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Experimental research on optimizing carbon materials for filtration applications in medicine 关于优化医疗过滤应用碳材料的实验研究
Carbon Trends Pub Date : 2024-03-16 DOI: 10.1016/j.cartre.2024.100338
Assiya Nuraly , Alibek Mutushev , Aigul Tuleibayeva , Juan Maria Gonzalez-Leal
{"title":"Experimental research on optimizing carbon materials for filtration applications in medicine","authors":"Assiya Nuraly ,&nbsp;Alibek Mutushev ,&nbsp;Aigul Tuleibayeva ,&nbsp;Juan Maria Gonzalez-Leal","doi":"10.1016/j.cartre.2024.100338","DOIUrl":"https://doi.org/10.1016/j.cartre.2024.100338","url":null,"abstract":"<div><p>In the present investigation, carbonized rice husk (CRH) were used as a feedstock for obtaining experimental samples of a carbon monolith. The choice of carbonized rice husk is due to environmental friendliness and availability, optimal physico-chemical and structural features. CRH was obtained by carbonization of rice husks in steam at 900–950 °C, followed by demineralization of 2–15 % nitric acid. The article is devoted to the study of carbon material for use in medicine. In this work, 9 samples of a carbon monolith with different ratios of components were obtained. The samples were obtained on the basis of CRH and plastic mass, which were used as binders. A sample with optimal characteristics was determined: sorption capacity 75.6 %, specific surface according to the multi-current BET method 360.56 m<sup>2</sup>, sorption of ethyl alcohol in biological media 50 %. Sorption capacity was determined using methylene blue dye, which simulates medium molecular weight toxicants. The specific surface area was measured on a sorbtometer using the multiprecision BET method, and the sorption of ethyl alcohol in biological media was determined on a chromatograph. It has been established that the carbon-silicon composition of the sorbent has the mildest sorption compared to the pure carbon composition. Sample No. 8 has a high specific surface area and sorption capacity, which will allow it to absorb a wide range of toxins of various origins, including biological fluids</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667056924000191/pdfft?md5=4a4d5de1cc831f1facf60f1a79c379c1&pid=1-s2.0-S2667056924000191-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140160901","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis and characterization of graphene oxide (GO) for the removal of lead ions in water 用于去除水中铅离子的氧化石墨烯 (GO) 的合成与表征
Carbon Trends Pub Date : 2024-03-16 DOI: 10.1016/j.cartre.2024.100339
L.S. Mokoena, J.P. Mofokeng
{"title":"Synthesis and characterization of graphene oxide (GO) for the removal of lead ions in water","authors":"L.S. Mokoena,&nbsp;J.P. Mofokeng","doi":"10.1016/j.cartre.2024.100339","DOIUrl":"https://doi.org/10.1016/j.cartre.2024.100339","url":null,"abstract":"<div><p>The synthesis and characterization of graphene oxide (GO) for water related applications has become an increasing area of research. GO was prepared via Hummer's method, and analysed for structure, morphology, thermal stability, and the ability to remove heavy lead ions from solution. In FTIR analyses, hydroxyl, carboxyl and ester groups were found to be on the structure of GO. XRD showed the interlayer spacing to have increased from graphite to graphene oxide, whereby the average crystallite size of GO was 16.13. Then SEM confirmed the morphology of GO to be exfoliated and wrinkled, with stacked layers. In TGA, EG degraded in a single step, while GO degraded in three distinct steps. When using AAS to analyse the Pb (II) ion intake properties of GO, it showed a maximum adsorption of 98.1% for 600 ppm lead ion solution. The Freundlich isotherm model was consistent with this adsorption, meaning that adsorption took place on a heterogenous surface, on a multilayer basis. The value of n for this isotherm was 0.1474, implying a dominant chemical adsorption. A significant contribution was done to the structure of GO, with its metal adsorption properties clearly portrayed.</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667056924000208/pdfft?md5=3de1232414504818313b3642332f0619&pid=1-s2.0-S2667056924000208-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140187715","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
System of metastable volume-localized electronic states in positively charged semiconductor single-wall carbon nanotubes 带正电的半导体单壁碳纳米管中的可蜕变体积定位电子态系统
Carbon Trends Pub Date : 2024-03-15 DOI: 10.1016/j.cartre.2024.100340
S.A. Votyakov , A.V. Osadchy , E.D. Obraztsova
