Assessing the antimicrobial activity of zinc oxide thin films using disk diffusion and biofilm reactor

The electronic and chemical properties of semiconductor materials may be useful in preventing growth of microorganisms. In this article, in vitro methods for assessing microbial growth on semiconductor materials will be presented. The structural and biological properties of silicon wafers coated with zinc oxide thin films were evaluated using atomic force microscopy, X-ray photoelectron spectroscopy, and MTT viability assay. The antimicrobial properties of zinc oxide thin films were established using disk diffusion and CDC Biofilm Reactor studies. Our results suggest that zinc oxide and other semiconductor materials may play a leading role in providing antimicrobial functionality to the next-generation medical devices.     

Coreflooding Studies to Investigate the Potential of Carbonated Water Injection as an Injection Strategy for Improved Oil Recovery and CO<Subscript>2</Subscript> Storage

Carbonated water injection (CWI) is a CO₂-augmented water injection strategy that leads to increased oil recovery with added advantage of safe storage of CO₂ in oil reservoirs. In CWI, CO₂ is used efficiently (compared to conventional CO₂ injection) and hence it is particularly attractive for reservoirs with limited access to large quantities of CO₂, e.g. offshore reservoirs or reservoirs far from large sources of CO₂. We present the results of a series of CWI coreflood experiments using water-wet and mixed-wet Clashach sandstone cores and a reservoir core with light oil (n-decane), refined viscous oil and a stock-tank crude oil. The experiments were carried out to assess the performance of CWI and to quantify the level of additional oil recovery and CO₂ storage under various experimental conditions. We show that the ultimate oil recovery by CWI is higher than the conventional water flooding in both secondary and tertiary recovery methods. Oil swelling as a result of CO₂ diffusion into the oil and the subsequent oil viscosity reduction and coalescence of the isolated oil ganglia are amongst the main mechanisms of oil recovery by CWI that were observed through the visualisation experiments in high-pressure glass micromodels. There was also evidence of a change in the rock wettability that could also influence the oil recovery. The coreflood test results also reveal that the CWI performance is influenced by oil viscosity, core wettability and the brine salinity. Higher oil recovery was obtained with the mixed-wet core than the water-wet core, with light oil than with the viscous oil and low salinity carbonated brine than high-salinity carbonated brine. At the end of the flooding period, an encouraging amount of the injected CO₂ was stored in the brine and the remaining oil in the form of stable dissolved CO₂. The experimental results clearly demonstrate the potential of CWI for improving oil recovery as compared with the conventional water flooding (secondary recovery) or as a water-based EOR (enhanced oil recovery) method for watered out reservoirs.     

Fierz bilinear formulation of the Maxwell–Dirac equations and symmetry reductions

We study the Maxwell–Dirac equations in a manifestly gauge invariant presentation using only the spinor bilinear scalar and pseudoscalar densities, and the vector and pseudovector currents, together with their quadratic Fierz relations. The internally produced vector potential is expressed via algebraic manipulation of the Dirac equation, as a rational function of the Fierz bilinears and first derivatives (valid on the support of the scalar density), which allows a gauge invariant vector potential to be defined. This leads to a Fierz bilinear formulation of the Maxwell tensor and of the Maxwell–Dirac equations, without any reference to gauge dependent quantities. We show how demanding invariance of tensor fields under the action of a fixed (but arbitrary) Lie subgroup of the Poincaré group leads to symmetry reduced equations. The procedure is illustrated, and the reduced equations worked out explicitly for standard spherical and cylindrical cases, which are coupled third order nonlinear PDEs. Spherical symmetry necessitates the existence of magnetic monopoles, which do not affect the coupled Maxwell–Dirac system due to magnetic terms cancelling. In this paper we do not take up numerical computations. As a demonstration of the power of our approach, we also work out the symmetry reduced equations for two distinct classes of dimension 4 one-parameter families of Poincaré subgroups, one splitting and one non-splitting. The splitting class yields no solutions, whereas for the non-splitting class we find a family of formal exact solutions in closed form.     

