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Experimental analysis on density field of supercritical CO2 flow in a converging-diverging channel by fast interferometer technique 快速干涉仪技术对会聚-发散通道中超临界CO2流动密度场的实验分析
IF 4.4 3区 工程技术 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-12-09 DOI: 10.1016/j.supflu.2025.106870
Huimei Wang , Zi Xu , Lin Chen
The density field distribution of supercritical CO₂ (sCO₂) has been investigated through a visualization experiment of a converging-diverging channel by high-speed interferometer technique. The density fields of three phase-state processes (pseudo-liquid, trans-pseudo-critical, and pseudo-gas) under two inlet temperatures were quantitatively analyzed in this study. It has been found that the density decreases rapidly in the converging section, reaches a minimum near the throat region, and then recovers gradually in the expansion section. In the pseudo-liquid region, as the inlet pressure approaches the pseudo-critical line, the density variation becomes more pronounced compared to the pseudo-critical and pseudo-gas regions. Although the absolute value of relative density change increases with the increase of pressure difference, the flow exhibits stronger instability near the critical point under a pressure difference of 3800 Pa due to parametric sensitivity. Transient analysis reveals dynamic flow details, with high-density irregular clusters predominantly forming in the converging section. Notably, when the inlet temperature deviates from the critical point, the pseudo-gas region displays enhanced time-dependent density fluctuations, accompanied by more distinct transient response characteristics.
利用高速干涉仪技术,对超临界CO₂(sCO₂)的密度场分布进行了研究。定量分析了两种进口温度下伪液体、跨伪临界和伪气体三种相态过程的密度场。发现密度在收敛段迅速下降,在喉部附近达到最小值,然后在膨胀段逐渐恢复。在伪液体区,随着进口压力接近伪临界线,密度变化比伪临界区和伪气体区更为明显。相对密度变化绝对值随着压差的增大而增大,但在压差为3800 Pa时,由于参数敏感性,在临界点附近流动表现出较强的不稳定性。瞬态分析揭示了动态流动的细节,高密度的不规则簇主要形成于收敛段。值得注意的是,当进口温度偏离临界点时,伪气体区随时间的密度波动增强,瞬态响应特征更加明显。
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引用次数: 0
Supercritical CO₂ extraction of Withania frutescens essential oils: Box-behnken RSM optimization, antifungal, antioxidant activities and molecular docking insights 苦参精油的超临界co2萃取:box-behnken RSM优化、抗真菌、抗氧化活性及分子对接见解
IF 4.4 3区 工程技术 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-12-05 DOI: 10.1016/j.supflu.2025.106869
Abderrahman Makaoui , Abdelmonaem Talhaoui , Hamza Bouakline , Ridouan El Yousfi , Kaoutar Aboukhalid , Abdessadek Essadek , Abdelhak Khallou , Ali Elbachiri , Abdesselam Maatougui , Boukherroub Rabah , Mounsef Neffa
This research aims to enhance the extraction process of essential oils from Withania frutescens through the use of supercritical CO₂ (scCO2) in combination with Box-Behnken response surface methodology (RSM). The optimized extraction parameters identified were 200 bar, 50 °C, and a duration of 180 min, resulting in a maximum yield of 14.66 %. Gas chromatography-mass spectrometry (GC-MS) analysis identified the main bioactive components, including thymol (about 40.45 %) and caryophyllene oxide (about 52.93 %). The extracted essential oils showed notable antifungal properties against Alternaria alternata, achieving an inhibition rate of 63.7 % at a concentration of 1.5 mg/mL, along with significant antioxidant activity, as indicated by low IC50 value (∼1 mg/mL). Molecular docking studies revealed stable interactions between γ-terpinene and thymol with fungal target proteins, confirming their antifungal effectiveness observed in experiments. These results underscore the potential of W. frutescens essential oils as a sustainable alternative to synthetic fungicides, holding promise for valuable applications in both agricultural and pharmaceutical sectors.
