ACS Engineering Au最新文献

{"title":"Joule-Heated Catalytic Reactors toward Decarbonization and Process Intensification: A Review","authors":"Lei Zheng,&nbsp;Matteo Ambrosetti and Enrico Tronconi*,&nbsp;","doi":"10.1021/acsengineeringau.3c00045","DOIUrl":"10.1021/acsengineeringau.3c00045","url":null,"abstract":"<p >The supply of the heat required for chemical processes via renewable electricity, i.e., process electrification, provides an alternative strategy for replacing conventional fossil fuel combustion. This approach enables fast, selective, and uniform heating, offers great potential for utilizing the excess renewable electric energy, and brings about an important chance for mitigating CO₂ emissions. In this work, we provide an overview of the state-of-the-art electricity-to-heat driven catalytic processes. The principle and fundamentals of Joule heating are provided and briefly compared to induction and microwave heating in view of electrifying catalytic processes. By this comparison, we assess that Joule heating can be regarded as the most promising method for process electrification, and its applications to methane reforming, cracking reactions, CO₂ valorization, and transient process operation are then reviewed. Advantages and disadvantages are critically addressed in terms of efficiency, potential for scale-up and possibility of retrofitting. The current challenges in the development of advanced electrified processes as well as the opportunities of next generation electrification techniques are discussed.</p>","PeriodicalId":29804,"journal":{"name":"ACS Engineering Au","volume":"4 1","pages":"4–21"},"PeriodicalIF":0.0,"publicationDate":"2023-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsengineeringau.3c00045","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135590165","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Semiautomated Experiments to Accelerate the Design of Advanced Battery Materials: Combining Speed, Low Cost, and Adaptability","authors":"Eric McCalla*,&nbsp;","doi":"10.1021/acsengineeringau.3c00037","DOIUrl":"10.1021/acsengineeringau.3c00037","url":null,"abstract":"<p >A number of methodologies are currently being exploited in order to dramatically increase the composition space explored in the design of new battery materials. This is proving necessary as commercial Li-ion battery materials have become increasingly high-performing and complex. For example, commercial cathode materials have quinary compositions with a sixth element in the coating, while a very large number of contenders are still being considered for solid electrolytes, with most of the periodic table being at play. Furthermore, the promise of accelerated design by computation and machine learning (ML) are encouraging, but they both ultimately require large amounts of quality experimental data either to fill in holes left by the computations or to be used to improve the ML models. All of this leads researchers to increase experimental throughputs. This perspective focuses on semiautomated experimental approaches where automation is only utilized in key steps where absolutely necessary in order to overcome bottlenecks while minimizing costs. Such workflows are more widely accessible to research groups as compared to fully automated systems, such that the current perspective may be useful to a wide community. The most essential steps in automation are related to characterization, with X-ray diffraction being a key bottleneck. By analyzing published workflows of both semi- and fully automated workflows, it is found herein that steps handled by researchers during the synthesis are not prohibitive in terms of overall throughput and may lead to greater flexibility, making more synthesis routes possible. Examples will be provided in this perspective of workflows that have been optimized for anodes, cathodes, and electrolytes in Li batteries, the vast majority of which are also suitable for battery technologies beyond Li.</p>","PeriodicalId":29804,"journal":{"name":"ACS Engineering Au","volume":"3 6","pages":"391–402"},"PeriodicalIF":0.0,"publicationDate":"2023-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsengineeringau.3c00037","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135774689","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Decarbonization of Agriculture: The Greenhouse Gas Impacts and Economics of Existing and Emerging Climate-Smart Practices","authors":"Kamila Kazimierczuk*,&nbsp;Sarah E. Barrows*,&nbsp;Mariefel V. Olarte and Nikolla P. Qafoku,&nbsp;","doi":"10.1021/acsengineeringau.3c00031","DOIUrl":"10.1021/acsengineeringau.3c00031","url":null,"abstract":"<p >The worldwide emphasis on reducing greenhouse gas (GHG) emissions has increased focus on the potential to mitigate