In this work, we propose a mixed-integer linear programming (MILP) model that optimizes economic and environmental objectives by retrofitting fuel stations for the case study of Spain. The model contains set-covering constraints that ensure that there is at least one retrofitted fuel station within a radius of 20 kilometers of each retrofitted fuel station. The results indicate that by retrofitting fuel stations to allow for electric vehicles, both economic and environmental objectives improve, while showing which power plants would be tasked with the increase in electricity production to satisfy the increased electric demand.

Detailed assessment of fuel production processes at an early stage of a project is crucial to identify potential technical challenges, optimize efficiency and minimize costs and environmental impact. 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 Python for data analysis and optimization, delivering significant improvements in workflow efficiency and process control. By utilizing the dynamic simulation data exchange with... [more]

Prospective life-cycle design of emerging technologies is important in discussions of decarbonization and resource circulation strategies. This study demonstrates the role of computer-aided process engineering in reflecting technology information with appropriate granularity and accuracy using air conditioning as a case study. Process simulations involving heat exchangers (indoor/outdoor units), compressors, and expansion valves were developed to model air conditioners to quantify changes in performance and heat exchanger size as existing and alternative refrigerants are introduced. The process simulation results were incorporated into a material flow analysis and life cycle assessment to quantify the change in life cycle greenhouse gas (GHG) emissions through 2050 for each refrigerant installed. The results show that operational emissions dominate the life cycle GHG emissions of air conditioners, that decarbonization of electricity can significantly reduce life cycle GHG emissions, wi... [more]

The growing demand for sustainable alternatives to petroleum-based products drives the development of biomanufacturing using agriculture-based sugars. However, agricultural sugar production faces significant challenges due to limited production capacity and potential negative environmental impacts. This research examines chemical sugar synthesis as an alternative, assessing its environmental impact with conventional agricultural production methods through life cycle assessment. As formaldehyde serves as a primary substrate in chemical synthesis, four production cases were evaluated—comprising two pathways (conventional methods and CO2 capture and utilization (CCU) technologies), each implemented with either fossil fuels or renewable energy sources. The analysis revealed that semi-batch reactors in chemical synthesis substantially reduce environmental impacts compared to batch reactors. Chemical sugar synthesis demonstrated marked advantages in reducing eutrophication, land use change,... [more]

Renewable carbon sources, such as biomass and waste, are being explored as alternatives for sustainable plastic production. However, the significant uncertainties surrounding the environmental impact of biomass supply processes raise questions about whether these plastics positively contribute to society. Furthermore, the lack of systematic knowledge about plastics and incomplete understanding among stakeholders pose challenges to conducting comprehensive assessments and designing effective plastic life cycle systems. This study aims to clarify the carbon flow within the life cycle of biomass- and recycled-derived plastics and to design a plastic life cycle that enables the introduction of renewable carbon sources. To this end, the study analyzed the structure of plastics containing renewable carbon and conducted a flow analysis of packaging plastics in Japan. The flow analysis was conducted in the form of an optimization problem. Greenhouse gas (GHG) emissions and the proportion of re... [more]

Data-driven decision-making is crucial in the transition to a low-carbon economy, especially as global industries strive to meet stringent sustainability goals. Traditional life cycle assessments often rely on static emission factors, overlooking the dynamic nature of the energy grid. As renewable energy penetration increases, grid carbon intensity fluctuates significantly across time and regions, due to the inherent intermittency of renewable sources like wind and solar. This variability introduces discrepancies in emission estimations if time-averaged factors are applied, leading to sub-optimal process operations and unintended environmental consequences. To this end, we present a real-time emission-aware optimization framework, which is implemented through a mixed-integer linear programming formulation that can determine optimal design configurations and operation schedules while simultaneously mitigating emissions by utilizing electricity price forecasts, time-varying emission fact... [more]

This study introduces a mathematical programming approach to optimize biomass-to-hydrocarbon supply chain design and planning, aiming to balance economic and environmental outcomes. The model incorporates a range of residual biomass types from forestry, sawmills, and the pulp and paper industry, with the option to establish various processing facilities and technologies over a multi-period planning horizon. The analysis involves selecting forest areas, identifying biomass sources, and determining the optimal locations, technologies, and capacities for facilities converting wood-based residues into methanol and pyrolysis oil, which can be further refined into biodiesel and drop-in fuels. Using Life Cycle Assessment (LCA) in a gate-to-gate analysis, forest supply chain carbon emissions are estimated and integrated into the optimization model, extending previous research. A multi-objective framework is employed to minimize CO2-equivalent emissions while minimizing present costs, with effi... [more]

