Green Chemical Engineering最新文献

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IF 7.6 Q1 ENGINEERING, CHEMICAL

Green Chemical Engineering

Pub Date : 2025-10-31 DOI: 10.1016/S2666-9528(25)00090-1

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IF 7.6 Q1 ENGINEERING, CHEMICAL

Green Chemical Engineering

Pub Date : 2025-10-31 DOI: 10.1016/S2666-9528(25)00081-0

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OFC: Outside Front Cover OFC：外封面

IF 7.6 Q1 ENGINEERING, CHEMICAL

Green Chemical Engineering

Pub Date : 2025-08-30 DOI: 10.1016/S2666-9528(25)00064-0

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Outside Back Cover 外封底

IF 7.6 Q1 ENGINEERING, CHEMICAL

Green Chemical Engineering

Pub Date : 2025-08-30 DOI: 10.1016/S2666-9528(25)00072-X

引用次数: 0

A multiscale investigation combining thermodynamic modeling and molecular dynamics study on CO2 capture with [N1111][Triz]-H2O solvent [N1111][Triz]-H2O溶剂捕集CO2的热力学模型与分子动力学研究

IF 7.6 Q1 ENGINEERING, CHEMICAL

Green Chemical Engineering

Pub Date : 2025-07-01 DOI: 10.1016/j.gce.2025.06.008

Haichuan Yin , Yan Xu , Xiaochun Zhang , Xu Wang , Peng Yang , Guoxiong Zhan , Yinge Bai , Zhenlei Zhang , Xiangping Zhang

The urgent need to mitigate anthropogenic CO₂ emissions has driven the development of energy-efficient carbon capture systems. This study investigated a [N₁₁₁₁][Triz]-H₂O hybrid solvent for CO₂ capture using integrated experimental and computational approaches. A multiscale methodology combining thermodynamic analysis, phase equilibrium measurements, and molecular dynamics (MD) simulations was employed to elucidate the absorption mechanisms and the composition-property relationships. The thermodynamic analysis, incorporating Henry's law, the non-random two-liquid (NRTL) model for activity coefficients, the Redlich-Kwong equation, and reaction equilibrium constraints, accurately predicted the gas-liquid equilibrium (GLE) behavior, achieving an R² of 99.1% and an average absolute relative deviation (AARD) of 7.76%. The [N₁₁₁₁][Triz]-H₂O hybrid solvent exhibits exceptional CO₂ absorption performance, with a capacity of 0.25 mol/mol (at 313.15 K and 0.025 MPa for w_IL = 80%), attributed to synergistic physical-chemical interactions. MD simulations reveal the dynamic CO₂ absorption process in [N₁₁₁₁][Triz]-H₂O hybrid solvents: CO₂ molecules preferentially accumulate at the gas-liquid interface before gradually diffusing into the bulk phase. Increasing the [N₁₁₁₁][Triz] content enhances CO₂ absorption capacity by providing more interaction sites, while water modulates interfacial behavior and diffusion kinetics. This research provides in-depth insights into the absorption behaviors of [N₁₁₁₁][Triz]-H₂O hybrid solvents for CO₂, offering theoretical support for the development of efficient CO₂ capture solvents and highlighting its potential for industrial implementation.

减少人为二氧化碳排放的迫切需要推动了节能碳捕获系统的发展。本研究采用实验与计算相结合的方法研究了[N1111][Triz]-H2O混合溶剂对CO2的捕集效果。采用热力学分析、相平衡测量和分子动力学（MD）模拟相结合的多尺度方法来阐明吸收机理和组成-性质关系。热力学分析结合亨利定律、活度系数非随机双液（NRTL）模型、Redlich-Kwong方程和反应平衡约束，准确预测了气液平衡（GLE）行为，R2为99.1%，平均绝对相对偏差（AARD）为7.76%。[N1111][Triz]-H2O混合溶剂表现出优异的CO2吸收性能，在313.15 K和0.025 MPa （wIL = 80%）条件下，由于物理化学相互作用的协同作用，其CO2吸收容量为0.25 mol/mol。MD模拟揭示了CO2在[N1111][Triz]-H2O混合溶剂中的动态吸收过程：CO2分子优先在气液界面积聚，然后逐渐扩散到体相。增加[N1111][Triz]含量通过提供更多的相互作用位点来提高CO2的吸收能力，而水调节界面行为和扩散动力学。本研究深入了解了[N1111][Triz]-H2O混合溶剂对CO2的吸收行为，为开发高效的CO2捕集溶剂提供了理论支持，并突出了其工业应用潜力。

