To address the effect of a ship’s rolling on the fluidization quality of fluidized beds, in this study, a simulation of a rolling fluidized bed with longitudinal internal members added (R-FBLIM) was carried out and compared with that of a rolling fluidized bed without internal members added (R-FBWIM). The transient motion, as well as the behavioral characteristics of the bubbles within the R-FBLIM, was analyzed; the variation patterns of the number of bubbles, as well as the equivalent diameter of the bubbles, were compared for different apparent gas velocities, oscillation periods, and amplitudes; and the mechanism of the action of the longitudinal internal members was investigated. The results show that the structural design of the longitudinal internal members can effectively improve the gas−solid fluidization quality of the rolling fluidized bed. The horizontal support plate and the cap hole structure can effectively break the air bubbles, the cap hole structure promotes the radial... [more]

We present the implementation of combined junior course projects encompassing three core courses: reaction engineering, separations, and process simulation and design. The combined project aims to enhance the vertical integration of process design learning through all levels of the curriculum. We design the projects to utilize novel modular process technologies (e.g., membrane separation) and to emphasize new process design goals (e.g., sustainability, decarbonization). Two example projects, respectively on green methanol synthesis and ethylene oxide production, are showcased for project implementation. Feedback from junior and senior students is also presented to motivate the development of such joint project in CHE curriculum. We will also discuss the challenges we hope to address to maximize student learning from this unique project.

Critical minerals are essential to the future of clean energy, especially energy storage, electric vehicles, and advanced electronics. In this paper, we argue that process systems engineering (PSE) paradigms provide essential frameworks for enhancing the sustainability and efficiency of critical mineral processing pathways. As a concrete example, we review challenges and opportunities across material-to-infrastructure scales for process intensification (PI) with membranes. Within critical mineral processing, there is a need to reduce environmental impact, especially concerning chemical reagent usage. Feed concentrations and product demand variability require flexible, intensified processes. Further, unique feedstocks require unique processes (i.e., no one-size-fits-all recycling or refining system exists). Membrane materials span a vast design space that allows significant optimization. Therefore, there is a need to rapidly identify the best opportunities for membrane implementation, t... [more]

Machine learning (ML) has become a powerful tool to analyze complex relationships between multiple variables and to unravel valuable information from big datasets. However, an open research question lies in how ML can accelerate the design and optimization of processes in the early experimental development stages with limited data. In this work, we investigate the ML-aided process design of a microwave reactor for ammonia production with exceedingly little experimental data. We propose an integrated approach of synthetic minority oversampling technique (SMOTE) regression combined with neural networks to quantitatively design and optimize the microwave reactor. To address the limited data challenge, SMOTE is applied to generate synthetic data based on experimental data at different reaction conditions. Neural network has been demonstrated to effectively capture the nonlinear relationships between input features and target outputs. The softplus activation function is used for a smoother... [more]

We present a string representation for hybrid extraction and distillation using symbols representing phenomena building blocks. Unlike the conventional equipment-based string representation, the proposed representation captures the design details of liquid-liquid extraction and distillation. We generate a set of samples through the procedure of input parameter sampling and superstructure optimization that minimizes separation cost. We convert these generated samples into a set of string representations based on pre-defined rules. We use these string representations as descriptors and connect them with conditional variational encoder. The trained conditional variational encoder shows good prediction accuracy. We further use the trained conditional variational encoder to screen designs of hybrid extraction and distillation with desired cost investment.

