Endocircular Li Carbon Rings.
Ontology highlight
ABSTRACT:
SUBMITTER: Yang YF
PROVIDER: S-EPMC8361956 | biostudies-literature |
REPOSITORIES: biostudies-literature
Similar Datasets
Project description:Gas-phase spectroscopic detection of tiny carbon clusters is a recent success story in the area of carbon cluster research. However, experimental production and isolation of these clusters are extremely difficult because of their high reactivity. One possibility to isolate the generated clusters would be to deposit them on graphene and to desorb them for subsequent use. One of the pertinent questions toward realizing this would be the energetics of the adsorption process. Therefore, in this work, the energetics for the adsorption of the monocyclic carbon rings (C n with n = 10, 12, 14, 16, 18, 20, and 22) on a graphene sheet are investigated using the analytical approaches, developed earlier by Hill and co-workers. The adsorption process here is driven by the noncovalent interactions between the carbon rings and the graphene sheet. The analyses of the interaction energies as a function of both the vertical distance Z and the rotational angle ϕ are performed in order to determine the preferred orientations, equilibrium positions, and binding energies for the adsorption of various carbon rings on graphene. We find that the preferred orientation of the rings with respect to the graphene sheet is the parallel orientation. The results from continuum, discrete-continuum, and discrete models are in good agreement. Further, computations using density functional theory and quantum mechanics/molecular mechanics approaches are performed, and comparisons of the computed energetics with the data from the models are reported. Finally, we highlight the scope and the limitations of the analytical models.
| S-EPMC6644541 | biostudies-literature
Project description:The encapsulation of a set of small molecules, H2, CO, CO2, SO2, and SO3, by a circular C18 ring is investigated by quantum calculations. These ligands lie near the center of the ring but, with the exception of H2, are disposed roughly perpendicular to the ring plane. Their binding energies with the C18 vary from 1.5 kcal/mol for H2 up to 5.7 kcal/mol for SO2, and the bonding is dominated by dispersive interactions spread over the entire ring. The binding of these ligands on the outside of the ring is weaker but allows the opportunity for each to bond covalently with the ring. A pair of C18 units lie parallel to one another. This pair can bind each of these ligands in the area between them with only small perturbations of the double ring geometry. The binding energies of these ligands to this double ring configuration are amplified by some 50% compared to the single ring systems. The presented data concerning the trapping of small molecules may have larger implications regarding hydrogen storage or air pollution reduction.
| S-EPMC10004474 | biostudies-literature
Project description:Light weight carbon nanofibers (CNF) fabricated by a simple electrospinning method and used as a 3D structured current collector for a sulfur cathode. Along with a light weight, this 3D current collector allowed us to accommodate a higher amount of sulfur composite, which led to a remarkable increase of the electrode capacity from 200 to 500 mAh per 1 g of the electrode including the mass of the current collector. Varying the electrospinning solution concentration enabled obtaining carbonized nanofibers of uniform structure and controllable diameter from several hundred nanometers to several micrometers. The electrochemical performance of the cathode deposited on carbonized PAN nanofibers at 800 °C was investigated. An initial specific capacity of 1620 mAh g-1 was achieved with a carbonized PAN nanofiber (cPAN) current collector. It exhibited stable cycling over 100 cycles maintaining a reversible capacity of 1104 mAh g-1 at the 100th cycle, while the same composite on the Al foil delivered only 872 mAh g-1. At the same time, 3D structured CNFs with a highly developed surface have a very low areal density of 0.85 mg cm-2 (thickness of ~25 µm), which is lower for almost ten times than the commercial Al current collector with the same thickness (7.33 mg cm-2).
| S-EPMC7221739 | biostudies-literature
Project description:Recently, the capture of carbon dioxide, the primary greenhouse gas, has attracted particular interest from researchers worldwide. In the present work, several theoretical methods have been used to study adsorption of CO2 molecules on Li+-decorated coronene (Li+@coronene). It has been established that Li+ can be strongly anchored on coronene, and then a physical adsorption of CO2 will occur in the vicinity of this cation. Moreover, such a decoration has substantially improved interaction energy (Eint) between CO2 molecules and the adsorbent. One to twelve CO2 molecules per one Li+ have been considered, and their Eint values are in the range from -5.55 to -16.87 kcal/mol. Symmetry-adapted perturbation theory (SAPT0) calculations have shown that, depending on the quantity of adsorbed CO2 molecules, different energy components act as the main reason for attraction. AIMD simulations allow estimating gravimetric densities (GD, wt.%) at various temperatures, and the maximal GDs have been calculated to be 9.3, 6.0, and 4.9% at T = 77, 300, and 400 K, respectively. Besides this, AIMD calculations validate stability of Li+@coronene complexes during simulation time at the maximum CO2 loading. Bader's atoms-in-molecules (QTAIM) and independent gradient model (IGM) techniques have been implemented to unveil the features of interactions between CO2 and Li+@coronene. These methods have proved that there exists a non-covalent bonding between the cation center and CO2. We suppose that findings, derived in this theoretical work, may also benefit the design of novel nanosystems for gas storage and delivery.
