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At least 829 records · Page 46Linked to original sources
PubMed2006

A counter-current parallel-plate membrane denuder for the non-specific removal of trace gases.

In this paper we present a counter-current parallel-plate membrane diffusion denuder for the non-specific removal of trace gases from an air flow. In this design, gaseous pollutants are removed by diffusing from a sample channel to two purge channels by crossing microporous membranes. In the laboratory, at a sample flow rate of 5 L/min and purge flow rates of 5 L/min each, gas removal efficiencies ranged from 84% for CO to 72% for SF6. Removal efficiencies increased with lower sample flow rate, a higher sample to purge flow rate ratio, a longer channel length, and using molecules with higher diffusion coefficient. Removal efficiencies were, however, not affected by the sample channel height. In addition, gas penetration was exponentially associated with the product of channel length, diffusion coefficient, and the inverse of sample flow rate. Particle losses were significant (10-25% losses) only for particles smaller than 50 nm. In a field evaluation, the denuder's performance was tested with an aerosol produced in a photochemical chamber. The denuder's performance was similar to that observed in the laboratory and was stable over time. Finally, the denuder was tested with a semivolatile organic aerosol. Particle mass losses due to volatilization were about 30%.

Aerosols↗
PubMed2006

Porous metal-organic framework with coordinatively unsaturated Mn(II) sites:sorption properties for various gases.

A 3D porous metal-organic framework generating 1D channels, [Mn(NDC)(DEF)]n (1), has been prepared from the solvothermal reaction of Mn(II) and 2,6-naphthalenedicarboxylic acid (H2NDC) in diethylformamide (DEF). When DEF molecules coordinating Mn(II), which occupy the channels, are removed from 1 by heating the crystal of 1 at 250 degrees C under vacuum for 18 h, structural change occurs as evidenced by X-ray powder diffraction patterns. Desolvated solid [Mn(NDC)]n (2), which contains coordinatively unsaturated Mn(II) sites, reveals remarkable sorption capabilities for N2, H2, CO2, and CH4 gases and exhibits type I sorption behavior indicative of permanent microporosity.

Journal Article↗
PubMed2003

Single-wall carbon nanotube interaction with gases: sample contaminants and environmental monitoring.

Here, we show that residual contaminants in purified single-wall carbon nanotube bundles may be responsible for the reported sensitivity of the electronic and transport properties to oxygen. Removal of these contaminants makes the electronic spectra insensitive to O(2), CO, H(2)O, and N(2), while a strong sensitivity to NO(2), SO(2), and NH(3) is observed, confirming the possible application of single-wall nanotubes as powerful sensors capable of measuring environmentally significant levels of toxic gases.

Journal Article↗
PubMed2005

Methyl cation affinities of rare gases and nitrogen and the heat of formation of diazomethane.

The methyl cation affinities of the rare gases have been calculated at 0 and 298 K by using coupled cluster theory including noniterative, quasiperturbative triple excitations with the new correlation-consistent basis sets for Xe up through aug-cc-pV5Z in some cases. To achieve near chemical accuracy (+/-1 kcal/mol) in the thermodynamic properties, we add to the estimated complete basis set valence binding energies, based on frozen core coupled cluster theory energies, two corrections: (1) a core/valence correction and (2) a scalar relativistic correction. Vibrational zero-point energies were computed at the coupled cluster level of theory at the CCSD(T)/aug-cc-pVDZ level. The calculated rare gas methyl cation affinities (MCA in kcal/mol) at 298 K are the following: MCA(He) = 1.7, MCA(Ne) = 2.5, MCA(Ar) = 16.9, MCA(Kr) = 25.5, and MCA(Xe) = 36.6. Because of the importance of the MCA(N(2)) in the experimental measurements of the MCA scale, we calculated a number of quantities associated with CH(3)N(2)(+) and CH(2)N(2). The calculated values for diazomethane at 298 K are: DeltaH(f)(CH(2)N(2)) = 65.3 kcal/mol, PA(CH(2)N(2)) = 211.9 kcal/mol, and MCA(N(2)) = 43.2 kcal/mol.

Journal Article↗
PubMed2005

Adsorption of gases in metal organic materials: comparison of simulations and experiments.

Molecular simulations using standard force fields have been carried out to model the adsorption of various light gases on a number of different metal organic framework-type materials. The results have been compared with the available experimental data to test the validity of the model potentials. We observe good agreement between simulations and experiments for a number of different cases and very poor agreement in other cases. Possible reasons for the discrepancy in simulated and measured isotherms are discussed. We predict hydrogen adsorption isotherms at 77 and 298 K in a number of different metal organic framework materials. The importance of quantum diffraction effects and framework charges on the adsorption of hydrogen at 77 K is discussed. Our calculations indicate that at room temperature none of the materials that we have tested is able to meet the requirements for on-board hydrogen storage for fuel cell vehicles. We have calculated the volume available in a given sorbent at a specified adsorption energy (density of states). We discuss how this density of states can be used to assess the effectiveness of a sorbent material for hydrogen storage.