Solvent-based carbon capture processes typically suffer from the temperature rise of the solvent due to the heat of absorption of CO2. This increased temperature is not thermodynamically favorable and results in a significant reduction in performance in the absorber column. As opposed to interstage coolers, which only remove, cool, and return the solvent at discrete locations in the column, internal coolers that are integrated with the packing can cool the process inline, which can result in improved efficiency. This work presents the modeling of these internal coolers within an existing generic, equation-oriented absorber column model that can cool the process while allowing for simultaneous mass transfer. Optimization of this model is also performed, which is capable of optimally choosing the best locations to place these devices, such that heat removal and mass transfer area are balanced. Results of the optimization have shown that optimally placed cooling elements result in a signi... [more]

Although global efforts for CO2 capture are underway, large-scale CO2 capture projects still face economic risks and technical challenges. The Rotating Packed Bed (RPB) provides an alternative solution by mitigating location constraints and enabling a gradual increase in the scale of CO2 capture through compact modular sizes. However, the main challenge in RPB-based CO2 capture processes lies in the limited experience with implementing industrial-scale RPB processes. The intricate relationship between RPB unit design, operating conditions, and process performance further complicates the process-level analysis for scale-up. To address these challenges, we propose an optimization-based process design for RPB-based CO2 capture. Leveraging rigorous process modeling and simulation, we aim to make simultaneous decisions on RPB unit design and operating conditions. Ultimately, our goal is to develop a cost-effective and optimal RPB-based CO2 capture process, supported by comprehensive cost ev... [more]

Phthalates are the most widely used plasticizers in the polymers industry; however, their toxicity and environmental impacts have led to their ban in various applications. This has driven the search for more sustainable alternatives, including biobased citrate esters, especially tributyl citrate (TBC) and its acetylated form. TBC is typically produced by refined citric acid (CA) esterification with 1-butanol (BuOH). However, the high energy and materials-intensive downstream purification of fermentation-derived CA involves high production costs, thus limiting the widespread adoption of TBC as a plasticizer. This work presents an innovative approach for TBC production using calcium citrate as feedstock instead of pure CA. The process involves a simultaneous acidification-esterification stage and further hydration of calcium sulfate, thus reducing costs by avoiding multiple CA refining steps. The approach proceeds via a solid-solid-liquid reaction of calcium citrate with sulfuric acid in... [more]

Distillation is significantly influenced by energy costs, prompting a need to explore effective strategies for reducing energy consumption. Among these, heat integration is a key approach, but evaluating its efficiency is paramount. Therefore, this study presents exergy as an energy quality indicator, analyzing irreversibility and efficiencies in tetrahydrofuran/water and acetone/chloroform distillations. Both systems have equimolar feed streams, yielding products with 99.99 mol% purity. The simulations are performed using Aspen Plus™, enabling evaluation at the column level, as a standalone process, or from a lean perspective that considers integration opportunities with other plants. The results show that, despite anticipated energy savings from heat integration, economic viability depends on pressure sensitivity. The results demonstrate that heat-integrated extractive distillation for acetone/chloroform raises utility energy consumption. Exergy calculations comparing standalone and... [more]

Modern production processes for biopharmaceuticals often work with very high cell densities. Moreover, there is a trend towards moving from fed-batch to continuous perfusion processes; a development that is influencing the requirements for bioreactor design and process control. In this study, the transfer of fed-batch and perfusion experiments between different cylindrical stirred lab-scale bioreactors and Thermo Scientific’sTM (Waltham, MA, USA) cubical HyPerformaTM DynaDriveTM Single-Use Bioreactor was investigated. Different scaling parameters were used, which were selected based on the requirements of the respective processes. Peak cell densities of up to 49 × 106 cells mL−1 and antibody titers of up to 5.2 g L−1 were achieved in 15- to 16-day fed-batch experiments. In 50-day perfusion cultivations, a viable cell volume of >100 mm3 mL−1 was maintained and more than 1 g L−1 d−1 of antibodies were harvested. The perfusion processes were automated with both cell bleed control and gluc... [more]

