Journal of Supercritical Fluids最新文献_第10页

Molecular dynamics study with COMPASS II forcefield on nucleation and growth mechanism of sodium chloride in supercritical water 基于COMPASS II力场的分子动力学研究氯化钠在超临界水中成核和生长机理

IF 3.9 3区工程技术

Journal of Supercritical Fluids Pub Date : 2023-07-28 DOI: 10.1016/j.supflu.2023.106053

Xujun Li , Jingli Sun , Xueying Wei , Linhu Li , Hui Jin , Liejin Guo

引用次数: 0

Applications of machine learning in supercritical fluids research 机器学习在超临界流体研究中的应用

IF 3.9 3区工程技术

Journal of Supercritical Fluids Pub Date : 2023-07-25 DOI: 10.1016/j.supflu.2023.106051

Lucien Roach , Gian-Marco Rignanese , Arnaud Erriguible , Cyril Aymonier

{"title":"Applications of machine learning in supercritical fluids research","authors":"Lucien Roach , Gian-Marco Rignanese , Arnaud Erriguible , Cyril Aymonier","doi":"10.1016/j.supflu.2023.106051","DOIUrl":"https://doi.org/10.1016/j.supflu.2023.106051","url":null,"abstract":"<div>Machine learning has seen increasing implementation as a predictive tool in the chemical and physical sciences in recent years. It offers a route to accelerate the process of scientific discovery through a computational data-driven approach. Whilst machine learning is well established in other fields, such as pharmaceutical research, it is still in its infancy in supercritical fluids research, but will likely accelerate dramatically in coming years. In this review, we present a basic introduction to machine learning and discuss its current uses by supercritical fluids researchers. In particular, we focus on the most common machine learning applications; including: (1) The estimation of the thermodynamic properties of supercritical fluids. (2) The estimation of solubilities, miscibilities, and extraction yields. (3) Chemical reaction optimization. (4) Materials synthesis optimization. (5) Supercritical power systems. (6) Fluid dynamics simulations of supercritical fluids. (7) Molecular simulation of supercritical fluids and (8) Geosequestration of CO2 using supercritical fluids.</div>","PeriodicalId":17078,"journal":{"name":"Journal of Supercritical Fluids","volume":"202 ","pages":"Article 106051"},"PeriodicalIF":3.9,"publicationDate":"2023-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49877093","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Effect of heat transfer on the pressurization, extraction, and depressurization stages of a supercritical CO2 extraction process. 1. Development and validation of the heat transfer model 传热对超临界CO2萃取过程增压、萃取和减压阶段的影响。1. 热传递模型的开发和验证

IF 3.9 3区工程技术

Journal of Supercritical Fluids Pub Date : 2023-07-24 DOI: 10.1016/j.supflu.2023.106046

Felipe R. Toledo, José M. del Valle

{"title":"Effect of heat transfer on the pressurization, extraction, and depressurization stages of a supercritical CO2 extraction process. 1. Development and validation of the heat transfer model","authors":"Felipe R. Toledo, José M. del Valle","doi":"10.1016/j.supflu.2023.106046","DOIUrl":"https://doi.org/10.1016/j.supflu.2023.106046","url":null,"abstract":"<div>We modeled and simulated the heat and mass transfer in the depressurization, pressurization, and extraction stages of a supercritical CO2 extraction process. Parameters of a Nusselt correlation for convective wall-to-fluid heat transfer coefficient were best fitted to experimental temperatures during the depressurization of vessels packed with different materials. Heat transfer in the pressurization and extraction stages was simulated predictively using this correlation and compared with literature laboratory-scale, pressurization, and extraction data. In depressurization, simulated temperature, pressure, and vented mass flow profiles agreed reasonably well with experimental values, as the calculated Mean Absolute Percent Error (MAPE) was 1.8% for the temperature. For pressurization, simulated values of final temperatures and pressures fell within a standard deviation of experimental data, estimating a MAPE of 3.9% for temperature and 5.2% for pressure. In the extraction stage, including radial and axial temperature gradients in the mass transfer model reduced the error (about 2%) of simulated cumulative extraction curves against experimental values compared to those obtained when neglecting radial variations in temperature. These results are significant because they prove that heat transfer phenomena may impact industrial more considerably than laboratory-scale processes.</div>","PeriodicalId":17078,"journal":{"name":"Journal of Supercritical Fluids","volume":"202 ","pages":"Article 106046"},"PeriodicalIF":3.9,"publicationDate":"2023-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49877103","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Key factors for regulation of cell morphology in supercritical CO2 direct rapid depressurization foaming silicone rubber process 超临界CO2直接快速减压发泡硅橡胶工艺中细胞形态调控的关键因素