emissions through climate-smart agricultural practices, including regenerative, digital, and controlled environment farming systems. The effectiveness of these solutions largely depends on their ability to address environmental concerns, generate economic returns, and meet supply chain needs. In this Review, we summarize the state of knowledge on the GHG impacts and profitability of these three existing and emerging farming systems. Although we find potential for CO₂ mitigation in all three approaches (depending on site-specific and climatic factors), we point to the greater level of research covering the efficacy of regenerative and digital agriculture in tackling non-CO₂ emissions (i.e., N₂O and CH₄), which account for the majority of agriculture’s GHG footprint. Despite this greater research coverage, we still find significant methodological and data limitations in accounting for the major GHG fluxes of these practices, especially the lifetime CH₄ footprint of more nascent climate-smart regenerative agriculture practices. Across the approaches explored, uncertainties remain about the overall efficacy and persistence of mitigation─particularly with respect to the offsetting of soil carbon sequestration gains by N₂O emissions and the lifecycle emissions of controlled environment agriculture systems compared to traditional systems. We find that the economic feasibility of these practices is also system-specific, although regenerative agriculture is generally the most accessible climate-smart approach. Robust incentives (including carbon credit considerations), investments, and policy changes would make these practices more financially accessible to farmers.</p>","PeriodicalId":29804,"journal":{"name":"ACS Engineering Au","volume":"3 6","pages":"426–442"},"PeriodicalIF":0.0,"publicationDate":"2023-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsengineeringau.3c00031","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135818123","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Role of Fe Complexes as Initiators in the Oxidative Degradation of Amine Resins for CO2 Capture: Molecular Modeling and Experimental Results Compared","authors":"Wim Buijs*,&nbsp;","doi":"10.1021/acsengineeringau.3c00042","DOIUrl":"10.1021/acsengineeringau.3c00042","url":null,"abstract":"<p >CO₂ capture is an emerging technology to reduce the effects of CO₂ emissions on the atmosphere. Amine resins could play an important role to realize this goal not as a storage material but as an option to produce highly concentrated CO₂ streams which can be used further in the chain. Air oxidation is a major point of concern with respect to the operational lifetime of the resins and its economic viability. The oxidation of the resins follows the so-called Basic Autoxidation Scheme or Free Radical Chain Autoxidation scheme which consists of three steps: (1) Initiation, (2) Propagation, and (3) Termination. From both bioinorganic chemistry and oxidation catalysis, it is known that Initiation of Free Radical Chain Autoxidation is the step with the highest activation energy. In the limiting case, Initiation occurs at high temperature via H-abstraction by O₂ itself. Experimentally obtained activation barriers on oxidative degradation for Branched Polyethylene Imine and Lewatit R VP OC 1065 are 135.0 and 122.7 kJ/mol, respectively. The computational values for Branched Polyethylene Imine and Lewatit R VP OC 1065 are 133.2 and 117.5 kJ/mol, respectively. Transition metal ions like Fe(II)/Fe(III) play an important role in Initiation, leading to much lower activation barriers. Two plausible types of Initiation with Fe(II)/Fe(III) were investigated by comparing previously published experimental findings with newly obtained computational results. The two mechanisms are (1) Outer Sphere Electron Transfer by Fe(III) and (2) Dioxygen Activation by Fe(II). It was found that the Outer Sphere Electron Transfer mechanism is very unlikely as no applicable exothermic reaction between Fe(III) complexes and an amine resin model could be determined. Dioxygen Activation by Fe(II) complexes of primary amines in Branched PolyEthylene Imine, most likely, is responsible for the Initiation of oxidative degradation of amine resins under Direct Air Capture CO₂ process conditions. The computational activation barrier for Dioxygen Activation of a Branched Polyethylene Imine model is 68.6 kJ/mol. The latter is much lower than the experimentally obtained activation barriers for Branched Polyethylene Imine and Lewatit R VP OC 1065 in their limiting cases. Molecular Modeling was able to make a clear distinction between the various initiation processes. This provides an improved understanding of oxidative degradation of Branched Polyethylene Imine and Lewatit R VP OC 1065 in general. It also provides an outlook to the application of Polyethylene Imine resins in Direct Air Capture CO₂ processes. The upfront removal of all possible initiators should lead to drastically increased lifetimes. From the activation barrier of Branched Polyethylene Imine as determined experimentally and computationally, a lifetime of approximately 5 years between 30 and 50 °C seems possible under ideal process conditions.