Miracle-dz/UniFAR-FTUs huggingface dataset:
Molecular Dynamics Simulations of Neat Alkanes: The Viscosity Dependence of Rotational Relaxation

Molecular dynamics simulations of neat octane, dodecane, hexadecane, and eicosane at 323 K are compared with experiment and analyzed with respect to terms that contribute to reorientational relaxation of CH vectors. Agreement with experiment for translational diffusion constants and rotational relaxational times is excellent. It is found that gauche−trans isomerization rates, while weakly dependent on chain position, are essentially independent of chain length and, hence, shear viscosity. In contrast, rotational correlation times of the symmetry (or “long”) axis of the instantaneous moment of inertia tensor increase monotonically with chain length, and, taking the shape dependence into account with a hydrodynamic cylinder model, are proportional to viscosity. Rotation about the long axis is strongly coupled with isomerization. Using an approximate separation of internal and overall motion, reorientation of octane is shown to be largely “rigid body”. For the central carbons in eicosane flexibility contribu.
Omnipresence of biological material in the atmosphere

Environmental context. Atmospheric biological particles have been largely overlooked in the past. While some microorganisms have been studied, the majority of other biological particles have not. The presence of these particles might force us to view the atmospheric aerosol differently. Abstract. Measurements of biological particles in the atmosphere during the last decade indicate that the presence of these particles seems to have been underestimated by atmospheric scientists. On the average these primary aerosol particles might be present as much as 25% of the total mass (or number for particles with radius greater than 0.2 µm) concentration of the atmospheric aerosol. Such a large fraction certainly plays a major role in all processes affected by atmospheric aerosols, such as cloud and precipitation formation, climate forcing, visibility, turbidity, and so on. This disregard of the biological particles requires a new attitude in our opinion.
Preparation of Narrowly Dispersed Nanospheres Based on Diazonium-Polystyrene and Their Stable Micropatterns

In the past two decades, fabrication of micro- and nanospheres with a narrow distribution has drawn much attention. In this work, monodisperse polystyrene (PS) colloids with diameters from 200 nm to 320 nm were synthesized by soap-free emulsion polymerization method. Photosensitive diazonium-substituted polystyrene (PS-N2 +) colloids were also prepared by surface modification. Colloidal crystals composed of the photosensitive nanospheres were fabricated on silicon substrate. After photolithography, stable micropatterns of colloids were obtained successfully.
DC characteristics of gate-all-around (GAA) silicon-on-insulator MOSFETs at cryogenic temperatures

This paper describes the static I-V characteristics at cryogenic temperatures (77 K and 4.2 K) of so-called dual-gate Silicon-on-Insulator (SOI) MOSFETs, fabricated in the Gate-all-Around (GAA) technology. The n-channel devices are characterised by an increase of the threshold voltage and the transconductance upon cooling, which is observed both for the edge-channel component and for the primary drain current. It is shown that the devices suffer less from the hysteresis and transient effects, which have been reported before in standard SOI transistors. For the first time, the occurrence of the back-gate induced Multistable-Charge-Controlled-Memory (MCCM) effect in GAA devices is demonstrated at 4.2 K. The p-channel devices on the other hand show specific instabilities at deep cryogenic temperatures, which are related to the unexpected reduction of |V T |
Spectroscopic Studies of Anomalous Hydrodynamic Behaviour in Complex Fluids

Brillouin spectroscopy probes the thermally generated pressure fluctuations (sound waves) which propagate in a material. The resulting information on sound velocity and absorption provides a fast and efficient method of monitoring high frequency (∼ 109 Hz) dynamics in the system being studied. In certain cases, structural information may also be inferred from changes in the Brillouin spectrum as a function of temperature, pressure or composition (in the case of multi-component systems). The aim of the work presented in this thesis was to integrate Brillouin spectroscopy into current soft condensed matter research projects at Edinburgh, namely (i) hydration in methanol– water mixtures and (ii) the behaviour of hard-sphere colloidal dispersions. A Brillouin spectrometer based on a Fabry-Perot interferometer was developed and tested, resulting in a high-resolution instrument operating at variable scattering vector (exchanged momentum), temperature and pressure. The technical aspects of this work were carried out in collaboration with a colleague. Data analysis routines were designed and implemented, enabling calibrated Brillouin spectra to be produced automatically from raw experimental data. Excellent agreement with results on several materials studied in the literature confirmed the accuracy and sensitivity of the spectrometer. The molecular details of hydration in methanol–water mixtures are of great interest due to the prototypical amphiphilic nature of the methanol molecule. The effect of deep cooling on the Brillouin spectrum across a wide range of methanol concentrations was studied in detail, resulting in the first observation of an anomalous increase in sound velocity and maximum in sound absorption at intermediate compositions. A similar effect was then found at higher temperature in aqueous tertiary butanol, and was identified in a brief survey of several other aqueous solutions. High pressure Brillouin
HPLC Determination of Residual Ivermectin in Cattle Dung Following Subcutaneous Injection

