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Browsing Chemical and Bioprocess Engineering Research Collection by Title
Now showing items 11-30 of 43
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(Taylor and Francis, 2010-06)The structural and electronic properties of rutile and anatase, and the influence of both mono- and co-doping, have been studied using Density Functional Theory. Ge-doped anatase and rutile exhibit different band gap-narrowing ...
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(Elsevier, 2011-05)The effective disinfection of hospital surfaces is recognised as an important factor in preventing hospital-acquired infections. The purpose of this study was to quantify the disinfection rate of a novel gas plasma system ...
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Dye sensitised solar cells with nickel oxide photocathodes prepared via scalable microwave sintering (RSC Publishing, 2012-12-06)Photoactive NiO electrodes for cathodic dye-sensitised solar cells (p-DSCs) have been prepared with thicknesses ranging between 0.4 and 3.0 mm by spray-depositing pre-formed NiO nanoparticles on fluorine-doped tin oxide ...
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(RSC publications, 2011-10-03)Classical equilibrium molecular dynamics (MD) simulations have been performed to investigate the dynamical and energetic properties in hydrogen and mixed hydrogen-tetrahydrofuran sII hydrates at 30 and 200K and 0.05 kbar, ...
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(American Institute of Physics, 2012-01-24)Classical equilibrium molecular dynamics(MD) simulations have been performed to investigate dynamical properties of cage radial breathing modes and intra- and inter-cage hydrogen migration in both pure hydrogen and mixed ...
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(Elsevier, 2010-10-08)The energetic and electronic properties of F and/or Zr-doped anatase TiO2 are investigated by first-principles calculations. For F-doping, reduced Ti3+ ions are formed and Ti orbitals lie slightly below the conduction band, ...
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(American Chemical Society, 2010-08-19)The origin of the experimentally observed band gap narrowing and red-shift of the adsorption edge of cubic In2O3 induced by C doping has been investigated using density functional theory calculations. We have compared the ...
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(Elsevier, 2010-02-15)The large intrinsic band gap of NiO has hindered severely its potential application under visible-light irradiation. In this study, we have performed first-principles calculations on the electronic properties of N- and ...
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(ACS Publications, 2011-09-21)Molecular mechanisms of electrophoretic deposition (EPD) of poly(3-decylthiophene) (P3DT) molecules onto vertically aligned cadmium selenide arrays have been studied using large-scale, nonequilibrium molecular dynamics ...
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(ACS Publications, 2009-04-20)The energetic and electronic properties of various P doping configurations at the rutile TiO2 (110) surface are investigated by first-principles density functional theory (DFT) calculations. Several substitution and ...
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(Elsevier, 2009-10)Non-equilibrium molecular dynamics (NEMD) simulations have been performed for static electric fields for a range of positively charged spherical rutile–titania nanoparticles with radii of 1.5 to 2.9 nm for two different ...
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(Elsevier, 2012-05-25)The photoactivity of both un-doped and carbon-doped titanium dioxide (TiO2) coatings has been widely reported. In this paper, the use of a microwave plasma as a novel oxidation treatment for the fabrication of these coatings ...
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Factors influencing 4-fluorobenzoate degradation in biofilm cultures of Pseudomonas knackmussii B13 (Elsevier, 2011-05)Membrane aerated biofilm reactors (MABRs) have potential in wastewater treatment as they permit simultaneous COD minimisation, nitrification and denitrification. Here we report on the application of the MABR to the removal ...
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(Wiley, 2010-08-23)The energetic and electronic structures of V-doped anatase TiO2 have been investigated systematically by the GGA+U approach, including replacement of Ti by V in the absence and presence of oxygen vacancies and the presence ...
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(American Institute of Physics, 2009-04-02)The electronic properties and photocatalytic activity of nitrogen (N) and/or tungsten (W)-doped anatase are calculated using density functional theory. For N-doping, isolated N 2p states above the top of the valence band ...
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(ACS Publications, 2009-09-15)The structural, energetic and electronic properties of various S doping configurations by substitution and adsorption at the rutile TiO2 (110) surface have been investigated by first-principles density functional theory ...
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(RSC publishing, 2011-06-23)Using Time-Dependent Density Functional Theory (TD-DFT), we have investigated the optical properties of dye-sensitized solar cells (DSSCs) comprised of TiO2 nanoparticle sensitized with two coumarins, namely, NKX-2311 and ...
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(American Chemical Society, 2012-12-13)Time-dependent density functional theory (TD-DFT) was employed to calculate the UV/vis spectra for three of the triphenylamine (TPA)-donor dyes, TC1, L1, and LJ1, in isolation as well as when complexed with a titania ...
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(Elsevier, 2013-05-15)Biofouling of nanofiltration (NF) and reverse osmosis (RO) membranes for water treatment has been the subject of increased research effort in recent years. A prerequisite for undertaking fundamental experimental investigation ...
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(American Physical Society, 2009-09-22)Based on first-principles calculations, we have investigated the magnetic properties of the first-row element-doped ZnS semiconductors. Calculations reveal that Be, B, and C dopants can induce magnetic, while N cannot lead ...
Now showing items 11-30 of 43