本研究旨在利用超临界二氧化碳(scCO2)技术结合Box-Behnken响应面法(RSM),提高威氏挥发油的提取工艺。优化后的提取工艺条件为200 bar,温度50℃,提取时间180 min,最大得率为14.66 %。气相色谱-质谱(GC-MS)分析鉴定出其主要活性成分为百里香酚(约40.45 %)和石竹烯氧化物(约52.93 %)。提取的精油显示出显著的抗真菌特性,在1.5 mg/mL浓度下,抑制率为63.7 %,并具有显著的抗氧化活性,其IC50值较低(~ 1 mg/mL)。分子对接研究表明,γ-萜烯和百里香酚与真菌靶蛋白具有稳定的相互作用,证实了实验中观察到的抗真菌作用。这些结果强调了木香精油作为合成杀菌剂的可持续替代品的潜力,在农业和制药领域都有有价值的应用前景。
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引用次数: 0
Processing window modification in PEEK through CO2 plasticization: Towards hierarchical additive manufacturing 通过CO2塑化改性PEEK的加工窗口:迈向分层增材制造
IF 4.4 3区 工程技术 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-12-05 DOI: 10.1016/j.supflu.2025.106866
Lucía Doyle , Juan Pedro Fernández-Blázquez , Carlos González
Poly(ether ether ketone) (PEEK) is a benchmark high-performance thermo- plastic, yet its high melting temperature, rapid crystallization kinetics, and narrow processing window severely constrain advanced manufacturing, especially additive manufacturing (AM). Here we demonstrate that dissolved CO2 provides a powerful route to overcome these limitations through its plasticization effects. Dynamic mechanical analysis reveals a substantial 46 °C depression in Tg upon CO2 saturation, together with a broadening of the transition regime from 20 °C to 60 °C, effectively widening PEEK’s processability window. This enables extrusion temperatures to be reduced by 20 °C. Moreover, CO2 saturation induces up to threefold volume expansion during extrusion, with coarse cellular morphologies of approximately 100 µm. By coupling thermal plasticization with controlled foaming, this work lays the groundwork for CO2-assisted PEEK processing strategies that enable processing at lower temperatures while introducing hierarchical architectures. These advances open new pathways for foam-based additive manufacturing of PEEK, expanding its design space for lightweight, high-performance applications in aerospace, medical, and beyond.
聚醚醚酮(PEEK)是一种基准的高性能热塑性塑料,但其较高的熔融温度、快速的结晶动力学和狭窄的加工窗口严重限制了先进制造,特别是增材制造(AM)。在这里,我们证明了溶解的二氧化碳通过其塑化效应提供了克服这些限制的有力途径。动态力学分析显示,当CO2饱和时,Tg显著降低46°C,同时转变范围从20°C扩大到60°C,有效地扩大了PEEK的可加工性窗口。这使得挤出温度降低了20°C。此外,在挤压过程中,CO2饱和诱导了高达三倍的体积膨胀,细胞形态粗糙,约为100 µm。通过将热塑化与可控发泡相结合,这项工作为二氧化碳辅助PEEK加工策略奠定了基础,该策略可以在引入分层结构的同时在较低温度下进行加工。这些进步为PEEK的泡沫增材制造开辟了新的途径,扩大了其在航空航天、医疗等领域的轻量化、高性能应用的设计空间。
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引用次数: 0
Selective extraction and structural conversion of nutmeg-derived aromatics via subcritical water extraction technique 亚临界水萃取技术对肉豆蔻衍生芳烃的选择性萃取及结构转化
IF 4.4 3区 工程技术 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-12-04 DOI: 10.1016/j.supflu.2025.106868
Jin-Mi Park, Min-Jung Ko
The extraction characteristics of six aromatic compounds present in nutmeg were investigated using subcritical water extraction (SWE), at 110–200 ℃ for 5–20 min. All aromatic compounds exhibited higher yields at elevated temperatures because of increased solubility resulting from the decreased dielectric constant of subcritical water. The possibility of structural conversion due to hydrothermal decomposition and isomerization at approximately 190–200 ℃ was confirmed. Eugenol, trans-isoeugenol, cis-isoeugenol, and methoxyeugenol yields under the optimal SWE conditions exceeded those obtained using conventional extraction methods at relatively lower temperatures. In contrast, methyleugenol and myristicin yields were higher for solvent extraction (acetone, ethanol, and methanol) and supercritical fluid extraction. These results are based on the differences in the polarity and thermal stability of the compounds. Therefore, SWE effectively extracts thermally stable components from nutmeg while limiting the extraction of methyleugenol and myristicin. This highlights that SWE is efficient for selectively extracting thermally stable compounds.
