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Vertical Electric-Field-Induced Switching from Strong to Asymmetric Strong-Weak Confinement in GaAs Cone-Shell Quantum Dots Using Transparent Al-Doped ZnO Gates. 使用透明掺铝氧化锌栅极实现砷化镓锥壳量子点中从强到非对称强-弱禁闭的垂直电场诱导切换。
IF 4.4 3区 材料科学
Nanomaterials Pub Date : 2024-10-27 DOI: 10.3390/nano14211712
Ahmed Alshaikh, Jun Peng, Robert Zierold, Robert H Blick, Christian Heyn
{"title":"Vertical Electric-Field-Induced Switching from Strong to Asymmetric Strong-Weak Confinement in GaAs Cone-Shell Quantum Dots Using Transparent Al-Doped ZnO Gates.","authors":"Ahmed Alshaikh, Jun Peng, Robert Zierold, Robert H Blick, Christian Heyn","doi":"10.3390/nano14211712","DOIUrl":"10.3390/nano14211712","url":null,"abstract":"<p><p>The first part of this work evaluates Al-doped ZnO (AZO) as an optically transparent top-gate material for studies on semiconductor quantum dots. In comparison with conventional Ti gates, samples with AZO gates demonstrate a more than three times higher intensity in the quantum dot emission under comparable excitation conditions. On the other hand, charges inside a process-induced oxide layer at the interface to the semiconductor cause artifacts at gate voltages above U≈ 1 V. The second part describes an optical and simulation study of a vertical electric-field (<i>F</i>)-induced switching from a strong to an asymmetric strong-weak confinement in GaAs cone-shell quantum dots (CSQDs), where the charge carrier probability densities are localized on the surface of a cone. These experiments are performed at low <i>U</i> and show no indications of an influence of interface charges. For a large <i>F</i>, the measured radiative lifetimes are substantially shorter compared with simulation results. We attribute this discrepancy to an <i>F</i>-induced transformation of the shape of the hole probability density. In detail, an increasing <i>F</i> pushes the hole into the wing part of a CSQD, where it forms a quantum ring. Accordingly, the confinement of the hole is changed from strong, which is assumed in the simulations, to weak, where the local radius is larger than the bulk exciton Bohr radius. In contrast to the hole, an increasing <i>F</i> pushes the electron into the CSQD tip, where it remains in a strong confinement. This means the radiative lifetime for large <i>F</i> is given by an asymmetric confinement with a strongly confined electron and a hole in a weak confinement. To our knowledge, this asymmetric strong-weak confinement represents a novel kind of quantum mechanical confinement and has not been observed so far. Furthermore, the observed weak confinement for the hole represents a confirmation of the theoretically predicted transformation of the hole probability density from a quantum dot into a quantum ring. For such quantum rings, application as storage for photo-excited charge carriers is predicted, which can be interesting for future quantum photonic integrated circuits.</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":"14 21","pages":""},"PeriodicalIF":4.4,"publicationDate":"2024-10-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11547971/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142605713","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Investigating Charge-Induced Transformations of Metal Nanoparticles in a Radically-Inert Liquid: A Liquid-Cell TEM Study. 研究金属纳米粒子在激惰性液体中的电荷诱导转化:液胞 TEM 研究。
IF 4.4 3区 材料科学
Nanomaterials Pub Date : 2024-10-26 DOI: 10.3390/nano14211709
Kunmo Koo, Jong Hyeok Seo, Joohyun Lee, Sooheyong Lee, Ji-Hwan Kwon
{"title":"Investigating Charge-Induced Transformations of Metal Nanoparticles in a Radically-Inert Liquid: A Liquid-Cell TEM Study.","authors":"Kunmo Koo, Jong Hyeok Seo, Joohyun Lee, Sooheyong Lee, Ji-Hwan Kwon","doi":"10.3390/nano14211709","DOIUrl":"10.3390/nano14211709","url":null,"abstract":"<p><p>We present a novel in situ liquid-cell transmission electron microscopy (TEM) approach to study the behavior of metal nanoparticles under high-energy electron irradiation. By utilizing a radically-inert liquid environment, we aim to minimize radiolysis effects and explore the influence of charge-induced transformations. We observed complex dynamics in nanoparticle behavior, including morphological changes and transitions between amorphous and crystalline states. These transformations are attributed to the delicate interplay between charge accumulation on the nanoparticles and enhanced radiolysis, suggesting a significant role for charge-assisted processes in nanoparticle evolution. Our findings provide valuable insights into the fundamental mechanisms driving nanoparticle behavior at the nanoscale and demonstrate the potential of liquid-cell TEM for studying complex physicochemical processes in controlled environments.