Article
Chemistry, Multidisciplinary
Bohak Yoon, Gregory A. Voth
Summary: In this study, the reaction mechanisms responsible for carbamate formation during CO2 capture by amino acid ionic liquids were investigated using explicit ab initio molecular dynamics. The results revealed a two-step reaction pathway involving the formation of a zwitterion and a kinetically facile intermolecular proton transfer. The enhanced intermolecular interaction between the zwitterion and serine was found to significantly reduce the free-energy barriers, facilitating the proton transfer and governing the overall CO2 capture mechanism. This work provides valuable insight into the mechanistic and kinetic features of these reactions.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Engineering, Chemical
Lucas Braakhuis, Karen Karolina Hoisaeter, Hanna K. Knuutila
Summary: A kinetic model has been developed to predict the thermal degradation of aqueous solutions of monoethanolamine (MEA) in carbon capture. The model takes into account the degradation rate of the amine and the formation rates of selected degradation products, considering the factors of time, temperature, and loading. The model was evaluated using experimental data and found to have an average relative deviation of 17.5%, primarily due to uncertainty in the experimental data. The model successfully predicts the concentration of the thermal degradation product HEIA, but also acknowledges the interaction between oxidative and thermal degradation mechanisms and their influence on the concentration of various degradation products.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Chemistry, Multidisciplinary
Julio Bravo, Carlos Romero, Jonas Baltrusaitis
Summary: A parabolic trough collector solar field is designed to provide the heat required for regenerating CO2 in a solar-assisted carbon capture system. Process design modeling and dynamic analysis are conducted to calculate relevant solar field design parameters, which can be scaled up and used in solar energy-assisted gas capture processes.
Article
Chemistry, Physical
Hamidreza Mahdavi, Muhammad M. Sadiq, Stefan J. D. Smith, Xavier Mulet, Matthew R. Hill
Summary: Researchers have successfully designed and formed porous liquids (PLs), which have permanent pores instead of transient intermolecular pores found in regular liquids. The combination of porosity and fluidity in PLs has attracted attention due to their unique physicochemical properties. Significant advances have been made in understanding the structure and properties of PLs, with improvements in gas uptake and molecular separation. However, the regeneration and reusability of PLs still need further investigation.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Green & Sustainable Science & Technology
Balaji Udayappan, Amornvadee Veawab
Summary: The corrosion inhibition performance of methionine (MTI), an amino acid, was evaluated for the absorption-based carbon capture process. The results showed that MTI effectively reduced the corrosion rates of carbon steel 1018 under static and dynamic conditions, and its inhibition performance was influenced by MTI concentration, solution temperature, and rotational speed.
INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL
(2022)
Article
Chemistry, Physical
Fengming Chu, Guozhen Xiao, Guoan Yang
Summary: This study established a new model for the regeneration process and analyzed the temperature and species concentration distributions using the field synergy theory. The mass transfer performance was investigated under multiple working conditions, revealing that the liquid film dominates the mass transfer process and the liquid phase significantly influences the specific heat consumption. Energy consumption can be saved by adjusting the liquid flow rate and temperature.
SUSTAINABLE ENERGY & FUELS
(2021)
Article
Chemistry, Multidisciplinary
Mohammadamin Zarei, Ali Cherif, Vahid Khaligh, Taeksang Yoon, Chul-Jin Lee
Summary: This paper provides a techno-economic analysis of carbon capture technologies for coal-fired power plants. Key findings include the necessity of carbon capture even in ultrasupercritical plants, the significant impact of capacity factor on levelized cost of energy, and the underestimation of costs when deterministic estimates are used.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2023)
Article
Chemistry, Multidisciplinary
Trevor J. Kalkus, Anirvan Guha, Philip B. V. Scholten, Dmitrii Nagornii, Ali Coskun, Alessandro Ianiro, Michael Mayer
Summary: Wearable technologies are changing the way people live, sparking interest in sustainable power sources that can capture energy from everyday activities. The inspiration from organisms like electric eels and torpedo rays, which can generate electricity solely from metabolic processes, has led to the development of devices that harness power from human breath by capturing carbon dioxide.
