flow reactor for the production of several fine chemicals, including medical-surgical aids, but also other substances for specific industrial sectors. The plant is basically an inline reactor equipped with various static mixers and side inlets, and it is conceived to ensure on-site production. This is an important feature also in light of the recent COVID-19 pandemic, which asked for flexible and distributed production of chemicals. Numerical simulations based on computational fluid dynamics are employed to study the performance, in terms of pressure drops and degree of mixing, of different static mixers, that is, the Lightnin Inliner Series 50 and Ross low pressure drop (LPD), combining various elements of mixing and injections in different operating conditions in both laminar and turbulent regimes. The results highlighted how numerical simulations may represent a valid tool for supporting the detailed design of such flow reactors by allowing the evaluation of the optimal design solutions.

Research Acceleration in Self-Driving Labs: Technological Roadmap toward Accelerated Materials and Molecular Discovery

The urgency of finding solutions to global energy, sustainability, and healthcare challenges has motivated rethinking of the conventional chemistry and material science workflows. Self-driving labs, emerged through integration of disruptive physical and digital technologies, including robotics, additive manufacturing, reaction miniaturization, and artificial intelligence, have the potential to accelerate the pace of materials and molecular discovery by 10–100X. Using autonomous robotic experimentation workflows, self-driving labs enable access to a larger part of the chemical universe and reduce the time-to-solution through an iterative hypothesis formulation, intelligent experiment selection, and automated testing. By providing a data-centric ion to the accelerated discovery cycle, in this perspective article, the required hardware and software technological infrastructure to unlock the true potential of self-driving labs is discussed. In particular, process intensification as an accelerator mechanism for reaction modules of self-driving labs and digitalization strategies to further accelerate the discovery cycle in chemical and materials sciences are discussed.

Feedstock planning and optimization of a sustainable distributed configuration biorefinery for biojet fuel production via ATJ process

In recent years, the production and consumption of fossil jet fuel have increased as a consequence of a rise in the number of passengers and goods transported by air. Despite the low demand caused by the coronavirus 2019 pandemic, an increase in the services offered by the sector is expected again. In an economic context still dependent on scarce oil, this represents a problem. There is also a problem arising from the fuel's environmental impact throughout its life cycle. Given this, a promising solution is the use of biojet fuel as renewable aviation fuel. In a circular economy framework, the use of lignocellulosic biomass in the form of sugar-rich crop residues allows the production of alcohols necessary to obtain biojet fuel. The tools provided by process intensification also make it possible to design a sustainable process with low environmental impact and capable of achieving energy savings. The goal of this work was to design an intensified process to produce biojet fuel from Mexican lignocellulosic biomass, with alcohols as intermediates. The process was modeled following a sequence of pretreatment/hydrolysis/fermentation/purification for the biomass-ethanol process, and dehydration/oligomerization/hydrogenation/distillation for ethanol-biojet process under the concept of distributed configuration. To obtain a cleaner, greener, and cheaper process, the purification zone of ethanol was intensified by employing a vapor side stream distillation column and a dividing wall column. Once designed, the entire process was optimized by employing the stochastic method of differential evolution with a tabu list to minimize the total annual cost and with the Eco-indicator-99 to evaluate the sustainability of the process. The results show that savings of 5.56% and a reduction of 1.72% in Eco-indicator-99 were achieved with a vapor side stream column in comparison with conventional distillation. On the other hand, with a dividing wall column, savings of 5.02% and reductions of 2.92% in Eco-indicator-99 were achieved. This process is capable of meeting a demand greater than 266 million liters of biojet fuel per year. However, the calculated sale price indicates that this biojet fuel still does not compete with conventional jet fuel produced in Mexico. © 2022 Society of Chemical Industry and John Wiley & Sons, Ltd. © 2022 Society of Chemical Industry and John Wiley & Sons, Ltd.

Process Intensification and Increased Safety for the On-Demand Continuous Flow Synthesis of Dithiothreitol, a Crucial Component in Polymerase Chain Reaction Testing Kits

The importance of rapid access to diagnostics tools in the identification of pathogens-including their crucial component, bioreagents-was recently underscored in the COVID-19 pandemic. The currently adopted synthesis of dithiothreitol (DTT) involves four steps in batch with long reaction times and which generates a highly carcinogenic and mutagenic bis-epoxide intermediate. In this work, we have developed an intensified telescoped three-step continuous flow synthesis of DTT involving a base-mediated ring closure epoxidation, a nucleophilic epoxide opening with thioacetic acid, and an acid-mediated deacetylation. One of the key features is that the first two steps are conducted in a telescoped continuous flow fashion, allowing generation and consumption of the hazardous intermediate in situ, suppressing the need for its isolation, and improving the overall safety of the synthesis. The process is completed by an acid-catalyzed deacetylation and a subsequent recrystallization to afford the desired DTT. Flow chemistry allows here to intensify the process by using high temperatures and high pressures while minimizing the number of unit operations and improving the overall safety of the process. Our protocol permits the on-demand production of DTT in case of future outbreaks.