{"title":"System of metastable volume-localized electronic states in positively charged semiconductor single-wall carbon nanotubes","authors":"S.A. Votyakov ,&nbsp;A.V. Osadchy ,&nbsp;E.D. Obraztsova","doi":"10.1016/j.cartre.2024.100340","DOIUrl":"10.1016/j.cartre.2024.100340","url":null,"abstract":"<div><p>The volume-localized electronic states (SAMOs) with a maximum of their electron wave functions located in the cavity of nanomaterials have been experimentally and theoretically demonstrated in a fullerene. The existence of SAMOs in single-wall carbon nanotubes (SWCNTs) was also predicted theoretically. In the present paper, these volume states in semiconductor SWCNTs were theoretically investigated using numerical quantum modeling based on density functional theory (DFT). It is shown that the well appears in the center of the tube, whose depth increases with increasing positive charge, since the total potential of a positively charged structure can be represented as the sum of the Coulomb potential and the potential of the atoms of the tube wall. In this context, in addition to the well-studied surface-localized states, states localized in the volume of the cylinder also occur. Using the components of the electric transition dipole moment, the lifetime of the volume states was preliminarily estimated in comparison to the lifetime of the ordinary surface states.</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S266705692400021X/pdfft?md5=2aa395d8517f2e841af7717981ea12bd&pid=1-s2.0-S266705692400021X-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140280860","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Topology of boron substitutional defects in single-walled carbon nanotubes: A first-principles study 单壁碳纳米管中硼替代缺陷的拓扑结构:第一原理研究
Carbon Trends Pub Date : 2024-03-08 DOI: 10.1016/j.cartre.2024.100337
Wutthisak Prachamon , Oruethai Jaiboon , Sittipong Komin , Chesta Ruttanapun , Sukit Limpijumnong
{"title":"Topology of boron substitutional defects in single-walled carbon nanotubes: A first-principles study","authors":"Wutthisak Prachamon ,&nbsp;Oruethai Jaiboon ,&nbsp;Sittipong Komin ,&nbsp;Chesta Ruttanapun ,&nbsp;Sukit Limpijumnong","doi":"10.1016/j.cartre.2024.100337","DOIUrl":"https://doi.org/10.1016/j.cartre.2024.100337","url":null,"abstract":"<div><p>This is a theoretical study of boron-doped single-walled carbon nanotubes. The same topology of primitive nanodomains, located at different positions on single-walled carbon nanotubes, leads to different electronic band structures. We propose a <em>ϕ</em> term. Density functional theory was corrected for van der Waals interactions and used to carry out the periodic boundary condition geometry optimization, where boron formed the topologies of primitive nanodomains. The calculated bulk structure and local structure spectroscopic parameters can be used for comparison with experimental results to confirm the theoretical models.</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S266705692400018X/pdfft?md5=91665dae1f78cb5f3b238438dd5c7d2f&pid=1-s2.0-S266705692400018X-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140160900","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Suppression of plasmonic interference in helicity sensitive broadband terahertz detectors 抑制螺旋敏感宽带太赫兹探测器中的等离子干扰
Carbon Trends Pub Date : 2024-03-01 DOI: 10.1016/j.cartre.2024.100331
Ilya Mazurenko , Dmitriy Vovk , Yakov Matyushkin , Alesia Paddubskaya , Maxim Rybin , Elena Obraztsova
{"title":"Suppression of plasmonic interference in helicity sensitive broadband terahertz detectors","authors":"Ilya Mazurenko ,&nbsp;Dmitriy Vovk ,&nbsp;Yakov Matyushkin ,&nbsp;Alesia Paddubskaya ,&nbsp;Maxim Rybin ,&nbsp;Elena Obraztsova","doi":"10.1016/j.cartre.2024.100331","DOIUrl":"https://doi.org/10.1016/j.cartre.2024.100331","url":null,"abstract":"<div><p>The recently observed helicity-sensitive response, occurring in graphene based field-effect transistors (FETs) is interpreted as a result of the intrinsic phase asymmetry of these devices and interference of plasmons in the FET channel. The graphene-based plasmonic interferometers presented in this work enable the room temperature detection of THz radiation as well as allows us to distinguish between the rotation direction of circular polarized waves. To illustrate the broadband nurture of the observed effects, similar measurements were carried out at both THz and mid-infrared frequencies. The precise control of the carriers type and their concentration throughout the channel length allows us to demonstrate the helicity-sensitive response over a wide range of the gate potentials (from negative to positive values). We experimentally show that the formation of <em>p–n</em> junction inside the graphene channel leads to additional scattering of excited plasma waves, resulting in the suppression of their interference and consequent reduction of the helicity-sensitive contribution.</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667056924000129/pdfft?md5=2dedc3489b545f6a0608bd861ae7bc37&pid=1-s2.0-S2667056924000129-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139999119","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Graphene-containing biocarbon from burlap waste: Property comparison with commercial grade graphene nanoplatelets 从麻布废料中提取的含石墨烯的生物碳:与商业级石墨烯纳米片的性质比较