IF 3.9 3区工程技术

Journal of Supercritical Fluids Pub Date : 2023-07-24 DOI: 10.1016/j.supflu.2023.106036

Tianping Zhang , Shun Yao , Lu Wang , Weijun Zhen , Ling Zhao

引用次数: 1

Preparation and microcellular foaming of crosslinked polyethylene-octene elastomer by ionic modification 离子改性交联聚乙烯-辛烯弹性体的制备及微孔发泡

IF 3.9 3区工程技术

Journal of Supercritical Fluids Pub Date : 2023-07-20 DOI: 10.1016/j.supflu.2023.106035

Feng Zhang , Xiaoli Zhang , Kesong Yu , Kun Li , Junji Hou , Yang Yang , Changyu Shen , Jingbo Chen , Chul B. Park

{"title":"Preparation and microcellular foaming of crosslinked polyethylene-octene elastomer by ionic modification","authors":"Feng Zhang , Xiaoli Zhang , Kesong Yu , Kun Li , Junji Hou , Yang Yang , Changyu Shen , Jingbo Chen , Chul B. Park","doi":"10.1016/j.supflu.2023.106035","DOIUrl":"https://doi.org/10.1016/j.supflu.2023.106035","url":null,"abstract":"<div>Polyethylene-octene elastomer (POE) has the advantages associated with thermoplastics and rubbers, and is therefore widely used in various fields. To achieve better performance, zinc oxide (ZnO) and stearic acid were introduced into maleic anhydride-grafted POE to create ionically crosslinked structures. Owing to these crosslinked structures, the tensile strength and creep resistance of POE were improved. After crosslinking, the viscoelastic properties of the polymer matrix were enhanced, thus stabilizing the cellular structure of the foams prepared by supercritical CO2 foaming. When the foaming condition was 8 MPa and 55 °C, the cell size of the POE-10ZnO foam was reduced from 50 µm to 23 µm, and the cell density was improved by approximately an order of magnitude higher than that of neat POE foam. The cyclic resilience of the foams was also investigated. The results showed that the POE-10ZnO foam exhibited good rebound resilience and high compressive strength.</div>","PeriodicalId":17078,"journal":{"name":"Journal of Supercritical Fluids","volume":"202 ","pages":"Article 106035"},"PeriodicalIF":3.9,"publicationDate":"2023-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49876617","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Supercritical fluid-assisted fabrication of Pt-modified cerium oxide nanozyme based on polymer nanoreactors for peroxidase-like and glucose detection characteristics 基于聚合物纳米反应器的pt修饰氧化铈纳米酶的超临界流体辅助制备及其对过氧化物酶和葡萄糖的检测特性

IF 3.9 3区工程技术

Journal of Supercritical Fluids Pub Date : 2023-07-01 DOI: 10.1016/j.supflu.2023.105915

Ze-Wen Kang , Ze-Zhen Li , Ranjith Kumar Kankala , Shi-Bin Wang , Ai-Zheng Chen

{"title":"Supercritical fluid-assisted fabrication of Pt-modified cerium oxide nanozyme based on polymer nanoreactors for peroxidase-like and glucose detection characteristics","authors":"Ze-Wen Kang , Ze-Zhen Li , Ranjith Kumar Kankala , Shi-Bin Wang , Ai-Zheng Chen","doi":"10.1016/j.supflu.2023.105915","DOIUrl":"https://doi.org/10.1016/j.supflu.2023.105915","url":null,"abstract":"<div>To address the key problems of natural proteases in terms of stability, transportation and storage, this work demonstrates the preparation of a Pt/CeO2 precursor based nanozymes for glucose detection using a user-friendly supercritical CO2 \"nanoreactor\" technique. The optimum parameters in this supercritical fluid (SCF) technology were discussed by using the full-factor design. Through the analysis of the valence states of Pt/CeO2 obtained by the one-step calcination of the precursor, the catalytic mechanism was explored by increasing the Pt0 content at the main catalytic active site. Following Michaelis–Menten theory, the detection limit of glucose sensor is around 11.9 μM in a linear range of 100 μM to 500 μM, better than pure CeO2. Thus, this work demonstrated a rapid, green, and easy approach with controlled preparation of Pt/CeO2 based on the supercritical antisolvent method, providing great potential for the preparation of metal oxide-based nanozyme and rapid colorimetric detection of glucose.</div>","PeriodicalId":17078,"journal":{"name":"Journal of Supercritical Fluids","volume":"198 ","pages":"Article 105915"},"PeriodicalIF":3.9,"publicationDate":"2023-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49871599","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Encapsulation of olive leaf (Olea europaea) extract using solution-enhanced dispersion by supercritical fluids (SEDS) technique 超临界流体(SEDS)溶液增强分散技术包封橄榄叶(Olea europaea)提取物