采用亚临界水萃取法(SWE),在110 ~ 200℃、5 ~ 20 min条件下,研究了肉豆蔻中6种芳香族化合物的提取特性。所有芳香族化合物在高温下都表现出更高的产率,因为亚临界水的介电常数降低导致溶解度增加。在约190 ~ 200℃的温度下,证实了水热分解和异构化导致结构转化的可能性。在最佳SWE条件下,丁香酚、反式异丁香酚、顺式异丁香酚和甲氧基丁香酚的提取率均高于常规提取方法。相比之下,溶剂萃取(丙酮、乙醇和甲醇)和超临界流体萃取的甲基丁香酚和肉豆蔻素得率更高。这些结果是基于化合物的极性和热稳定性的差异。因此,SWE有效地提取了肉豆蔻中的热稳定成分,同时限制了甲基丁香酚和肉豆蔻素的提取。这表明SWE可以有效地选择性地提取热稳定化合物。
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引用次数: 0
Data-driven modeling of wax solubility in supercritical carbon dioxide and ethane systems 超临界二氧化碳和乙烷系统中蜡溶解度的数据驱动建模
IF 4.4 3区 工程技术 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-12-03 DOI: 10.1016/j.supflu.2025.106867
Mohamed Riad Youcefi , Saad Alatefi , Menad Nait Amar , Ahmad Alkouh
Wax precipitation can present a persistent challenge in natural gas systems, leading to blockages, reduced flow efficiency, and costly interruptions across production, transportation, and processing units. Understanding and predicting the solubility of paraffin waxes in supercritical gases, such as CO2 and ethane, is crucial to managing these flow assurance issues. However, conventional experimental techniques, while accurate, are resource-intensive and time-consuming. Similarly, traditional thermodynamic models often struggle with generalization when applied to complex multi-variable systems, particularly under varying operational conditions. In response to these limitations, this study explores the potential of advanced data-driven techniques to model wax solubility more efficiently and accurately. Three intelligent algorithms, including Extreme Trees (ET), Multi-Layer Perceptron optimized with Levenberg–Marquardt Algorithm (MLP-LMA) and Bayesian Regularization (MLP-BR), were trained and tested on a comprehensive experimental dataset that includes pressure, temperature, and critical temperatures of both the gas phase and solid wax compounds. Among these, the MLP-LMA model emerged as the top performer, achieving an outstanding prediction accuracy with an RMSE of 53.7729 and an R2 of 0.9996. Further validation through trend analysis and XAI techniques (SHapley Additive exPlanations) confirmed the model’s ability to capture underlying physical patterns and variable importance. Leverage diagnostics also indicated strong statistical reliability, with only 1.98 % of observations classified as potential outliers. Beyond predictive accuracy, the model holds significant promise for real-world deployment. Its integration into industrial flow assurance systems could enable rapid solubility estimation, support operational decisions, reduce downtime, and optimize the design of wax management strategies in CO2 and ethane-rich systems.