Journal Article↗
PubMed2005

Self-diffusion and transport diffusion of light gases in metal-organic framework materials assessed using molecular dynamics simulations.

Metal-organic framework (MOF) materials pose an interesting alternative to more traditional nanoporous materials for a variety of separation processes. Separation processes involving nanoporous materials can be controlled by either adsorption equilibrium, diffusive transport rates, or a combination of these factors. Adsorption equilibrium has been studied for a variety of gases in MOFs, but almost nothing is currently known about molecular diffusion rates in MOFs. We have used equilibrium molecular dynamics (MD) to probe the self-diffusion and transport diffusion of a number of small gas species in several MOFs as a function of pore loading at room temperature. Specifically, we have studied Ar, CH4, CO2, N2, and H2 diffusion in MOF-5. The diffusion of Ar in MOF-2, MOF-3, and Cu-BTC has been assessed in a similar manner. Our results greatly expand the range of MOFs for which data describing molecular diffusion is available. We discuss the prospects for exploiting molecular transport properties in MOFs in practical separation processes and the future role of MD simulations in screening families of MOFs for these processes.

Journal Article↗
PubMed2006

Transport diffusion of gases is rapid in flexible carbon nanotubes.

Molecular dynamics simulations of rigid, defect-free single-walled carbon nanotubes have previously suggested that the transport diffusivity of gases adsorbed in these materials can be orders of magnitude higher than any other nanoporous material (A. I. Skoulidas et al., Phys. Rev. Lett. 2002, 89, 185901). These simulations must overestimate the molecular diffusion coefficients because they neglect energy exchange between the diffusing molecules and the nanotube. Recently, Jakobtorweihen et al. have reported careful simulations of molecular self-diffusion that allow nanotube flexibility (Phys. Rev. Lett. 2005, 95, 044501). We have used the efficient thermostat developed by Jakobtorweihen et al. to examine the influence of nanotube flexibility on the transport diffusion of CH4 in (20,0) and (15,0) nanotubes. The inclusion of nanotube flexibility reduces the transport diffusion relative to the rigid nanotube by roughly an order of magnitude close to zero pressure, but at pressures above about 1 bar the transport diffusivities for flexible and rigid nanotubes are very similar, differing by less than a factor or two on average. Hence, the transport diffusivities are still extremely large compared to other known materials when flexibility is taken into account.

Journal Article↗
PubMed2004

Effect of surface-perturbed intermolecular interaction on adsorption of simple gases on a graphitized carbon surface.

In this paper, we investigate the effect of the solid surface on the fluid-fluid intermolecular potential energy. This modified fluid-fluid interaction energy due to the inducement of a solid surface is used in the grand canonical Monte Carlo (GCMC) simulation of various noble gases, nitrogen, and methane on graphitized thermal carbon black. This effect is such that the effective interaction potential energy between two particles close to surface is less than the potential energy if the solid substrate is not present. With this modification the GCMC simulation results agree extremely well with the experimental data over a wide range of pressures while the simulation results with the unmodified potential energy give rise to a shoulder near the neighborhood of monolayer coverage and the significant overprediction of the second and higher layer coverages. In particular the unmodified GCMC results exhibit very sharp change in those higher layers while the experimental data have a much gradual change in the uptake. We will illustrate this theory with adsorption data of argon, xenon, neon, nitrogen, and methane on graphitized thermal carbon black.

Journal Article↗
PubMed2002

Monitoring xenon in the breathing circuit with a thermal conductivity sensor. Comparison with a mass spectrometer and implications on monitoring other gases.

OBJECTIVE: To test the accuracy of a thermal conductivity xenon sensor in vitro and in vivo and to test the effect of xenon on other anesthetic gas analyzers as determined by a mass spectrometry gold standard. METHODS: The xenon concentration was measured with a prototype of a thermal conductivity sensor and a mass spectrometer in vitro and in 6 patients. Further in vitro experiments determined the impact of xenon on the measurements of oxygen, carbon dioxide and desflurane with three commercially available anesthesia gas monitors. RESULTS: In vitro the thermal conductivity sensor and an associated computer, when calibrated against a mass spectrometer using a third order polynomial calibration curve measured the xenon concentration to a 95% confidence limit of -1.2 to +1.8 vol% compared to mass spectrometry. In vivo and under clinical conditions with a mixture of xenon, O2 and CO2 the 95% confidence limit was -2.5 to +1.6 vol% with a mean bias of -0.5 vol% over a concentration range of 20 to 70 vol%. Xenon induced a clinically relevant bias on the measurements of oxygen (up to 5 vol%), carbon dioxide and desflurane (both twofold overestimation) in a Hewlett-Packard M1025B monitor. In contrast there was only a small bias on the measurements of a Drager PM8060 and a Datex AS3 compact monitor, which was statistically significant (oxygen and desflurane) but clinically irrelevant. CONCLUSION: Thermal conductivity is a clinically useful technique to measure xenon in the breathing circuit despite its statistically significant but clinically irrelevant error compared to mass spectrometry. Other gases of interest have to be measured with selected monitors explicitly approved or tested for use with xenon.