The Life Cycle Assessment (LCA) of a solid oxide electrolyser (SOE) has been performed using publicly available data. The system for producing 1 kg of hydrogen at 25bar and 99.9% purity is represented by a modular structure, which includes the 20-kW solid oxide stack manufacturing, balance of plant equipment, operation consumables, and end-of-life processes. A parametrized life cycle inventory modeling approach was developed. The results illustrate that SOE performs better than steam methane reforming only if supplied by electricity from renewable or nuclear sources. The operation consumables have been identified as the most contributive life stage (67%-89% of potential impacts), followed by equipment manufacturing (7%-22%) and stack manufacturing (4%-11%). Considering the predominant contribution of electricity supply in the consumables, no compromise should be made on ensuring clean electricity sourcing and on the stack energy conversion efficiency. The lifetime of the stack and the... [more]

Trichlorosilane (TCS) is a platform chemical used in the manufacture of silicon metals, silicones, and functional silanes. Despite this, very little information is available on the environmental impact (EI) associated with its manufacture. This work addresses this gap by developing estimates for the EI of reagent grade TCS (RG-TCS) based on a combination of process modelling & optimisation and life cycle assessment (LCA). Two production methods are considered: 1) direct chlorination (DC) producing RG-TCS as a main product, and 2) the Siemens process (SP) producing RG-TCS as a co-product. Results of a bi-objective process optimization suggest that the DC approach provides consistently better pareto-optimal (PO) trade-offs between the global warming potential (GWP) of RG-TCS and process profit; predicted GWPs are 3.2 to 3.3 kgCO2-eq/kg for DC-derived RG-TCS and 3.8 to 4.9 kgCO2-eq/kg for SP-derived PO designs. This suggests that processing history is important when considering the EI of... [more]

This study presents a gate-to-gate Life Cycle Assessment (LCA) evaluating the sustainability and environmental impacts of utilising CO2 for Enhanced Oil Recovery (EOR) in Dukhan Field. The assessment employs a detailed model that encompasses CO2 capturing, transportation, injection, and oil production processes. Utilising Gabi software, the study assesses CO2 emissions across different stages of the EOR process and evaluates the environmental efficiency using two functional units: '1 kg of CO2 captured' and '1 kg of oil produced'. Results indicate that Post-Combustion Capture (PCC) contributes the highest emissions, accounting for 76% of the total Global Warming Potential (GWP), while transportation pipelines and separators contribute only 2% and 4%, respectively. By Year 21, emissions drop by over 98%, with a corresponding GWP reduction from 4.73 billion kgCO2e in Year 1 to 94.97 million kgCO2e. Emission rates for CO2 capture and oil production also decrease significantly, reaching 0.... [more]

Emerging technologies require sophisticated design and optimization due to their rapid advancement and potential to alter material flows and life cycles. However, their future development remains uncertain due to sociotechnical factors such as regulations, infrastructure, and market dynamics. Multiple technologies are often considered simultaneously, but their interactions and synergies are not systematically evaluated. This study addresses pre-emptive life cycle design in social challenges by integrating emerging technologies into superstructures, which help visualize alternative candidates for design problems. Case studies on battery chemistry, plastics, and regional resource circulation demonstrate this approach. For battery technology, nickel-manganese-cobalt lithium batteries have dominated over lithium iron phosphate alternatives. Superstructures were developed to assess recycling technologies and were refined through communication with managers of Japanese national battery proje... [more]

This work investigated synergies for improved energy efficiency between integrated first- (1G) and second-generation (2G) sugarcane ethanol distillation, an energy-intensive unit operation, especially for stand-alone 2G ethanol. For this investigation, integrated and separated 1G2G distillation simulations were conducted using Aspen Plus v.10 assuming a dilute 2G fermentation beer with titer varying from 5 to 40 g/L. The results were then assessed in heating energy demand savings for distillation, and it was measured the potential of saved bagasse (boiler fuel) for valorization in either electricity or 2G ethanol. A life cycle assessment was also performed for a consequential approach to carbon emission reductions from energy savings. As our main result, distillation integration can maintain the heat demand of a stand-alone 1G mill, regardless of the 2G ethanol beer titer. This means energy savings between 9 and 15% in total ethanol heat demand, and between 46 and 92% in 2G ethanol hea... [more]