在天然气系统中,蜡沉淀是一个持续存在的挑战,它会导致堵塞,降低流动效率,并导致生产、运输和处理单元的成本中断。了解和预测石蜡在超临界气体(如CO2和乙烷)中的溶解度,对于处理这些流动保证问题至关重要。然而,传统的实验技术虽然准确,但资源密集且耗时。同样,传统的热力学模型在应用于复杂的多变量系统时,特别是在不同的操作条件下,往往难以泛化。针对这些限制,本研究探索了先进的数据驱动技术的潜力,以更有效、更准确地模拟蜡的溶解度。三种智能算法,包括极端树(ET)、利用Levenberg-Marquardt算法(MLP-LMA)优化的多层感知器(Multi-Layer Perceptron)和贝叶斯正则化(MLP-BR),在包括气相和固体蜡化合物的压力、温度和临界温度在内的综合实验数据集上进行了训练和测试。其中,MLP-LMA模型表现最好,预测精度突出,RMSE为53.7729,R2为0.9996。通过趋势分析和XAI技术(SHapley Additive explanation)的进一步验证,证实了该模型能够捕捉潜在的物理模式和可变的重要性。杠杆诊断也显示出很强的统计可靠性,只有1.98 %的观察值被归类为潜在的异常值。除了预测的准确性之外,该模型还对实际部署具有重要意义。将其集成到工业流程保证系统中,可以实现快速溶解度估计,支持操作决策,减少停机时间,并优化富CO2和乙烷系统中蜡管理策略的设计。
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引用次数: 0
Zeolitic imidazolate framework-8 coating in supercritical carbon dioxide for novel membranes design and the supercritical bridge phenomenon 沸石咪唑酯框架-8涂层在超临界二氧化碳中的新型膜设计和超临界桥现象
IF 4.4 3区 工程技术 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-12-01 DOI: 10.1016/j.supflu.2025.106864
Ashika Dilshani Wackwella Gamage , Hanin Samara , Ewa Lorenc-Grabowska , Mahmoodzia Zamaninia , Ewelina Ksepko , Irena Zizovic
The study investigates Zeolitic imidazolate framework-8 (ZIF-8) coating with adipic dihydrazide (ADH) using supercritical carbon dioxide (scCO2), with the aim of designing composite membranes that exhibit improved homogeneity and compatibility between the polymer and filler. Two high pressure techniques were applied to modify ZIF-8 particles, comprising supercritical solvent impregnation (SSI) that avoids the usage of any organic solvent, and supercritical assisted impregnation (SAI) in the presence of either water or DMF as a solvent for ADH. The effects of pure scCO2 on ZIF-8 and its high-pressure hydrolysis were also investigated. The ZIF-8 modification was followed by FTIR, XRD, TGA, BET, and SEM methods. Cellulose acetate-based composite membranes were prepared using modified and pristine ZIF-8 and characterized by SEM/FIB and for hydrogen permeation. The results revealed that the coating of ZIF-8 by SAI and DMF as a solvent for ADH affected the structure of ZIF-8 least. Interestingly, despite the low solubility of ADH in scCO2, the SSI was successful due to the high affinity of ADH toward ZIF-8, demonstrating a supercritical bridge phenomenon. However, the process affected the BET surface area, particle morphology, and porosity. Composite membranes prepared with a modified filler showed improved homogeneity and reduced hydrogen permeation, qualifying for further studies on the separation of gas mixtures containing hydrogen and carbon dioxide.