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Sustainable hybrid photo/electro-enzyme systems for CO2 conversion 可持续的光/电-酶混合系统用于二氧化碳转化

IF 7.6 Q1 ENGINEERING, CHEMICAL

Green Chemical Engineering

Pub Date : 2025-06-21 DOI: 10.1016/j.gce.2025.06.006

Wanrong Dong , Jinde Cai , Qimei Sun , Likun Luan , Xiuling Ji , Shaojuan Zeng , Yuhong Huang

Carbon dioxide (CO₂), as an abundant and renewable carbon feedstock, holds immense potential for sustainable biomanufacturing. However, natural carbon fixation pathways, such as the Calvin-Benson-Bassham (CBB) cycle and the reverse tricarboxylic acid (rTCA) cycle, suffer from intrinsic limitations, including low catalytic efficiency, high adenosine triphosphate (ATP) consumption, and oxygen sensitivity. Recent advances in synthetic biology and metabolic engineering have pioneered artificial pathways (e.g., the crotonyl-CoA/ethylmalonyl-CoA/hydroxybutyryl-CoA (CETCH) cycle) that bypass central metabolism, achieving higher fixation rates with reduced ATP consumption. Concurrently, photocatalytic and electrocatalytic systems have emerged as complementary strategies to address cofactor dependency and CO₂ activation thermodynamic barriers. This review summarizes breakthroughs in (i) rational design for CO₂ conversion pathway optimization, (ii) photocatalysis, and (iii) electrocatalysis for CO₂ activation and cofactor regeneration. By integrating these disciplines, synergistic systems achieve unprecedented efficiency in converting CO₂ to Cn compounds (e.g., ethanol, glyoxylate, sugar, and starch) and establish a foundation for scalable carbon-negative biotechnologies. However, challenges remain, including enzyme denaturation under operational stresses, inefficiencies in multi-enzyme cascades due to kinetic mismatches, and the need for sustainable metrics to ensure net-negative carbon footprints. Future research should prioritize material innovation, CO₂ assimilation system integration, and optimization to unlock higher efficiency CO₂ conversion, aligning with global decarbonization goals while producing high-value chemicals.

二氧化碳作为一种丰富的可再生碳原料，在可持续生物制造中具有巨大的潜力。然而，自然的碳固定途径，如Calvin-Benson-Bassham （CBB）循环和反三羧酸（rTCA）循环，存在固有的局限性，包括催化效率低、三磷酸腺苷（ATP）消耗高、氧敏感性高。合成生物学和代谢工程的最新进展开创了绕过中枢代谢的人工途径（例如，巴丁酰辅酶a /乙基丙二酰辅酶a /羟丁基辅酶a （CETCH）循环），在减少ATP消耗的同时实现更高的固定率。同时，光催化和电催化系统已经成为解决辅因子依赖和二氧化碳激活热力学障碍的互补策略。本文综述了在CO2转化途径优化的合理设计、CO2活化与辅因子再生的光催化、CO2活化与辅因子再生的电催化等方面的突破。通过整合这些学科，协同系统在将二氧化碳转化为Cn化合物（如乙醇、乙醛酸盐、糖和淀粉）方面实现了前所未有的效率，并为可扩展的负碳生物技术奠定了基础。然而，挑战仍然存在，包括操作压力下的酶变性，由于动力学不匹配导致的多酶级联效率低下，以及需要可持续的指标来确保净负碳足迹。未来的研究应优先考虑材料创新、二氧化碳同化系统集成和优化，以解锁更高效率的二氧化碳转化，与全球脱碳目标保持一致，同时生产高价值化学品。

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引用次数: 0

The investigation of the reaction mechanism of CO2 in HMDA/DEEA and EAE/1DMA2P aqueous solution systems CO2在HMDA/DEEA和EAE/1DMA2P水溶液体系中的反应机理研究

