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At least 37 records · Page 2Linked to original sources
PubMed2005

Water clusters on graphite: methodology for quantum chemical a priori prediction of reaction rate constants.

The properties, interactions, and reactions of cyclic water clusters (H(2)O)(n=1-5) on model systems for a graphite surface have been studied using pure B3LYP, dispersion-augmented density functional tight binding (DFTB-D), and integrated ONIOM(B3LYP:DFTB-D) methods. Coronene C(24)H(12) as well as polycircumcoronenes C(96)H(24) and C(216)H(36) in monolayer, bilayer, and trilayer arrangements were used as model systems to simulate ABA bulk graphite. Structures, binding energies, and vibrational frequencies of water clusters on mono- and bilayer graphite models have been calculated, and structural changes and frequency shifts due to the water cluster-graphite interactions are discussed. ONIOM(B3LYP:DFTB-D) with coronene and water in the high level and C(96)H(24) in the low level mimics the effect of extended graphite pi-conjugation on the water-graphite interaction very reasonably and suggests that water clusters only weakly interact with graphite surfaces, as suggested by the fact that water is an excellent graphite lubricant. We use the ONIOM(B3LYP:DFTB-D) method to predict rate constants for model pathways of water dissociative adsorption on graphite. Quantum chemical molecular dynamics (QM/MD) simulations of water clusters and water addition products on the C(96)H(24) graphite model are presented using the DFTB-D method. A three-stage strategy is devised for a priori investigations of high temperature corrosion processes of graphite surfaces due to interaction with water molecules and fragments.

Journal Article↗
PubMed2006

Graphitic structures by design.

It is shown that self-supporting graphitic structures of specific shape can be grown in a variety of forms, from nanoscale to macroscale, on metal templates, in a fuel-rich mixture of ethylene and oxygen at temperatures between 750 and 900 K. The evidence presented suggests graphite can be grown in any shape created from catalytic metals (e.g., Ni) under the proper conditions of temperature and gas composition. Structures produced include macroscale bodies, centimeters in dimension, composed of micrometer-scale graphite elements such as graphite "foam" and regular graphite "lattices". Nanoscale hollow graphite spheres were also produced. The production rate in the apparatus employed was roughly shown to be 1 layer/s and was steady with time over several hours. The process of producing self-supporting bodies generally produces hollow graphite structures, as the underlying metal template must be removed by acid following the completion of graphite growth. The process is believed to be possible only in an environment, such as combustion, in which a high concentration of particular radical species is present in the vicinity of the template surface. The following process is postulated: (i) a single layer of graphite is formed from gas-phase radicals by the catalytic action of the metal template, (ii) additional graphite growth is "autocatalytic" and occurs via the decomposition of radicals on the surface and the incorporation of "free" carbon atoms, or other radical fragments, into "edge sites" on the graphite surface.

Journal Article↗
PubMed2006

Transport of atomic hydrogen through graphite and its reaction with azoaromatic compounds.

Graphite is a major non-iron component in commercial iron granules that are typically used for groundwater remediation. Recent studies suggest graphite inclusions in commercial iron may serve as both adsorption and reaction sites for nitrogenous pollutants such as nitroaromatics, nitrate esters, and heterocyclic nitramines. In this study, we investigated graphite-mediated reduction of azoaromatic compounds with elemental iron in dialysis cells, where azo compounds and iron were physically separated by graphite foil. Both the nonpolar azobenzene and the water-soluble orange G were reduced to aniline, suggesting that exposed graphite in granular iron may mediate reduction of both polar and nonpolar compounds. Orange G reduction was zero-order and commenced after a long initial lag. Both the lag time and the zero-order rate constant varied with graphite thickness, consistent with the explanation that orange G reduction was limited by atomic hydrogen, which was formed via anaerobic iron corrosion and spilled over to graphite. Involvement of atomic hydrogen was confirmed by detection of deuterated aniline when iron was placed in a D2O-based buffer. Our results indicate that atomic hydrogen is mobile in graphite at room temperature, is reactive toward azoaromatic compounds, and may be consumed during transport in graphite.

Azo Compounds↗
PubMed2004

Raman scattering of non-planar graphite: arched edges, polyhedral crystals, whiskers and cones.