Article
Chemistry, Multidisciplinary
Abhishek Ratanpara, Alexander Shaw, Mallory Thomas, Rajesh N. Patel, Myeongsub Kim
Summary: This study evaluates the effectiveness of seawater-based MEA solutions with NiNPs as catalysts for CO2 capture, aiming to reduce MEA usage and eliminate the need for freshwater. In a microfluidic environment, seawater-based amine solutions showed comparable CO2 absorption to DI water, with faster absorption rates. Furthermore, the addition of NiNPs optimized CO2 absorption, confirming seawater as a potential solvent for industrial CO2 capture applications.
JOURNAL OF CO2 UTILIZATION
(2021)
Article
Engineering, Chemical
Jonathan Boualavong, Christopher A. Gorski
Summary: Electrochemical CO2 capture methods have attracted attention for their low energy demands, but combining electrochemical and CO2 mass-transfer reactor units may increase process time. In contrast, optimizing solution chemistry can improve both energy demands and process time simultaneously.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Engineering, Chemical
Huilan Zheng, Gaurav Mirlekar, Lars O. Nord
Summary: This paper proposes a novel method for incorporating data-driven machine learning techniques into process optimization, using the example of chemical absorption-based postcombustion CO2 capture. The study demonstrates that machine learning algorithms can simulate the process faster than first-principle models, and successfully applies these techniques to optimize carbon capture technologies.
Article
Green & Sustainable Science & Technology
Marwan Sendi, Mai Bui, Niall Mac Dowell, Paul Fennell
Summary: Direct air capture (DAC) is a potential CO2 removal method with large-scale deployment capability. Our study shows that DAC performs better in relatively cold and drier regions. However, approximately 25% of the world's land is unsuitable for DAC due to extremely cold ambient temperatures.
Article
Engineering, Chemical
M. Abdul Quader, Thomas E. Rufford, Simon Smart
Summary: This study compared the specific energy requirements and specific break-even helium price of six different two-stage membrane flowsheets to recover helium from an NRU off-gas. The feed compression process was found to have the lowest specific helium break-even price and required less membrane area but higher power compared to other flowsheets.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2021)
Article
Environmental Sciences
Artur Bieniek, Shuzhuang Sun, Wojciech Jerzak, Chunfei Wu, Aneta Magdziarz
Summary: The global increase in CO2 emissions from fossil fuel combustion is a major challenge for the international community. An integrated carbon capture and utilization process (ICCU) using a CaO-based sorbent shows promise in reducing emissions. This study thermodynamically analyzed the performance of two CaO-based sorbents (commercial and sol-gel CaO) in one ICCU cycle and investigated the influence of temperature on CO2 conversion. The results revealed that as temperatures increased, CO2 conversion and total heat consumption decreased for both sorbents. Furthermore, the lowest entropy generation occurred at 650 degrees C for both sorbents.
JOURNAL OF ENVIRONMENTAL MANAGEMENT
(2023)
Article
Green & Sustainable Science & Technology
Daniele Ferrario, Stefano Stendardo, Vittorio Verda, Andrea Lanzini
Summary: The cement industry is responsible for 6-7% of global anthropogenic CO2 emissions and needs to be decarbonized to meet international greenhouse gas emission goals. This study explores the feasibility of using a solar-driven calcium looping (CaL) process for carbon capture in a cement plant. Through detailed process modeling and energy analysis, the performance of the system is evaluated. It is estimated that implementing solar-driven CaL technology in a cement plant could reduce CO2 emissions by over 90%.
JOURNAL OF CLEANER PRODUCTION
(2023)
Review
Green & Sustainable Science & Technology
R. Martinez-Gordon, G. Morales-Espana, J. Sijm, A. P. C. Faaij
Summary: The importance of spatial resolution in energy modeling has been growing, and this paper provides a comprehensive review of the topic, including applications of GIS, analysis of energy modeling tools, and practices for incorporating spatial resolution in energy models.
