The objective of the present work is to optimize the simulation of an electrodialysis reactor for the desalination and regeneration of multi-ionic wastewater with high salt contents and conductivities, within the framework in the Sustainable Development Goal 6 (clean water and sanitation) and remarking the Electrodialysis (ED) as a highly energy-efficient and sustainable technology. The mathematical modelling has been carried out by using a semiempirical model that involves an algebraic system of differential equations, including mass and charge balances (taking into account the ions present in the wastewater: Na?, Ca²?, Mg²?, Cl?, SO4²?, and HCO3?), and the total electrodialysis stack voltage considering ohmic drops (in the dilute and concentrate compartments), the potential of membrane in each cell pair, and the electrode potentials. In the simulation process, different theoretical and experimental parameters are necessary such as number of cells, membrane working areas, efficiency,... [more]

This work presents the dynamic optimization of glucose feed in cell cultivation considering the balance between productivity and impurity generation. We first developed a mechanistic model considering cell growth promotion by glucose and cell growth inhibition by osmolarity for a newly developed, high-productivity CHO-MK cell line. For model development, fed-batch cultivation experiments were conducted at a 250 mL scale under three different glucose feeding profiles. Results from a single-objective dynamic optimization, using the glucose feed profile as a design variable, were compared to those from multi-objective problem settings with varying weights assigned to productivity and final impurity concentrations. Simulation results suggested different glucose feed profiles depending on the priority given to the mAb and impurities, where the main difference was in the generated viable cell density profiles. Productivity-focused profiles employed a low-high-intermediate feeding strategy, i... [more]

The decarbonization of pharmaceutical manufacturing is critical for achieving the industry's net-zero targets, and electrochemistry is emerging as a promising green technology that could play a key role in this transition. This work evaluates a continuous-flow electrochemical route for ibuprofen synthesis through electrochemical carboxylation of 1-chloro-(4-isobutylphenyl) ethane as a low-carbon alternative that can be directly coupled with renewable electricity. Experimental studies have demonstrated the selective formation of ibuprofen using a silver cathode in the ionic liquid N-methyl-N-propylpiperidinium bis(trifluoromethanesulfonyl)imide (PP13 TFSI). While the reaction mechanism is based on laboratory-scale, batch experiments, this study develops a conceptual design and scale-up methodology for the continuous route to provide an evaluation of the industrial feasibility of this electrochemical pathway through a rigorous plant-wide simulation in AVEVA® Process Simulation. Global se... [more]

Recombinant protein production in Escherichia coli is a widely used system in industry for biopharmaceuticals, enzymes or other proteins. For protein expression, lactose poses as a more favorable and cost-effective induction agent over the common IPTG trigger. It imposes less stress on the cells and is fully metabolizable by the strain used. Therefore, lactose serves as an additional substrate source and adds a degree of freedom through tunable induction levels. To harness this opportunity, a physiological bioprocess model was created, describing the growth and production dynamics of this 2-feed system. Green fluorescent protein is expressed as a model protein in a fed-batch process using glucose as the main substrate and lactose as the digestible inducer. A suitable production kinetic is chosen by fitting a number of models to a collected dataset. The resulting model is used to highlight opportunities for improved process design and control of a 2-stage fed-batch process. It emphasize... [more]

Mathematical models are increasingly used in pharmaceutical process development within quality-by-design (QbD) frameworks to reduce experimental effort and enable rational process design. However, model validation is still often based on deterministic performance indicators, which do not explicitly account for experimental variability, measurement noise, and model uncertainty. This work proposes an uncertainty-aware framework for model validation in pharmaceutical processes that quantifies predictive reliability in probabilistic terms, consistent with regulatory concepts. The framework explicitly integrates uncertainty in operating conditions, measurements, and model parameters, and evaluates model performance based on the probability that prediction satisfy predefined acceptance criteria rather than on single-point accuracy indicators. An in-silico case study of crystallization was performed to demonstrate the approach, where synthetic experimental data with controlled uncertainty wer... [more]