IF 7.6 Q1 ENGINEERING, CHEMICAL

Green Chemical Engineering

Pub Date : 2025-06-16 DOI: 10.1016/j.gce.2025.06.003

Can Lv, Yimin Deng, Dongfang Zhao, Miyi Li, Helei Liu

Revealing the reaction mechanism of CO₂ absorption by mixed amine solutions can provide theoretical guidance for establishing complex kinetic models. This study investigated the CO₂ capture mechanisms of blended amine systems, specifically 1,6-hexamethyl diamine (HMDA)-N,N-diethylethanolamine (DEEA) and 2-(ethylamino)ethanol (EAE)-1-dimethylamino-2-propanol (1DMA2P), utilizing ¹³C nuclear magnetic resonance (NMR) spectroscopy and quantum mechanical calculations. The ¹³C NMR analysis identified the formation and conversion of species during CO₂ absorption, while quantum calculations elucidated the reaction energetics. The results indicate that tertiary amines (DEEA or 1DMA2P) facilitate CO₂ absorption by promoting the desorption of protonated primary amines (HMDA or EAE), thereby enhancing the absorption rate. This research provides insights into the role of tertiary amines in blended systems, guiding the development of efficient and low-energy amine solvents for CO₂ capture.

揭示混合胺溶液吸收CO2的反应机理，可为建立复杂动力学模型提供理论指导。本研究利用13C核磁共振（NMR）和量子力学计算研究了混合胺体系，特别是1,6-六甲二胺(HMDA)- n， n -二乙基乙醇胺（DEEA）和2-（乙胺）乙醇(EAE)-1-二甲氨基-2-丙醇（1DMA2P）的CO2捕获机制。13C核磁共振分析确定了CO2吸收过程中物质的形成和转化，量子计算阐明了反应的能量学。结果表明，叔胺（DEEA或1DMA2P）通过促进质子化伯胺（HMDA或EAE）的解吸来促进CO2的吸收，从而提高吸收率。本研究提供了对叔胺在混合体系中的作用的见解，指导了用于CO2捕获的高效和低能量胺溶剂的开发。

引用次数: 0

Unique compounds functionalized with three-membered cyclic structures 具有三元环结构的独特化合物

IF 7.6 Q1 ENGINEERING, CHEMICAL

Green Chemical Engineering

Pub Date : 2025-06-16 DOI: 10.1016/j.gce.2025.06.005

Yuan Yao , Yingying Cao , Long Liu , Yanqiang Zhang

Three-membered cyclic compounds are a fascinating class of compounds: they have the maximum torsional and angular strain (sp³ hybridization but bond angles deviate from 109°28’), and possess unique physical and chemical properties. A lot of effort has been devoted to their synthesis and applications in recent years. This review provides an overview of various synthesis strategies for three-membered cyclic compounds, and summarizes the proposed reaction mechanisms and key issues such as structure-property relationships through specific examples. Meanwhile, the advantages and disadvantages of different synthesis strategies were discussed, including the recently developed electrochemical synthesis methods. Finally, the prospects and challenges for further scientific research and practical applications of three-membered cyclic compounds were emphasized. The summary of three-membered cyclic compounds is beneficial for the development and utilization of novel functionalized molecules.

三元环化合物是一类令人着迷的化合物：它们具有最大的扭转和角应变（sp3杂化，但键角偏离109°28′），并具有独特的物理和化学性质。近年来，人们对它们的合成和应用进行了大量的研究。本文综述了三元环类化合物的各种合成策略，并通过具体实例总结了所提出的反应机理和结构-性能关系等关键问题。同时，讨论了不同合成策略的优缺点，包括最近发展起来的电化学合成方法。最后，对三元环类化合物的进一步科学研究和实际应用提出了展望和挑战。对三元环类化合物的研究综述有助于开发和利用新型功能化分子。

引用次数: 0

Molecular-level imaging of hydrogen-bonded organic frameworks by cryogenic low-dose electron microscopy 低温低剂量电子显微镜下氢键有机框架的分子水平成像

