The role of high-energy phonons in electron-phonon interaction at conducting surfaces with helium-atom scattering.

In previous works it has been shown that the Debye-Waller (DW) exponent for Helium atom specular reflection from a conducting surface, when measured as a function of temperature in the linear high-temperature regime, allows for the determination of the surface electron-phonon coupling. However, there exist a number of experimental measurements that exhibit non-linearities in the DW exponent as a function of the surface temperature. Such non-linearities have been suggested as due to vibrational anharmonicity or a temperature dependence of the surface carrier concentration. In this work, it is suggested, on the basis of a few recent experimental data, that the deviations from linearity of the DW exponent temperature-dependence, as observed for conducting surfaces or supported metal overlayers with the present high-resolution He-atom scattering, permit to single out the specific role of high-energy phonons in the surface electron-phonon mass-enhancement factor.

Quantifying the sources of uncertainty when calculating the limiting flux in secondary settling tanks using iCFD.

Solids-flux theory (SFT) and state-point analysis (SPA) are used for the design, operation and control of secondary settling tanks (SSTs). The objectives of this study were to assess uncertainties, propagating from flow and solids loading boundary conditions as well as compression settling behaviour to the calculation of the limiting flux (JL) and the limiting solids concentration (XL). The interpreted computational fluid dynamics (iCFD) simulation model was used to predict one-dimensional local concentrations and limiting solids fluxes as a function of loading and design boundary conditions. A two-level fractional factorial design of experiments was used to infer the relative significance of factors unaccounted for in conventional SPA. To move away from using semi-arbitrary safety factors, a systematic approach was proposed to calculate the maximum SST capacity by employing a factor of 23% and a regression meta-model to correct values of JL and XL, respectively - critical for abating hydraulic effects under wet-weather flow conditions.

Modelling gas-liquid mass transfer in wastewater treatment: when current knowledge needs to encounter engineering practice and vice versa.

Gas-liquid mass transfer in wastewater treatment processes has received considerable attention over the last decades from both academia and industry. Indeed, improvements in modelling gas-liquid mass transfer can bring huge benefits in terms of reaction rates, plant energy expenditure, acid-base equilibria and greenhouse gas emissions. Despite these efforts, there is still no universally valid correlation between the design and operating parameters of a wastewater treatment plant and the gas-liquid mass transfer coefficients. That is why the current practice for oxygen mass transfer modelling is to apply overly simplified models, which come with multiple assumptions that are not valid for most applications. To deal with these complexities, correction factors were introduced over time. The most uncertain of them is the α-factor. To build fundamental gas-liquid mass transfer knowledge more advanced modelling paradigms have been applied more recently. Yet these come with a high level of complexity making them impractical for rapid process design and optimisation in an industrial setting. However, the knowledge gained from these more advanced models can help in improving the way the α-factor and thus gas-liquid mass transfer coefficient should be applied. That is why the presented work aims at clarifying the current state-of-the-art in gas-liquid mass transfer modelling of oxygen and other gases, but also to direct academic research efforts towards the needs of the industrial practitioners.

Heterotrophs are key contributors to nitrous oxide production in activated sludge under low C-to-N ratios during nitrification-Batch experiments and modeling.

Nitrous oxide (N2 O), a by-product of biological nitrogen removal during wastewater treatment, is produced by ammonia-oxidizing bacteria (AOB) and heterotrophic denitrifying bacteria (HB). Mathematical models are used to predict N2 O emissions, often including AOB as the main N2 O producer. Several model structures have been proposed without consensus calibration procedures. Here, we present a new experimental design that was used to calibrate AOB-driven N2 O dynamics of a mixed culture. Even though AOB activity was favoured with respect to HB, oxygen uptake rates indicated HB activity. Hence, rigorous experimental design for calibration of autotrophic N2 O production from mixed cultures is essential. The proposed N2 O production pathways were examined using five alternative process models confronted with experimental data inferred. Individually, the autotrophic and heterotrophic denitrification pathway could describe the observed data. In the best-fit model, which combined two denitrification pathways, the heterotrophic was stronger than the autotrophic contribution to N2 O production. Importantly, the individual contribution of autotrophic and heterotrophic to the total N2 O pool could not be unambiguously elucidated solely based on bulk N2 O measurements. Data on NO would increase the practical identifiability of N2 O production pathways. Biotechnol. Bioeng. 2017;114: 132-140. © 2016 Wiley Periodicals, Inc.