Anesthesiology↗
PubMed2001

Effects of sustained pressure application on compliance and blood gases in healthy porcine lungs.

BACKGROUND: Short periods of sustained increase in airway pressures (Press(up)) are believed to re-open lung areas that collapsed upon induction of anaesthesia. Recruitment of alveolar surface is usually assessed in terms of changes in the pressure-volume (PV) curve. The purpose of this study was to analyse PV-curves before and after a Press(up) and to ascertain whether such changes are compatible with the concept of recruitment of lung volume. METHODS: During ketamine anaesthesia, 12 healthy piglets were subjected to a Press(up) with end-expiratory pressure (PEEP) of 12 cmH2O and end-inspiratory pressure of 40 cmH2O. Before and after Press(up), PV-curves were obtained from a slow insufflation of 630 ml at zero PEEP (ZEEP). RESULTS: Compliance was non-linear both before and after Press(up) increasing up to 300 ml and sharply decreasing thereafter. After Press(up), the entire compliance curve was shifted to a higher absolute level. Up to 100 ml and a pressure level corresponding to the lower inflection point on the PV-curve (LIP), compliance was higher before Press(up). No effects on blood gases could be observed. CONCLUSION: If the similar shape of the compliance curve corresponds to a similar chain of re-opening and overdistension events, this would imply that all volume gained by Press(up) is lost within 10 min, without explaining the higher absolute compliance following Press(up). We speculate that a) re-opening of rapidly collapsing small airways determines the initial compliance increase; b) the lower compliance after Press(up) until LIP indicates reduced intratidal re-opening of lung regions; and c) changes in bronchomotor tone induced by Press(up) raise the absolute compliance, with a similar scenario of alveolar and small airway recruitment now taking place but at different degrees of airway stiffness.

Airway Resistance↗
PubMed2001

The role of microbial mats in the production of reduced gases on the early Earth.

The advent of oxygenic photosynthesis on Earth may have increased global biological productivity by a factor of 100-1,000 (ref. 1), profoundly affecting both geochemical and biological evolution. Much of this new productivity probably occurred in microbial mats, which incorporate a range of photosynthetic and anaerobic microorganisms in extremely close physical proximity. The potential contribution of these systems to global biogeochemical change would have depended on the nature of the interactions among these mat microorganisms. Here we report that in modern, cyanobacteria-dominated mats from hypersaline environments in Guerrero Negro, Mexico, photosynthetic microorganisms generate H2 and CO-gases that provide a basis for direct chemical interactions with neighbouring chemotrophic and heterotrophic microbes. We also observe an unexpected flux of CH4, which is probably related to H2-based alteration of the redox potential within the mats. These fluxes would have been most important during the nearly 2-billion-year period during which photosynthetic mats contributed substantially to biological productivity-and hence, to biogeochemistry-on Earth. In particular, the large fluxes of H2 that we observe could, with subsequent escape to space, represent a potentially important mechanism for oxidation of the primitive oceans and atmosphere.

Atmosphere↗
PubMed2002

A nebula of gases from Io surrounding Jupiter.

Several planetary missions have reported the presence of substantial numbers of energetic ions and electrons surrounding Jupiter; relativistic electrons are observable up to several astronomical units (au) from the planet. A population of energetic (>30[?]keV) neutral particles also has been reported, but the instrumentation was not able to determine the mass or charge state of the particles, which were subsequently labelled energetic neutral atoms. Although images showing the presence of the trace element sodium were obtained, the source and identity of the neutral atoms---and their overall significance relative to the loss of charged particles from Jupiter's magnetosphere---were unknown. Here we report the discovery by the Cassini spacecraft of a fast (>103[?]km[?]s-1) and hot magnetospheric neutral wind extending more than 0.5[?]au from Jupiter, and the presence of energetic neutral atoms (both hot and cold) that have been accelerated by the electric field in the solar wind. We suggest that these atoms originate in volcanic gases from Io, undergo significant evolution through various electromagnetic interactions, escape Jupiter's magnetosphere and then populate the environment around the planet. Thus a 'nebula' is created that extends outwards over hundreds of jovian radii.

