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 compiles the digital supplementary material associated with the article entitled “Optimizing Steam Flux for Energy Efficiency in Ammonia Recovery during Sodium Carbonate Production”, published in the peer-reviewed proceedings of the 36th European Symposium on Computer Aided Process Engineering (ESCAPE 36). It presents the effects of variations in steam pressure and temperature on the system’s temperature and mass flow rate.

Aspen Plus Equation-Oriented model for Single and Double Stage Absorption Heat Transformer

These are the slides presented at the ESCAPE 35 conference on Monday July 7, 2025, in the talk with the same name. They briefly introduce the concept of exergy with a basic overview, and provide seven easy examples that professors can use in their courses. The topics include heating systems, pinch analysis, energy efficiency, energy integration, steam generation, utilities, heat pumps, organic Rankine cycles, direct air capture of CO2, and CO2 compression and sequestration. See the linked conference paper for more information.

This work explores several examples of how the thermodynamic concept of exergy can be used in the chemical engineering classroom. Examples include using exergy to determine thermodynamic and monetary value of utilities, to identify better heat exchanger network designs, to aid in work-heat integration applications such as heat pumps and organic Rankine cycles, to scope out realistic energy integration cases, and to assess how well chemical potential is being used and managed. The examples are presented in one connected context that makes it easy to see how exergy analyses can be useful across many aspects of chemical and energy industry supply chains.

The reduction and recovery of organic fraction of municipal solid waste is a major challenge for contemporary society. It requires the establishment of regional strategies with minimized environmental impact. This study employs life cycle assessment to evaluate the respective environmental performances of the current French system based on incineration, and those of alternative systems including (i) anaerobic digestion with composting and (ii) composting for biowaste treatment under different energy scenarios. The environmental impacts of Parisian biowaste are calculated by considering incineration technologies in the area, the French energy mix in 2022, the average European energy mix in 2022 and the projected French energy mix for 2030. The results show that the proportion of fossil-based sources in the energy mixes significantly influences the environmental performance of waste management systems. Energy mixes based in high-carbon fossil sources dependency tend to favour incineratio... [more]

Reduction of greenhouse gas emissions is an important environmental element to actively combat the global warming and climate change. In view of reducing the CO2 concentration from the atmosphere, the Direct Air Capture (DAC) options are promising technologies in delivering negative carbon emissions. The integration of renewable-powered DAC systems with the CO2 utilization technologies can deliver both negative carbon emissions as well as reduced energy and economic penalties of overall decarbonized processes. This work evaluates the innovative energy- and cost-efficient potassium - calcium looping cycle as promising direct air capture technology integrated with various CO2 catalytic transformations into basic chemicals / energy carriers (e.g., synthetic natural gas, methanol etc.). The integrated system will be powered by renewable energy (in terms of both heat and electricity requirements). The investigated DAC concept is set to capture 1 Mt/y CO2 with about 75 % carbon capture rate.... [more]

This paper introduces a prototype for constructing an edge AI system utilizing the contemporary Machine Learning Operations (MLOps) concept. By employing microcontrollers such as the Raspberry Pi as hardware, our methodology includes data scrubbing and machine learning model deployment on edge devices. Crucially, the MLOps pipeline is fully developed within the ecoKI platform, a research platform for ML/AI applications. In this study, we thoroughly investigate the performance of our ecoKI platform by comparing it with the established Edge Impulse platform. We deployed the ML model with different weight quantization methods, such as FP32 and INT8, to compare accuracy variations and inference speed between these two platforms and quantization strategies on edge devices. In our experiments, we identified that the average accuracy performance of the ecoKI platform is 3.61% better than the edge impulse. Moreover, real-time AI processing on edge devices enables microcontrollers, even those w... [more]

The dividing wall column (DWC) has significant energy saving potential compared to conventional column sequences. However, to reach these savings in practice, it is essential that the control structures can track the optimal operation point despite inevitable changes in feed properties, performance characteristics and other uncertainties. Otherwise, the energy consumption may rise significantly or, more commonly, the DWC becomes unable to produce pure products even at its maximum reboiler duty. Extremum seeking control (ESC) is a model-free optimisation technique that may mitigate off-optimal operation in this environment. By active perturbation of selected manipulative variables, the algorithm infers gradient properties of the measured cost function and, by that, enables tracking of a moving optimum. Extremum seeking control can be used also in combination with other approaches, e.g. self-optimising control. Applied to the DWC, the presented perturb-and-observe algorithm, which can be... [more]