</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":"14 21","pages":""},"PeriodicalIF":4.4,"publicationDate":"2024-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11547474/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142605439","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Harnessing Novel Reduced Graphene Oxide-Based Aerogel for Efficient Organic Contaminant and Heavy Metal Removal in Aqueous Environments. 利用新型还原石墨烯氧化物气凝胶高效去除水环境中的有机污染物和重金属
IF 4.4 3区 材料科学
Nanomaterials Pub Date : 2024-10-26 DOI: 10.3390/nano14211708
Sunith B Madduri, Raghava R Kommalapati
{"title":"Harnessing Novel Reduced Graphene Oxide-Based Aerogel for Efficient Organic Contaminant and Heavy Metal Removal in Aqueous Environments.","authors":"Sunith B Madduri, Raghava R Kommalapati","doi":"10.3390/nano14211708","DOIUrl":"10.3390/nano14211708","url":null,"abstract":"<p><p>Ensuring clean water sources is pivotal for sustainable development and the well-being of communities worldwide. This study represents a pioneering effort in water purification, exploring an innovative approach utilizing modified reduced graphene oxide (rGO) aerogels. These advanced materials promise to revolutionize environmental remediation efforts, specifically removing organic contaminants from aqueous solutions. The study investigates the exceptional adsorption properties of rGO-aerogel, enhanced with cysteamine, to understand its efficacy in addressing water pollution challenges. The characterization methods utilized encompass various analytical techniques, including FE-SEM, BET, FTIR, TGA, DSC, XPS, NMR, and elemental analysis. These analyses provide valuable insights into the material's structural modifications and surface chemistry. The research comprehensively explores the intricacies of adsorption kinetics, equilibrium, and isothermal study to unravel the underlying mechanisms governing contaminant removal. MO and Ni<sup>2+</sup> exhibited adsorption of 542.6 and 150.6 mg g<sup>-1</sup>, respectively, at 25 °C. Ni<sup>2+</sup> has unveiled the highest removal at pH 5, and MO has shown high removal in a wide pH range (pH 4-7). Both contaminants have shown fast adsorption kinetic performance on an rGO-aerogel surface. This study aims to identify the synergistic effect of cysteamine and rGO in aerogel formation to remove heavy metals and organic contaminants. These findings mark a significant stride in advancing sustainable water-treatment methods and pioneering in synthesizing innovative materials with versatile applications in environmental contexts, offering a potential solution to the global water pollution crisis.</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":"14 21","pages":""},"PeriodicalIF":4.4,"publicationDate":"2024-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11547916/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142605355","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Investigation of the Theoretical Model of Nano-Coolant Thermal Conductivity Suitable for Proton Exchange Membrane Fuel Cells. 适合质子交换膜燃料电池的纳米冷却剂导热性理论模型研究
IF 4.4 3区 材料科学
Nanomaterials Pub Date : 2024-10-26 DOI: 10.3390/nano14211710
Qi Tao, Boao Fu, Fei Zhong
{"title":"Investigation of the Theoretical Model of Nano-Coolant Thermal Conductivity Suitable for Proton Exchange Membrane Fuel Cells.","authors":"Qi Tao, Boao Fu, Fei Zhong","doi":"10.3390/nano14211710","DOIUrl":"10.3390/nano14211710","url":null,"abstract":"<p><p>The fuel cell vehicle is one of the essential directions for developing new energy vehicles. But heat dissipation is a critical technical difficulty that needs to be solved urgently. Nano-coolant is a promising coolant that can potentially replace the existing coolant of a fuel cell. However, its thermal conductivity has a significant impact on heat dissipation performance, which is closely related to nanoparticles' thermal conductivity, nanoparticles' volume fraction, and the nano-coolant temperature. Many scholars have created the thermal conductivity models for nano-coolants to explore the mechanism of nano-coolants' thermal conductivity. At present, there is no unified opinion on the mechanism of the micro thermal conductivity of the nano-coolant. Hence, this paper proposed a novel model to predict the thermal conductivity of ethylene glycol/deionized water-based nano-coolants. A corrected model was designed based on the Hamilton & Crosser model and nanolayer theory. Finally, a new theoretical model of nano-coolant thermal conductivity suitable for fuel cell vehicles was constructed based on the base fluid's experimental data.