CO2-to-methanol process is an attractive option to simultaneously reducing the anthropogenic CO2 while producing value-added chemicals. In this work, two distinct CO2-to-methanol process routes specifically, single step and dual step are evaluated based on their economic and environmental performance. First, a multiobjective optimization (MOO) framework is formulated to develop the optimal process configurations. Three conflicting objectives including methanol production rate, total annual cost (TAC) and carbon intensity of methanol are considered. For this MOO, the elitist non-dominated sorting genetic algorithm (NSGA-II) is employed to get the Pareto front. From the Pareto front, a balanced compromise solution is identified by the technique for order of preference by similarity to ideal solution (TOPSIS) with entropy information as weighting criteria. Then, the comparative performance analysis is conducted across the Pareto front. At the TOPSIS-selected configuration, the single step... [more]

The aviation sector is difficult to decarbonize due to limits on aircraft electrification, making sustainable aviation fuel (SAF) a critical near-term solution. This study integrates Aspen-based process modeling with game-theoretic optimization to design a multi-agent SAF production network comprising coal gasification and CO2-assisted natural gas reforming for syngas production, and Fischer-Tropsch (FT) synthesis for SAF production. Techno-economic parameters from Aspen simulations inform an agent-based model in which agents maximize their net present value subject to capacity and demand constraints. Three decision-making frameworks are compared: (i) social welfare optimization, (ii) cooperative bargaining - symmetric (equal bargaining power) and asymmetric (bargaining power weighted by agents' competitiveness outside cooperation), and (iii) competitive equilibria modeled as generalized Nash equilibrium. The results show that social welfare maximization excludes coal and yields the hi... [more]

Heavy-duty road transport remains a challenging sector to decarbonize, as full electrification of long-distance trucking is currently constrained by limitations in energy density and charging infrastructure. Alternative fuels such as hydrogen, biodiesel, and e-fuels are thus gaining increasing attention. In parallel, the cement industry is a major source of unavoidable, process-related CO2 emissions, offering an opportunity to use captured industrial CO2 as a feedstock for e-fuel production. This study evaluates the production of e-methanol and Fischer-Tropsch (FT) diesel from captured CO2 at an Austrian cement plant as a base case. Several system configurations are analyzed, including different electricity supply options across Europe and the use of biogenic versus fossil CO2. An integrated framework combining process simulation, techno-economic analysis, and life-cycle assessment is applied to compare both fuel pathways. Results show that the climate impact of e-fuels is highly depen... [more]

Refineries are major sources of direct CO2 emissions, primarily from steam generation, fluid catalytic cracking, and hydrogen production. This study develops a superstructure optimization framework to evaluate the economic and environmental viability of retrofitting existing refineries with small modular nuclear reactors (SMRs) for cogeneration of heat and electricity. A multi-period mixed-integer quadratically constrained program is formulated, simultaneously minimizing the present cost of retrofitting and CO2 emissions over the time horizon. This problem is solved to generate a Pareto frontier via the e-constraint method. Two cases are analyzed for a medium-scale refinery, considering 1) inflexible operation under average annual electricity prices and 2) flexible operation under hourly prices with the possibility of installation of storage devices. Compared to a benchmark without SMRs in the superstructure, allowing their installation leads to reduced costs at lower or comparable emi... [more]

Direct Air Capture (DAC) is a negative emissions technology whose performance is inherently linked to ambient conditions, which directly affect its primary feed stream (air). A common simplification in DAC model simulations is the use of fixed weather conditions, which can bias the predicted performance under weather variability. In response, this study quantifies the impact of local meteorological variability and temporal weather aggregation on the performance of DAC units. Building on a previously developed and validated 1D mechanistic model of a fixed-bed Steam-assisted Temperature Vacuum Swing Adsorption (S-TVSA) DAC process, we simulate its operation using weather data from the Met Office station at Buchan (UK), near the Saint Fergus terminal - a strategic hub for Carbon Capture and Storage (CCS) activities in Scotland. A two-branch methodological framework is developed combining optimization and forward simulations. Operating conditions are optimized using a multi-objective genet... [more]