RENEWABLE & SUSTAINABLE ENERGY REVIEWS
(2021)
Article
Multidisciplinary Sciences
Laura Florentina Gusatu, Stefano Menegon, Daniel Depellegrin, Christian Zuidema, Andre Faaij, Claudia Yamu
Summary: The study proposes a comprehensive assessment methodology for understanding the potential impacts of OWF projects on the marine ecosystem in the North Sea basin. Results indicate 2022 as the peak year for cumulative impacts of approved OWFs, with a significant increase in potential impacts from planned 212GWs by 2050. The research highlights the varying degrees of impact in concentrated areas (such as SE UK) and dispersed areas (Germany) over time.
SCIENTIFIC REPORTS
(2021)
Article
Chemistry, Multidisciplinary
Mijndert van der Spek, Catherine Banet, Christian Bauer, Paolo Gabrielli, Ward Goldthorpe, Marco Mazzotti, Svend T. Munkejord, Nils A. Rokke, Nilay Shah, Nixon Sunny, Daniel Sutter, J. Martin Trusler, Matteo Gazzani
Summary: The role of hydrogen in the energy transition has evolved over the years, and the current focus is on its versatility in aiding the transition to CO2 neutrality. However, strong political support and robust infrastructure design are necessary for the realization of the hydrogen economy. Multiple barriers need to be addressed, including technology development, infrastructure co-creation, policy, market design, and business model development. This article provides a comprehensive understanding of the elements in the hydrogen economy, its current state, and the gaps that need to be filled.
ENERGY & ENVIRONMENTAL SCIENCE
(2022)
Article
Energy & Fuels
Ahmed Younis, Rene Benders, Jezabel Ramirez, Merlijn de Wolf, Andre Faaij
Summary: The study proposes a combined approach to address the challenges in integrating variable renewable energy sources into the energy system. It enhances the temporal resolution of an energy model and simulates the projected electricity mix using a power model. The results show that combining both methods leads to more accurate assessment of renewable energy penetration and highlights the additional investments and costs required for reliable power system operation.
Article
Energy & Fuels
Andre P. C. Faaij
Summary: Biomass use for energy and materials is a key mitigation option to reach the 1.5 degrees C global temperature target set in the Paris Agreement. However, negative connotations have emerged in certain parts of the EU, particularly regarding displacement effects in markets and land use. Despite this, strong evidence supports the use of sustainable biomass, and there are insights on how to avoid displacement issues. By utilizing better agricultural methods, restoring marginal and degraded lands, and adapting to climate change, biomass can contribute significantly to the future energy and material supply, with potential benefits for overall mitigation and the removal of CO2 from the atmosphere. It is recommended that future policies prioritize the synergy between biomass, energy transition, climate adaptation, agriculture, and land use, as this offers an opportunity to contribute to the European Green Deal and improve energy security.
Article
Engineering, Chemical
Andreas M. Bremen, Till Strunge, Hesam Ostovari, Hendrik Sputz, Adel Mhamdi, Phil Renforth, Mijndert van der Spek, Andre Bardow, Alexander Mitsos
Summary: This study models and optimizes a direct mineral carbonation process to achieve financially competitive and low-emission cement production. The results demonstrate that employing mineral carbonation can significantly reduce greenhouse gas emissions in the cement industry while maintaining cost competitiveness.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Engineering, Environmental
John Young, Fergus Mcilwaine, Berend Smit, Susana Garcia, Mijndert van der Spek
Summary: Direct air capture using solid adsorbents is crucial for achieving net zero greenhouse gas emissions. Current research mainly focuses on developing new adsorbents, but there is a disconnect between adsorbent design and process performance. This study demonstrates that while CO2 capacity is important for a steam-assisted TVSA process, it does not significantly impact the performance of an amine-functionalised adsorbent in a temperature vacuum swing adsorption process. Factors such as adsorption kinetics, density, and thermal conductivity play a more critical role in energy efficiency and cost reduction. The findings provide guidance for scientists and engineers in improving adsorbent design and intensified DAC processes.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Green & Sustainable Science & Technology
Kathelijne Bouw, Carina J. J. Wiekens, Casper Tigchelaar, Andre Faaij
Summary: Participatory energy planning at the local level can increase citizen engagement, establish legitimacy and trust, and promote successful implementation of renewable energies. This research contributes to the current literature by providing concrete examples and verified approaches to clarify the guiding principles of participatory energy planning and address the opportunities and challenges involved. The paper presents a process design that includes multiple tools for collecting social input, such as surveys, questionnaires, and workshops, to facilitate participatory technology choices. The design is applied and tested in a case study of a Dutch neighborhood, and the lessons learned serve as a basis for further research.