</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":"14 21","pages":""},"PeriodicalIF":4.4,"publicationDate":"2024-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11547494/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142605532","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
New Two-Dimensional Materials Obtained by Functionalization of Boron Graphdiyne Layers with Nickel. 通过硼石墨二炔层与镍的功能化获得的新型二维材料。
IF 4.4 3区 材料科学
Nanomaterials Pub Date : 2024-10-25 DOI: 10.3390/nano14211706
Estefanía Germán, María J López, Julio A Alonso
{"title":"New Two-Dimensional Materials Obtained by Functionalization of Boron Graphdiyne Layers with Nickel.","authors":"Estefanía Germán, María J López, Julio A Alonso","doi":"10.3390/nano14211706","DOIUrl":"10.3390/nano14211706","url":null,"abstract":"<p><p>The decoration of hexagonal boron graphdiyne (BGDY) layers with Ni atoms has been investigated by density functional calculations. For one, two, and three Ni atoms per hexagon, the BGDY structure is approximately maintained. Decoration with six Ni atoms per hexagon leads to the formation of a novel, very stable two-dimensional material in which the hexagonal structure of BGDY is substantially distorted. The Ni-doped materials have a semiconductor character, and the electronic band gap width can be tailored by varying the amount of adsorbed Ni. BGDY-2Ni, BGDY-3Ni, and BGDY-6Ni have electronic band gaps promising for infrared detectors. This work shows that computer simulation helps to discover new materials by the functionalization of layered carbon materials with metal atoms.</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":"14 21","pages":""},"PeriodicalIF":4.4,"publicationDate":"2024-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11547700/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142605543","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Emerging Nanomaterials for Drinking Water Purification: A New Era of Water Treatment Technology. 用于饮用水净化的新兴纳米材料:水处理技术的新时代。
IF 4.4 3区 材料科学
Nanomaterials Pub Date : 2024-10-25 DOI: 10.3390/nano14211707
Salma Elhenawy, Majeda Khraisheh, Fares AlMomani, Mohammad Al-Ghouti, Rengaraj Selvaraj, Ala'a Al-Muhtaseb
{"title":"Emerging Nanomaterials for Drinking Water Purification: A New Era of Water Treatment Technology.","authors":"Salma Elhenawy, Majeda Khraisheh, Fares AlMomani, Mohammad Al-Ghouti, Rengaraj Selvaraj, Ala'a Al-Muhtaseb","doi":"10.3390/nano14211707","DOIUrl":"10.3390/nano14211707","url":null,"abstract":"<p><p>The applications of nanotechnology in the field of water treatment are rapidly expanding and have harvested significant attention from researchers, governments, and industries across the globe. This great interest stems from the numerous benefits, properties, and capabilities that nanotechnology offers in addressing the ever-growing challenges related to water quality, availability, and sustainability. This review paper extensively studies the applications of several nanomaterials including: graphene and its derivative-based adsorbents, CNTs, TiO<sub>2</sub> NPs, ZnO NPs, Ag NPs, Fe NPs, and membrane-based nanomaterials in the purification of drinking water. This, it is hoped, will provide the water treatment sector with efficient materials that can be applied successfully in the water purification process to help in addressing the worldwide water scarcity issue.</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":"14 21","pages":""},"PeriodicalIF":4.4,"publicationDate":"2024-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11547847/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142605284","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Elucidating Rheological Properties of Cementitious Materials Containing Fly Ash and Nanosilica by Machine Learning. 通过机器学习阐明含粉煤灰和纳米二氧化硅的水泥基材料的流变特性
IF 4.4 3区 材料科学
Nanomaterials Pub Date : 2024-10-24 DOI: 10.3390/nano14211700
Ankang Tian, Yue Gu, Zhenhua Wei, Jianxiong Miao, Xiaoyan Liu, Linhua Jiang
