Hamed Hoorijani, Yi Ouyang, Geraldine J Heynderickx, Kevin M Van Geem
{"title":"Data across the scales: data-driven multiphase flow reactor modeling","authors":"Hamed Hoorijani, Yi Ouyang, Geraldine J Heynderickx, Kevin M Van Geem","doi":"10.1016/j.coche.2025.101193","DOIUrl":"10.1016/j.coche.2025.101193","url":null,"abstract":"<div><div>Multiphase flow reactors are fundamental to industrial processes, but they remain challenging to model due to their inherently multiscale dynamics. While experiments and traditional physics-based models have advanced our understanding, their cost and complexity limit the study of large-scale systems and applications. Data-driven modeling has emerged as a promising alternative, enabling efficient prediction of transport–reaction phenomena across scales. This review categorizes state-of-the-art approaches into three main groups: reduced order models that simplify high-fidelity simulations, hybrid physics-data approaches that couple data models with physics-based simulations, and fully data-driven frameworks that leverage operator-learning and neural surrogates. Particular emphasis is placed on cross-scale learning for developing data models, as well as on emerging architectures such as PINN-based frameworks, neural operators, and transformer-inspired GPT models. Challenges in data availability, interpretability, and geometry transfer are discussed, along with future opportunities for reactor digitalization, adaptive control, and decarbonization through multiscale integration of data-driven models.</div></div>","PeriodicalId":292,"journal":{"name":"Current Opinion in Chemical Engineering","volume":"50 ","pages":"Article 101193"},"PeriodicalIF":6.8,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145412647","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Editorial overview: Transforming water technologies in the United States: Insights from the National Alliance for Water Innovation","authors":"Jeffrey R. McCutcheon , Meagan Mauter","doi":"10.1016/j.coche.2025.101180","DOIUrl":"10.1016/j.coche.2025.101180","url":null,"abstract":"","PeriodicalId":292,"journal":{"name":"Current Opinion in Chemical Engineering","volume":"50 ","pages":"Article 101180"},"PeriodicalIF":6.8,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145060992","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Photocatalytic slurry reactor for hydrogen production via water splitting","authors":"Hugo de Lasa, Angelo Escudero Romero","doi":"10.1016/j.coche.2025.101179","DOIUrl":"10.1016/j.coche.2025.101179","url":null,"abstract":"<div><div>This article reviews the performance of a photocatalytic Photo-CREC Water-II unit powered by near-UV, or alternatively by visible light, for hydrogen production via water splitting. The radiation equation and its solution are established via a Monte Carlo (MC) method, with simulations being validated experimentally with macroscopic radiation balances. A mesoporous anatase matrix with added palladium photocatalyst with good fluidizability properties is synthesized. The photocatalyst performance is evaluated using QYs (quantum yields) and PTEFs (photocatalytic thermodynamic efficiency factors). It is shown that the TiO<sub>2</sub>–noble metal photocatalyst displays, in Photo-CREC Water-II using near-UV and ethanol as a scavenger, QYs and PTEFs of 0.35 and 0.247, respectively. The reported results pave the way for establishing the irradiation, the photocatalyst loading, the ethanol scavenger concentration, and the pH operating conditions required in an upscaled slurry Photo-CREC Water-II reactor, for producing commercially significant amounts of H<sub>2</sub>.</div></div>","PeriodicalId":292,"journal":{"name":"Current Opinion in Chemical Engineering","volume":"50 ","pages":"Article 101179"},"PeriodicalIF":6.8,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145020725","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Direct air capture: recent progress in materials, equipment, and process engineering","authors":"Yongxin Hu , Xingyang Li , Teng Zhou","doi":"10.1016/j.coche.2025.101197","DOIUrl":"10.1016/j.coche.2025.101197","url":null,"abstract":"<div><div>The direct air capture (DAC) technology possesses transformative potential for achieving negative emissions. However, challenges such as massive energy consumption, low capture efficiency, and supply chain concerns have impeded their large-scale implementation. Process Systems Engineering (PSE) is expected to address these challenges and bridge existing gaps. This paper first conducts a bibliometric analysis of 1171 DAC-related research papers published between 2015 and 2025. We then classify recent representative DAC studies through the lens of PSE. Afterwards, we discuss the role of PSE methods and tools in material design, equipment retrofitting, process optimization, and system integration across molecular, unit, and process scales. Finally, we point out future research opportunities and challenges in cross-scale modeling and optimization, multisystem integration, and flexible design for varying DAC conditions.