Oxidation of arabinose to arabinoic acid is an innovative way to valorize local biomass to a high add value product. Previously done experiments on oxidation of arabinose to arabinoic acid with molecular oxygen were used to determine the optimum reaction conditions, scale-up the process and analyse the techno-economic aspects. These results were utilized to analyse the environmental impact of the scaled-up process during its lifetime using the life cycle assessment (LCA) methodology. SimaPro software combined with the impact assessment method IMPACT 2002+ were applied. The results revealed that heating seems to be the largest contributor to the environmental impact even if the reaction is performed under rather mild conditions (70oC). This highlights the importance of reducing the energy consumption via efficient heat integration.

An intensified approach to ?-valerolactone (GVL) production is achieved using a reactive distillation column. Conventional methods require multiple units, leading to high energy consumption, costs, and limited scalability. The proposed technology integrates reaction and separation into a single unit, enhancing process efficiency for biomass-derived chemicals. A multiobjective optimization framework balances economic, environmental, and operational goals, reducing total annual cost (TAC) by 43% and environmental impact (EI99) by 45% compared to conventional processes. Additionally, energy consumption drops by 63%, while GVL production increases by 25%, highlighting the potential of reactive distillation for improved efficiency and sustainability.

This document is supplementary material for the full paper titled "Flow Simulation of Plastic Life Cycle Considering Carbon Renewability and Environmental Impact," submitted for the ESCAPE 35 conference. It includes a detailed explanation of the system boundary construction method used in the flow analysis, as well as the data sources for information such as the GHG emission intensities, which could not be explained in the main text.

This document contains digital supplementary material (LCA model including parametrized LCI with sources, unit processes and LCA results) related to the article "Integrated LCA and Eco-design Process for Hydrogen Technologies: Case Study of the Solid Oxide Electrolyser" which is submitted to the peer reviewed conference proceeding of the 35th European Symposium on Computer Aided Process Engineering (ESCAPE 35).

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]

Triacetic acid lactone (TAL) is a bio-privileged molecule with potential as a chemical precursor, traditionally synthesized from petroleum. Current trends are shifting towards the use of renewable biomass or CO2-derived feedstocks to enhance sustainability. However, comprehensive studies on the techno-economic viability and carbon life cycle of such methods are limited. This study assesses TAL production from conventional glucose and a novel approach co-feeding Yarrowia lipolytica (YL) with glucose and formic acid (FA), aiming for a more cost-effective and eco-friendly process. We confront the inherent challenges in this process by exploring different technology scenarios using kinetic bioprocess modeling underpinned by techno-economic analysis (TEA) and life cycle assessment (LCA) to identify the most cost-effective and sustainable routes to TAL production. A noteworthy component of our investigation centers around the prospect of recycling and utilizing the CO2 emitted from the YL bi... [more]

Reverse electrodialysis (RED) is a nascent renewable technology that generates clean, baseload electricity from salinity differences between two water streams, a renewable source known as salinity gradient energy (SGE). Full-scale RED progress calls for robust techno-economic and environmental assessments. Using generalized disjunctive programming (GDP) and life cycle assessment (LCA) principles, this work proposes cost-optimal and sustainable RED process designs involving different RED stack sizes and width-over-length ratios to guide the design and operation from the demonstration to full-scale phases. Results indicate that RED units will benefit from larger aspect ratios with a relative increase in net power of over 30% with 6 m2 membrane size. Commercial RED unit sizes (0.25–3 m2) require larger aspect ratios to reach an equal relative increase in net power but exhibit higher power densities. The GDP model devises profitable RED process designs for all the assessed aspect ratios in... [more]

Most studies in process systems engineering are applying incomplete methods when incorporating sustainability. Including sustainability is a laudable goal, and practitioners are encouraged to develop systems that promote economic, environmental, and social aspects. Ten methods that are often overlooked in performing sustainable process systems engineering are listed in this effort and discussed in detail. Practitioners are encouraged to create designs that are inherently safer, to be more complete in their identification of process chemicals used and released, to be complete in their definitions of supply chains, and to apply additional environmental impact categories. Other methods point to items that are factors in process systems engineering such as disruptive recycling, robust superstructures for optimizations, and employing complete sets of objectives. Finally, users should be aware that sustainability tools are available, which might have been outside of their awareness.