{"title":"Elucidating Rheological Properties of Cementitious Materials Containing Fly Ash and Nanosilica by Machine Learning.","authors":"Ankang Tian, Yue Gu, Zhenhua Wei, Jianxiong Miao, Xiaoyan Liu, Linhua Jiang","doi":"10.3390/nano14211700","DOIUrl":"10.3390/nano14211700","url":null,"abstract":"<p><p>Researching the rheology contributes to enhancing the physical and mechanical properties of concrete and promoting material sustainability. Despite the challenges posed by numerous factors influencing viscosity, leveraging machine learning in the era of big data emerges as a viable solution for predicting the general properties of construction materials. This study aims to create models to forecast the rheological properties of cementitious materials containing fly ash and nanosilica. Four models-Random Forest, XGBoost, ANN, and RNN (Stacked LSTM)-are employed to predict and assess shear rate versus shear stress and shear rate versus apparent viscosity curves. Through hyperparameter adjustments, RNN (Stacked LSTM) exhibits excellent performance, achieving a coefficient of determination (R<sup>2</sup>) of 0.9582 and 0.9257 for the two curves, demonstrating superior statistical parameters and fitting effects. The RNN (Stacked LSTM) exhibited a better generalization ability, suggesting it will be more reliable for future prediction in cementitious material viscosity.</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":"14 21","pages":""},"PeriodicalIF":4.4,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11547307/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142605229","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Uptake of Magnetite Nanoparticles on Polydopamine Films Deposited on Gold Surfaces: A Study by AFM and XPS. 沉积在金表面的聚多巴胺薄膜对磁铁矿纳米颗粒的吸收:原子力显微镜和 XPS 研究。
IF 4.4 3区 材料科学
Nanomaterials Pub Date : 2024-10-24 DOI: 10.3390/nano14211699
Andrea Atrei, Shalva Chokheli, Maddalena Corsini, Tóth József, Giuseppe Di Florio
{"title":"Uptake of Magnetite Nanoparticles on Polydopamine Films Deposited on Gold Surfaces: A Study by AFM and XPS.","authors":"Andrea Atrei, Shalva Chokheli, Maddalena Corsini, Tóth József, Giuseppe Di Florio","doi":"10.3390/nano14211699","DOIUrl":"10.3390/nano14211699","url":null,"abstract":"<p><p>Polydopamine has the capacity to adhere to a large variety of materials and this property offers the possibility to bind nanoparticles to solid surfaces. In this work, magnetite nanoparticles were deposited on gold substrates coated with polydopamine films. The aim of this work was to investigate the effects of the composition and morphology of the PDA layers on the sticking of magnetite nanoparticles. The polydopamine coating of gold surfaces was achieved by the oxidation of alkaline solutions of dopamine with various reaction times. The length of the reaction time to form PDA was expected to influence the composition and surface roughness of the PDA films. Magnetite nanoparticles were deposited on these polydopamine films by immersing the samples in aqueous dispersions of nanoparticles. The morphology at the nanometric scale and the composition of the surfaces before and after the deposition of magnetite nanoparticles were investigated by means of AFM and XPS. We found that the amount of magnetite nanoparticles on the surface did not vary monotonically with the reaction time of PDA formation, but it was at the minimum after 20 min of reaction. This behavior may be attributed to changes in the chemical composition of the coating layer with reaction time.</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":"14 21","pages":""},"PeriodicalIF":4.4,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11547837/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142605709","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Selective Plasmonic Responses of Chiral Metamirrors. 手性元镜的选择性等离子响应。
IF 4.4 3区 材料科学
Nanomaterials Pub Date : 2024-10-24 DOI: 10.3390/nano14211705
Chang-Ruei Li, Yu-Wei Liao, Rashid G Bikbaev, Jhen-Hong Yang, Lu-Hsing Chen, Dmitrii N Maksimov, Pavel S Pankin, Ivan V Timofeev, Kuo-Ping Chen