</div></div>","PeriodicalId":292,"journal":{"name":"Current Opinion in Chemical Engineering","volume":"50 ","pages":"Article 101197"},"PeriodicalIF":6.8,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145516573","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Extraction of noble metals and rare earth elements using plants","authors":"Helga Kovacs","doi":"10.1016/j.coche.2025.101192","DOIUrl":"10.1016/j.coche.2025.101192","url":null,"abstract":"<div><div>Noble metals (NMs) and rare earth elements (REEs) are becoming increasingly crucial in modern industry, particularly in green high-tech applications. As demand for these valuable metals continues to surge, their natural reserves are being depleted. Therefore, recovery of high-value metals from secondary minerals is essential for sustainable development. Phytomining has emerged as a sustainable approach for recovering NMs and REEs from alternative resources, offering a promising and sustainable solution for the production of these valuable metals. This study provides a glimpse of the overall phytoextraction-enrichment-extraction concept, with a particular focus on the final stage of extraction to reclaim NMs and REEs from bio-ores. Although phytomining has been effectively implemented for Ni across various scales, its application to NMs and REEs remains in its early stages. Within the phytoextraction-enrichment-extraction chain, the extraction phase plays a critical role in reclaiming these valuable elements. However, research on extracting NMs and REEs from biomass residues is currently scarce. This gap of knowledge likely arises from the novelty of the field, presenting both significant challenges and promising opportunities for further study. Moreover, existing extraction techniques have largely relied on pyrometallurgical and hydrometallurgical methods, both of which pose environmental concerns and entail high operational costs. Therefore, it is essential to investigate and advance eco-friendly, innovative techniques, with a particular focus on bio-metallurgy, to efficiently recover NMs and REEs from biomass ashes.</div></div>","PeriodicalId":292,"journal":{"name":"Current Opinion in Chemical Engineering","volume":"50 ","pages":"Article 101192"},"PeriodicalIF":6.8,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145324347","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Maoyuan Liao , Leilei Xiang , Yu Wang , Yuhao Fu , Jean D Harindintwali , Xin Jiang , Martin Elsner , Matthias C Rillig , Fang Wang
{"title":"Microplastics and antibiotics in agricultural soil: mechanisms and implications of co-contamination","authors":"Maoyuan Liao , Leilei Xiang , Yu Wang , Yuhao Fu , Jean D Harindintwali , Xin Jiang , Martin Elsner , Matthias C Rillig , Fang Wang","doi":"10.1016/j.coche.2025.101181","DOIUrl":"10.1016/j.coche.2025.101181","url":null,"abstract":"<div><div>The co-contamination of agricultural soils by microplastics (MPs), antibiotics, and antibiotic resistance genes (ARGs) is an emerging environmental concern with significant ecological and public health implications. This review explores the sources, interactions, and consequences of MPs and antibiotics/ARGs co-occurrence in soil systems. Agricultural practices, such as manure application, wastewater irrigation, and sewage sludge amendment, are primary contributors to this co-contamination. MPs not only serve as physical vectors but also actively interact with antibiotics and ARGs through processes like adsorption, aging, and biofilm formation, enhancing the emergence and dissemination of resistance genes. These interactions disrupt soil physicochemical properties and microbial communities, impairing soil health and reducing crop productivity. Furthermore, the accumulation of MPs and ARGs in edible plants raises concerns about human exposure through the food chain. Emerging evidence links such exposure to health risks, including metabolic, cardiovascular, neurological, and gastrointestinal disorders. Understanding the mechanisms underlying this co-contamination is critical for informing risk assessments and guiding mitigation strategies to protect soil ecosystems and public health.</div></div>","PeriodicalId":292,"journal":{"name":"Current Opinion in Chemical Engineering","volume":"50 ","pages":"Article 101181"},"PeriodicalIF":6.8,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145099647","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Jacob W Toney , Aaron G Garrison , Weiliang Luo , Roland G St. Michel , Sukrit Mukhopadhyay , Heather J Kulik