Carbon Trends Pub Date : 2024-03-01 DOI: 10.1016/j.cartre.2024.100336
Haftom Weldekidan , Amar K. Mohanty , Lawrence T. Drzal , Manjusri Misra
{"title":"Graphene-containing biocarbon from burlap waste: Property comparison with commercial grade graphene nanoplatelets","authors":"Haftom Weldekidan ,&nbsp;Amar K. Mohanty ,&nbsp;Lawrence T. Drzal ,&nbsp;Manjusri Misra","doi":"10.1016/j.cartre.2024.100336","DOIUrl":"10.1016/j.cartre.2024.100336","url":null,"abstract":"<div><p>In this paper, we report a method for achieving high-yield graphene-containing biocarbon from burlap waste through a simple two-step carbonization process. The first step involves feedstock carbonization at 600 °C, followed by ball milling and then graphitization at 1200 °C using KOH. A comparative analysis between the obtained bio-graphene and commercial graphene revealed superior graphene properties of the burlap-based graphene. Notably, this bio-based graphene exhibited exceptional characteristics such as a very high BET surface area in the range of 1021 m²/g, low defect-to-graphene ratio of 0.12 in the Raman spectra, and an overall yield of 19% wt. These findings highlight the potential of burlap waste as a sustainable precursor for high-quality graphene synthesis and its potential for various applications.</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667056924000178/pdfft?md5=5bb91e4e21e4b4afdea6f34fcf22b902&pid=1-s2.0-S2667056924000178-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140085561","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Adsorption of corannulene on graphene 石墨烯对花冠烯的吸附作用
Carbon Trends Pub Date : 2024-03-01 DOI: 10.1016/j.cartre.2024.100334
Panyada Sripaturad , Ngamta Thamwattana , Amir Karton , Kyle Stevens , Duangkamon Baowan
{"title":"Adsorption of corannulene on graphene","authors":"Panyada Sripaturad ,&nbsp;Ngamta Thamwattana ,&nbsp;Amir Karton ,&nbsp;Kyle Stevens ,&nbsp;Duangkamon Baowan","doi":"10.1016/j.cartre.2024.100334","DOIUrl":"https://doi.org/10.1016/j.cartre.2024.100334","url":null,"abstract":"<div><p>Graphene has been used as a catalyst to reduce the energy barrier for corannulene inversion. For such a catalytic study, corannulene structures are normally assumed to already be in close proximity to graphene, either in the concave-up or concave-down orientation. Here we use both the Lennard-Jones potential (pair-wise dispersion model) and density functional theory calculations to show that corannulene at a distance further away from graphene can adopt various orientations to optimise its interaction with graphene.</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667056924000154/pdfft?md5=f242af02db43d729115bbd47ad069328&pid=1-s2.0-S2667056924000154-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140067515","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Carbon fiber paper based on composites of carbon and polyacrylonitrile for fuel cell application 基于碳和聚丙烯腈复合材料的碳纤维纸在燃料电池中的应用
Carbon Trends Pub Date : 2024-03-01 DOI: 10.1016/j.cartre.2024.100335
Aref Arabsahebi , Parisa Akbarian , Mehdi Kheirmand
{"title":"Carbon fiber paper based on composites of carbon and polyacrylonitrile for fuel cell application","authors":"Aref Arabsahebi ,&nbsp;Parisa Akbarian ,&nbsp;Mehdi Kheirmand","doi":"10.1016/j.cartre.2024.100335","DOIUrl":"https://doi.org/10.1016/j.cartre.2024.100335","url":null,"abstract":"<div><p>Carbon fiber paper is one of the most important substrates used in the gas diffusion layer of the polymer electrolyte membrane fuel cell. A novel approach to creating carbon fiber paper using polyacrylonitrile compounds was proposed in this study. The technique incorporated varying amounts of carbon materials, including carbon black (Vulcan), graphite powder, and carbon nanotubes. Polyacrylonitrile carbon materials were prepared through the spinning process, followed by oxidative stabilization under an oxygen atmosphere at a temperature range of 160–300 °C as the first step. The pliable material undergoes a conversion process to create a compound or ladder that is non-plastic, which is then stabilized in an N<sub>2</sub> atmosphere. The fibers are then pre-carbonized at temperatures ranging from 300 to 600 °C and further carbonized between 600 and 1100 °C. After that, Teflon is added and the resulting fibers are made into sheets during the production process. Finally, physical measurements and electrochemical methods such as: checking the amount of water absorption, scanning electron microscope (SEM), chronopotentiometry, electrochemical impedance spectroscopy, electron resistance of carbon sheet, double layer capacitance, and surface roughness parameter were evaluated. The results indicate that the best performance is related to CP7 carbon paper (with a 30–70 % combination of polyacrylonitrile and carbon black).</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667056924000166/pdfft?md5=2b4035665bafe9986ebd6fe7c3f54123&pid=1-s2.0-S2667056924000166-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140061851","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Oxygen functionalized carbon obtained from pyrolysis of heterocyclic compounds with their decomposition mechanism 通过热解杂环化合物获得的氧功能化碳及其分解机理