Planar graphite has been extensively studied by Raman scattering for years. A comparative Raman study of several different and less common non-planar graphitic materials is given here. New kinds of graphite whiskers and tubular graphite cones (synthetic and natural) have been introduced. Raman spectroscopy has been applied to the characterization of natural graphite crystal edge planes, an individual graphite whisker, graphite polyhedral crystals and tubular graphite cones. Almost all of the observed Raman modes were assigned according to the selection rules and the double-resonance Raman mechanism. The polarization properties related to the structural features, the line shape of the first-order dispersive mode and its combination modes, the frequency variation of some modes in different carbon materials and other unique Raman spectral features are discussed here in detail.

Crystallization↗
PubMed1983

Graphite pneumoconiosis. A review of etiologic and epidemiologic aspects.

Six hundred and five cases of graphite pneumoconiosis have been reported in the literature. In 39 cases the diagnosis was based on or supported by autopsy or lung biopsy results. Only 14 of the 39 cases were presented with relatively complete documentation as to details about dust exposure. Only one of these completely documented cases suggested that nearly pure graphite may cause graphite pneumoconiosis. Eleven experimental studies on animals dealt with the effect of graphite dust on various tissues, and nine with the effect on lung tissue. The three studies on the effect of pure or nearly pure graphite gave no unanimous conclusion. Five out of six studies dealing with graphite containing silica demonstrated fibrogenic effect on the lungs. Most of the 18 epidemiologic studies of workers exposed to graphite dust are invalid because they do not comply with ordinary methodologic requirements. The present state of knowledge does not exclude the possibility that analytically pure graphite may cause pneumoconiosis although the majority of the evidence indicates that pneumoconiosis is a mixed-dust type of lung reaction.

Animals↗
PubMed2002

Detection of graphite using laser microprobe mass analysis of a transbronchial biopsy from a foundry worker with mixed dust pneumoconiosis.

Inhalation of dust containing graphite can cause lung disease in foundry workers and workers in graphite mines or mills. Mixed dust pneumoconiosis caused by long-term occupational exposure to graphite dust is a rare disease. Only a few cases of graphite pneumoconiosis have been reported in literature, and these were usually diagnosed post mortem. Our report is of an 80-year-old male patient who had worked in an iron foundry for 20 years and whose work had entailed regular contact with ground graphite and foundry vapors. Chest x-rays revealed both a reticular and nodular pattern in the lung, moderate apical distractions and pleural scarring, all of which were confirmed by high-resolution computed tomography. Bronchoalveolar lavage and transbronchial biopsies were also consistent with mixed dust pneumoconiosis, and due to the long-term dust exposure, graphite pneumoconiosis was strongly suspected. To confirm this diagnosis, the chemical composition of the dark granules in the semi-thin histological sections of the transbronchial biopsies were analyzed using laser microprobe mass spectroscopy. The mass spectra of these black particles were consistent with those of natural graphite powder. Comparative analyses of normal lung tissue did not produce similar spectral patterns. We conclude that histology and cytology does not always suffice to confirm a diagnosis of graphite pneumoconiosis, because black particles are also found in conditions resulting from other exposures, such as heavy smoking or coal mining. Analysis of the composition of particles deposited in the lung tissue offers more precise information, which can be used as evidence in occupational and forensic medicine. Laser microprobe mass spectroscopy can assess the mineral dust load in lung samples.

Aged↗
PubMed2000

Graphitized carbons for solid-phase extraction.

The objective of this review is to provide updated information about the most important features of graphitized carbonaceous sorbents used for solid-phase extraction (SPE) of organic compounds from liquid natural matrices or extracts. The surface characteristics of graphitized carbon blacks and porous graphitic carbons are described which are responsible for the various types interactions (hydrophobic, electronic and ion-exchange) with analytes. The method development is given which is based on the prediction from liquid chromatographic retention data obtained using porous graphitic carbon. Emphasis is placed on their capability for trapping very polar and water-soluble analytes from aqueous samples. Comparison is made between carbon-based SPE sorbents and other reversed-phase materials such as octadecyl silicas and highly cross-linked copolymers. Especially, the difficulty encountered for the desorption of some strongly retained analytes is explained by LC data and solutions are given for optimizing the composition and volume of the desorption solution. Many examples illustrate the various common features of graphitized carbons which are the extraction of very polar analytes and multiresidue extractions. Some applications are specific to graphitized carbon black due to the presence of surface functional groups. They include the extraction of anionic compounds such as benzene and naphthalene sulfonates or acidic pesticides. Other applications are specific to porous graphitic carbon due to its flat and homogeneous surface. One example is the trace extraction of coplanar polychlorinated biphenyls (PCBs), dibenzo-p-dioxins and dibenzofurans from other PCB congeners.