{"title":"Exploring beyond experiment: generating high-quality datasets of transition metal complexes with quantum chemistry and machine learning","authors":"Jacob W Toney , Aaron G Garrison , Weiliang Luo , Roland G St. Michel , Sukrit Mukhopadhyay , Heather J Kulik","doi":"10.1016/j.coche.2025.101189","DOIUrl":"10.1016/j.coche.2025.101189","url":null,"abstract":"<div><div>Machine learning (ML) approaches enable screening of the vast chemical space of transition metal complexes (TMCs) at faster speeds than either experimental approaches or <em>ab initio</em> calculations, but their quality is highly dependent on the reference data used. Existing TMC datasets often leverage experimental structures, which biases methods trained on this data away from reactive configurations. Calculating properties of these TMCs also introduces challenges of spin and oxidation state assignment. Recent work on generating hypothetical TMCs with realistic connectivity and geometry has demonstrated promise to extend datasets beyond experimental structures, especially when combined with ML approaches to identify complexes with desirable properties. Experimental measurements would be ideal to train and/or test these models but are often scarce for TMCs, especially for those that are catalytically active. Thus, properties calculated with electronic structure theory are a popular alternative choice for training ML models. However, TMCs are challenging for many conventional electronic structure methods, and few benchmark datasets exist to assess which methods are most reliable and cost-effective. Many of the recommended methods are computationally demanding, leading to the use of neural network potentials as surrogate models for large-scale screening. By utilizing emerging tools for TMC structure generation and suitable electronic structure methods, increasingly high-quality datasets will be curated to enhance the predictive power of ML approaches to discover novel TMCs, including in the development of neural network potentials. By more accurately predicting TMC properties, promising and practical candidates for catalysis, photosensitizers, molecular devices, and medicine will be identified.</div></div>","PeriodicalId":292,"journal":{"name":"Current Opinion in Chemical Engineering","volume":"50 ","pages":"Article 101189"},"PeriodicalIF":6.8,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217613","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Editorial overview: Microplastics and nanoplastics in the environment: progress and prospects","authors":"Nisha Singh , Damià Barceló , Kirpa Ram , Julien Gigault","doi":"10.1016/j.coche.2025.101196","DOIUrl":"10.1016/j.coche.2025.101196","url":null,"abstract":"","PeriodicalId":292,"journal":{"name":"Current Opinion in Chemical Engineering","volume":"50 ","pages":"Article 101196"},"PeriodicalIF":6.8,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145516445","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Seo-Yul Kim , Hannah E Holmes , Matthew J Realff , Christopher W Jones , Ryan P Lively
{"title":"Two keys to scalable direct air capture: water management and contactor productivity","authors":"Seo-Yul Kim , Hannah E Holmes , Matthew J Realff , Christopher W Jones , Ryan P Lively","doi":"10.1016/j.coche.2025.101198","DOIUrl":"10.1016/j.coche.2025.101198","url":null,"abstract":"<div><div>Amine-based solid sorbent direct air capture (DAC) systems face two primary cost drivers: water management and contactor productivity. Water desorption during the regeneration step in temperature vacuum swing adsorption (TVSA) imposes significant energy penalties, while water uptake during regeneration in steam-assisted systems leads to substantial water losses. These penalties remain underexplored, particularly in steam-based processes, and are compounded by the limited availability of reliable CO<sub>2</sub>/H<sub>2</sub>O selectivity data under DAC conditions. More targeted efforts at the material level are needed to enhance CO<sub>2</sub>/H<sub>2</sub>O selectivity without sacrificing CO<sub>2</sub> capacity. On the productivity side, most DAC research has focused on sorbent materials, leaving contactor design comparatively underdeveloped. A critical gap remains in understanding how geometric parameters, such as channel width, wall thickness, and pattern spacing in complex architectures, govern key contactor productivity drivers like sorbent loading, pressure drop, mass transfer, and heat transfer. This gap has hindered the development of generalized contactor design principles for high productivity and low-cost DAC. While 3D printing and related technologies now enable increasingly complex contactor geometries, their potential cannot be realized without this foundational understanding. Moreover, trade-offs between structural complexity and manufacturing scalability are rarely quantified, making it difficult to evaluate the techno-economic viability of advanced contactor architectures. This opinion highlights the need to move beyond sorbent-centered design toward an integrated, multiscale approach that spans sorbent, contactor, and process levels for improved water management and contactor productivity in scalable DAC systems.</div></div>","PeriodicalId":292,"journal":{"name":"Current Opinion in Chemical Engineering","volume":"50 ","pages":"Article 101198"},"PeriodicalIF":6.8,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145516572","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}