Surface lattice dynamics and electron-phonon interaction in cesium ultra-thin films.

The phonon dispersion curves of ultrathin films of Cs(110) on Pt(111) measured with inelastic helium atom scattering (HAS) are reported and compared with density-functional perturbation theory (DFPT) calculations. The combined HAS and DFPT analysis also sheds light on the bulk phonon dynamics of bcc-Cs, on which very little is known from neutron scattering due to its large neutron capture cross-section. Moreover the temperature dependence of the elastic HAS Debye-Waller exponent of Cs(110)/Cu(111) ultrathin films allows for an estimation of the electron-phonon coupling strength λ as a function of the film thickness.

VEP and PERG in patients with multiple sclerosis, with and without a history of optic neuritis.

PURPOSE: Visual electrophysiology is routinely used to detect the visual complications of multiple sclerosis, but the analysis mostly focuses on visual evoked potential (VEP) and especially the P100 component. Our goal was to analyze the components and waveform alterations of VEPs and pattern electroretinograms (PERGs) in patients with multiple sclerosis (MS) with good vision. METHODS: The main VEP and PERG components of 85 patients with MS were analyzed in two groups: 38 patients who had optic neuritis in their history (ON group) and 47 patients who had never had optic neuritis (MS group). The results were compared against a control group of 47 healthy subjects. RESULTS: Both VEP and PERG alterations occurred in a greater number of patients than expected, and these alterations were not necessarily linked to ON in the history or a deterioration of visual acuity. CONCLUSIONS: Both VEP and PERG can detect dysfunction in the visual system in MS, even if the patient has no subjective symptoms. Even if PERG is not routinely used in neuro-ophthalmology, the results suggest that PERG assessment may provide useful information describing the retinal defect in MS.

Comparison of pharmaceutical, illicit drug, alcohol, nicotine and caffeine levels in wastewater with sale, seizure and consumption data for 8 European cities.

BACKGROUND: Monitoring the scale of pharmaceuticals, illicit and licit drugs consumption is important to assess the needs of law enforcement and public health, and provides more information about the different trends within different countries. Community drug use patterns are usually described by national surveys, sales and seizure data. Wastewater-based epidemiology (WBE) has been shown to be a reliable approach complementing such surveys. METHOD: This study aims to compare and correlate the consumption estimates of pharmaceuticals, illicit drugs, alcohol, nicotine and caffeine from wastewater analysis and other sources of information. Wastewater samples were collected in 2015 from 8 different European cities over a one week period, representing a population of approximately 5 million people. Published pharmaceutical sale, illicit drug seizure and alcohol, tobacco and caffeine use data were used for the comparison. RESULTS: High agreement was found between wastewater and other data sources for pharmaceuticals and cocaine, whereas amphetamines, alcohol and caffeine showed a moderate correlation. methamphetamine and 3,4-methylenedioxymethamphetamine (MDMA) and nicotine did not correlate with other sources of data. Most of the poor correlations were explained as part of the uncertainties related with the use estimates and were improved with other complementary sources of data. CONCLUSIONS: This work confirms the promising future of WBE as a complementary approach to obtain a more accurate picture of substance use situation within different communities. Our findings suggest further improvements to reduce the uncertainties associated with both sources of information in order to make the data more comparable.

Vibrational dynamics and band structure of methyl-terminated Ge(111).