Carbon Trends Pub Date : 2024-02-20 DOI: 10.1016/j.cartre.2024.100333
Pitambar Poudel, Aaron T. Marshall
{"title":"Oxygen functionalized carbon obtained from pyrolysis of heterocyclic compounds with their decomposition mechanism","authors":"Pitambar Poudel,&nbsp;Aaron T. Marshall","doi":"10.1016/j.cartre.2024.100333","DOIUrl":"10.1016/j.cartre.2024.100333","url":null,"abstract":"<div><p>In this study, two heterocyclic compounds, 2,2-dimethyl-1,3-dioxane-4,6‑dione (DMDO) and 2,2,5-trimethyl-1,3-dioxane-4,6‑dione (5-DMDO), were thermally decomposed in an inert atmosphere of nitrogen to obtain oxygen functionalized carbon. The decomposition of these compounds was investigated by thermal gravimetric analysis (TGA) and gas chromatography-mass spectroscopy (GCMS) as well as hybrid-density functional theory (h-DFT). DMDO was found to have better thermal stability compared to 5-DMDO and thus gave a higher yield of carbon after decomposition at 1000 °C. This experimental observation was supported by the h-DFT analysis of the energy barriers of the two decomposition mechanisms proposed from the initial decomposition products detected above 100 °C with GCMS analysis and the thermodynamic spontaneity of the final product (solid carbon) at 800 to 1000 °C with TGA. X-ray photoelectron spectroscopy, scanning electron microscopy / energy dispersion spectroscopy and cyclic voltammetry were used to characterize the carbon and evidence was found to suggest that the electrochemical activity of the material towards the [Fe(CN)<sub>6</sub>]<sup>4−</sup>/[F<em>e</em>(CN)<sub>6</sub>]<sup>3-</sup> redox couple was dependent on the oxygen content of the carbon.</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667056924000142/pdfft?md5=ed12cfa9cc6c7c5f70a674995b0c60dc&pid=1-s2.0-S2667056924000142-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139965637","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Theoretical investigation of fullerene (C60) as nano carrier for anti-cancer drug Axitinib 富勒烯(C60)作为抗癌药物阿昔替尼纳米载体的理论研究
Carbon Trends Pub Date : 2024-02-19 DOI: 10.1016/j.cartre.2024.100332
Saied Jamaladdin Emamjome Koohbanani, Sayed Ali Ahmadi, Dadkhoda Ghazanfari, Enayatollah Sheikhhosseini
{"title":"Theoretical investigation of fullerene (C60) as nano carrier for anti-cancer drug Axitinib","authors":"Saied Jamaladdin Emamjome Koohbanani,&nbsp;Sayed Ali Ahmadi,&nbsp;Dadkhoda Ghazanfari,&nbsp;Enayatollah Sheikhhosseini","doi":"10.1016/j.cartre.2024.100332","DOIUrl":"https://doi.org/10.1016/j.cartre.2024.100332","url":null,"abstract":"<div><p>Axitinib, marketed as Inlyta, finds various medical applications in the treatment of conditions such as breast cancer, myeloid leukemia, and juvenile myelomonocytic leukemia. Initially, the synthesis of this cytidine analog, and its deoxy derivative decitabine, was carried out in Czechoslovakia to explore their potential as chemotherapeutic agents for cancer treatment. Recent research has been focused on understanding the reactivity and chemical structure of Axitinib, which are believed to contribute to its anticancer properties. As part of this investigation, the adsorption process of Axitinib onto a fullerene (C60) adsorbent in the gas and water phases was examined using the DFT/B3LYP/6-311+<em>G</em>(d, p) method. This analysis involved the assessment of the adsorption energy and a chemical perspective on the interaction between Axitinib and the adsorbent molecule. Furthermore, various thermodynamic characteristics, including Gibbs free energy (-4004.73 kJ), Enthalpy (-4004.52 kJ), and Entropy (709.79 J/mol-kelvin), as well as thermodynamic capacity (349.69 J/mol-kelvin), were calculated. Additionally, key electronic parameters, such as σ(0.20), µ(-2.97), ω(0.88), χ(2.97), and η(5.01) (all in eV), were estimated to elucidate the compound's chemical properties. The calculation of the HOMO (-7.99 eV) and LUMO (2.04 eV) energy levels revealed six regions of chemical activity for Axitinib, confirming its thermodynamic stability and indicating the significance of this adsorption process in delivering Axitinib to biological mechanisms.</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667056924000130/pdfft?md5=246a669c2aff52e7eaf9a9804cef6f31&pid=1-s2.0-S2667056924000130-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139935350","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","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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