Browse
Submit Data
Databases
API
Help

Dataset Information

19 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Geometrical structure data of nanoporous carbon systems obtained from computer simulated pyrolysis.

ABSTRACT: This article contains data on nanoporous carbon materials coming from lignocellulosic components. Such data is directly related to the research paper "Insights into the design of carbon electrodes coming from lignocellulosic components pyrolysis with potential application in energy storage devices: A combined in silico and experimental study" [1]. In this work, the geometrical parameters of nanoporous carbon systems were found with Molecular Dynamics (MD) simulations at the ReaxFF level. The tridimensional structures of such carbon systems are given in Cartesian coordinates. They were computed at different heating rates, simulating the conditions observed in pyrolysis processes of Agave angustifolia leaves, which were carried out in a solar furnace. Nanoporous carbon systems are characterized with radial distribution functions (RDF) and ring distribution profiles.

SUBMITTER: Muniz J

PROVIDER: S-EPMC6454095 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Geometrical structure data of nanoporous carbon systems obtained from computer simulated pyrolysis.

Muñiz Jesús J Espinosa-Torres Néstor David ND Guillén-López Alfredo A Longoria Adriana A Cuentas-Gallegos Ana Karina AK Robles Miguel M

Data in brief 20190328

This article contains data on nanoporous carbon materials coming from lignocellulosic components. Such data is directly related to the research paper "Insights into the design of carbon electrodes coming from lignocellulosic components pyrolysis with potential application in energy storage devices: A combined <i>in silico</i> and experimental study" [1]. In this work, the geometrical parameters of nanoporous carbon systems were found with Molecular Dynamics (MD) simulations at the ReaxFF level. ...[more]

PMID: 31008160

Similar Datasets

Synthesis of CuNP-Modified Carbon Electrodes Obtained by Pyrolysis of Paper.

Project description:A one-step approach for the synthesis and integration of copper nanoparticles (CuNPs) onto paper-based carbon electrodes is herein reported. The method is based on the pyrolysis (1000 °C under a mixture of 95% Ar / 5% H2 for 1 hour) of paper strips modified with a saturated solution of CuSO4 and yields to the formation of abundant CuNPs on the surface of carbonized cellulose fibers. The resulting substrates were characterized by a combination of scanning electron microscopy, EDX, Raman spectroscopy as well as electrical and electrochemical techniques. Their potential application, as working electrodes for nonenzymatic amperometric determination of glucose, was then demonstrated (linear response up to 3 mM and a sensitivity of 460 ± 8 ?A·cm-2·mM-1). Besides being a simple and inexpensive process for the development of electrochemically-active substrates, this approach opens new possibilities for the in-situ synthesis of metallic nanoparticles without the traditional requirements of solutions and adjuvants.

| S-EPMC4742375 | biostudies-other

Hierarchical Nanoporous Sn/SnOx Systems Obtained by Anodic Oxidation of Electrochemically Deposited Sn Nanofoams.

Project description:A simple two-step electrochemical method for the fabrication of a new type of hierarchical Sn/SnOx micro/nanostructures is proposed for the very first time. Firstly, porous metallic Sn foams are grown on Sn foil via hydrogen bubble-assisted electrodeposition from an acidulated tin chloride electrolyte. As-obtained metallic foams consist of randomly distributed dendrites grown uniformly on the entire metal surface. The estimated value of pore diameter near the surface is ~35 µm, while voids with a diameter of ~15 µm appear in a deeper part of the deposit. Secondly, a layer of amorphous nanoporous tin oxide (with a pore diameter of ~60 nm) is generated on the metal surface by its anodic oxidation in an alkaline electrolyte (1 M NaOH) at the potential of 4 V for various durations. It is confirmed that if only optimal conditions are applied, the dendritic morphology of the metal foam does not change significantly, and an open-porous structure is still preserved after anodization. Such kinds of hierarchical nanoporous Sn/SnOx systems are superhydrophilic, contrary to those obtained by thermal oxidation of metal foams which are hydrophobic. Finally, the photoelectrochemical activity of the nanostructured metal/metal oxide electrodes is also presented.

| S-EPMC7152847 | biostudies-literature

Experimentally obtained and computer-simulated X-ray asymmetric eight-beam pinhole topographs for a silicon crystal.

