Despite the potential of electrification in transportation, diesel will remain one of the main fuels for decades. The replacement of diesel with biodiesel is one of the solutions to decrease the net emissions of diesel engines. However, biodiesel has limited performance in cold weather and requires fuel additives. In this context, choosing additives from non-edible, inexpensive, renewable sources is important. Ethyl levulinate, an ester derived from levulinic acid that can be produced from sugarcane, is a promising option because it improves the cold-flow properties of fuels and reduces soot emissions. In this work, a reactive distillation column was designed to produce ethyl levulinate. Because of the volatility order of the components involved in this reaction, levulinic acid was chosen as the excess reactant. Production cost was calculated based on ethanol price, capital cost, and operating expenses for several scenarios. The results showed that the optimized reactive distillation c... [more]

This work aims to develop an energy storage system that allows fluctuating energy inputs (i.e. from process sections driven by renewable sources) to power two process units that are operated continuously at different temperatures. The system consists of two vessels storing diathermal mediums: one for the hotter- and the other for the colder-energy fluxes. The investigated solutions include sensible-heat-, latent-heat-, and thermochemical-TES (thermal energy storage). Organic Rankine cycles (ORCs) with lithium-ion batteries and thermoelectric generators were also assessed. Indeed, all these technologies allow the exploitation of low-temperature thermal energy to supply the high-temperature unit during periods of energy scarcity. Both vessels aim for total self-sufficiency; however, the option to rely on external utilities has been included to meet the energy demand of both units when sufficient process-side power is unavailable. Two energy profiles were investigated to assess the propos... [more]

Biomass gasification is a promising technology for sustainable energy production. To date, extensive research has been conducted on biomass gasification, particularly focusing on the reaction models of the process. However, existing models are too complex to apply to the control system or to optimize the process operating conditions effectively, limiting their practical use for industrial applications. To address this, a simple reaction model for biomass gasification was developed and validated. A steady state simulation of the biomass gasification process is conducted to analyze gasifier behavior and provide insights into reaction dynamic. The findings in this study align well with existing literature, confirming the reliability of the approach. This simulation serves as a foundation for further study in process control and optimization. Future work will include experimental validation to enhance model accuracy and applicability.

As greenhouse gas emissions continue to increase worldwide, the growing energy demand must be met using low-carbon technologies. Renewable energy and carbon capture and storage are the two important technologies that can mitigate CO2 emissions. The two technologies have been primarily developed independently. However, their hybridization can offer complementary benefits and lower the costs of greenhouse gas abatement. Accordingly, in this article, we develop a novel carbon-neutral process that combines concentrated solar power (CSP) and fuel-based combustor with redox-based thermochemical energy storage (TCES) materials. The TCES materials are used for energy storage and as a source of oxygen (O2) for combusting fuel. We optimize the process’ economic performance considering variability in solar irradiance by developing a two-stage stochastic programming model. We illustrate that compared to the CSP-TCES process employing the Mn2O3/Mn3O4 TCES system, the proposed hybrid process has a 2... [more]

Electrified steam methane reforming has emerged as a promising technology for electrifying the hydrogen production process industries. Unlike conventional fossil fuel-based steam methane reforming, the electrified steam methane reforming process relies exclusively on electrical heating, eliminating the need for fossil fuel combustion. Beyond that, however, significant amounts of electricity required for the electrified process should be imported from the renewable energy-based system rather than fossil fuel-based grid electricity to have an environmental advantage over the conventional process. This study suggests a framework for integrating renewable energy systems into the electrified process for decarbonized hydrogen production. Considering the variability of renewable energy, wind and solar power are supplemented by battery storage, to facilitate a stable electricity supply to the electrified hydrogen production process. A Mixed-Integer Linear Programming (MILP) model is developed... [more]

As anthropogenic CO2 emissions continue to drive global warming, innovative approaches to repurpose CO2 into valuable products emerge as pivotal solutions to mitigate its environmental impact. CO2 utilization encompasses a range of technologies, including its conversion into fuels, chemicals, and materials, leveraging CO2 as a resource rather than treating it solely as a waste. This shift not only reduces greenhouse gas emissions but also supports the circular economy by integrating industrial processes with carbon capture and storage technologies. Specifically, in the Waste-to-Energy (WtE) context, sodium bicarbonate production can be an attractive solution, considering that it is required in the plant for SOx and acidic gases abatement. In this work, the carbon dioxide utilization to give sodium bicarbonate in a WtE context is analyzed. With reference to an existing waste-to-energy plant in Italy, the potential of this CO2 utilization method is highlighted by means of process simulat... [more]