Pulsed laser photolysis and quantum chemical-statistical rate study of the reaction of the ethynyl radical with water vapor

The rate coefficient of the gas-phase reaction C(2)H + H(2)O-->products has been experimentally determined over the temperature range 500-825 K using a pulsed laser photolysis-chemiluminescence (PLP-CL) technique. Ethynyl radicals (C(2)H) were generated by pulsed 193 nm photolysis of C(2)H(2) in the presence of H(2)O vapor and buffer gas N(2) at 15 Torr. The relative concentration of C(2)H radicals was monitored as a function of time using a CH* chemiluminescence method. The rate constant determinations for C(2)H + H(2)O were k(1)(550 K) = (2.3 +/- 1.3) x 10(-13) cm(3) s(-1), k(1)(770 K) =(7.2 +/- 1.4) x 10(-13) cm(3) s(-1), and k(1)(825 K) = (7.7 +/- 1.5) x 10(-13) cm(3) s(-1). The error in the only other measurement of this rate constant is also discussed. We have also characterized the reaction theoretically using quantum chemical computations. The relevant portion of the potential energy surface of C(2)H(3)O in its doublet electronic ground state has been investigated using density functional theory B3LYP6-311 + + G(3df,2p) and molecular orbital computations at the unrestricted coupled-cluster level of theory that incorporates all single and double excitations plus perturbative corrections for the triple excitations, along with the 6-311 + + G(3df,2p) basis set [(U)CCSD(T)6-311 + + G(3df,2p)] and using UCCSD(T)6-31G(d,p) optimized geometries. Five isomers, six dissociation products, and sixteen transition structures were characterized. The results confirm that the hydrogen abstraction producing C(2)H(2)+OH is the most facile reaction channel. For this channel, refined computations using (U)CCSD(T)6-311 + + G(3df,2p)(U)CCSD(T)6-311 + + G(d,p) and complete-active-space second-order perturbation theory/complete-active-space self-consistent-field theory (CASPT2/CASSCF) [B. O. Roos, Adv. Chem. Phys. 69, 399 (1987)] using the contracted atomic natural orbitals basis set (ANO-L) [J. Almlof and P. R. Taylor, J. Chem. Phys.86, 4070 (1987)] were performed, yielding zero-point energy-corrected potential energy barriers of 17 kJ mol(-1) and 15 kJ mol(-1), respectively. Transition-state theory rate constant calculations, based on the UCCSD(T) and CASPT2/CASSCF computations that also include H-atom tunneling and a hindered internal rotation, are in perfect agreement with the experimental values. Considering both our experimental and theoretical determinations, the rate constant can best be expressed, in modified Arrhenius form as k(1)(T) = (2.2 +/- 0.1) x 10(-21)T(3.05) exp[-(376 +/- 100)T] cm(3) s(-1) for the range 300-2000 K. Thus, at temperatures above 1500 K, reaction of C(2)H with H(2)O is predicted to be one of the dominant C(2)H reactions in hydrocarbon combustion.     

Montmorillonite K10/ZnCl2 Catalyzed Alkyl Disulfide Substitution Reactions: Preparation of Thiomethyl Derivatives for the Synthesis of Organic Conducting Materials

Experiments are described detailing a method for the direct introduction of thiomethyl groups into activated benzenes, thiophene and benzo[b]thiophene using an activated mesoporous clay to promote thiomethyl substitution. Elaboration of 2,3-dithiomethylbenzo[b]thiophene, a product of the clay-catalyzed reaction of benzo[b]thiophene with dimethyl disulfide, to a tetrathiafulvalene derivative is described.     

Lewis Acid Mediated Addition of Aminoketene Dithioacetals to α, β-Unsaturated Ketones

Lewis acids catalyse the addition of aminoketene dithioacetals to α-β-unsaturated ketones to give 1,5-diketones after hydrolytic work-up.     

Free-energy density functions for nematic elastomers

The recently proposed neo-classical theory for nematic elastomers generalizes standard molecular-statistical Gaussian network theory to allow for anisotropic distributions of polymer chains. The resulting free-energy density models several of the novel properties of nematic elastomers. In particular, it predicts the ability of nematic elastomers to undergo large deformations with exactly zero force and energy cost—so called soft elasticity. Although some nematic elastomers have been shown to undergo deformations with unusually small applied forces, not all do so, and none deform with zero force. Further, as a zero force corresponds to infinitely many possible deformations in the neo-classical theory, this non-uniqueness leads to serious indeterminacies in numerical schemes. Here we suggest that the neo-classical free-energy density is incomplete and propose an alternative derivation that resolves these difficulties. In our approach, we use the molecular-statistical theory to identify appropriate variables. This yields the choice for the microstructural degrees of freedom as well as two independent strain tensors (the overall macroscopic strain plus a relative strain that indicates how the deformation of the elastomeric microstructure deviates from the macroscopic deformation). We then propose expressions for the free-energy density as a function of the three quantities and show how the material parameters can be measured by two simple tests. The neo-classical free-energy density can be viewed as a special case of our expressions in which the free-energy density is independent of the overall macroscopic strain, thus supporting our view that the neo-classical theory is incomplete.