Onshore gas-to-wire is considered for 6.5 MMSm3/d of natural gas, with 44% mol carbon dioxide coming from offshore deep-water oil and gas fields. Base-case GTW-CONV is a conventional natural gas combined cycle, with a single-pressure Rankine cycle and 100% carbon dioxide emissions. The second variant, GTW-CCS, results from GTW-CONV with the addition of post-combustion aqueous monoethanolamine carbon capture, coupled to carbon dioxide dispatch to enhance oil recovery. Despite investment and power penalties, GTW-CCS generates both environmental and economic benefits due to carbon dioxide’s monetization for enhanced oil production. The third variant, GTW-CCS-EGR, adds two intensification layers over GTW-CCS, as follows: exhaust gas recycle and a triple-pressure Rankine cycle. Exhaust gas recycle is a beneficial intensification for carbon capture, bringing a 60% flue gas reduction (reduces column’s diameters) and a more than 100% increase in flue gas carbon dioxide content (increases drivi... [more]

Alpha-1 antitrypsin deficiency (AATD) is a genetic disorder characterized by the insufficient production of the AAT protein. Due to availability limitations, not all AATD patients receive protein therapy treatment. In this study, the technoeconomic analysis of different processes (conventional and intensified) producing 200 kg/year of PEGylated recombinant AAT (PEG-AAT) using a Chinese hamster ovary cell line was investigated. All bioprocesses consist of upstream, downstream, and PEGylation sections. A base-case model (process A) of the conventional fed-batch production bioreactor was developed using SuperPro Designer software (Version 13) to evaluate the economic feasibility of the process. The cost of goods (COG) was estimated to be approximately USD 387.6/g. Furthermore, an intensified process (B) was modeled and evaluated to reduce the COG. Process intensification was implemented in the process (N-1 perfusion bioreactor). The specific operating COG for process B was found to be 10%... [more]

This is the supplementary material for the Foundations of Computer Aided Process Design (FOCAPD 2024) Conference Proceedings: Novel Cost-Efficient Tributyl Citrate Production Process presented in the Systems and Control Transactions series

Reductive amination is a powerful tool in sustainable organic synthesis that allows chemists to access a wide range of valuable amine products using renewable feedstocks and mild reaction conditions, with minimal waste generation. Practical applications can be found in various fields, including pharmaceuticals, contributing to greener and more sustainable chemical processes. In this work, we present a heterogeneous (Rh and Pt) catalyzed protocol for the fast and efficient synthesis of ractopamine hydrochloride (β-adrenergic drug) under microwave-assisted reductive amination protocol starting from raspberry ketone and octopamine. Microwave (MW) successfully accelerated the hydrogenation reaction and reduced the reaction time from 13 h to only 3 h under mild conditions (50 °C at 10 bar). The best catalysts were Pt/C and Rh/C, which led to high conversion and selectivity towards ractopamine:HCl. Different solvents and ketone substrates were also experimented. Acetophenone, cyclohexanone,... [more]

Nitrous oxide (N2O) is considered the primary source of NOx in the atmosphere, and among several abatement processes, catalytic decomposition is the most promising. The thermal energy necessary for this reaction is generally provided from the external side of the reactor by burning fossil fuels. In the present work, in order to overcome the limits related to greenhouse gas emissions, high heat transfer resistance, and energy losses, a microwave-assisted N2O decomposition was studied, taking advantages of the microwave’s (MW) properties of assuring direct and selective heating. To this end, two microwave-susceptible silicon carbide (SiC) monoliths were layered with different nickel−cobalt−aluminum mixed oxides. Based on the results of several characterization analyses (SEM/EDX, BET, ultrasound washcoat adherence tests, Hg penetration technique, and TPR), the sample showing the most suitable characteristics for this process was reproduced in the appropriate size to perform specific MW-as... [more]