This study explores an energy transition strategy that leverages reversible solid oxide cells (rSOC), power-to-gas (PtG) conversion, and CO2 management to enhance the efficiency and sustainability of secondary aluminum production. A comparative analysis between conventional and integrated energy scenarios highlights the benefits of multi-technology integration. The results indicate that the integrated system increases total energy demand by 27% due to additional energy conversion steps, but eliminates natural gas consumption, reducing dependency on fossil fuels. Additionally, net CO2 emissions are reduced more than fivefold, demonstrating the potential of carbon capture and utilization strategies. The seasonal storage of synthetic natural gas (SNG) and biogenic CO2 further enhances system flexibility, allowing excess renewable electricity to be converted into storable fuels for winter use. Despite higher capital expenditures, the operational costs of the integrated system are 11% lower... [more]

Triethylene glycol (TEG) or mono-ethylene glycol (MEG) absorption are the commercial technologies for natural gas dehydration processes. Nevertheless, the necessity of regenerating solvents under high temperatures results in environmental footprint and complex operation. Membrane with advantages in small footprint and high feasibility operation in hostile conditions is considered as promising technology for natural gas dehydration processes. In this work, system scale design and mesoscale modelling are synchronously adopted to optimize natural dehydration process design. Aspen HYSYS with ChemBrane extension is used for natural gas dehydration process. Taking pressure ration, membrane area and sweep gas flowrate as decision variables for minimizing specific process cost is optimized through NSGA-II algorithms. The minimum specific cost of < 3.06×10-2 $/m3 natural gas is estimated to achieve the separation requirement of <100 ppm. Then, the module length, and membrane thickness of... [more]

In this research, a chemical looping scheme is combined with dry reforming of natural gas in a novel microwave reactor to produce industrial quantity of methanol. Simulation results show that the chemical looping scheme can produce all the hydrogen required by the methanol reactor as well as a significant portion of the carbon dioxide required for the syngas reactor. A heat exchanger network is developed to substantially reduce the hot and cold utility usage. A technoeconomic analysis indicates a significant positive net present value along with a substantial reduction in carbon dioxide emissions as well as a reduction in energy consumption.

Mathematical modelling and simulation are pivotal components in process systems engineering. Focusing on polymerization process systems, identifying microscopic properties of polymers is highly sought after for advancing kinetic comprehension and facilitating industrial applications. Among various computational methods predicting polymeric properties microscopically, kinetic Monte Carlo (kMC) offers a stochastic framework to characterize individual polymer chains and track dynamic system evolution, providing mechanistic insights into complex polymerization kinetics. In this study, an accurately accelerated Superbasin-aided kMC model is developed for enhancing the kinetic understanding of the advanced photo-iniferter RAFT (PI-RAFT) polymerization. The contribution is twofold, presenting advancements in both the mathematical modelling techniques for complex dynamic process systems and the mechanistic understanding of photo-induced polymerizations. Leveraging the increased computational p... [more]

Natural gas production is expected to increase, leading to the exploitation of low-quality reserves that contain high levels of acid gases, such as carbon dioxide. The aim of this work is to compare various innovative and conventional technologies for the removal of CO2 from natural gas, considered as a binary mixture of methane and carbon dioxide, with CO2 contents ranging from 10 to 70 mol%. The processes are simulated using Aspen Plus® V9.0 and compared in terms of energy consumption, which is evaluated through the net equivalent methane method. The results show that novel low-temperature and hybrid technologies, which combine distillation and physical absorption, are the most energy-efficient for CO2 removal from natural gas with high acid gas contents, while conventional physical absorption processes are optimal for natural gas with low to moderate acid gas contents.