IF 7.6 Q1 ENGINEERING, CHEMICAL

Green Chemical Engineering

Pub Date : 2025-06-08 DOI: 10.1016/j.gce.2025.06.004

Yikuan Liu , Yanbin Chen , Liwei Xia , Shuo Zhang, Zhangnan Zhong, Liwei Wang, Yujie Huang, Xinru Jiang, Mengru Bu, Qunfeng Zhang, Xiaonian Li, Yihan Zhu

The fundamental problems associated with structural inhomogeneities of hydrogen-bonded organic frameworks (HOFs), such as surface terminations and host-guest heterostructures that govern their functionalities and growth mechanisms, remain a critical gap in knowledge. This arises from the lack of advanced real-space structural characterization tools with molecular precision. By leveraging state-of-the-art cryogenic low-dose electron microscopy, this work overcomes the beam damage limitations of traditional techniques and elucidates the crystal structures, surface terminations, and host-guest structures of HOFs at molecular-level. Real-space observations confirm lateral crystal growth consistent with the terrace-ledge-kink (TLK) model, but deviate from the classical monomer-addition mechanism. Instead, we propose a nonclassical cooperative multisite monomer-addition mechanism, where simultaneous monomer addition at both framework and guest sites eventually drives crystal faceting.

与氢键有机框架（HOFs）结构不均质性相关的基本问题，如控制其功能和生长机制的表面末端和主客体异质结构，仍然是一个关键的知识缺口。这源于缺乏先进的具有分子精度的实空间结构表征工具。通过利用最先进的低温低剂量电子显微镜，这项工作克服了传统技术的光束损伤限制，并在分子水平上阐明了hof的晶体结构、表面末端和主客体结构。实空间观测证实了横向晶体生长符合梯田-边缘-扭结（TLK）模型，但偏离了经典的单体加成机制。相反，我们提出了一种非经典的合作多位点单体添加机制，其中在框架和客体位点同时添加单体最终驱动晶体饰面。

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引用次数: 0

Unlocking deep eutectic solvent knowledge through a large language model-driven framework and an interactive AI agent 通过大型语言模型驱动框架和交互式AI代理解锁深度共晶溶剂知识

IF 7.6 Q1 ENGINEERING, CHEMICAL

Green Chemical Engineering

Pub Date : 2025-06-06 DOI: 10.1016/j.gce.2025.05.006

Xiting Peng , Yi Shen Tew , Kai Zhao , Chi Wang , Ren'ai Li , Shanying Hu , Xiaonan Wang

Artificial intelligence (AI) is playing an important role in advancing green chemical engineering, while the lack of data remains a primary challenge in many fields. Deep eutectic solvents (DESs) are a promising alternative to traditional organic solvents. However, the exploration of new DES formulations has long been constrained by trial-and-error research methods, a preference for familiar formulations, and a lack of easily accessible DES databases. This study proposes a framework driven by large language models (LLMs) for accurately and efficiently extracting data in the DES field, accelerating knowledge discovery. By coordinating LLMs and tools through predefined code paths, we extracted 34,027 data records and 9,215 unique DES formulations from 14,602 research articles, achieving an accuracy of over 90%, thereby creating a comprehensive domain knowledge base. An LLM-driven interactive agent has been deployed on an online platform, further facilitating access to this structured data and enabling researchers to overcome data limitations and accelerate the discovery of new DES formulations.

人工智能（AI）在推进绿色化学工程中发挥着重要作用，而缺乏数据仍然是许多领域的主要挑战。深共晶溶剂（DESs）是一种很有前途的有机溶剂替代品。然而，对新的DES配方的探索长期以来一直受到试错研究方法、对熟悉配方的偏好以及缺乏易于访问的DES数据库的限制。本研究提出了一个由大型语言模型（llm）驱动的框架，用于准确、高效地提取DES领域的数据，加速知识发现。通过协调llm和工具通过预定义的代码路径，我们从14,602篇研究文章中提取了34,027条数据记录和9,215个独特的DES公式，实现了90%以上的准确率，从而创建了一个全面的领域知识库。一个法学硕士驱动的交互式代理已经部署在一个在线平台上，进一步促进了对这些结构化数据的访问，使研究人员能够克服数据限制，加速发现新的DES配方。

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Green Chemical Engineering

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