Flexible, electrified systems for chemical and energy production are promising alternatives to traditional, hydrocarbon-based processes. Flexible systems have the potential to reduce costs and emissions, but the interconnection between design and operation makes these systems challenging to implement. We use an operation-informed design framework to model a flexible, electrified ammonia synthesis system. We examine the levelized cost and carbon intensity of ammonia in response to different grid emissions (0-420 kg/MWh). We find levelized costs from 700-1200 $/ton-NH3 and observe non-monotonicity in carbon-intensity with respect to grid emissions. We rationalize this trend as a design transition from large, grid-reliant systems to smaller, flexible designs that are grid independent. We then study how synergies in demand and unit-operation flexibility can lower both the price and carbon-intensity of ammonia production. We find that for seasonal, or yearly demand (rather than hourly), a f... [more]

The objective of this paper is to present a single equation format for quantifying the net carbon balance (NCB) in the evaluation of CO2 capture technologies, and to discuss the benefits of this approach. The equation must take into account indirect emissions, especially the contributions from utility generation systems (heating, cooling and electricity), making use of efficiency values and emission factors. The idea is to synthesize, in a single expression, the quantification of the environmental footprint of a technology, in a practical way so that it could be used as an efficient metric in technical evaluation studies, or as objective function/constraint in optimization problems. It also facilitates demonstrating the relationship between capture efficiency and environmental performance, as well as the contribution of each term to total emissions, and to compare different technologies in terms of time, location and available energy sources. To illustrate the application of the propos... [more]

Green hydrogen constitutes a strategic energy vector for achieving the Sustainable Development Goals (SDGs 7, 9, 12, and 13) due to its high energy density, flexibility for renewable energy storage, and direct emission-free operation. However, its production critically depends on the supply of high-purity water, which is unsustainable in the context of a projected 40% global water deficit by 2030. Given that more than 97% of available water is saline, integrating desalination processes with electrolysis constitutes an essential strategy for transitioning toward circular economy models in water resource management. This work presents the conceptual design, detailed modeling, and optimization of an integrated process for the sustainable production of green hydrogen from saline water. The system couples a desalination technology (Solar Distillation) with two electrolysis technologies (AEL and SOEC), modeled through physicochemical, electrochemical, and thermodynamic principles. The object... [more]

The utilization of low-quality vegetable oils as raw materials helps to reduce the production costs of biodiesel. Waste cooking oils are examples of this type of raw material, having a high content of free fatty acids. While biodiesel is a sustainable alternative to fossil fuels, conventional production methods face challenges due to low reaction rates and high energy demands. This study investigates pathways for biodiesel production from waste cooking oil using process intensification technologies in combination with biowaste-derived heterogeneous catalyst. Conventional and intensified (reactive distillation-based) processes are compared using Aspen Plus simulations as an analysis tool, focusing on the production of biodiesel from waste cooking oil (WCO) using CaO as a catalyst. According to the results, the conventional method at 60°C and 6:1 methanol-oil ratio achieves 95% conversion but suffers from high methanol use and long reaction times (65 min). The intensified process at 65-7... [more]

Conventional urea production is a centralized and fossilintensive process associated with significant greenhousegas (GHG) emissions and limited flexibility for deep decarbonization. As an alternative, the Integrated COnversion of NItrate and Carbonate steams (ICONIC) project is developing innovative electrochemical urea (eurea), via the co-electroreduction of nitrogen and carbon sources using renewable power. While recent research advances in electrocatalysis have demonstrated promising Faradaic efficiencies (FE) toward urea, the design of electrochemical systems involves inherent tradeoffs between key performance indicators (KPIs) such as current density, cell voltage, and FE. Crucially, the implications of electrolyzerlevel performance on plantlevel economics and environmental impacts remain poorly understood. To address this gap, we integrate process modelling with technoeconomic and lifecycle assessment (TEA-LCA) to evaluate the trade-offs of KPIs from a process systems per... [more]