</p>","PeriodicalId":29804,"journal":{"name":"ACS Engineering Au","volume":"4 1","pages":"112–124"},"PeriodicalIF":0.0,"publicationDate":"2023-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsengineeringau.3c00042","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135819406","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Desorption Strategies and Reusability of Biopolymeric Adsorbents and Semisynthetic Derivatives in Hydrogel and Hydrogel Composites Used in Adsorption Processes","authors":"Fabiola Alcalde-Garcia,&nbsp;Shiv Prasher,&nbsp;Serge Kaliaguine,&nbsp;Jason Robert Tavares and Marie-Josée Dumont*,&nbsp;","doi":"10.1021/acsengineeringau.3c00022","DOIUrl":"10.1021/acsengineeringau.3c00022","url":null,"abstract":"<p >Adsorption is a promising technique for the removal of persistent contaminants, since it is a relatively cheap process with low energy requirements and does not produce secondary contamination. However, the large-scale implementation of an adsorption process usually involves a dual column process for either pressure swing or temperature swing operations. Therefore, the reusability of adsorbents is a key characteristic to consider and evaluate but is often overlooked during the development of new materials. To be reused, the adsorbent should successfully release the contaminant by a desorption or regeneration step without compromising the chemical and physical stability of the matrix. The efficiency of desorption/regeneration methods depends greatly on the chemical characteristics of the contaminants, the nature of the adsorbents, and the adsorption mechanisms responsible for the adsorbent–adsorbate interactions. This review focuses on the desorption strategies that have been used for the regeneration of biobased hydrogels and hydrogel composites, materials that have been successfully applied in the adsorption of wastewater contaminants. The strategies can be divided into chemical and physical methods. The chemical methods include the use of desorption agents, photocatalytic oxidation, and CO₂ bubbling; and the physical methods include thermal and ultrasonic treatments. These regeneration strategies have shown different efficiencies as well as specific advantages and drawbacks that need to be considered to select the most suitable method for a specific application.</p>","PeriodicalId":29804,"journal":{"name":"ACS Engineering Au","volume":"3 6","pages":"443–460"},"PeriodicalIF":0.0,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsengineeringau.3c00022","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135271506","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of pH Value on the Electrical Properties of PEDOT:PSS-Based Fiber Mats","authors":"Prerana Rathore,&nbsp; and ,&nbsp;Jessica D. Schiffman*,&nbsp;","doi":"10.1021/acsengineeringau.3c00044","DOIUrl":"10.1021/acsengineeringau.3c00044","url":null,"abstract":"<p >Nanofiber mats containing poly(3,4-ethylenedioxythiophene) (PEDOT) hold potential for use in wearable electronic applications. Unfortunately, the use of PEDOT is often limited by the acidic nature of polystyrenesulfonate (PSS), a common dispersant for PEDOT. In this study, we explored the impact of increasing the pH value of PEDOT:PSS/poly(vinyl alcohol) (PVA) precursors on the morphological and electrical properties of the resultant electrospun fibers. Specifically, electrospun nanofibers were analyzed using scanning electron microscopy, bright-field microscopy, and two-point probe measurements. We discovered that neutral and even slightly basic PEDOT:PSS/PVA precursors could be electrospun without affecting the resultant electrical properties. While cross-linking effectively stabilized the fibers, their electrical properties decreased after exposure to solutions with pH values between 5 and 11, as well as with agitated soap washing tests. Additionally, we report that the fiber mats maintained their stability after more than 3000 cycles of voltage application. These findings suggest that PEDOT:PSS-based fibers hold potential for use in wearable textile and sensor applications, where long-term durability is needed.