A process for obtaining ethyl levulinate through the direct esterification of levulinic acid and ethanol using AlCl3·6H2O as a catalyst was investigated. AlCl3·6H2O was very active in promoting the reaction and, the correspondent kinetic and thermodynamic data were determined. The reaction followed a homogeneous second-order reversible reaction model: in the temperature range of 318−348 K, Ea was 56.3 kJ·K−1·mol−1, whereas Keq was in the field 2.37−3.31. The activity of AlCl3·6H2O was comparable to that of conventional mineral acids. Besides, AlCl3·6H2O also induced a separation of phases in which ethyl levulinate resulted mainly (>98 wt%) dissolved into the organic upper layer, well separated by most of the co-formed water, which decanted in the bottom. The catalyst resulted wholly dissolved into the aqueous phase (>95 wt%), allowing at the end of a reaction cycle, complete recovery, and possible reuse for several runs. With the increase of the AlCl3·6H2O content (from 1 to 5 mol%), t... [more]

This research presents 3D steady-state simulations of a skim milk spray drying process in a counter-current configuration dryer. A two-phase flow involving gas and discrete phase is modeled using the Eulerian−Lagrangian model with two-way coupling between phases. The drying kinetics of skim milk is incorporated using the Reaction Engineering Approach. The model predictions are found to be in accordance with the experimental temperature measurements with a maximum average error of 5%. The validated computational model is employed further to study the effects of nozzle position, initial spray Sauter Mean Diameter (SMD), air inlet temperature, and feed rate on the temperature and moisture profiles, particle impact positions, drying histories, and product recovery at the outlet. The location of the nozzle upwards (≈23 cm) resulted in maximum product recovery and increased the mean particle residence time at the outlet. A similar trend was observed for the highest feed rate of 26 kg/h owing... [more]

The process and energy intensifications for the synthesis of glycerol carbonate (GC) from glycerol and dimethyl carbonate (DMC) using an eggshell-derived CaO heterogeneous catalyst were investigated. The transesterification reaction between glycerol and DMC was typically limited by mass transfer because of the immiscible nature of the reactants. By varying the stirring speed, it was observed that the mass transfer limitation could be neglected at 800 rpm. The presence of the CaO solid catalyst made the mass transport-limited reaction process more prominent. Mass transfer intensification using a simple kitchen countertop blender as an alternative to overcome the external mass transfer limitation of a typical magnetic stirrer was demonstrated. A lower amount of the catalyst and a shorter reaction time were required to achieve 93% glycerol conversion or 91% GC yield, and the turnover frequency (TOF) increased almost 5 times from 1.5 to 7.2 min−1 when using a conventional magnetic stirrer... [more]

Process intensification of catalytic fixed-bed reactors is of vital interest and can be conducted on different length scales, ranging from the molecular scale to the pellet scale to the plant scale. Particle-resolved computational fluid dynamics (CFD) is used to characterize different reactor designs regarding optimized heat transport characteristics on the pellet scale. Packings of cylinders, Raschig rings, four-hole cylinders, and spheres were investigated regarding their impact on bed morphology, fluid dynamics, and heat transport, whereby for the latter particle shape, the influence of macroscopic wall structures on the radial heat transport was also studied. Key performance indicators such as the global heat transfer coefficient and the specific pressure drop were evaluated to compare the thermal performance of the different designs. For plant-scale intensification, effective transport parameters that are needed for simplified pseudo-homogeneous two-dimensional plug flow models we... [more]

There is a groundswell of interest in applying phototrophic microorganisms, specifically microalgae and cyanobacteria, for biotechnology and ecosystem service applications. However, there are inherent challenges associated with conventional routes to their deployment (using ponds, raceways and photobioreactors) which are synonymous with suspension cultivation techniques. Cultivation as biofilms partly ameliorates these issues; however, based on the principles of process intensification, by taking a step beyond biofilms and exploiting nature inspired artificial cell immobilisation, new opportunities become available, particularly for applications requiring extensive deployment periods (e.g., carbon capture and wastewater bioremediation). We explore the rationale for, and approaches to immobilised cultivation, in particular the application of latex-based polymer immobilisation as living biocomposites. We discuss how biocomposites can be optimised at the design stage based on mass transfe... [more]

