Water adsorption on amorphous silica surfaces: A Car-Parrinello simulation study

A combination of classical molecular dynamics (MD) and ab initio Car-Parrinello molecular dynamics (CPMD) simulations is used to investigate the adsorption of water on a free amorphous silica surface. From the classical MD SiO_2 configurations with a free surface are generated which are then used as starting configurations for the CPMD.We study the reaction of a water molecule with a two-membered ring at the temperature T=300K. We show that the result of this reaction is the formation of two silanol groups on the surface. The activation energy of the reaction is estimated and it is shown that the reaction is exothermic.Comment: 12 pages, 6 figures, to be published in J. Phys.: Condens. Matte

Cauchy problem for the Boltzmann-BGK model near a global Maxwellian

In this paper, we are interested in the Cauchy problem for the Boltzmann-BGK model for a general class of collision frequencies. We prove that the Boltzmann-BGK model linearized around a global Maxwellian admits a unique global smooth solution if the initial perturbation is sufficiently small in a high order energy norm. We also establish an asymptotic decay estimate and uniform $L^2$-stability for nonlinear perturbations.Comment: 26 page

Towards an HH-theorem for granular gases

The $H$-theorem, originally derived at the level of Boltzmann non-linear kinetic equation for a dilute gas undergoing elastic collisions, strongly constrains the velocity distribution of the gas to evolve irreversibly towards equilibrium. As such, the theorem could not be generalized to account for dissipative systems: the conservative nature of collisions is an essential ingredient in the standard derivation. For a dissipative gas of grains, we construct here a simple functional $\mathcal H$ related to the original $H$, that can be qualified as a Lyapunov functional. It is positive, and results backed by three independent simulation approaches (a deterministic spectral method, the stochastic Direct Simulation Monte Carlo technique, and Molecular Dynamics) indicate that it is also non-increasing. Both driven and unforced cases are investigated

Adverse tissue reaction to corrosion at the neck-stem junction after modular primary total hip arthroplasty

AbstractComplications related to the neck-stem junction of modular stems used for total hip arthroplasty (THA) are generating increasing concern. A 74-year-old male had increasing pain and a cutaneous reaction around the scar 1 year after THA with a modular neck-stem. Imaging revealed osteolysis of the calcar and a pseudo-tumour adjacent to the neck-stem junction. Serum cobalt levels were elevated. Revision surgery to exchange the stem and liner and to resect the pseudo-tumour was performed. Analysis of the stem by scanning electron microscopy and by energy dispersive X-ray and white light interferometry showed fretting corrosion at the neck-stem junction contrasting with minimal changes at the head-neck junction. Thus, despite dry assembly of the neck and stem on the back table at primary THA, full neck-stem contact was not achieved, and the resulting micromotion at the interface led to fretting corrosion. This case highlights the mechanism of fretting corrosion at the neck-stem interface responsible for adverse local tissue reactions. Clinical and radiological follow-up is mandatory in patients with dual-modular stems

Current prevalence of multidrug-resistant organisms in long-term care facilities in the Rhine-Main district, Germany, 2013

Multidrug-resistant organisms (MDRO) and in particular multidrug-resistant Gram-negative organisms (MRGN) are an increasing problem in hospital care. However, data on the current prevalence of MDRO in long-term care facilities (LTCFs) are rare. To assess carriage rates of MDRO in LTCF residents in the German Rhine-Main region, we performed a point prevalence survey in 2013. Swabs from nose, throat and perineum were analysed for meticillin-resistant Staphylococcus aureus (MRSA), perianal swabs were analysed for extended-spectrum beta-lactamase (ESBL)-producing organisms, MRGN and vancomycin-resistant enterococci (VRE). In 26 LTCFs, 690 residents were enrolled for analysis of MRSA colonisation and 455 for analysis of rectal carriage of ESBL/MRGN and VRE. Prevalences for MRSA, ESBL/MRGN and VRE were 6.5%, 17.8%, and 0.4%, respectively. MRSA carriage was significantly associated with MRSA history, the presence of urinary catheters, percutaneous endoscopic gastrostomy tubes and previous antibiotic therapy, whereas ESBL/MRGN carriage was exclusively associated with urinary catheters. In conclusion, this study revealed no increase in MRSA prevalence in LTCFs since 2007. In contrast, the rate of ESBL/MRGN carriage in German LTCFs was remarkably high. In nearly all positive residents, MDRO carriage had not been known before, indicating a lack of screening efforts and/or a lack of information on hospital discharge

Analysis of Radicals in Combustion Processes

This work reports on a variety of radical analysis applications in combustion that are performed in the laboratories of the Paul Scherrer Institute. Planar Laser-Induced Fluorescence and Resonant Holographic Interferometry is applied to the two-dimensional imaging of radicals in flames. The potential of Four-Wave Mixing Spectroscopy for non-perturbing combustion diagnostics is investigated and the method is applied to radicals in flames. Phase-Conjugation and the use of two different input frequencies are utilized to address typical problems in a combustion environment, i.e., lensing effects due to temperature and density gradients and congested spectra of the analyte due to significant thermal population of the ground state.More fundamentally, experiments are aimed to obtain detailed knowledge on the spectroscopy of many important radicals that are not yet characterized sufficiently for diagnostic purposes. A molecular beam apparatus has been set up where the collisionless and cold environment provides well defined experimental conditions to produce and investigate the relevant radicals. Finally, temporally and spectrally resolved fluorescence decays in the picosecond time domain are measured in an atmospheric pressure flame. These experiments yield results on vibrational and rotational energy transfer that are required for quantitative laser-induced fluorescence measurements

Heat Treated NiP–SiC Composite Coatings: Elaboration and Tribocorrosion Behaviour in NaCl Solution

Tribocorrosion behaviour of heat-treated NiP and NiP–SiC composite coatings was investigated in a 0.6 M NaCl solution. The tribocorrosion tests were performed in a linear sliding tribometer with an electrochemical cell interface. It was analyzed the influence of SiC particles dispersion in the NiP matrix on current density developed, on coefficient of friction and on wear volume loss. The results showed that NiP–SiC composite coatings had a lower wear volume loss compared to NiP coatings. However, the incorporation of SiC particles into the metallic matrix affects the current density developed by the system during the tribocorrosion test. It was verified that not only the volume of co-deposited particles (SiC vol.%) but also the number of SiC particles per coating area unit (and consequently the SiC particles size) have made influence on the tribocorrosion behaviour of NiP–SiC composite coatings