A combined synthesis, experiment, and theory approach, using elastic and inelastic helium atom scattering along with ab initio density functional perturbation theory, has been used to investigate the vibrational dynamics and band structure of a recently synthesized organic-functionalized semiconductor interface. Specifically, the thermal properties and lattice dynamics of the underlying Ge(111) semiconductor crystal in the presence of a commensurate (1 × 1) methyl adlayer were defined for atomically flat methylated Ge(111) surfaces. The mean-square atomic displacements were evaluated by analysis of the thermal attenuation of the elastic He diffraction intensities using the Debye-Waller model, revealing an interface with hybrid characteristics. The methyl adlayer vibrational modes are coupled with the Ge(111) substrate, resulting in significantly softer in-plane motion relative to rigid motion in the surface normal. Inelastic helium time-of-flight measurements revealed the excitations of the Rayleigh wave across the surface Brillouin zone, and such measurements were in agreement with the dispersion curves that were produced using density functional perturbation theory. The dispersion relations for H-Ge(111) indicated that a deviation in energy and lineshape for the Rayleigh wave was present along the nearest-neighbor direction. The effects of mass loading, as determined by calculations for CD3-Ge(111), as well as by force constants, were less significant than the hybridization between the Rayleigh wave and methyl adlayer librations. The presence of mutually similar hybridization effects for CH3-Ge(111) and CH3-Si(111) surfaces extends the understanding of the relationship between the vibrational dynamics and the band structure of various semiconductor surfaces that have been functionalized with organic overlayers.

Unveiling mode-selected electron-phonon interactions in metal films by helium atom scattering.

The quasi two-dimensional electron gas on a metal film can transmit to the surface even minute mechanical disturbances occurring in the depth, thus allowing the gentlest of all surface probes, helium atoms, to perceive the vibrations of the deepest atoms via the induced surface-charge density oscillations. A density functional perturbation theory (DFPT) and a helium atom scattering study of the phonon dispersion curves in lead films of up to 7 mono-layers on a copper substrate show that: (a) the electron-phonon interaction is responsible for the coupling of He atoms to in-depth phonon modes; and (b) the inelastic HAS intensity from a given phonon mode is proportional to its electron-phonon coupling. The direct determination of mode-selected electron-phonon coupling strengths has great relevance for understanding superconductivity in thin films and two-dimensional systems.

The interaction of organic adsorbate vibrations with substrate lattice waves in methyl-Si(111)-(1 × 1).

A combined helium atom scattering and density functional perturbation theory study has been performed to elucidate the surface phonon dispersion relations for both the CH3-Si(111)-(1 × 1) and CD3-Si(111)-(1 × 1) surfaces. The combination of experimental and theoretical methods has allowed characterization of the interactions between the low energy vibrations of the adsorbate and the lattice waves of the underlying substrate, as well as characterization of the interactions between neighboring methyl groups, across the entire wavevector resolved vibrational energy spectrum of each system. The Rayleigh wave was found to hybridize with the surface rocking libration near the surface Brillouin zone edge at both the M̄-point and K̄-point. The calculations indicated that the range of possible energies for the potential barrier to the methyl rotation about the Si-C axis is sufficient to prevent the free rotation of the methyl groups at a room temperature interface. The density functional perturbation theory calculations revealed several other surface phonons that experienced mode-splitting arising from the mutual interaction of adjacent methyl groups. The theory identified a Lucas pair that exists just below the silicon optical bands. For both the CH3- and CD3-terminated Si(111) surfaces, the deformations of the methyl groups were examined and compared to previous experimental and theoretical work on the nature of the surface vibrations. The calculations indicated a splitting of the asymmetric deformation of the methyl group near the zone edges due to steric interactions of adjacent methyl groups. The observed shifts in vibrational energies of the -CD3 groups were consistent with the expected effect of isotopic substitution in this system.

Numerical modelling of surface aeration and N2O emission in biological water resource recovery.

Biokinetic modelling of N2O production and emission has been extensively studied in the past fifteen years. In contrast, the physical-chemical hydrodynamics of activated sludge reactor design and operation, and their impact on N2O emission, is less well understood. This study addresses knowledge gaps related to the systematic identification and calibration of computational fluid dynamic (CFD) simulation models. Additionally, factors influencing reliable prediction of aeration and N2O emission in surface aerated oxidation ditch-type reactor types are evaluated. The calibrated model accurately predicts liquid sensor measurements obtained in the Lynetten Water Resource Recovery Facility (WRRF), Denmark. Results highlight the equal importance of design and operational boundary conditions, alongside biokinetic parameters, in predicting N2O emission. Insights into the limitations of calibrating gas mass-transfer processes in two-phase CFD models of surface aeration systems are evaluated.