本研究利用超临界二氧化碳(scCO2)对己二酰二肼(ADH)包覆沸石咪唑酸骨架-8 (ZIF-8)进行了研究,目的是设计出具有更好的聚合物和填料之间的均匀性和相容性的复合膜。采用了两种高压技术来修饰ZIF-8颗粒,包括避免使用任何有机溶剂的超临界溶剂浸渍(SSI)和在水或DMF作为ADH溶剂存在下的超临界辅助浸渍(SAI)。研究了纯scCO2对ZIF-8及其高压水解的影响。采用FTIR、XRD、TGA、BET和SEM等方法对ZIF-8进行了改性。采用改性的ZIF-8制备了醋酸纤维素基复合膜,并对其进行了SEM/FIB表征和氢渗透表征。结果表明,SAI和DMF作为ADH的溶剂对ZIF-8的结构影响最小。有趣的是,尽管ADH在scCO2中的溶解度很低,但由于ADH对ZIF-8的高亲和力,SSI成功了,证明了超临界桥现象。然而,该工艺影响了BET的表面积、颗粒形态和孔隙率。用改性填料制备的复合膜表现出更好的均匀性和降低的氢渗透,为进一步研究含氢和二氧化碳的气体混合物的分离提供了条件。
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引用次数: 0
From spent coffee residues to sustainable packaging: Zein-based active films produced via supercritical impregnation 从废咖啡渣到可持续包装:通过超临界浸渍生产的基于玉米蛋白的活性薄膜
IF 4.4 3区 工程技术 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-12-01 DOI: 10.1016/j.supflu.2025.106865
Stefania Mottola , Emanuela Drago , Federica Montella , Giuseppe Firpo , Roberta Campardelli , Iolanda De Marco
The reuse of residues from the agri-food industry for the development of active food packaging represents a sustainable alternative that has gained increasing attention in recent years. In this work, active zein films were produced by impregnating them with a multicomponent extract derived from spent coffee grounds – a rich natural source of antioxidants, polyphenols, and other bioactive components – via a sustainable supercritical carbon dioxide technique. This process offers a novel and eco-friendly approach to loading bioactive multicomponent extracts onto biodegradable films. The extracts were obtained via high-pressure and temperature extraction (HPTE), while the zein films were produced using either solvent casting (ZCAS) or electrospinning (ZELC). Supercritical impregnation was employed to load a multicomponent extract into zein films. Process parameters such as temperature and contact time were optimized to maximize impregnation efficiency. The loading, quantified using caffeine as a reference compound, was 0.64 mg caffeine/g film for ZCAS and 0.93 mg caffeine/g film for ZELC. The impregnated zein films exhibited enhanced light barrier properties and antioxidant activity, as confirmed by 2,2-diphenyl-1-picrylhydrazyl (DPPH) analysis, indicating their potential as sustainable, active, and eco-friendly packaging materials. Moreover, the use of spent coffee grounds as a source of active ingredients, combined with zein as the film matrix, provides a novel upcycling strategy. This dual-function approach aligns with current efforts to enhance food system sustainability through innovations in material science and waste valorisation.
利用农业食品工业的残留物开发活性食品包装代表了一种可持续的替代方案,近年来得到了越来越多的关注。在这项工作中,活性玉米蛋白薄膜是通过可持续的超临界二氧化碳技术,用从废咖啡渣中提取的多组分提取物浸渍而成的,咖啡渣是抗氧化剂、多酚和其他生物活性成分的丰富天然来源。该工艺提供了一种新颖而环保的方法,将生物活性多组分提取物装载到可生物降解的薄膜上。采用高压高温萃取法(HPTE)提取玉米蛋白,溶剂铸造法(ZCAS)或静电纺丝法(ZELC)制备玉米蛋白膜。采用超临界浸渍法将多组分提取物装入玉米蛋白膜中。优化了浸渍温度和浸渍时间等工艺参数,使浸渍效率最大化。以咖啡因作为参比化合物进行定量,ZCAS的负载为0.64 mg咖啡因/g膜,ZELC的负载为0.93 mg咖啡因/g膜。经2,2-二苯基-1-吡啶酰肼(DPPH)分析证实,浸渍玉米蛋白薄膜具有增强的光阻隔性能和抗氧化活性,表明其具有作为可持续、活性和环保包装材料的潜力。此外,使用废咖啡渣作为活性成分的来源,结合玉米蛋白作为薄膜基质,提供了一种新的升级回收策略。这种双重功能的方法与目前通过材料科学和废物增值方面的创新来提高粮食系统可持续性的努力相一致。
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引用次数: 0
Enhancing sterilization efficacy: Evaluating bacterial resistance to supercritical CO2 提高灭菌效果:评价细菌对超临界CO2的抗性
IF 4.4 3区 工程技术 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-11-29 DOI: 10.1016/j.supflu.2025.106863
J.S. Zhang , A. Mouahid , C. Crampon , Z.S. Xu , N. Neumann , F. Temelli , M.G. Gänzle , E. Badens