Plastic packaging plays a fundamental role in the food industry, avoiding food waste and facilitating food access. The increasing plastic production and the lack of appropriate plastic waste management technologies represent a threat to the environmental and human welfare. Therefore, there is an urgent need to identify sustainable packaging solutions. Circular economy (CE) promotes reducing waste and increasing recycling practices to achieve sustainability. In this work, we propose a CE framework based on multi-objective optimization, considering both economic and environmental impacts, to identify optimal packaging designs and waste management technologies. Using mixed-integer linear programming (MILP), techno-economic analysis (TEA), and life cycle assessment (LCA), this work aims to build the first steps in packaging design, informing about the best packaging alternatives and the optimal technology or technologies to process packaging waste. For the economic analysis, we consider th... [more]

Multilayer plastic films are widely used in packaging applications because of their unique properties. These materials combine several layers of different polymers to protect food and pharmaceuticals from external factors such as oxygen, water, temperature, and light. Unfortunately, this design complexity also hinders the use of traditional recycling methods, such as mechanical recycling. Solvent-based separation processes are a promising alternative to recover high-quality pure polymers from multilayer film waste. One such process is the Solvent-Targeted Recovery and Precipitation (STRAPTM) process, which uses sequential solvent washes to selectively dissolve and separate the constituent components of multilayer films. The STRAPTM process design (separation sequence, solvents, operating conditions) changes significantly depending on the design of the multilayer film (the number of layers and types of polymers). Quantifying the economic and environmental benefits of alternative process... [more]

Achieving worldwide sustainable development is a practical challenge that demands an efficient management of resources across their entire value chains. This practical task requires the optimal selection of pathways for extracting, processing, and transporting resources to meet the demands in different geographic regions at minimal economic cost and environmental impact. This work addresses the challenge by proposing a systematic framework for designing resource-processing networks that can be applied to resource management problems. The framework considers the integration and resource exchange within and across multiple processing clusters. It allows for the life cycle assessment of the environmental and economic impacts of the defined value chains, and design accordingly the different processing and transport systems from extraction to final use. The proposed representation and optimization model are demonstrated in a case study to assess the impact of energy transition under decarbo... [more]

This paper introduces a computational framework for selecting green solvents to separate multilayer plastic films, particularly those challenging to recycle through mechanical means. The framework prioritizes the selective dissolution of polymers while considering solvent toxicity. Initial screening relies on temperature-solubility dependence, utilizing octanol-water partition coefficients (LogP) to identify non-toxic solvents (LogP = 3). Additionally, guidelines from GlaxoSmithKline (GSK), Registration, Evaluation, Authorization, and Restriction of Chemical Regulation (REACH), and the US Environmental Protection Agency (EPA) are employed to screen for green solvents. Molecular-scale models predict temperature-dependent solubilities and LogP values for polymers and solvents. The framework is applied to identify green solvents for separating a multilayer plastic film composed of polyethylene (PE), ethylene vinyl alcohol (EVOH), and polyethylene terephthalate (PET). The case study demons... [more]

Biorefineries can reduce carbon dioxide emissions while serving the global chemical demand market. Governments are also using carbon pricing policies, such as carbon taxes, cap-and-trade models, and carbon caps, as a strategy to reduce emissions. The use of biomass feedstocks in conjunction with carbon capture usage and storage technologies are mitigation strategies for global warming. Businesses can invest in these technologies to accommodate the adoption of these policies. Rapid action is necessary to halt global warming, which results in aggressive policies. In this work, a multi-period process design and planning problem is developed for the design and capacity expansion of biorefineries. The three carbon pricing policies are integrated into the model and parameters are selected according to the aggressive scenario denoted by the Paris Agreement. The results show that the cap-and-trade policy achieves a higher net present value evaluation over the carbon tax model across all pareto... [more]