Hybridization of surface waves with organic adlayer librations: a helium atom scattering and density functional perturbation theory study of methyl-Si(111).

The interplay of the librations of a covalently bound organic adlayer with the lattice waves of an underlying semiconductor surface was characterized using helium atom scattering in conjunction with analysis by density functional perturbation theory. The Rayleigh wave dispersion relation of CH3- and CD3-terminated Si(111) surfaces was probed across the entire surface Brillouin zone by the use of inelastic helium atom time-of-flight experiments. The experimentally determined Rayleigh wave dispersion relations were in agreement with those predicted by density functional perturbation theory. The Rayleigh wave for the CH3- and CD3-terminated Si(111) surfaces exhibited a nonsinusoidal line shape, which can be attributed to the hybridization of overlayer librations with the vibrations of the underlying substrate. This combined synthetic, experimental, and theoretical effort clearly demonstrates the impact of hybridization between librations of the overlayer and the substrate lattice waves in determining the overall vibrational band structure of this complex interface.

Perspectives on modelling micropollutants in wastewater treatment plants.

Models for predicting the fate of micropollutants (MPs) in wastewater treatment plants (WWTPs) have been developed to provide engineers and decision-makers with tools that they can use to improve their understanding of, and evaluate how to optimize, the removal of MPs and determine their impact on the receiving waters. This paper provides an overview of such models, and discusses the impact of regulation, engineering practice and research on model development. A review of the current status of MP models reveals that a single model cannot represent the wide range of MPs that are present in wastewaters today, and that it is important to start considering classes of MPs based on their chemical structure or ecotoxicological effect, rather than the individual molecules. This paper identifies potential future research areas that comprise (i) considering transformation products in MP removal analysis, (ii) addressing advancements in WWTP treatment technologies, (iii) making use of common approaches to data acquisition for model calibration and (iv) integrating ecotoxicological effects of MPs in receiving waters.

Dynamic calibration of a new secondary settler model using Cand. Microthrix as a predictor of settling velocity.

Climate change is projected to increase the frequency of hydraulic shocks on urban water systems, affecting water resource recovery facilities (WRRFs). In these facilities, the settleability of activated sludge is a critical hydraulic bottleneck. However, to date, the dynamic prediction of hindered settling velocity (v0/rH) has remained unresolved. To address this significant knowledge gap, this study presents an assessment of microbial community predictors of hindered settling velocity. Through a regression analysis of independent laboratory and full-scale experimental data, we identified a close association between the relative abundance of Candidatus Microthrix filamentous bacteria and hindered settling velocity parameter values. While no direct association was observed between filamentous abundance and compression settling parameters, we propose linking the dynamic calibration of the compressive solid stress function to v0/rH. Notably, our results demonstrate, for the first time, the efficacy of dynamic calibration of SST models using the relative abundance of filamentous microbial predictors in a simulation model of the Kloten-Opfikon full-scale WRRF. Furthermore, besides Cand. Microthrix, Thiothrix is found to be a putative predictor for biomolecular SST calibration. These findings shed light on the potential of microbial communities to predict hindered settling velocity in WRRFs and offer valuable insights for improving wastewater treatment processes in the face of climate change challenges.

Stopping light in two dimensional quasicrystalline waveguides.

The introduction of defects in photonic lattices generally allows to control the localization and the propagation of light. While point defects are conventionally used in order to obtain localized photonic states, linear defects are introduced for waveguiding EM waves. In this work we demonstrate the possibility of obtaining localized states also in a waveguiding configuration, by using quasicrystalline lattices. This result opens a new range of possibilities in designing optical circuits, in which the localization-propagation switch is easly obtainable by mechanical or opto-electric methods.

Mode-selected electron-phonon coupling in superconducting Pb nanofilms determined from He atom scattering.

The electron-phonon coupling (EPC) strength for each phonon mode in superconducting Pb films is measured by inelastic helium atom scattering (IHAS). This surprising ability of IHAS relies on two facts: (a) In ultrathin metal films, the EPC range exceeds the film thickness, thus enabling IHAS to detect most film phonons, even 1 nm below the surface; (b) IHAS scattering amplitudes from single phonons are shown, by first-principle arguments, to be proportional to the respective EPC strengths. Thus IHAS is the first experiment providing mode-selected EPC strengths (mode-lambda spectroscopy).