{"title":"Selective Plasmonic Responses of Chiral Metamirrors.","authors":"Chang-Ruei Li, Yu-Wei Liao, Rashid G Bikbaev, Jhen-Hong Yang, Lu-Hsing Chen, Dmitrii N Maksimov, Pavel S Pankin, Ivan V Timofeev, Kuo-Ping Chen","doi":"10.3390/nano14211705","DOIUrl":"10.3390/nano14211705","url":null,"abstract":"<p><p>The properties of circularly polarized light has recently been used to selectively reflect chiral metasurfaces. Here we report the more complete basic functionalities of reflectors and absorbers that display various optical phenomena under circularly polarized light at normal incidence as before. For the chiral metamirrors we designed, the circular dichroism in about 0.4 reflection is experimentally observed in visible wavelengths. The experimental results also show high reflectance for right-handed circular polarization with preserved handedness and strongly absorbed left-handed circular polarization at chiroptical resonant wavelengths. By combining a nanobrick and wire grating for our design, we find and offer a new structure to demonstrate the superposition concept of the phase in the same plane that is helpful in effectively designing chiral metamirrors, and could advance development of their ultracompact optical components.</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":"14 21","pages":""},"PeriodicalIF":4.4,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11547482/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142605588","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
CO2 Utilization and Sequestration in Organic and Inorganic Nanopores During Depressurization and Huff-n-Puff Process. 有机和无机纳米孔隙在减压和吹气过程中的二氧化碳利用和封存。
IF 4.4 3区 材料科学
Nanomaterials Pub Date : 2024-10-24 DOI: 10.3390/nano14211698
Jiadong Guo, Shaoqi Kong, Kunjie Li, Guoan Ren, Tao Yang, Kui Dong, Yueliang Liu
{"title":"CO<sub>2</sub> Utilization and Sequestration in Organic and Inorganic Nanopores During Depressurization and Huff-n-Puff Process.","authors":"Jiadong Guo, Shaoqi Kong, Kunjie Li, Guoan Ren, Tao Yang, Kui Dong, Yueliang Liu","doi":"10.3390/nano14211698","DOIUrl":"10.3390/nano14211698","url":null,"abstract":"<p><p>CO<sub>2</sub> injection in shale reservoirs is more suitable than the conventional recovering methods due to its easier injectivity and higher sweep efficiency. In this work, Grand Canonical Monte Carlo (GCMC) simulation is employed to investigate the adsorption/desorption behavior of CH<sub>4</sub>-C<sub>4</sub>H<sub>10</sub> and CH<sub>4</sub>-C<sub>4</sub>H<sub>10</sub>-CO<sub>2</sub> mixtures in organic and inorganic nanopores during pressure drawdown and CO<sub>2</sub> huff and puff processes. The huff and puff process involves injecting CO<sub>2</sub> into the micro- and mesopores, where the system pressure is increased during the huffing process and decreased during the puffing process. The fundamental mechanism of shale gas recovery using the CO<sub>2</sub> injection method is thereby revealed from the nanopore-scale perspective. During primary gas production, CH<sub>4</sub> is more likely to be produced as the reservoir pressure drops. On the contrary, C<sub>4</sub>H<sub>10</sub> tends to be trapped in these organic nanopores and is hard to extract, especially from micropores and inorganic pores. During the CO<sub>2</sub> huffing period, the adsorbed CH<sub>4</sub> and C<sub>4</sub>H<sub>10</sub> are recovered efficiently from the inorganic mesopores. On the contrary, the adsorbed C<sub>4</sub>H<sub>10</sub> is slightly extracted from the inorganic micropores during the CO<sub>2</sub> puffing period. During the CO<sub>2</sub> puff process, the adsorbed CH<sub>4</sub> desorbs from the pore surface and is thus heavily recovered, while the adsorbed C<sub>4</sub>H<sub>10</sub> cannot be readily produced. During CO<sub>2</sub> huff and puff, the recovery efficiency of CH<sub>4</sub> is higher in the organic pores than that in the inorganic pores. More importantly, the recovery efficiency of C<sub>4</sub>H<sub>10</sub> reaches the highest levels in both the inorganic and organic pores during the CO<sub>2</sub> huff and puff process, suggesting that the CO<sub>2</sub> huff and puff method is more advanced for heavier hydrocarbon recovery compared to the pressure drawdown method. In addition to CO<sub>2</sub> storage, CO<sub>2</sub> sequestration in the adsorbed state is safer than that in the free state. In our work, it was found that the high content of organic matter, high pressure, and small pores are beneficial factors for CO<sub>2</sub> sequestration transforming into adsorbed state storage.</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":"14 21","pages":""},"PeriodicalIF":4.4,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11547425/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142605090","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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