Fossil fuel reliance in the transportation sector remains a leading contributor to global greenhouse gas emissions, underscoring the urgent need for renewable alternatives like biodiesel. Derived from renewable feedstocks, biodiesel can reduce emissions, enhance energy independence, and support rural economies. However, its production faces challenges such as low energy efficiency, process optimization barriers, and the limited utilization of byproducts like glycerol, which elevate costs and hinder large-scale adoption. This study addresses these challenges by developing an integrated framework for biodiesel production and byproduct valorization, supporting the long-term decarbonization of biofuel production. Three key feedstocks—refined palm oil, rapeseed oil, and soybean oil—are evaluated for biodiesel yield. The single-step transesterification process is enhanced through a two-stage approach, optimizing fatty acid methyl ester conversion under varying methanol and NaOH catalyst spli... [more]

Green hydrogen is widely recognized as a key player in the decarbonization of the energy system. To transport it efficiently, hydrogen must be converted into a carrier, such as liquefied hydrogen or ammonia, to increase its volumetric density. The supply chain of these carriers includes hydrogen conversion into the carrier, overseas transport, and carrier reconversion back to hydrogen. A case study involving hydrogen transportation across the Mediterranean Sea is used to evaluate the carrier efficiency. The processes involved in the supply chain are simulated in Aspen Plus® V11 to determine material and energy balances, and the "net equivalent hydrogen" method is applied to calculate the equivalent amount of hydrogen needed to supply thermal or electric power. The efficiency, defined as the ratio of net hydrogen delivered (after accounting for consumption and boil-off losses) to the initial hydrogen input, is higher for ammonia than for liquefied hydrogen (73% vs 60%, respectively). Th... [more]

With increasing emphasis on energy efficiency, more researchers are focusing on energy-efficient flexible job shop scheduling problems. Mathematical programming is a commonly used optimization method for such scheduling challenges, offering the advantages of achieving global optima and serving as a foundation for other approaches. However, current mathematical programming formulations face several challenges, including insufficient consideration of various forms of energy consumption and low efficiency, particularly in handling large-scale instances, which struggle to converge. In this study, we propose a novel global sequence-based approach with high computational efficiency. In this model, immediate precedence relationships are identified using constraints, enabling the precise determination of idle durations within any idle slots. The proposed formulation achieves a significant reduction in energy consumption by up to 20% relative to other formulations. Furthermore, it successfully... [more]

Green hydrogen will play a key role in the decarbonization of the steel sector via the direct reduction path [1]. To meet the demand side, both a highly efficient numbering-up based scaling strategy for water electrolysis is needed as well as flexible operation strategies that follow the fluctuating electricity load. This paper presents a modularization approach for electrolysis systems that addresses both aspects by combining different electrolysis technologies into one heterogeneous electrolysis system. We present a modular design of such a heterogeneous electrolysis system that can be scaled for large-scale applications. The impact of different degrees of technological and production capacity-related heterogeneity is investigated using system co-simulation to find an optimal solution for the goal-conflict, that the direct reduction of iron for green steel production requires a constant stream of hydrogen while the renewable electricity profile is fluctuating. For this use-case the d... [more]

This work develops process options using a novel protonic membrane reformer (PMR) and liquefaction-based CO2 capture process for low-carbon hydrogen production from natural gas. Several hybrid concepts of the PMR and liquefaction process are suggested based on the strategies to handle the residual gas from the reformer. The process intensification and optimization results indicate that the hybrid system with a water-gas-shift reactor and off-gas recycling guarantees high H2 and CO2 recovery rates for the PMR operating at relatively low H2 recovery. The hybrid concept also has 74% energy conversion efficiency, which is higher than a conventional steam-methane reforming (SMR)-based H2 production with chemical absorption CO2 capture.