Journal Article↗
PubMed1999

The effects of hyperoxic and hypercarbic gases on tumour blood flow.

Carbogen (95% O2 and 5% CO2) has been used in preference to 100% oxygen (O2) as a radiosensitizer, because it is believed that CO2 blocks O2-induced vasoconstriction. However, recent work suggests that both normal and tumour arterioles of dorsal flap window chambers exhibit the opposite: no vasoconstriction vs constriction for O2 vs carbogen breathing respectively. We hypothesized that CO2 content might cause vasoconstriction and investigated the effects of three O2-CO2 breathing mixtures on tumour arteriolar diameter (TAD) and blood flow (TBF). Fischer 344 rats with R3230Ac tumours transplanted into window chambers breathed either 1%, 5%, or 10% CO2 + O2. Intravital microscopy and laser Doppler flowmetry were used to measure TAD and TBF respectively. Animals breathing 1% CO2 had increased mean arterial pressure (MAP), no change in heart rate (HR), transient reduction in TAD and no change in TBF. Rats breathing 5% CO2 (carbogen) had transiently increased MAP, decreased HR, reduced TAD and a sustained 25% TBF decrease. Animals exposed to 10% CO2 experienced a transient decrease in MAP, no HR change, reduced TAD and a 30-40% transient TBF decrease. The effects on MAP, HR, TAD and TBF were not CO2 dose-dependent, suggesting that complex physiologic mechanisms are involved. Nevertheless, when > or = 5% CO2 was breathed, there was clear vasoconstriction and TBF reduction in this model. This suggests that the effects of hypercarbic gases on TBF are site-dependent and that use of carbogen as a radiosensitizer may be counterproductive in certain situations.

Adenocarcinoma↗
PubMedDate not supplied

Enhanced uptake of ifosfamide into GH3 prolactinomas with hypercapnic hyperoxic gases monitored in vivo by (31)P MRS.

Previously, (31)P magnetic resonance spectroscopy (MRS) has been used to detect ifosfamide (IF) in vivo and to show that breathing carbogen (5% CO(2)/95% O(2)) enhances the uptake and increases the efficacy of IF in rat GH3 prolactinomas [Rodrigues LM, Maxwell RJ, McSheehy PMJ, Pinkerton CR, Robinson SP, Stubbs M, and Griffiths JR (1997). In vivo detection of ifosfamide by (31)P MRS in rat tumours; increased uptake and cytotoxicity induced by carbogen breathing in GH3 prolactinomas. Br J Cancer 75, 62-68]. We now show that other hypercapnic and/or hyperoxic (5% CO(2) in air, 2.5% CO(2) in O(2)) gas mixtures also increase the uptake of IF into tumors, measured by (31)P MRS. All gases caused an increased uptake (C(max)) of IF compared to air breathing, with carbogen inducing the largest increase (85% (P<.02) compared to 46% with 2.5% CO(2) in O(2) (P<.004) and 48% with 5% CO(2) in air (P<.004)). The T(max) (time of maximum concentration in tumor posintravenous injection of IF) was significantly (P<.04) later in the cohort that breathed 5% CO(2) in air. The increased uptake of IF with carbogen breathing was selective to tumor tissue and there were no significant increases in any of the normal tissues studied, suggesting that any host tissue toxicity would be minimal. Carbogen breathing by patients causes breathlessness. There was no significant difference in IF uptake between breathing carbogen and 2.5% CO(2) in O(2) and, therefore, the ability of 2.5% CO(2) in O(2) to also increase IF uptake may be clinically useful as it causes less patient discomfort.

Animals↗
PubMed2002

The spectroscopy of molecular reaction intermediates trapped in the solid rare gases.

The trapping of neutral and electrically charged molecular reaction intermediates in the solid rare gases and the characterization of these intermediates by vibrational and electronic spectroscopy are surveyed. Spectral data for reaction intermediates trapped in solid neon and argon are compared with the corresponding data obtained from gas phase studies and from quantum chemical calculations. Emphasis is placed on recent progress, including the production, stabilization, and spectroscopic study of highly reactive small molecular ions and the use of ab initio and density functional calculations for the identification of reaction intermediates.

Journal Article↗
PubMed2004

Supercritical hydrogenation and acid-catalysed reactions "without gases".

The high temperature catalytic decomposition of HCO2H and HCO2Et are used to generate the high pressure H2 and the supercritical fluids needed for micro-scale hydrogenation of organic compounds; our approach overcomes the problems and limitations of handling high pressure gases on a small-scale and opens the way to the widespread use of continuous supercritical reactions in the laboratory.

Journal Article↗