IF 3.9 3区工程技术

Journal of Supercritical Fluids Pub Date : 2023-07-01 DOI: 10.1016/j.supflu.2023.105922

Andréia Dalla Rosa , Maiara Cristina Secco , Alana Marie De Cezaro , Bruno Fischer , Rogério Luis Cansian , Alexander Junges , Elton Franceschi , Geciane Toniazzo Backes , Eunice Valduga

{"title":"Encapsulation of olive leaf (Olea europaea) extract using solution-enhanced dispersion by supercritical fluids (SEDS) technique","authors":"Andréia Dalla Rosa , Maiara Cristina Secco , Alana Marie De Cezaro , Bruno Fischer , Rogério Luis Cansian , Alexander Junges , Elton Franceschi , Geciane Toniazzo Backes , Eunice Valduga","doi":"10.1016/j.supflu.2023.105922","DOIUrl":"https://doi.org/10.1016/j.supflu.2023.105922","url":null,"abstract":"<div>Olive leaves are considered a byproduct or agroindustry waste, although they contain several bioactive compounds. The objective of this work was to encapsulate olive leaf extract in poly(3-hydroxybutyrate-co-3-hydroxyvalerate) PHBV using the SEDS technique using supercritical CO2 as an antisolvent. The materials were characterized by DSC, SEM, and FTIR, and the stability (antioxidant activity, total phenolic, and total flavonoid) was monitored over time. The highest encapsulation efficiency (EE) was 86.0%. The mean particle size changed from 0.30 to 0.71 µm depending on the experimental condition. The generated particles remained stable about the residual contents of total phenolic and flavonoids in the encapsulated extract, with values greater than 70% on the 210th day. SEDS proved to be an efficient and reliable technique for the encapsulation of active olive leaf compounds in PHBV.</div>","PeriodicalId":17078,"journal":{"name":"Journal of Supercritical Fluids","volume":"198 ","pages":"Article 105922"},"PeriodicalIF":3.9,"publicationDate":"2023-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49871598","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 2

Visualization experiments and piston effect of heat transfer for supercritical carbon dioxide 超临界二氧化碳传热的可视化实验及活塞效应

IF 3.9 3区工程技术

Journal of Supercritical Fluids Pub Date : 2023-07-01 DOI: 10.1016/j.supflu.2023.105905

Haicai Lyu , Han Wang , Yanping Huang , Fenglei Niu , Zhangpeng Guo , Qincheng Bi

{"title":"Visualization experiments and piston effect of heat transfer for supercritical carbon dioxide","authors":"Haicai Lyu , Han Wang , Yanping Huang , Fenglei Niu , Zhangpeng Guo , Qincheng Bi","doi":"10.1016/j.supflu.2023.105905","DOIUrl":"https://doi.org/10.1016/j.supflu.2023.105905","url":null,"abstract":"<div>The characteristics of supercritical heat transfer and flow pattern visualization are investigated experimentally. The local heat transfer coefficient and visual scenario of supercritical carbon dioxide are presented. The experimental results reveal that the heat transfer peak occurs when the wall temperature is above the pseudo-critical temperature and the in-tube fluid is lower than the pseudo-critical temperature. The phenomenon of critical opalescence is observed under a pressure of 7.4 MPa and a temperature of 305.8 K. The piston effect is characterized by a rapid alternation of a sky blue and milky white color, which may be related to Rayleigh scattering due to drastic density fluctuation. A novel piston effect of strongly uneven aggregation is introduced to examine the mechanism of the supercritical heat transfer peak near the pseudo-critical temperature. The ratio of density and volumetric coefficient of expansion can be represented for the piston effect to obtain the modified Jackson’s correlation, which has an average error of − 0.7% and root-mean-square error of 10.4%.</div>","PeriodicalId":17078,"journal":{"name":"Journal of Supercritical Fluids","volume":"198 ","pages":"Article 105905"},"PeriodicalIF":3.9,"publicationDate":"2023-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49871600","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Catalyst-free synthesis of 5-hydroxymethylfurfural from fructose by extractive reaction in supercritical CO2 – subcritical H2O two-phase system 超临界CO2 -亚临界H2O两相萃取体系中果糖无催化剂合成5-羟甲基糠醛