| S-EPMC8706083 | biostudies-literature
Project description:Carbon materials have attracted increasing attention for hydrogen storage due to their great specific surface areas, low weights, and excellent mechanical properties. However, the performance of carbon materials for hydrogen absorption is hindered by weak physisorption. To improve the hydrogen absorption performance of carbon materials, nanoporous structures, doped heteroatoms, and decorated metal nanoparticles, among other strategies, are adopted to increase the specific surface area, number of hydrogen storage sites, and metal catalytic activity. Herein, Li-fluorine codoped porous carbon nanofibers (Li-F-PCNFs) were synthesized to enhance hydrogen storage performance. Especially, perfluorinated sulfonic acid (PFSA) polymers not only served as a fluorine precursor, but also inhibited the agglomeration of lithium nanoparticles during the carbonization process. Li-F-PCNFs showed an excellent hydrogen storage capacity, up to 2.4 wt% at 0 °C and 10 MPa, which is almost 24 times higher than that of the pure porous carbon nanofibers. It is noted that the high electronegativity gap between fluorine and lithium facilitates the electrons of the hydrogen molecules being attracted to the PCNFs, which enhanced the hydrogen adsorption capacity. In addition, Li-F-PCNFs may have huge potential for application in fuel cells.
| S-EPMC8694184 | biostudies-literature
Project description:The carbon nanotube (CNT) pattern plays an important role in various electronic devices and biological fields for its superior conductivity and biocompatibility. Herein, we fabricated regularly arranged concentric multiwalled carbon nanotube (MWCNT) rings in a Petri dish by evaporation-driven self-assembly technology. By adjusting the dispersion ratio, heating temperature, and solution volume, various MWCNT rings with different shapes and morphologies were obtained. The variation law of ring radius, formation range, and ring numbers was processed with statistical analysis. With fine adjustment of parameters, the control of desired MWCNT rings can be achieved for further scientific researches. By culturing L929 cells with these rings, oriented cell growth along the rings was achieved, which is of significance for cell regulation, tissue repairing, and related biological applications.
| S-EPMC6777072 | biostudies-literature
Project description:Corrosion of carbon steel by microorganisms recovered from corroded seal rings at an offshore floating production facility was investigated. Microbial diversity profiling revealed that communities in all sampled seal rings were dominated by Pseudomonas genus. Nine bacterial species, Pseudomonas aeruginosa CCC-IOB1, Pseudomonas balearica CCC-IOB3, Pseudomonas stutzeri CCC-IOB10, Citrobacter youngae CCC-IOB9, Petrotoga mobilis CCC-SPP15, Enterobacter roggenkampii CCC-SPP14, Enterobacter cloacae CCC-APB1, Cronobacter sakazakii CCC-APB3, and Shewanella chilikensis CCC-APB5 were isolated from corrosion products and identified based on 16S rRNA gene sequence. Corrosion rates induced by the individual isolates were evaluated in artificial seawater using short term immersion experiments at 40 °C under anaerobic conditions. P. balearica, E. roggenkampii, and S. chilikensis, which have not been associated with microbiologically influenced corrosion before, were further investigated at longer exposure times to better understand their effects on corrosion of carbon steel, using a combination of microbiological and surface analysis techniques. The results demonstrated that all bacterial isolates triggered general and localised corrosion of carbon steel. Differences observed in the surface deterioration pattern by the different bacterial isolates indicated variations in the corrosion reactions and mechanisms promoted by each isolate.
| S-EPMC7378185 | biostudies-literature
Project description:Here we explore the electrochemical performance of pyrolyzed skins from the species A. bisporus, also known as the Portobello mushroom, as free-standing, binder-free, and current collector-free Li-ion battery anodes. At temperatures above 900 °C, the biomass-derived carbon nanoribbon-like architectures undergo unique processes to become hierarchically porous. During heat-treatment, the oxygen and heteroatom-rich organics and potassium compounds naturally present in the mushroom skins play a mutual role in creating inner void spaces throughout the resulting carbon nanoribbons, which is a process analogous to KOH-activation of carbon materials seen in literature. The pores formed in the pyrolytic carbon nanoribbons range in size from sub-nanometer to tens of nanometers, making the nanoribbons micro, meso, and macroporous. Detailed studies were conducted on the carbon nanoribbons using SEM and TEM to study morphology, as well as XRD and EDS to study composition. The self-supporting nanoribbon anodes demonstrate significant capacity increase as they undergo additional charge/discharge cycles. After a pyrolysis temperature of 1100 °C, the pristine anodes achieve over 260 mAh/g after 700 cycles and a Coulombic efficiency of 101.1%, without the use of harmful solvents or chemical activation agents.
| S-EPMC4586494 | biostudies-other
Project description:We test a recent prediction that stable carbon isotope ratios from UK oaks will display age-trends of more than 4‰ per century by measuring >5400 carbon isotope ratios from the late-wood alpha-cellulose of individual rings from 18 modern oak trees and 50 building timbers spanning the 9th-21st centuries. After a very short (c.5 years) juvenile phase with slightly elevated values, the number of series that show rising and falling trends is almost equal (33:35) and the average trend is almost zero. These results are based upon measuring and averaging the trends in individual time-series; the 'mean of the slopes' approach. We demonstrate that the more conventional 'slope of the mean' approach can produce strong but spurious 'age-trends' even when the constituent series are flat, with zero slope and zero variance. We conclude that it is safe to compile stable carbon isotope chronologies from UK oaks without de-trending. The isotope chronologies produced in this way are not subject to the 'segment length curse', which applies to growth measurements, such as ring width or density, and have the potential to retain very long-term climate signals.
| S-EPMC7543024 | biostudies-literature
Project description:5 rats were offered food containing 40mM Li/Kg dry weight for 4 weeks, and 5 control rats obtained standard food. The RNA from the inner medulla of the Li-treated rats was labeled red (channel 1), and from the control rats labeled green (channel 2). The samples from Li-treated rats 1+2 and control rats 1+2 were hybridized to array Li-NDI 1. The samples from Li-treated rats 3+4 and control rats 3+4 were hybridized to array Li-NDI 2. The samples from Li-treated rat 5 and control rat 5 were hybridized to array Li-NDI 3. Keywords: parallel sample
2004-09-01 | GSE1341 | GEO