Plastic waste represents an abundant and underutilized resource that can be converted into valuable products through microwave-assisted pyrolysis. In this research, a novel microwave-assisted processing plant that converts mixed plastic waste to olefins and aromatics is developed and simulated on Aspen Plus (v.14) guided by laboratory-scale experimental data. The experimental results show that at a bulk temperature of 400°C and ambient pressure, approximately 95% of a solid waste plastic feed comprised of equal portions of polypropylene and polyethylene is converted to gases, with nearly two-thirds of the resulting effluent gas composed of olefins. Simulation results show that 2889.1 kg/h propylene, 2088.0 kg/h ethylene and 96.3 kg/h aromatics (benzene and toluene) are produced as main products from 8000 kg/h of mixed plastic feed. High-purity propane and ethane streams were also recovered and sold as byproducts. A technoeconomic analysis is subsequently conducted, revealing that the p... [more]

The attached table shows the raw experimental data used for Figure 2 in the conference paper.

Digital supplementary information for the ESCAPE36 conference paper titled: High Performance HPs Using Tailored Refrigerants

Supplementary Material for Estimation of Thermodynamic Properties for Cellulosic Biomass-Derived Compounds: Application to Heat and Work Balances in Process Simulation that will be submitted to Escape36.

This document contains digital supplementary material for the article “An Extended Superstructure Formulation for Non-Isobaric Flowsheet Synthesis”, submitted to the peer-reviewed proceedings of the 36th European Symposium on Computer-Aided Process Engineering (ESCAPE 2026).

Supplementary material for: Generative AI for the optimal design of seawater desalination processes (ESCAPE 36, Sheffield, June 2026)

Supplemental information for the article "Multi-Scale Design for Clean Energy Systems: Industrial Electrification and Flexible Operation of Ammonia Synthesis", which has been submitted to 36th European Symposium on Computer Aided Process Engineering. The document includes parametric data and model information.

This is supplementary material for the paper "Generative AI in Process Design Instruction: A Survey of Students and Faculty" in Systems and Control Transactions. The supplementary material contains reference information for the paper. Specifically, it contains the survey questions used in the study, the raw data results of that survey, and a ChatGPT transcript of a session in which ChatGPT was used to synthesize a flowsheet of an ammonia synthesis process and perform an analysis of the conceptual design.

Nowadays, it is crucial to change daily habits to live in a more sustainable world. From an industrial point of view, the capture of CO2 is becoming more and more important in the chemical industry to reduce greenhouse gas emissions and its reuse can be an alternative to fossil resources. Another major challenge for future engineers is the significant increase in the use of renewable energy sources. In this perspective, a process allowing the synthesis of three different olefins from CO2 captured in industrial flue gases and using only wind energy is established. This process is separated into three major sections: water electrolysis, carbon dioxide reduction to produce methanol and methanol-to-olefins synthesis. The targeted production capacity is of 450 000 tonnes per year of olefins, which are considered to be ethylene, propylene and butylene. This process, which involves a complete flowsheet modelling is implemented with the Aspen Plus software. A heat integration is performed to i... [more]

While process simulations often are either very rigid and accurate or very flexible and unprecise, informed decision making can only be maintained by establishing a detailed process model as early as possible within the project lifecycle while keeping relevant aspects of the process flexible enough. In this work, we present the development of a framework based on a dynamic interface between AspenPlus® process simulations and Python, enabling enhanced flexibility and automation for process modeling and optimization. This integration leverages the powerful simulation capabilities of AspenPlus® with the versatility of Py-thon for data analysis and optimization, delivering significant improvements in workflow efficiency and process control. By utilizing the dynamic simulation data exchange with Python, extensive parameter studies can be conducted.
In this provided dataset, the necessary input data, as well as the output files for each parameter run are provided. Furthermore, a .runtime an... [more]