Ammonia has been intensively studied as a clean, sustainable fuel source and an efficient energy storage medium due to its effectiveness as a hydrogen carrier molecule. However, the currently used Haber−Bosch process requires a large fossil fuel input, high temperatures and pressures, as well as a significant capital investment. These constraints prevent decentralized and small-scale ammonia production at the level of small farms and local communities. Non-thermal plasma (NTP) can promote ammonia synthesis in operating conditions in which, in a conventional process, a catalyst is generally not active. In this study, the production of NTP-assisted catalytic ammonia at milder temperatures and ambient pressure was investigated. Four different structured catalysts were prepared and tested using an experimental plant based on a dielectric barrier discharge (DBD) reactor. The effect of the gas hourly space velocity (GHSV) was investigated, as well as the effect of the N2/H2 ratio on catalyst... [more]

In this paper, an intensified spray-drying process in a novel Radial Multizone Dryer (RMD) is analyzed by means of CFD. A three-dimensional Eulerian−Lagrangian multiphase model is applied to investigate the effect of solids outlet location, relative hot/cold airflow ratio, and droplet size on heat and mass transfer characteristics, G-acceleration, residence time, and separation efficiency of the product. The results indicate that the temperature pattern in the dryer is dependent on the solids outlet location. A stable, symmetric spray behavior with maximum evaporation in the hot zone is observed when the solids outlet is placed at the periphery of the vortex chamber. The maximum product separation efficiency (85 wt %) is obtained by applying high G-acceleration (at relative hot/cold ratio of 0.75) and narrow droplet size distribution (45−70 µm). The separation of different sized particles with distinct drying times is also observed. Smaller particles (<32 µm) leave the reactor via t... [more]

Furfural is only derived from lignocellulosic biomass and is an important chemical used in the plastics, agrochemical, and pharmaceutical industries. The existing industrial furfural production process, involving reaction and purification steps, suffers from a low yield and intensive energy use. Hence, major improvements are needed to sustainably upgrade the furfural production process. In this study, the conventional furfural process based on a continuous stirred tank reactor and distillation columns was designed and optimized from an actual aqueous xylose solution via a biomass pretreatment step. Subsequently, a reactive distillation (RD) and extraction/distillation (ED) configuration was proposed for the reaction and purification steps, respectively, to improve the process efficiency. RD can remove furfural instantly from the reactive liquid phase and can separate heavy components from the raw furfural stream, while the ED configuration with toluene and butyl chloride used as extrac... [more]

Seawater flue gas desulfurization (SWFGD) is considered to be a viable solution for coastal and naval applications; however, this process has several drawbacks, including its corrosive absorbent; low vapor loading capacity since the solubility of sulfur oxides (SOx) in seawater is lower than that of limestone used in conventional methods; high seawater flowrate; and large equipment size. This has prompted process industries to search for possible advanced and intensified configurations to enhance the performance of SWFGD processes to attain a higher vapor loading capacity, lower seawater flowrate, and smaller equipment size. This paper presents an overview of new developments as well as advanced and intensified configurations of SWFGD processes via process modifications such as modification and optimization of operating conditions, improvement of spray and vapor distributors, adding internal columns, using square or rectangular shape, using a pre-scrubber, multiple scrubber feed; proce... [more]

The development of a bio-based economy has its foundations in the development of efficient processes to optimize biomass potential. In this context there are a multitude of molecules that can be either synthetized or recovered from biomass, among those the so-called 12 building-blocks reported by the US Department of Energy. Even if their identification and importance is clearly defined, research efforts concerning the purification or separation of these platform molecules are limited. To fill this gap, different configurations for the purification of levulinic acid recovered from lignocellulosic biomass are examined and compared in this work. In particular, hybrid configurations obtained by the combination of liquid-liquid extraction and distillation have been considered. It was demonstrated how a deep understanding of the subspace including all extraction-assisted simple column distillation configurations represents a fundamental step in the synthesis of different process alternative... [more]