Chromatography, Liquid↗
PubMed2005

Characterization of aromatic compound sorptive interactions with black carbon (charcoal) assisted by graphite as a model.

Molecular interactions controlling the sorption of pollutants to environmental black carbons (soot, charcoal) are not well-resolved. Sorption of a series of aromatic compounds was studied to wood charcoal and nonporous graphite powder as a model adsorbent. Issues of concern were the possible involvement of pi-pi electron donor-acceptor (EDA) interactions of electron-poor and electron-rich solutes with the graphene (polycyclic aromatic) surface and size exclusion effects. Sorption of pi-acceptors, benzonitrile (BNTL), 4-nitrotoluene (MNT), 2,4-dinitrotoluene (DNT), and 2,4,6-trinitrotoluene (TNT), and to a lesser extent pi-donor solutes, naphthalene (NAPH) and phenanthrene (PHEN), was greater than predicted by hydrophobic driving forces in accord with their acceptor or donor strength. Hydrophobic effects were estimated using a concentration-dependent free energy relationship between adsorption and partitioning into an inert solvent (n-hexadecane or benzene) for a non-donor/non-acceptor calibration set (benzene and chlorinated and methylated benzenes). Molecular complexation between acceptors and model graphene donors, NAPH, PHEN, and pyrene (PYR), in chloroform and benzene was tracked by ring-current induced upfield shifts in the 1H NMR spectrum and by charge-transfer bands in the UV/visible spectrum. The EDA component of graphite-water adsorption for the acceptors correlated with the NMR-determined complexation constant with the model donors in chloroform, which, in turn, correlated with pi-acceptor strength (TNT > DNT > MNT > BNTL) and pi-donor strength (PYR > PHEN > NAPH). Charcoal-graphite isotherms calculated from charcoal-water and graphite-water isotherms indicated molecular sieving effects on charcoal for tetrasubstituted benzenes (tetramethylbenzenes and TNT) and some trisubstituted benzenes (1,3,5-trichlorobenzene, possibly DNT). When steric effects are taken into account, the order in adsorption among acceptors was qualitatively similar for graphite and charcoal. The results suggest pi-pi EDA interactions of the acceptors-and possibly donors, although the calibration set may underestimate the hydrophobic effect for fused ring systems-with both graphite and charcoal surfaces. For graphite, it is postulated that pi-acceptors interact with electron-rich regions of the basal plane near edges and defects and that pi-donors interact with electron-depleted regions further away. A similar mechanism may operate on the charcoal but would be modified by the (mostly) electron-withdrawing effects of 0 functionality on the edges of graphene sheets.

Adsorption↗
PubMed2002

The role of de-excitation electrons in measurements with graphite extrapolation chambers.

A method is described for determining the absorbed dose to graphite formedium energy x-rays (50-300 kV). The experimental arrangement consists of an extrapolation chamber which is part of a cylindrical graphite phantom of 30 cm diameter and 13 cm depth. The method presented is an extension of the so-called two-component model. In this model the absorbed dose to graphite is derived from the absorbed dose to the air of the cavity formed by the measuring volume. Considering separately the contributions of the absorbed dose to air in the cavity from electrons produced in Compton and photoelectric interactions this dose can be converted to the absorbed dose to graphite in the limit of zero plate separation. The extension of the two-component model proposed in this paper consists of taking into account the energy transferred to de-excitation electrons, i.e. Auger electrons, which are produced as a consequence of a photoelectric interaction or a Compton scattering process. For the system considered, these electrons have energies in the range between about 200 eV and 3 keV and hence a range in air at atmospheric pressure of 0.2 mm or less. As the amount of energy transferred to the de-excitation electrons is different per unit mass in air and in graphite, there is a region, about 0.2 mm thick, of disturbed electronic equilibrium at the graphite-to-air interface. By means of the extension proposed, the x-ray tube voltage range over which a graphite extrapolation chamber can be used is lowered from 100 kV in the case of the two-component model down to at least 50 kV.

Computer Simulation↗