Sterilization using supercritical CO₂ (scCO₂) can be conducted at relatively low temperatures but additive-assisted treatments are often required for the complete inactivation of dried resistant strains. Such treatments have not been validated across a panel of relevant target microorganisms. This study aimed to investigate the bacterial reduction of 16 bacterial strains with known resistance to diverse environmental stressors. The selection included strains of Escherichia coli and Bacillus spp. that are highly resistant to wet heat, the heat resistant Geobacillus stearothermophilus, strains of Salmonella with exceptional resistance to dry heat, and Klebsiella pneumoniae isolates from chlorinated wastewater. Treatment of desiccated cells or endospores with scCO2 at 11 MPa and 40 °C with 200 H2O2 reduced cell counts of most strains by more than 6 log10 (cfu / mL) but cell counts of G. stearothermophilus, Salmonella and K. pneumoniae were reduced by 1 to 4 log10 (cfu / mL). Addition of 200 ppm and 400 ppm peracetic acid increased treatment lethality; treatment with scCO2 at 11 MPa and 40 °C in the presence of 200 H2O2 and 400 ppm peracetic acid reduced cell counts of all strains by more than 6 log10 (cfu / mL). In conclusion, treatment with scCO2 at 11 MPa and 40 °C in the presence of H2O2 and peracetic acid reduces cell counts of resistant target microorganisms. This is particularly relevant for the sterilization of implantable and reusable medical devices and serves as a suitable alternative for sterilizing devices that contain heat-sensitive polymers.
使用超临界CO₂(scCO₂)的灭菌可以在相对较低的温度下进行,但通常需要添加剂辅助处理才能完全灭活干燥的抗性菌株。这些治疗方法尚未在一组相关目标微生物中得到验证。本研究旨在研究16种已知对不同环境胁迫具有抗性的细菌菌株的细菌减少情况。选择的菌株包括对湿热具有高度抗性的大肠杆菌和芽孢杆菌,耐热的嗜脂热地杆菌,对干热具有特殊抗性的沙门氏菌菌株,以及从氯化废水中分离的肺炎克雷伯菌。在11 MPa和40℃条件下,用200 H2O2处理干燥的细胞或内生孢子,使大多数菌株的细胞计数减少6 log10 (cfu / mL)以上,而嗜脂热链球菌、沙门氏菌和肺炎克雷伯菌的细胞计数减少1 ~ 4 log10 (cfu / mL)。加入200 ppm和400 ppm的过氧乙酸可提高处理致死率;在200 H2O2和400 ppm过氧乙酸存在下,scCO2在11 MPa和40°C条件下处理,使所有菌株的细胞计数减少6 log10 (cfu / mL)以上。综上所述,在H2O2和过氧乙酸存在的情况下,在11 MPa和40°C条件下用scCO2处理可减少耐药目标微生物的细胞计数。这与植入式和可重复使用医疗器械的灭菌特别相关,并可作为含有热敏聚合物的灭菌设备的合适替代方案。
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引用次数: 0
Dense membranes for the recovery of solutes from supercritical CO2: A review 从超临界CO2中回收溶质的致密膜研究进展
IF 4.4 3区 工程技术 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-11-24 DOI: 10.1016/j.supflu.2025.106847
Ana Paula Kaucz, Dihia Chabni, Jean-Stéphane Condoret, Jean-Christophe Remigy, Séverine Camy
This review provides a comprehensive and updated analysis of the use of dense polymeric membranes with supercritical carbon dioxide (SC-CO2) processes, with the target of the recovery of solutes solubilized in SC-CO2 for energy savings. Based on a systematic literature review, this work categorizes membrane applications into three main operational scenarios, each defined by distinct solute-CO2-membrane interactions. These scenarios are used as a guiding framework to evaluate membrane materials, process configurations, and performance metrics such as permeance, selectivity, and energy efficiency. Both rubbery and glassy polymers are discussed, with emphasis on their behavior under SC-CO2 conditions, including plasticization, swelling, and long-term stability. Advanced strategies for mitigating CO2-induced membrane degradation and enhancing separation performance are also addressed. Although promising, the integration of dense membranes in SC-CO2 systems remains limited by the lack of long-term performance data and by challenges in scaling up to industrial applications. This review not only summarizes current knowledge but also identifies research gaps and provides perspectives for future developments in this emerging field.