Project description:In this study, experimentally obtained eight-beam pinhole topographs for a silicon crystal using synchrotron X-rays were compared with computer-simulated images, and were found to be in good agreement. The experiment was performed with an asymmetric all-Laue geometry. However, the X-rays exited from both the bottom and side surfaces of the crystal. The simulations were performed using two different approaches: one was the integration of the n-beam Takagi-Taupin equation, and the second was the fast Fourier transformation of the X-ray amplitudes obtained by solving the eigenvalue problem of the n-beam Ewald-Laue theory as reported by Kohn & Khikhlukha [Acta Cryst. (2016), A72, 349-356] and Kohn [Acta Cryst. (2017), A73, 30-38].

| S-EPMC6492489 | biostudies-literature

Experimentally obtained and computer-simulated X-ray non-coplanar 18-beam pinhole topographs for a silicon crystal.

Project description:Non-coplanar 18-beam X-ray pinhole topographs for a silicon crystal were computer simulated by fast Fourier transforming the X-ray rocking amplitudes that were obtained by solving the n-beam (n = 18) Ewald-Laue dynamical theory (E-L&FFT method). They were in good agreement with the experimentally obtained images captured using synchrotron X-rays. From this result and further consideration based on it, it has been clarified that the X-ray diffraction intensities when n X-ray waves are simultaneously strong in the crystal can be computed for any n by using the E-L&FFT method.

| S-EPMC6492490 | biostudies-literature

Geometrical confinement of gadolinium-based contrast agents in nanoporous particles enhances T1 contrast.

Project description:Magnetic resonance imaging contrast agents are currently designed by modifying their structural and physiochemical properties to improve relaxivity and to enhance image contrast. Here, we show a general method for increasing relaxivity by confining contrast agents inside the nanoporous structure of silicon particles. Magnevist, gadofullerenes and gadonanotubes were loaded inside the pores of quasi-hemispherical and discoidal particles. For all combinations of nanoconstructs, a boost in longitudinal proton relaxivity r(1) was observed: Magnevist, r(1) ? 14 mM(-1) s(-1)/Gd(3+) ion (? 8.15 × 10(+7) mM(-1) s(-1)/construct); gadofullerenes, r(1) ? 200 mM(-1) s(-1)/Gd(3+) ion (? 7 × 10(+9) mM(-1) s(-1)/construct); gadonanotubes, r(1) ? 150 mM(-1) s(-1)/Gd(3+) ion (? 2 × 10(+9) mM(-1) s(-1)/construct). These relaxivity values are about 4 to 50 times larger than those of clinically available gadolinium-based agents (? 4 mM(-1) s(-1)/Gd(3+) ion). The enhancement in contrast is attributed to the geometrical confinement of the agents, which influences the paramagnetic behaviour of the Gd(3+) ions. Thus, nanoscale confinement offers a new and general strategy for enhancing the contrast of gadolinium-based contrast agents.

| S-EPMC2974055 | biostudies-literature

Dynamic co-catalysis of Au single atoms and nanoporous Au for methane pyrolysis.

Project description:Nanocatalysts and single-atom catalysts are both vital for heterogeneous catalysis. They are recognized as two different categories of catalysts. Nevertheless, recent theoretical works have indicated that Au nanoparticles/clusters release Au single atoms in CO oxidation, and they co-catalyze the oxidation. However, to date, neither experimental evidence for the co-catalysis nor direct observations on any heterogeneous catalysis process of single-atom catalysts are reported. Here, the dynamic process of nanoporous Au to catalyze methane pyrolysis is monitored by in situ transmission electron microscopy with high spatial-temporal resolutions. It demonstrates that nanoporous Au surfaces partially disintegrate, releasing Au single atoms. As demonstrated by DFT calculation, the single atoms could co-catalyze the reaction with nanoporous Au. Moreover, the single atoms dynamically aggregate into nanoparticles, which re-disintegrate back to single atoms. This work manifests that under certain conditions, the heterogeneous catalysis processes of nanocatalysts and single-atom catalysts are not independent, where their dynamic co-catalysis exists.

| S-EPMC7174348 | biostudies-literature

The Role of Computer Simulation in Nanoporous Metals-A Review.