Process Intensification and Increased Safety for the On-Demand Continuous Flow Synthesis of Dithiothreitol, a Crucial Component in Polymerase Chain Reaction Testing Kits

The importance of rapid access to diagnostics tools in the identification of pathogens-including their crucial component, bioreagents-was recently underscored in the COVID-19 pandemic. The currently adopted synthesis of dithiothreitol (DTT) involves four steps in batch with long reaction times and which generates a highly carcinogenic and mutagenic bis-epoxide intermediate. In this work, we have developed an intensified telescoped three-step continuous flow synthesis of DTT involving a base-mediated ring closure epoxidation, a nucleophilic epoxide opening with thioacetic acid, and an acid-mediated deacetylation. One of the key features is that the first two steps are conducted in a telescoped continuous flow fashion, allowing generation and consumption of the hazardous intermediate in situ, suppressing the need for its isolation, and improving the overall safety of the synthesis. The process is completed by an acid-catalyzed deacetylation and a subsequent recrystallization to afford the desired DTT. Flow chemistry allows here to intensify the process by using high temperatures and high pressures while minimizing the number of unit operations and improving the overall safety of the process. Our protocol permits the on-demand production of DTT in case of future outbreaks. © 2023 American Chemical Society.

A continuous flow reactor for the flexible production of different formulations

The increasing need to improve the sustainability of industrial processes requires more flexible and intensified solutions. For this purpose, nowadays lots of efforts are made to switch from batch to continuous processes, the latter being able to ensure the same processing history to all fluid elements, with a consequent better control of the operating conditions and product quality. The present work aims at developing a continuous flow reactor for the production of several fine chemicals, including medical-surgical aids, but also other substances for specific industrial sectors. The plant is basically an inline reactor equipped with various static mixers and side inlets, and it is conceived to ensure on-site production. This is an important feature also in light of the recent COVID-19 pandemic, which asked for flexible and distributed production of chemicals. Numerical simulations based on computational fluid dynamics are employed to study the performance, in terms of pressure drops and degree of mixing, of different static mixers, that is, the Lightnin Inliner Series 50 and Ross low pressure drop (LPD), combining various elements of mixing and injections in different operating conditions in both laminar and turbulent regimes. The results highlighted how numerical simulations may represent a valid tool for supporting the detailed design of such flow reactors by allowing the evaluation of the optimal design solutions.

Feedstock planning and optimization of a sustainable distributed configuration biorefinery for biojet fuel production via ATJ process

In recent years, the production and consumption of fossil jet fuel have increased as a consequence of a rise in the number of passengers and goods transported by air. Despite the low demand caused by the coronavirus 2019 pandemic, an increase in the services offered by the sector is expected again. In an economic context still dependent on scarce oil, this represents a problem. There is also a problem arising from the fuel's environmental impact throughout its life cycle. Given this, a promising solution is the use of biojet fuel as renewable aviation fuel. In a circular economy framework, the use of lignocellulosic biomass in the form of sugar-rich crop residues allows the production of alcohols necessary to obtain biojet fuel. The tools provided by process intensification also make it possible to design a sustainable process with low environmental impact and capable of achieving energy savings. The goal of this work was to design an intensified process to produce biojet fuel from Mexican lignocellulosic biomass, with alcohols as intermediates. The process was modeled following a sequence of pretreatment/hydrolysis/fermentation/purification for the biomass-ethanol process, and dehydration/oligomerization/hydrogenation/distillation for ethanol-biojet process under the concept of distributed configuration. To obtain a cleaner, greener, and cheaper process, the purification zone of ethanol was intensified by employing a vapor side stream distillation column and a dividing wall column. Once designed, the entire process was optimized by employing the stochastic method of differential evolution with a tabu list to minimize the total annual cost and with the Eco-indicator-99 to evaluate the sustainability of the process. The results show that savings of 5.56% and a reduction of 1.72% in Eco-indicator-99 were achieved with a vapor side stream column in comparison with conventional distillation. On the other hand, with a dividing wall column, savings of 5.02% and reductions of 2.92% in Eco-indicator-99 were achieved. This process is capable of meeting a demand greater than 266 million liters of biojet fuel per year. However, the calculated sale price indicates that this biojet fuel still does not compete with conventional jet fuel produced in Mexico. © 2022 Society of Chemical Industry and John Wiley & Sons, Ltd. © 2022 Society of Chemical Industry and John Wiley & Sons, Ltd.

Optimal waste management during the COVID-19 pandemic.