</p>","PeriodicalId":29804,"journal":{"name":"ACS Engineering Au","volume":"3 6","pages":"527–536"},"PeriodicalIF":0.0,"publicationDate":"2023-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsengineeringau.3c00044","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135870387","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Recent Progress and Perspective of the Electrochemical Conversion of Carbon Dioxide to Alcohols","authors":"Alamelu Kaliyaperumal,&nbsp;Pooja Gupta,&nbsp;Yadavalli Satya Sivaram Prasad,&nbsp;Aravind Kumar Chandiran and Raghuram Chetty*,&nbsp;","doi":"10.1021/acsengineeringau.3c00030","DOIUrl":"10.1021/acsengineeringau.3c00030","url":null,"abstract":"<p >Since the industrial revolution, energy demand has increased, resulting in an increase in the atmospheric carbon dioxide concentration. Increasing CO₂ concentration contributes to global warming and climate change. Strategies to alleviate CO₂ emissions by reducing fossil fuel usage and replacing them with renewable energy sources have been devised to resolve this issue. In addition, there are several ways to reduce atmospheric CO₂ concentrations including capture, utilization, and sequestration (CCUS). Electrochemical conversion of CO₂ is a value-added approach to reducing carbon dioxide emissions as well as producing valuable chemicals, feedstocks, and building blocks. In this review, we report on the electrochemical reduction of CO₂ to alcohols and the progress made over the past five years. Alcohols are critical liquid fuels with a higher energy density, ease of storage, and transportation. Herein, we discuss the possible mechanisms for converting CO₂ to alcohols and various electrocatalysts employed for this conversion. Detailed studies compared the performances of the electrocatalysts based on the faradaic efficiency, current density, product selectivity, and stability. Furthermore, various types of electrochemical devices that can be used for the conversion of CO₂ to alcohol are also discussed. Finally, the challenges and perspectives for further research are presented.</p>","PeriodicalId":29804,"journal":{"name":"ACS Engineering Au","volume":"3 6","pages":"403–425"},"PeriodicalIF":0.0,"publicationDate":"2023-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsengineeringau.3c00030","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135216032","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Vision 2050: Reaction Engineering Roadmap","authors":"Praveen Bollini,&nbsp;Moiz Diwan,&nbsp;Pankaj Gautam,&nbsp;Ryan L. Hartman,&nbsp;Daniel A. Hickman*,&nbsp;Martin Johnson,&nbsp;Motoaki Kawase,&nbsp;Matthew Neurock,&nbsp;Gregory S. Patience,&nbsp;Alan Stottlemyer,&nbsp;Dionisios G. Vlachos and Benjamin Wilhite,&nbsp;","doi":"10.1021/acsengineeringau.3c00023","DOIUrl":"10.1021/acsengineeringau.3c00023","url":null,"abstract":"<p >This perspective provides the collective opinions of a dozen chemical reaction engineers from academia and industry. In this sequel to the “Vision 2020: Reaction Engineering Roadmap,” published in 2001, we provide our opinions about the field of reaction engineering by addressing the current situation, identifying barriers to progress, and recommending research directions in the context of four industry sectors (basic chemicals, specialty chemicals, pharmaceuticals, and polymers) and five technology areas (reactor system selection, design and scale-up, chemical mechanism development and property estimation, catalysis, nonstandard reactor types, and electrochemical systems). Our collective input in this report includes numerous recommendations regarding research needs in the field of reaction engineering in the coming decades, including guidance for prioritizing efforts in workforce development, measurement science, and computational methods. We see important roles for reaction engineers in the plastics circularity challenge, decarbonization of processes, electrification of chemical reactors, conversion of batch processes to continuous processes, and development of intensified, dynamic reaction processes.</p>","PeriodicalId":29804,"journal":{"name":"ACS Engineering Au","volume":"3 6","pages":"364–390"},"PeriodicalIF":0.0,"publicationDate":"2023-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsengineeringau.3c00023","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135461893","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Energy Efficiency and Techno-Economic Analysis of a Thermochemical Energy Storage System by Using a Fluidized Bed Reactor Integrated with a Steam Rankine Cycle of a Biomass Power Plant","authors":"Takahito Yasui,&nbsp;Masahiro Aoki,&nbsp;Takayuki Uchino and Chihiro Fushimi*,&nbsp;","doi":"10.1021/acsengineeringau.3c00029","DOIUrl":"10.1021/acsengineeringau.3c00029","url":null,"abstract":"<p >A thermochemical heat storage system using Ca(OH)₂/CaO in a fluidized bed reactor (FBR) is integrated with a biomass power plant of a steam Rankine cycle (SRC) as one of the Carnot