Project description:Nanoporous metals (NPMs) have proven to be all-round candidates in versatile and diverse applications. In this decade, interest has grown in the fabrication, characterization and applications of these intriguing materials. Most existing reviews focus on the experimental and theoretical works rather than the numerical simulation. Actually, with numerous experiments and theory analysis, studies based on computer simulation, which may model complex microstructure in more realistic ways, play a key role in understanding and predicting the behaviors of NPMs. In this review, we present a comprehensive overview of the computer simulations of NPMs, which are prepared through chemical dealloying. Firstly, we summarize the various simulation approaches to preparation, processing, and the basic physical and chemical properties of NPMs. In this part, the emphasis is attached to works involving dealloying, coarsening and mechanical properties. Then, we conclude with the latest progress as well as the future challenges in simulation studies. We believe that highlighting the importance of simulations will help to better understand the properties of novel materials and help with new scientific research on these materials.

| S-EPMC5455492 | biostudies-other

Hollow carbon nanobubbles: monocrystalline MOF nanobubbles and their pyrolysis.

Project description:While bulk-sized metal-organic frameworks (MOFs) face limits to their utilization in various research fields such as energy storage applications, nanoarchitectonics is believed to be a possible solution. It is highly challenging to realize MOF nanobubbles with monocrystalline frameworks. By a spatially controlled etching approach, here, we can achieve the synthesis of zeolitic imidazolate framework (ZIF-8) nanobubbles with a uniform size of less than 100 nm. Interestingly, the ZIF-8 nanobubbles possess a monocrystalline nanoshell with a thickness of around 10 nm. Under optimal pyrolytic conditions, the ZIF-8 nanobubbles can be converted into hollow carbon nanobubbles while keeping their original shapes. The structure of the nanobubble enhances the fast Na+/K+ ion intercalation performance. Such remarkable improvement cannot be realized by conventional MOFs or their derived carbons.

| S-EPMC5436298 | biostudies-literature

Process-Structure Linkages Using a Data Science Approach: Application to Simulated Additive Manufacturing Data.

Project description:A novel data science workflow is developed and demonstrated to extract process-structure linkages (i.e., reduced-order model) for microstructure evolution problems when the final microstructure depends on (simulation or experimental) processing parameters. This workflow consists of four main steps: data pre-processing, microstructure quantification, dimensionality reduction, and extraction/validation of process-structure linkages. Methods that can be employed within each step vary based on the type and amount of available data. In this paper, this data-driven workflow is applied to a set of synthetic additive manufacturing microstructures obtained using the Potts-kinetic Monte Carlo (kMC) approach. Additive manufacturing techniques inherently produce complex microstructures that can vary significantly with processing conditions. Using the developed workflow, a low-dimensional data-driven model was established to correlate process parameters with the predicted final microstructure. Additionally, the modular workflows developed and presented in this work facilitate easy dissemination and curation by the broader community.

| S-EPMC6946012 | biostudies-literature

Parametric Study on Microwave-Assisted Pyrolysis Combined KOH Activation of Oil Palm Male Flowers Derived Nanoporous Carbons.

Project description:Oil palm male flowers (PMFs), an abundant agricultural waste from oil palm plantation in Thailand, have been utilized as an alternative precursor to develop nanoporous carbons (NPCs) via microwave-assisted pyrolysis combined potassium hydroxide (KOH) activation. The influences of relevant processing variables, such as activating agent ratio, microwave power, and activation time on the specific pore characteristics, surface morphology, and surface chemistry of PMFs derived nanoporous carbons (PMFCs) have been investigated to explore the optimum preparation condition. The optimum condition under a microwave radiation power of 700 W, activation holding time of 6 min, and activating agent ratio of 2:1 obtained the PMFC with the highest Brunauer-Emmett-Teller (BET) surface area and total pore volume approximately of 991 m2/g and 0.49 cm3/g, composed of a carbon content of 74.56%. Meanwhile, PMFCs have a highly microporous structure of about 71.12%. Moreover, activating agent ratio and microwave radiation power indicated a significant influence on the surface characteristics of PMFCs. This study revealed the potential of oil palm male flowers for the NPCs' production via microwave-assisted KOH activation with a short operating-time condition.

| S-EPMC7345693 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data