本文综述了超临界二氧化碳(SC-CO2)工艺对致密聚合物膜的应用进行了全面和最新的分析,其目标是回收在SC-CO2中溶解的溶质以节省能源。基于系统的文献综述,本研究将膜的应用分为三种主要的操作场景,每种场景都由不同的溶质-二氧化碳-膜相互作用定义。这些场景被用作评估膜材料、工艺配置和性能指标(如渗透率、选择性和能源效率)的指导框架。讨论了橡胶和玻璃聚合物,重点讨论了它们在SC-CO2条件下的行为,包括塑化,膨胀和长期稳定性。还讨论了减轻二氧化碳诱导的膜降解和提高分离性能的先进策略。尽管前景很好,但由于缺乏长期性能数据和扩大工业应用的挑战,SC-CO2系统中致密膜的集成仍然受到限制。本文不仅总结了目前的知识,还指出了研究差距,并为这一新兴领域的未来发展提供了展望。
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引用次数: 0
Molecular dynamics study on the Widom Line of binary mixture of methane and oxygen system 甲烷-氧二元混合物的分子动力学研究
IF 4.4 3区 工程技术 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-11-24 DOI: 10.1016/j.supflu.2025.106851
Erxing Ren , Xiaoyu Yao , Zhi Yang , Qiaoyan Dong , Jun Shen
Liquid oxygen/liquid methane rockets are currently one of the most mature technologies among heavy-lift launch vehicles. However, the combustion of methane and oxygen is a complex transcritical process. The fluid crosses the Widom line can lead to heat transfer deterioration, thereby affecting the stability of combustion. This paper uses molecular dynamics (MD) simulations to calculate the Widom line of the methane-oxygen binary mixture with component changes and investigates the changes in microscopic structure of the mixture as it crosses the Widom line. The results of radial distribution function (RDF) indicate that the second peak exists in the liquid-like region, and when the binary mixture crosses the Widom line into the gas-like region, the second peaks of both components disappear simultaneously. This research findings provide a method for identifying the Widom line of binary mixtures and assist in engineering the identification of regions where heat transfer deterioration occurs during supercritical processes.
液氧/液态甲烷火箭是目前重型运载火箭中技术最成熟的运载火箭之一。然而,甲烷和氧气的燃烧是一个复杂的跨临界过程。流体越过智能线会导致传热恶化,从而影响燃烧的稳定性。本文采用分子动力学(MD)模拟计算了组分变化的甲烷-氧二元混合物的wiom线,并研究了混合物越过wiom线时微观结构的变化。径向分布函数(RDF)结果表明,第二峰存在于类液区,当二元混合物越过Widom线进入类气区时,两组分的第二峰同时消失。该研究结果为二元混合物的智能线识别提供了一种方法,并有助于在工程上识别超临界过程中发生传热恶化的区域。
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引用次数: 0
期刊
Journal of Supercritical Fluids
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