There have been many problems generated by the COVID-19 pandemic. One of them is the worrying increase in the generation of medical waste due to the great risk they represent for health. Therefore, this work proposes a mathematical model for optimal solid waste management, proposing a circular value chain where all types of waste are treated in an intensified industrial park. The model selects the processing technologies and their production capacity. The problem was formulated as a mixed-integer linear programming problem to maximize profits and the waste processed, minimizing environmental impact. The proposed strategy is applied to the case study of the city of New York, where the increase in the generation of medical waste has been very significant. To promote recycling, different tax rates are proposed, depending on the amount of waste sent to the landfill. The results are presented on a Pareto curve showing the trade-off between profits and processed waste. We observed that the taxes promote recycling, even of those wastes that are not very convenient to recycle (from an economic point of view), favoring profits, reducing the environmental impact, and the risk to health inherent to the medical waste.

Modular and Intensified – Reimagining Manufacturing at the Energy-Chemistry Nexus and Beyond

Today's manufacturing is based on ample fossil fuel sources, large and centralized plants, and high waste intensity. Climate change, aging infrastructure, dwindling resources, increasing population, changing geopolitical landscape, and the COVID-19 pandemic have laid bare the frailties of the current global supply chain. While there is still place for centralized production, geographic variation in renewable energy sources and sustainable feedstocks calls for a flexible approach towards smaller-scale and more decentralized production. With the pressing need for decarbonization of power generation and the chemical value chain, flexible manufacturing will play a major role in redefining the energy-chemistry nexus. Intensification and modularization are identified as the key enablers for such a transition. A sample case study based on valorization of hydrogen sulfide extracted from sour gas is presented to demonstrate the potential economic favorability of modular chemical process intensification. Our work shows that a net profit of US$97 million can be achieved over a five-year operational period when compared to a conventional process. A complementary evaluation of green solvents is also provided to further improve the sustainability of the proposed solution.

Continuous manufacturing technologies in upstream pharmaceutical supply chains: Combining engineering and managerial criteria

The COVID-19 pandemic exposed vulnerabilities in upstream pharmaceutical supply chains (PSC). One is that the global supply of active pharmaceutical ingredients (APIs) is overly dependent on few locations and large-scale batch manufacturing. Regulators hope to enable more dependable location decisions and improved processing quality with the adoption of advanced technologies such as process intensification through continuous manufacturing (CM). Conceptual work suggests that the benefits of shifting from batch to CM accrue end-to-end across the PSC. Yet detailed quantitative information about CM is limited at an early stage of evaluation, and too specialised to inform managerial decisions about PSC reconfiguration. Supply chain and engineering criteria are rarely combined in the early-stage evaluation of alternative CM technologies. Extant CM research typically overlooks implications for supply chain managers. To address the current gap, this article evaluates, at an early stage of adoption, alternative CM reactor technologies for the synthesis of APIs in selected therapeutic areas. With evidence from secondary data, relevant technologies and criteria are identified, and their relative importance is evaluated in a semi-quantitative fashion following analytical hierarchy process (AHP) principles, ensuring that findings are intelligible to both engineers and managers. The proposed empirical work enriches previous conceptual frameworks predicated on volume-variety considerations. Specifically, findings suggest that, all things considered, microreactor technologies outperform alternatives. However, PSC managerial considerations introduce nuances in specific therapeutic areas, for example, antivirals where a tension between complex chemistry and the need for flexibility in unit operations may favour batch manufacturing. For analgesics the need to exploit the existing manufacturing base whilst addressing inventory reduction favours technologies that incorporate elements of batch and CM. The proposed analysis is in line with real-world decisions that global medicines manufacturers are increasingly facing, as governments seek to develop local health countermeasures to the COVID-19 pandemic in the absence of detailed information.

Micro-structured copper and nickel metal foams for wastewater disinfection: proof-of-concept and scale-up.

It is necessary to disinfect treated wastewater prior to discharge to reduce exposure risks to humans and the environment. The currently practiced wastewater disinfection technologies are challenged by toxic by-products, chemicals and energy demand, a range of effectiveness limitations, among other concerns. An effective, eco-friendly, and energy-efficient alternative disinfection technique is desirable to modernize and enhance wastewater treatment operations. Copper and nickel micro-structured metal foams, and a conventional copper mesh, were evaluated as disinfecting surfaces for treating secondary-treated wastewater contaminated with coliform bacteria. The micro-structured copper foam was adopted for scale-up study, due to its stable and satisfactory bactericidal performance obtained over a wide range of bacterial concentrations and metal-to-liquid ratios. Three scales of experiments, using two types of reactor designs, were performed using municipal wastewater to determine the optimal scale-up factors: small lab-scale batch reactor, intermediate lab-scale batch reactor, and pilot-scale continuous tubular reactor experiments. The performance was evaluated with the aim of minimizing metal material requirement with respect to bactericidal efficiency and leaching risks at all scales. Copper foam, at or above optimal conditions, consistently inactivated over 95 % of total coliforms, fecal coliforms and E.coli in wastewater at various scales, and leachate copper concentrations were determined to be below Canadian guideline values for outfall. This study successfully implemented the "structure" strategy of process intensification, and opens up the possibility to apply micro-structured copper foam in a range of other water disinfection systems, from pre-treatment to point-of-use, and should thus become a topic of further research.