Direct Air Capture (DAC) technology has gained significant attention as a promising solution for mitigating CO2 emissions and meeting climate goals. However, the current challenges of high energy demand, capital costs, and scalability present critical challenges to the widespread deployment of DAC systems. Integrating DAC with Heating, Ventilation, and Air Conditioning (HVAC) systems in buildings offers a potential solution by enhancing indoor air quality while capturing CO2, thus lowering energy consumption and capital investment compared to standalone DAC systems. This study evaluates the techno-economic performance of an integrated DAC-HVAC system against a standalone DAC system. This analysis combines thermodynamic estimation of CO2 and H2O loadings and energy requirements with an economic evaluation of capital and operating costs to calculate the levelized cost of CO2 capture (LCOD) for both DAC-HVAC and DAC-standalone. A sensitivity analysis explores the effects of varying climat... [more]

Acrylonitrile is a critical commodity chemical used to produce a variety of industrial polymers, such as carbon fibers, plastics, etc. Currently 90% of the global acrylonitrile production is based on propylene ammoxidation. However, there is no literature reporting the whole process holistically in detail, and which also looks into the energy utilization of the whole process including the reaction heat as well as the energy demands of the downstream separation. This original study provides a rigorous process design of the full process from a holistic viewpoint, covering 7 sections of acrylonitrile production (reaction, acid quenching, absorption-desorption, hydrogen cyanide recovery, acrolein recovery, acrylonitrile-acetonitrile-water separation, acetonitrile recovery sections). In order to further improve the energy efficiency, three energy integration strategies are proposed (1) Energy integrated downstream processing; (2) Systematic heat integration utilizing the heat of reaction; (... [more]

This study focuses on enhancing heat and shaft power integration within existing nitric acid production processes to optimize waste heat recovery and identify opportunities to improve process efficiency. A digital twin of the operational plant is utilized, which features a dual-stage pressure nitric acid production process with a capacity of 50 tons/h of HNO3 (100% equivalent). The authors conducted a simultaneous analysis of the thermal energy potential and the expansion capacity of tail gases to effectively fulfil the primary process's heating, cooling, and power requirements while increasing steam generation through waste heat recovery, all without compromising plant throughput. The proposed process modifications lead to a 23.8% reduction in cooling water usage and a 35.6% decrease in CO2 equivalent emissions while achieving a 13.1% increase in steam generation. These utility savings culminate in a 10.2% enhancement in plant throughput.

This paper evaluates the thermodynamic efficiency of a newly synthesized large-scale pre-combustion CO2 capture process using a novel ionic liquid (IL) 1-octyl-2,3-methylimidazolium thiocyanate [OMMIM][SCN] for blue H2 production. In addition, the potential eco-toxicity of the selected IL was assessed using the ADMETlab 2.0 web tool. The results of these analyses were compared to those of an established IL 1-butyl-2,3-dimethylimidazolium bis(trifluoromethyl sulfonyl)imide [BMMIM][TF2N]. The eco-toxicity assessment confirmed that [OMMIM][SCN] is less environmentally toxic than [BMMIM][TF2N]. Thermodynamic analysis of the novel system shows the COOLER unit accounts for the highest energy demand; however, the [OMMIM][SCN] system demonstrates a 7.45% reduction in energy consumption in the COOLER unit compared to [BMMIM][TF2N]. The system experienced the highest exergy losses (irreversibilities) in the COOLER unit for [BMMIM][TF2N] (12982 kW) and in the flash separator unit for [OMMIM][SCN]... [more]

Simulation plays a crucial role in the design and optimization of gasifiers by providing a detailed understanding of the involved physical processes and complex chemical reactions without the need for extensive trial-and-error experiments. It can also serve as a valuable tool for identifying potential technical issues in experimental devices that operate below expected performance. This study presents a comprehensive simulation of biomass gasification using the open-source software DWSIM. The simulated results were compared with experimental data from a pilot-scale spouted bed reactor, featuring a square-based design with a 20 kWth capacity, using pruning of apple tress as feedstock. Experimental results revealed that the reactor operated effectively at temperatures exceeding 850°C, maintaining stable conditions across a wide range of equivalence ratios. However, the distribution of products—particularly hydrogen (H2)—did not match expected results based on both literature and simulati... [more]