battery systems that are expected to provide renewable electricity highly flexibly. This study utilizes the proposed fluidized bed model under the nonsteady state operation to evaluate the energy efficiency and cost by varying the fluidized bed configuration and the power generation capacities. In addition, the performances of the SRC and those of the organic Rankine cycle (ORC) were compared, and the fuel cost reduction by the biomass savings was considered. The levelized cost of storage (LCOS) of the SRC in the base case (6.25 MW_e, bed volume = 100 m³, bed height/diameter ratio = 4, FBR inlet gas velocity = 0.087 m/s) was 0.804 and 0.197 USD/kWh_e when the charging electricity cost was 0.100 and 0 USD/kWh_e, respectively. The charging electricity cost has a dominant effect on the LCOS. The stored energy efficiency and the round-trip efficiency were 58.2 and 13.7% (without biomass saving), respectively, and the net power generation was 1247.3 MWh_e/year. The effect of fluidized bed volume, bed height/diameter ratio, and power generation capacity of the SRC has a slight influence on the energy efficiency and LCOS. However, the gas velocity in the FBR has a substantial influence on the net energy generation and LCOS. In the case that power generation capacity is 3 MWe and the charging electricity cost is 0 USD/kWh_e, the LCOS is 0.204 USD/kWh_e (SRC) and 0.520 USD/kWh_e (ORC), respectively, indicating that SRC has a cost advantage for a 3 MW_e-class power plant. This is because SRC has higher power generation efficiencies (24.3%) than that of the ORC (11.4%), generating more electricity from the stored heat. The effect of biomass saving on LCOS was 0.026–0.053 USD/kWh_e (SRC) and 0.096 USD/kWh_e (ORC). Increase of power generation efficiency and/or effective utilization of exhaust heat from the turbine is important to increase energy efficiency and decrease LCOS.</p>","PeriodicalId":29804,"journal":{"name":"ACS Engineering Au","volume":"3 6","pages":"498–511"},"PeriodicalIF":0.0,"publicationDate":"2023-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsengineeringau.3c00029","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135567621","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Hierarchical Computational Screening of Quantum Metal–Organic Framework Database to Identify Metal–Organic Frameworks for Volatile Organic-Compound Capture from Air","authors":"Goktug Ercakir,&nbsp;Gokhan Onder Aksu,&nbsp;Cigdem Altintas and Seda Keskin*,&nbsp;","doi":"10.1021/acsengineeringau.3c00039","DOIUrl":"10.1021/acsengineeringau.3c00039","url":null,"abstract":"<p >The design and discovery of novel porous materials that can efficiently capture volatile organic compounds (VOCs) from air are critical to address one of the most important challenges of our world, air pollution. In this work, we studied a recently introduced metal–organic framework (MOF) database, namely, quantum MOF (QMOF) database, to unlock the potential of both experimentally synthesized and hypothetically generated structures for adsorption-based <i>n</i>-butane (C₄H₁₀) capture from air. Configurational Bias Monte Carlo (CBMC) simulations were used to study the adsorption of a quaternary gas mixture of N₂, O₂, Ar, and C₄H₁₀ in QMOFs for two different processes, pressure swing adsorption (PSA) and vacuum-swing adsorption (VSA). Several adsorbent performance evaluation metrics, such as C₄H₁₀ selectivity, working capacity, the adsorbent performance score, and percent regenerability, were used to identify the best adsorbent candidates, which were then further studied by molecular simulations for C₄H₁₀ capture from a more realistic seven-component air mixture consisting of N₂, O₂, Ar, C₄H₁₀, C₃H₈, C₃H₆, and C₂H₆. Results showed that the top five QMOFs have C₄H₁₀ selectivities between 6.3 × 10³ and 9 × 10³ (3.8 × 10³ and 5 × 10³) at 1 bar (10 bar). Detailed analysis of the structure–performance relations showed that low/mediocre porosity (0.4–0.6) and narrow pore sizes (6–9 Å) of QMOFs lead to high C₄H₁₀ selectivities. Radial distribution function analyses of the top materials revealed that C₄H₁₀ molecules tend to confine close to the organic parts of MOFs. Our results provided the first information in the literature about the VOC capture potential of a large variety and number of MOFs, which will be useful to direct the experimental efforts to the most promising adsorbent materials for C₄H₁₀ capture from air.</p>","PeriodicalId":29804,"journal":{"name":"ACS Engineering Au","volume":"3 6","pages":"488–497"},"PeriodicalIF":0.0,"publicationDate":"2023-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsengineeringau.3c00039","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135252274","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}