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]

As initiatives to decarbonize societies increase, industry is also being considered for policies to encourage its sustainability. Ammonia (NH3) industry relies entirely on Haber-Bosch (HB) process, consuming fossil fuels for hydrogen production and energy purposes, accounting for more than 1 % of anthropogenic carbon dioxide (CO2) emissions. Emerging technologies such as the electrochemical synthesis of NH3 promise sustainable production from water, air, and renewable energies, but low TRLs are still reported. The electrification of the HB process opens a more viable path for sustainable NH3 production in the near future, where hydrogen (H2) is produced by electrolysis of water, powered from renewable energy sources. Many studies have focused on the production of 100 % green NH3 using only electric HB. In this work, a different approach is presented, which consists of studying the gradual incorporation of green H2 into a conventional NH3 plant. An Aspen Plus® V14 model of the methane-f... [more]

Liquid Organic Hydrogen Carriers (LOHCs) represent a promising solution for the efficient transport and storage of hydrogen, addressing critical challenges associated with its low volumetric density and safety concerns in gaseous and liquefied forms. LOHCs are oil-like substance, capable of reversibly binding and releasing hydrogen through catalytic hydrogenation and dehydrogenation. Hydrogenation is performed where renewable energy is extensively available: at the loading terminal, green H2 is produced and is chemically bonded to the LOHC molecule. In this way, the hydrogenated molecule is transported safely under ambient conditions using existing liquid fuels infrastructures. At the delivery site, the dehydrogenation process releases high-purity hydrogen for industrial or mobility applications, with the regenerated LOHC carrier being recycled back to the H2 production site for reuse. In view of highlighting critical issues associated to LOHCs implementation at large scale, this paper... [more]

This study evaluated the air/steam co-gasification of crude glycerol (CG) and linear low density polyethylene (LLDPE). It was demonstrated that operating the process using air or a mixture of air and steam has significant implications for carbon conversion efficiency (CCE), cold gas efficiency (CGE), lower heating value (LHV) gasifier output temperature and syngas concentration. The CCE reached a maximum value of 100% at equivalence ratio (ER) of 0.3 for 25% LLDPE and an ER of 0.35 for 75% LLDPE when air was used. When steam was introduced in the gasifier at a fixed rate (SFR =0.5), the CCE of 100% was maximised at ER of 0.25 for 25% LLDPE and 0.3 for 75% LLDPE content. An increase in the steam to feedstock ratio (SFR) did not alter the CCE for 25% LLDPE at a constant ER, but for that of 75% LLDPE, a CCE was maximized at an SFR of 0.25. In the case of CGE, a maximum value of 79.24% and 78.12% was reached at ER of 0.3 and 0.35 for 25% LLDPE and 75% LLDPE respectively when pure air was u... [more]

Clinker is the main constituent of cement, produced in the pyroprocessing section of the cement plant. This comprises some high temperature and carbon intensive processes, which are responsible for the vast majority of the CO2 emissions associated with cement production. This paper presents first-principles mathematical models for the simulation of the pyroprocess section; more specifically the preheating cyclones, the calciner and the rotary kiln. The models incorporate material and energy balances, the major heat and mass transport phenomena, reaction kinetics and thermodynamic property estimation models. These mathematical formulations are implemented in the gPROMS® Advanced Process Modelling Environment and the resulting index-1 DAE (Differential Algebraic Equation) system can be numerically solved for various reactor geometries and operating conditions. The process models developed for each unit are then used to build a cement pyroprocess flowsheet model. The flowsheet model is va... [more]

Dynamic modelling of wind turbines and their simulation is a very useful tool for studying their behaviour. One of the key elements concerning the physical models of wind turbines is the power coefficient Cp, which acts as an efficiency in the extraction of power from the wind. Unfortunately, this coefficient is often unknown a priori, as it does not usually appear in the information provided by manufacturers. This paper first describes a methodology for obtaining the power coefficient parameters of a commercial wind turbine model using the power curve provided by the manufacturer, which indicates the theoretical power that the wind turbine can produce at each wind speed. To achieve this, a parameter estimation problem is formulated and solved to determine the power coefficient parameters. Nevertheless, this information is often insufficient, requiring additional knowledge, such as operational data, to improve the fit. Finally, a new parameter estimation is performed using only real da... [more]