The reduction and recovery of organic fraction of municipal solid waste is a major challenge for contemporary society. It requires the establishment of regional strategies with minimized environ-mental impact. This study employs life cycle assessment to evaluate the respective environmental performances of the current French system based on incineration, and those of alternative systems including (i) anaerobic digestion with composting and (ii) composting for biowaste treatment under different energy scenarios. The environmental impacts of Parisian waste are calculated by consid-ering the French energy mix in 2022, the average European energy mix in 2022 and the projected French energy mix for 2030. The results show that the proportion of fossil-based sources in the energy mixes significantly influences the environmental performance of waste management sys-tems. Systems with high fossil-based sources dependency tend to favour incineration-based pro-cessing systems. This is driven by th... [more]

Contains optimized design data, aspen simulation files for the three chemical heat pumps namely:
Isopropanol–acetone–hydrogen
2-Butanol–methyl ethyl ketone–hydrogen
2-Pentanol–methyl propyl ketone–hydrogen.
Optimization code (written in python) is also provided.

The overarching goal of process design (Figure 1) is to find technologically feasible, operable, economically attractive, safe and sustainable processing pathways and process configurations with specifications for the connectivity and design of unit operations that perform a set of tasks using selected functional materials (e.g., catalysts, solvents, sorbents, etc.) to convert a set of feed-stocks or raw materials into a set of products with desired quality at a scale that satisfies the demand. Process synthesis and integration can further screen, optimize and improve these pathways for given techno-econo-environmental targets or objectives. These objectives may include, but are not limited to, minimizing the overall investment and processing costs, minimizing the energy consumption, minimizing the emissions or wastes, maxim-zing the profit, and enhancing the safety, operability, controllability, flexibility, circularity, and sustainability, among others... (ABSTRACT ABBREVIATED)

As a promising electricity storage system, Liquid Air Energy Storage (LAES) has the main advantage of being geographically unconstrained. LAES has a considerable potential in energy efficiency improvement by utilizing compression heat and integrating with other systems. In this work, the Stirling Engine (SE) is introduced to improve the energy efficiency of the LAES system. Three LAES-SE systems are modelled in Aspen HYSYS and optimized by the Particle Swarm Optimization (PSO) algorithm. The studied systems include (i) the LAES system with 3 compressors and 3 expanders (3C+3E) using an SE to recover the compression heat, (ii) the 3C+3E LAES system with LNG regasification and SE, and (iii) the 3C+3E LAES system with solar energy and SE. The optimization results show that the Round-Trip Efficiencies (RTEs) of the LAES-SE system and the LNG-LAES-SE systems are 68.2% and 73.7%, which are 3.2% and 8.7% points higher than the basic 3C+3E LAES-ORC system with an RTE of 65.0%. For the Solar-LA... [more]

Thermal separation processes, such as distillation, play a pivotal role in the chemical and petrochemical sectors, constituting a substantial portion of the industrial energy consumption. Consequently, owing to their huge application scales, these processes contribute significantly to greenhouse gas (GHG) emissions. Decarbonizing distillation units could mitigate carbon emissions substantially. Heat Pumps (HP), that recycle lower quality heat from the condenser to the reboiler by electric work present a unique opportunity to electrify distillation systems. In this research we try to answer the following question in the context of multi-component distillation – Do HPs actually reduce the effective fuel consumption or just merely shift the fuel demand from chemical industry to the power plant? If they do, what strategies consume minimum energy? To address these inquiries, we construct various simplified surrogate and shortcut models designed to effectively encapsulate the fundamental phy... [more]

A novel process system which integrates an isopropanol-based chemical heat pump with a post-combustion carbon capture unit was proposed, designed, and analyzed. The system uses low-quality waste heat (~80°C) produced through the CO2 adsorption step of a carbon capture process and upgrades that heat to a higher temperature (~150°C) using the chemical heat pump. The chemical heat pump is powered mostly by the waste heat and requires only a small amount of electricity. The higher temperature heat produced can be used in the desorption stage of the CO2 capture process, displacing a portion of the existing fossil energy required. The energy and exergy performance characteristics of the chemical heat pump were computed using the results of a steady state simulation in a systems analysis. Using exergy cost correlations, the profitability of the chemical heat pump concept was estimated. It was found that for this particular configuration, the fossil energy load of desorption could be reduced b... [more]