Article
Green & Sustainable Science & Technology
Henry Weir, Eva Sanchez-Fernandez, Charithea Charalambous, Jasper Ros, Juliana Garcia Moretz-Sohn Monteiro, Eirini Skylogianni, Georg Wiechers, Peter Moser, Mijndert van der Spek, Susana Garcia
Summary: Pilot plant campaigns were conducted to investigate solvent degradation, emissions management, and capture rates in the ALIGN-CCUS project. The cost effectiveness of MEA and CESAR1 solvent systems and the impact of degradation and emission mitigation strategies were evaluated. The results showed that CESAR1 is not cheaper than MEA for lignite-fired power plants, and additional measures such as MEA reclaiming and CESAR1 emission mitigation do not increase the cost of CO2 capture or electricity.
INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL
(2023)
Article
Energy & Fuels
Till Strunge, Phil Renforth, Mijndert van der Spek
Summary: The pathways toward net-zero greenhouse gas emissions by 2050 should be designed based on solid scientific evidence. Ex ante system analysis tools, such as techno-economic assessments (TEAs), are key instruments to guide decision-makers. As ex ante TEAs of CO2 mitigation technologies embody a high level of uncertainty, the informed use of uncertainty analysis becomes crucial for meaningful interpretation and communication of TEA outputs.
FRONTIERS IN ENERGY RESEARCH
(2023)
Editorial Material
Environmental Sciences
Phil Renforth, Etsushi Kato, Mijndert van der Spek
FRONTIERS IN CLIMATE
(2023)
Article
Chemistry, Multidisciplinary
Ashween Kaur Virdee, Irene Martin, Jeannie Z. Y. Tan, Giulia Forghieri, M. Mercedes Maroto-Valer, Michela Signoretto, Mijndert Van der Spek, John M. Andresen
Summary: Photoreduction of CO2 to solar fuels and chemicals offers an environmentally friendly method for energy production. This study investigates the influence of reaction conditions on the performance of CuO impregnated on BaTiO3 photocatalyst. By optimizing the reaction conditions, the production of CO and CH4 can be significantly increased. Furthermore, the combination of catalyst design and modeling can further improve the efficiency of CO2 photoreduction.
JOURNAL OF CO2 UTILIZATION
(2023)
Editorial Material
Environmental Sciences
Phil Renforth, Rob Bellamy, David Beerling, Miranda Boettcher, Davide Bonalumi, Miguel Brandao, Mathias Fridahl, Sabine Fuss, Anders Hansson, Clare Heyward, Ben Kolosz, Patrick Lamers, Duncan Mclaren, Raffaella Pomi, Daniel L. Sanchez, Soheil Shayegh, Volker Sick, Mijndert van der Spek, Vikram Vishal, Jennifer Wilcox
FRONTIERS IN CLIMATE
(2023)
Article
Green & Sustainable Science & Technology
John Young, Noah McQueen, Charithea Charalambous, Spyros Foteinis, Olivia Hawrot, Manuel Ojeda, Helene Pilorge, John Andresen, Peter Psarras, Phil Renforth, Susana Garcia, Mijndert van der Spek
Summary: Carbon dioxide removal (CDR) is essential to mitigate climate change impact, but the economic viability of direct air capture and storage (DACS) remains unclear. Through modeling and analysis, we show that the costs of DACS technologies can be reduced by aggressive deployment, but are unlikely to meet optimistic targets set by countries. Our research highlights the need for tailored policies and support to create market opportunities, accelerate scale-up, and further reduce costs of DACS.
