Influence of the spatial resolution on fine-scale features in DNS of turbulence generated by a single square grid

We focus in this paper on the effect of the resolution of direct numerical simulations (DNS) on the spatio-temporal development of the turbulence downstream of a single square grid. The aims of this study are to validate our numerical approach by comparing experimental and numerical one-point statistics downstream of a single square grid and then investigate how the resolution is impacting the dynamics of the flow. In particular, using the Q–R diagram, we focus on the interaction between the strain-rate and rotation tensors, the symmetric and skew-symmetric parts of the velocity gradient tensor, respectively. We first show good agreement between our simulations and hot-wire experiment for one-point statistics on the centreline of the single square grid. Then, by analysing the shape of the Q–R diagram for various streamwise locations, we evaluate the ability of under-resolved DNS to capture the main features of the turbulence downstream of the single square grid.     

Charpit System of Partial Differential Equations with Algebraic Constraints

In this paper the Charpit system of partial differential equations with algebraic constraints is considered. So, first the compatibility conditions of a system of algebraic equations and also of the Charpit system of partial differential equations are separately considered. For the combined system of equations of both types sufficient conditions for the existence of a solution are found. They lead to an algorithm for reducing the combined system to a Charpit system of partial differential equations of dimension less than the initial system and without algebraic constraints. Moreover, it is proved that this system identically satisfies the compatibility conditions if so does the initial system.     

Electron hopping in pi-stacked covalent and self-assembled perylene diimides observed by ENDOR spectroscopy

We have carried out room-temperature, solution-phase electron paramagnetic resonance and electron-nuclear double resonance studies on a series of radical anions based upon perylene-3,4:9,10-bis(dicarboximide) (PDI). The following systems were studied: two PDI monomers, a covalent, cofacial dimer, and two covalent trefoil-PDI3 molecules, one of which self-assembles into pi-stacked dimers. Full sharing of the unpaired electron in the covalent and self-assembled dimers is revealed by a halving of the hyperfine coupling constants in these species, relative to those of the monomers. These results and the electronic absorption spectra show that electron hopping on a >107 Hz time scale occurs between a reduced and neutral chromophoric pair.     

Molecules-in-molecules fragment-based method for the evaluation of Raman spectra of large molecules

We present the first implementation of the evaluation Raman spectra of large molecules using the molecules-in-molecules (MIM) fragment-based method (MIM-Raman). Molecular fragments and associated overlapping subsystems are constructed by cutting the C–C bonds in the large molecule based on the connectivity information and a number-based fragmentation scheme. After saturating the dangling bonds with hydrogen link-atoms, independent energy and Raman frequency calculations are performed on each subsystem. Subsequently, link-atom-related forces, Hessian and polarisability derivative matrix elements are projected back onto the corresponding host and supporting atoms through the Jacobian projection method. In the two-layer model (MIM2), the long-range interactions, absent in the single layer model (MIM1), are taken into account through a second layer at a lower level of theory. The MIM-Raman method is benchmarked on a set of large linear and cage molecules. The MIM extrapolated energy and Raman spectra are compared with the full calculations at B3LYP/6-311G(d,p) or B3LYP/6-311+G(d,p) levels of theory. The benchmark analysis of 21 molecules at MIM2 show an accuracy improvement of 85% in energies, 74% in Raman frequencies and 66% in intensities over MIM1. The implementation and benchmark analysis validates the MIM-Raman model for exploring Raman spectra of large molecules in the future.     

Novel properties of PES fabrics modified by corona discharge and colloidal TiO2 nanoparticles

The objective of this study was to highlight the potential application of the corona discharge at atmospheric pressure for the surface activation of polyester (PES) fabrics in order to improve the binding efficiency of colloidal TiO₂ nanoparticles. The obtained nanocomposite textile materials provide desirable level of UV protection, self‐cleaning properties, and photodegradation activity. The measured UV protection factor (UPF) of fabrics corresponds to UPF rating of 50+, designating the maximum UV protection. Additionally, the total photodegradation of methylene blue in aqueous solution was achieved after 24 hr of UV illumination and this capability was preserved and even improved after four repeated cycles. The results showed that the corona treated PES fabrics loaded with TiO₂ nanoparticles had considerably enhanced the overall efficiency compared to PES fabrics loaded only with TiO₂ nanoparticles. Copyright © 2009 John Wiley & Sons, Ltd.     

A combined Raman- and infrared jet study of mixed methanol-water and ethanol-water clusters

The vibrational dynamics of vacuum-isolated hydrogen-bonded complexes between water and the two simplest alcohols is characterized at low temperatures by Raman and FTIR spectroscopy. Conformational preferences during adaptive aggregation, relative donor/acceptor strengths, weak secondary hydrogen bonding, tunneling processes in acceptor lone pair switching, and thermodynamic anomalies are elucidated. The ground state tunneling splitting of the methanol-water dimer is predicted to be larger than 2.5 cm(-1). Two types of alcohol-water trimers are identified from the spectra. It is shown that methanol and ethanol are better hydrogen bond donors than water, but even more so better hydrogen bond acceptors. As a consequence, hydrogen bond induced red shifts of OH modes behave non-linearly as a function of composition and the resulting cluster excess quantities correspond nicely to bulk excess enthalpies at room temperature. The effects of weak C-H···O hydrogen bonds are quantified in the case of mixed ethanol-water dimers.     

Imaging mass spectrometry using peptide isoelectric focusing

Imaging Mass Spectrometry (IMS) has emerged as a powerful technique in the field of proteomics. The use of Immobilized pH Gradient-IsoElectric Focusing (IPG-IEF) is also a new trend, as the first dimension of separation, in shotgun proteomics. We report a combination of these two outstanding technologies. This approach is based on the separation of shotgun-produced peptides by IPG-IEF. The peptides are then transferred by capillarity to a capture membrane, which is then scanned by the mass spectrometer to generate MS images. This high-throughput methodology allows a preview of the sample to be obtained in a single day. We report the application of this new pipeline for differential comparison of the membrane proteome of two different strains of Staphylococcus aureus bacteria in a proof-of-principle experiment.     

Dynamic programming—neural network real-time traffic adaptive signal control algorithm

In this paper, an “intelligent” isolated intersection control system was developed. The developed “intelligent” system makes “real time” decisions as to whether to extend (and how much) current green time. The model developed is based on the combination of the dynamic programming and neural networks. Many tests show that the outcome (the extension of the green time) of the proposed neural network is nearly equal to the best solution. Practically negligible CPU times were achieved, and were thus absolutely acceptable for the “real time” application of the developed algorithm.     

An analytical expression for the electric field in MSM structures

In this work the conformal mapping is used to determine an analytical expression for the electric field in MSM structures. The expression simplifies the analysis of optically generated carriers transport, i.e. the determination of the response of the MSN photodetectors. It can also be useful in the analysis of MSM electrooptical modulators operation.