This study models a Heat Recovery System (HRS) within a petrochemical plant, assessing its economic and environmental viability. The system integrates four combustion processes and a condensing steam turbine combined heat and power (ST-CHP) generation unit, along with waste heat recovery technologies to reduce the plant’s energy use. The developed system-based approach extends a previous methodology, initially focused on reducing energy consumption in production processes, to encompass energy supply systems (in which CHP is included) as well. Simulation models were developed for two improvement scenarios regarding the integration of the ST-CHP into the HRS: preheating either the combustion air stream or the inlet water of the ST-CHP’s boiler. The latter demonstrated greater potential for reducing energy-related operational costs, thus an NLP optimisation model was developed based on that scenario. Both simulation and optimisation models were created resorting to the capabilities of the... [more]

This study compares the probability density function (PDF) of the power generated by a wind farm obtained analytically with the PDF considering the wake effect between wind turbines, a phenomenon that reduces the power generation capacity of wind farms. Instead of considering the wake effect in the analytical method, which is complex and difficult to solve, it has been proposed to use kernel estimators to obtain the PDF. To calculate it, a wind farm power output data set has been used. This data set was generated using historical wind speed and direction data and the Katic multiple wake model. Discrepancies between the analytical PDF and PDF fitted with the kernel estimators, can lead to an overstatement of the annual available energy by 4 an 9 %, depending on the complexity of the wind farm layout. These inconsistencies can have significant implications for production planning, wind farm design, and integration of wind power into the grid. Therefore, this analysis underscores the nece... [more]

In the upcoming decades, the scale-up of hydrogen production will play a crucial role for the integration of renewable energy into energy system. One scale-up strategy is the numbering-up of standardized electrolysis units in modular plant concepts. The use of modular plants can support the integration of different technologies into heterogeneous electrolyzer plants to leverage technology-specific advantages and counteract disadvantages. This work focuses on the analysis of technical operability of large-scale modular electrolyzer plants in heterogeneous plant layouts using co-simulation. Developed process models of low-temperature electrolysis components are combined in Simulink as shared environment. Strategies to control process parameters, like temperatures, pressures and flowrates in the subsystems and the overall plant, are developed and presented. An operability analysis is carried out to verify the functionality of the presented plant layout and control strategies. The dynamic... [more]

New ways of reducing environmental impact of solid waste are constantly developed. Thermochemical conversion with focus on material or energy recovery is one of the viable options. To make the feedstock properties more suitable for such a process, refuse derived fuel (RDF) is created. Although several studies have focused on thermochemical conversion in recent years, only few have comprehensively compared the main aspects of incineration, gasification, and pyrolysis processes from multiple aspects. This study focuses on mathematical modeling of these three processes in the Aspen Plus environment. Comparison from economic, safety, and environmental viewpoints was performed. As a base for the calculations, 10 t/h of RDF was selected. All three processes demonstrated the suitability to be used for energy recovery. Pyrolysis showed the greatest potential for material recovery. Payback period was used as a parameter of economic comparison with pyrolysis being the most profitable process. Ba... [more]

This document contains digital supplementary material (detailed model description, parameters for different case studies and figure of exemplary waste heat supply and heat demand) related to the article "A Data-Driven Conceptual Approach to Heat Pump Sizing in Chemical Processes with Fluctuating Heat Supply and Demand" which is submitted to the peer reviewed conference proceeding of the 35th European Symposium on Computer Aided Process Engineering (ESCAPE 35).

This document contains digital supplementary material (model validation, flowsheets and detailed simulation/optimisation results) related to the article entitled “Modelling of a Heat Recovery System (HRS) Integrated with Steam Turbine Combined Heat and Power (CHP) Unit in a Petrochemical Plant”, which is part of the peer reviewed conference proceeding of the 35th European Symposium on Computer Aided Process Engineering (ESCAPE 35).

This document is supplementary information for the article titled Materials-Related Challenges of Energy Transition, submitted to the ESCAPE 35 conference. It contains the data used in the calculations and referenced in the main article.

This code is of a Non-Convex Mixed Integer Quadratic Programme of a hydrogen export facility. This programme is a multistage stochastic model, using inheritance based indexing in order to account for the influence of uncertainty in weather forecasting on the optimal scheduling of the export facility.