IF 3.9 3区工程技术

Journal of Supercritical Fluids Pub Date : 2023-07-01 DOI: 10.1016/j.supflu.2023.105904

Vincent Oriez , Hélène Labauze , Bouchra Benjelloun-Mlayah , Thomas Deleau , Yuya Hiraga , Masaru Watanabe , Jean-Stéphane Condoret , Séverine Camy

{"title":"Catalyst-free synthesis of 5-hydroxymethylfurfural from fructose by extractive reaction in supercritical CO2 – subcritical H2O two-phase system","authors":"Vincent Oriez , Hélène Labauze , Bouchra Benjelloun-Mlayah , Thomas Deleau , Yuya Hiraga , Masaru Watanabe , Jean-Stéphane Condoret , Séverine Camy","doi":"10.1016/j.supflu.2023.105904","DOIUrl":"https://doi.org/10.1016/j.supflu.2023.105904","url":null,"abstract":"<div>An extractive reaction configuration using supercritical carbon dioxide (scCO2) as the extracting solvent was tested for the production of 5-hydroxymethyl furfural (HMF) from a 5 wt% fructose aqueous feed. In this configuration, extraction of HMF by scCO2 prevents HMF degradation in the aqueous phase. Because of water co-extraction by scCO2, the volume of the reactional mixture was maintained by continuous injection of water. Reaction was operated in a 90 mL high pressure reactor, where an HMF maximum yield of 62.4 % was achieved at 160 °C and 25 MPa, with a CO2 flow rate of 20 g.min−1 for 420 min. This is the first time that HMF is reportedly produced with such a yield by a catalyst-and organic solvent-free process. Besides, the separation efficiency reached 97.3 % and the relative purity of HMF in the extract was 95.8 wt%. Therefore, this configuration avoids post reactional purification which is needed in conventional batch processes or in extractive reaction processes using organic solvents. Based on kinetic and thermodynamic studies, modeling of the extractive reaction process was developed to perform a sensitivity analysis for CO2 flow rate and extraction efficiency, upon the HMF yield. As an example, it was shown that for 800 min reaction duration, a CO2 flow rate of 100 g.min−1 or an extraction efficiency increase by a 10-fold factor could theoretically led to HMF yields of 73.0 % and 73.7 %, respectively.</div>","PeriodicalId":17078,"journal":{"name":"Journal of Supercritical Fluids","volume":"198 ","pages":"Article 105904"},"PeriodicalIF":3.9,"publicationDate":"2023-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49871602","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Norfloxacin-CO2 crystal formed under supercritical CO2 and enhanced Norfloxacin dissolution properties 在超临界CO2作用下形成诺氟沙星-CO2晶体，提高了诺氟沙星的溶出性能

IF 3.9 3区工程技术

Journal of Supercritical Fluids Pub Date : 2023-07-01 DOI: 10.1016/j.supflu.2023.105919

Yingquan Hao , Seika Akiyama , YingChieh Hung , Sergei G. Kazarian , Yusuke Shimoyama

{"title":"Norfloxacin-CO2 crystal formed under supercritical CO2 and enhanced Norfloxacin dissolution properties","authors":"Yingquan Hao , Seika Akiyama , YingChieh Hung , Sergei G. Kazarian , Yusuke Shimoyama","doi":"10.1016/j.supflu.2023.105919","DOIUrl":"https://doi.org/10.1016/j.supflu.2023.105919","url":null,"abstract":"<div>A molecular crystal of Norfloxacin coupled with CO2, was produced after the supercritical CO2 treatment of Norfloxacin form B. The effects of pressure and temperature on Norfloxacin-CO2 crystal formation are studied semi-quantitatively using on powder XRD and TGA. The higher pressure and temperature conditions result in the formation of more Norfloxacin-CO2 crystals for a limited time. Based on these results, pure Norfloxacin-CO2 crystals are fabricated. Through further studies, we found out that CO2 is fixed in Norfloxacin-CO2 crystal through the formation of a paired carbamic acid structure with two piperazine groups from two adjacent Norfloxacin molecules. The fixed CO2 can be released during dissolution, improving the equilibrium solubility of Norfloxacin from 0.28 mg g−1 water to 0.64 mg g−1 water at 25 ºC. Since no toxic organic solvent used, this research offers a new pathway for greener and safer enhancement for the dissolution properties of poorly soluble APIs.</div>","PeriodicalId":17078,"journal":{"name":"Journal of Supercritical Fluids","volume":"198 ","pages":"Article 105919"},"PeriodicalIF":3.9,"publicationDate":"2023-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49871658","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0