Article
Environmental Sciences
Till Strunge, Phil Renforth, Mijndert Van der Spek
Summary: Integrated techno-economic modelling suggests that the use of CO2 mineralisation in the cement industry can be profitable and reduce CO2-equivalent emissions by up to a third. This method requires the resulting products to be used in construction and meet the eligibility for emission certificates. The transport of minerals and the composition of the products are also crucial factors.
COMMUNICATIONS EARTH & ENVIRONMENT
(2022)
Article
Computer Science, Interdisciplinary Applications
Nohan Joemon, Melpakkam Pradeep, Lokesh K. Rajulapati, Raghunathan Rengaswamy
Summary: This paper introduces a smoothing-based approach for discovering partial differential equations from noisy measurements. The method is data-driven and improves performance by incorporating first principles knowledge. The effectiveness of the algorithm is demonstrated in a real system using a new benchmark metric.
COMPUTERS & CHEMICAL ENGINEERING
(2024)
Article
Computer Science, Interdisciplinary Applications
Zhibin Lu, Yimeng Li, Chang He, Jingzheng Ren, Haoshui Yu, Bingjian Zhang, Qinglin Chen
Summary: This study proposes a new inverse design method using a physics-informed neural network to identify optimal heat sink designs. A hybrid PINN accurately approximates the governing equations of heat transfer processes, and a surrogate model is constructed for integration with optimization algorithms. The proposed method accelerates the search for Pareto-optimal designs and reduces search time. Comparing different scenarios facilitates real-time observation of multiphysics field changes, improving understanding of optimal designs.
COMPUTERS & CHEMICAL ENGINEERING
(2024)
Article
Computer Science, Interdisciplinary Applications
Luca Gasparini, Antonio Benedetti, Giulia Marchese, Connor Gallagher, Pierantonio Facco, Massimiliano Barolo
Summary: In this paper, a method for batch process monitoring with limited historical data is investigated. The methodology utilizes machine learning algorithms to generate virtual data and combines it with real data to build a process monitoring model. Automatic procedures are developed to optimize parameters, and indicators and metrics are proposed to assist virtual data generation activities.
COMPUTERS & CHEMICAL ENGINEERING
(2024)
Article
Computer Science, Interdisciplinary Applications
Julia Jimenez-Romero, Adisa Azapagic, Robin Smith
Summary: Energy transition is a significant and complex challenge for the industry, and developing cost-effective solutions for synthesizing utility systems is crucial. The research combines mathematical formulation with realistic configurations and conditions to represent utility systems and provides a basis for synthesizing energy-efficient utility systems for the future.
COMPUTERS & CHEMICAL ENGINEERING
(2024)
Article
Computer Science, Interdisciplinary Applications
Samuel Adeyemo, Debangsu Bhattacharyya
Summary: This work develops algorithms for estimating sparse interpretable data-driven models. The algorithms select the optimal basis functions and estimate the model parameters using Bayesian inferencing. The algorithms estimate the noise characteristics and model parameters simultaneously. The algorithms also exploit prior analysis and special properties for efficient pruning, and use a modified Akaike information criterion for model selection.
COMPUTERS & CHEMICAL ENGINEERING
(2024)
Article
Computer Science, Interdisciplinary Applications
Abbasali Jafari-Nodoushan, Mohammad Hossein Dehghani Sadrabadi, Maryam Nili, Ahmad Makui, Rouzbeh Ghousi
Summary: This study presents a three-objective model to design a forward supply chain network considering interrelated operational and disruptive risks. Several strategies are implemented to cope with these risks, and a joint pricing strategy is used to enhance the profitability of the supply chain. The results show that managing risks and uncertainties simultaneously can improve sustainability goals and reduce associated costs.
COMPUTERS & CHEMICAL ENGINEERING
(2024)
Article
Computer Science, Interdisciplinary Applications
T. A. Espaas, V. S. Vassiliadis
Summary: This paper extends the concept of higher-order search directions in interior point methods to convex nonlinear programming. It provides the mathematical framework for computing higher-order derivatives and highlights simplified computation for special cases. The paper also introduces a dimensional lifting procedure for transforming general nonlinear problems into more efficient forms and describes the algorithmic development required to employ these higher-order search directions.