Phonon-induced surface charge density oscillations in quantum wells: a first-principles study of the (2 × 2)-K overlayer on Be(0001).

Density functional perturbation theory has been applied to study the surface vibrations of (2 × 2)-K monolayer on the Be(0001) surface. We present the full phonon dispersion curves along the high symmetry directions of the surface Brillouin zone (SBZ) together with the layer-projected phonon density of states and the phonon-induced surface charge density oscillations at Γ and M for the alkali SV and L modes. Surprisingly, at the M point, the L-phonon displacements produce a more pronounced perturbation on the surface charge density than the SV-phonon displacements. These results apparently solve the long-standing question regarding helium atom scattering (HAS) experiments performed on the similar system (2 × 2)-K on graphite, where the alkali SV phonon mode is not observed. Moreover, this result confirms the previous finding that HAS from free-electron metal surfaces probes directly the phonon-induced charge density oscillations and the related electron-phonon interaction.

The effect of spin-orbit coupling on the surface dynamical properties and electron-phonon interaction of Tl(0001).

We present an ab initio study of the effect of spin-orbit coupling on the dynamical properties of the Tl(0001) surface as well as on the electron-phonon interaction at the surface. The calculations based on density-functional theory were carried out using a linear response approach and a mixed-basis pseudopotential method. It is shown that the spin-orbit effects on the phonon spectrum and the electron-phonon interaction at the Fermi level of the surface are weak but conspire to a reduction in the electron-phonon coupling strength by 16%.

Prominence of Terahertz Acoustic Surface Plasmon Excitation in Gas-Surface Interaction with Metals.

The current understanding of the dynamics of gas-surface interactions is that all of the energy lost in the collision is transferred to vibrations of the target. Electronic excitations were shown to play a marginal role except for cases in which the impinging particles have energies of several electronvolts. Here we show that this picture does not hold for metal surfaces supporting acoustic surface plasmons. Such loss, dressed with a vibronic structure, is shown to make up a prominent energy transfer route down to the terahertz region for Ne atoms scattering off Cu(111) and is expected to dominate for most metals. This mechanism determines, e.g., the drag force acting on telecommunication satellites, which are typically gold-plated to reduce overheating by sunshine. The electronic excitations can be unambiguously discerned from the vibrational ones under mild hyperthermal impact conditions.

Caffeine - treat or trigger? Disparate behavioral and long-term dopaminergic changes in control and schizophrenia-like Wisket rats.

The influence of caffeine on behavioral functions in both healthy and schizophrenic subjects is controversial. Here we aimed to reveal the effects of repeated caffeine pre- and post-training treatments on motor and exploratory activities and cognitive functions in a reward-based test (Ambitus) along with a brain region-specific dopamine D2 receptor profile in control and schizophrenia-like WISKET model rats. In the control animals, pre-treatment caused temporary enhancement in motor activity, while permanent improvement in learning function was detected in the WISKET animals. Post-treatment produced significant impairments in both groups. Caffeine caused short-lasting hyperactivity followed by a rebound in the inactive phase determined in undisturbed circumstance. Caffeine treatment substantially enhanced the dopamine D2 receptor mediated G-protein activation in the prefrontal cortex and olfactory bulb of both groups, while it increased in the dorsal striatum and cerebral cortex only in the WISKET animals. Caffeine enhanced the maximal binding capacity in the hippocampus and cerebral cortex of WISKET animals, but it decreased in the prefrontal cortex of the control animals. Regarding the dopamine D2 receptor mRNA expression, caffeine treatment caused significant enhancement in the prefrontal cortex of WISKET animals, while it increased the hippocampal dopamine D2 receptor protein amount in both groups. This study highlights the disparate effects of caffeine pre- versus post-training treatments on behavioral parameters in both control and schizophrenia-like animals and the prolonged changes in the dopaminergic system. It is supposed that the delayed depressive effects of caffeine might be compensated by frequent coffee intake, as observed in schizophrenic patients.