COMPUTERS & CHEMICAL ENGINEERING
(2024)
Article
Computer Science, Interdisciplinary Applications
David A. Linan, Gabriel Contreras-Zarazua, Eduardo Sanhez-Ramirez, Juan Gabriel Segovia-Hernandez, Luis A. Ricardez-Sandoval
Summary: This study proposes a parallel hybrid algorithm for optimal design of process flowsheets, which combines stochastic method with deterministic algorithm to achieve faster and improved convergence.
COMPUTERS & CHEMICAL ENGINEERING
(2024)
Article
Computer Science, Interdisciplinary Applications
Xiaoyong Lin, Zihui Li, Yongming Han, Zhiwei Chen, Zhiqiang Geng
Summary: A novel GAT-LSTM model is proposed for the production prediction and energy structure optimization of propylene production processes. It outperforms other models and can provide the optimal raw material scheme for actual production processes.
COMPUTERS & CHEMICAL ENGINEERING
(2024)
Article
Computer Science, Interdisciplinary Applications
Prodromos Daoutidis, Jay H. Lee, Srinivas Rangarajan, Leo Chiang, Bhushan Gopaluni, Artur M. Schweidtmann, Iiro Harjunkoski, Mehmet Mercangoz, Ali Mesbah, Fani Boukouvala, Fernando Lima, Antonio del Rio Chanona, Christos Georgakis
Summary: This paper provides a concise perspective on the potential of machine learning in the PSE domain, based on discussions and talks during the FIPSE 5 conference. It highlights the need for domain-specific techniques in molecular/material design, data analytics, optimization, and control.
COMPUTERS & CHEMICAL ENGINEERING
(2024)
Article
Computer Science, Interdisciplinary Applications
Hesam Hassanpour, Prashant Mhaskar, Brandon Corbett
Summary: This work addresses the problem of designing an offset-free implementable reinforcement learning (RL) controller for nonlinear processes. A pre-training strategy is proposed to provide a secure platform for online implementations of the RL controller. The efficacy of the proposed approach is demonstrated through simulations on a chemical reactor example.
COMPUTERS & CHEMICAL ENGINEERING
(2024)
Article
Computer Science, Interdisciplinary Applications
Hunggi Lee, Donghyeon Lee, Jaewook Lee, Dongil Shin
Summary: This study introduces an innovative framework that utilizes a limited number of sensors to detect chemical leaks early, mitigating the risk of major industrial disasters, and providing faster and higher-resolution results.
COMPUTERS & CHEMICAL ENGINEERING
(2024)
Article
Computer Science, Interdisciplinary Applications
Sibel Uygun Batgi, Ibrahim Dincer
Summary: This study examines the environmental impacts of three alternative hydrogen-generating processes and determines the best environmentally friendly option for hydrogen production by comparing different impact categories. The results show that the solar-based HyS cycle options perform the best in terms of global warming potential, abiotic depletion, acidification potential, ozone layer depletion, and human toxicity potential.
COMPUTERS & CHEMICAL ENGINEERING
(2024)
Article
Computer Science, Interdisciplinary Applications
LaGrande Gunnell, Bethany Nicholson, John D. Hedengren
Summary: A review of current trends in scientific computing shows a shift towards open-source and higher-level programming languages like Python, with increasing career opportunities in the next decade. Open-source modeling tools contribute to innovation in equation-based and data-driven applications, and the integration of data-driven and principles-based tools is emerging. New compute hardware, productivity software, and training resources have the potential to significantly accelerate progress, but long-term support mechanisms are still necessary.
COMPUTERS & CHEMICAL ENGINEERING
(2024)
Article
Computer Science, Interdisciplinary Applications
Daniel Cristiu, Federico d'Amore, Fabrizio Bezzo
Summary: This study presents a multi-objective mixed integer linear programming framework to optimize the supply chain for mixed plastic waste in Northern Italy. Results offer quantitative insights into economic and environmental performance, balancing trade-offs between maximizing gross profit and minimizing greenhouse gas emissions.
COMPUTERS & CHEMICAL ENGINEERING
(2024)