Abstract Residual ivermectin in cattle dung was determined in order to measure its rate of excretion and persistence under field conditions. The drug was extracted into methanol and subsequently determined by reversed-phase high performance liquid chromatography using a 300 × 3.9 mm Bondclone C18 column, 47:33:20 acetonitrile/methanol/water as the mobile phase and UV detection at 245 nm. The determination limit for 5 g of sample was 0.020 mg kg−1. HPLC analyses for aminoacids in the dung were suggestive of changes in their contents with time, which may account for the differential behaviour of insects attracted by the dung.
The heterogeneous formation of N2O in the presence of acidic solutions: Experiments and modeling

We investigated the heterogeneous processes that contribute towards the for- mation of N2O in an environment that comes as closely as possible to exhaust conditions containing NO and SO2 among other constituents. The simultaneous presence of NO, SO2, O2, and condensed phase water in the liquid state has been confirmed to be necessary for the production of significant levels of N2O. The maximum rate of N2O formation occurred at the beginning of the reaction and scales with the surface area of the condensed phase and is independent of its volume. The replacement of NO by either NO2 or HONO significantly in- creases the rate constant for N2O formation. The measured reaction orders in the rate law change depending upon the choice of the nitrogen reactant used and were fractional in some cases. The rate constants of N2O formation for the three different nitrogen reactants reveal the following series of increasing reactivity: indicating the probable se- NO , NO , HONO, 2 quential involvement of those species in the elementary reactions. Furthermore, we observed a complex dependence of the rate constant on the acidity of the liquid phase where both the initial rate as well as the yield of N2O are largest at of a H2SO4/H2O solution. The pH 5 0 results suggest that HONO is the major reacting N(III) species over a wide range of acidities studied. The N2O formation in synthetic flue gas may be simulated using a relatively simple mechanism based on the model of Lyon and Cole. The first step of the complex overall reaction corresponds to NO oxidation by O2 to NO2 mainly in the gas phase, with the presence of both H2O and active surfaces significantly accelerating NO2 production. Subsequently, NO2 reacts with excess NO to obtain HONO which reacts with S(IV) to result in N2O and H2SO4 through a complex reaction sequence probably involving nitroxyl (HON) and its dimer, hyponitrous acid. q 1997 John Wiley & Sons, Inc. Int J Chem Kinet: 29: 869- 891, 1997.
Identifying Metabolite and Protein Biomarkers in Unstable Angina In-patients by Feature Selection Based Data Mining Method

Unstable angina (UA) is the most dangerous type of Coronary Heart Disease (CHD) to cause more and more mortal and morbid world wide. Identification of biomarkers for UA at the level of proteomics and metabolomics is a better avenue to understand the inner mechanism of it. Feature selection based data mining method is better suited to identify biomarkers of UA. In this study, we carried out clinical epidemiology to collect plasmas of UA in-patients and controls. Proteomics and metabolomics data were obtained via two-dimensional difference gel electrophoresis and gas chromatography techniques. We presented a novel computational strategy to select biomarkers as few as possible for UA in the two groups of data. Firstly, decision tree was used to select biomarkers for UA and 3-fold cross validation was used to evaluate computational performances for the three methods. Alternatively, we combined independent t test and classification based data mining method as well as backward elimination technique to select, as few as possible, protein and metabolite biomarkers with best classification performances. By the method, we selected 6 proteins and 5 metabolites for UA. The novel method presented here provides a better insight into the pathology of a disease.
Mechanical-Biological Pre-Treatment of Waste: State of the Art and Potentials of Biotechnology

Mechanical-biological treatment of waste (MBP) is the processing or conversion of waste from human settlements with biologically degradable components via a combination of mechanical, other physical processes and biological processes. It is a technological alternative to waste incineration. It is applicable for the treatment of waste prior to depositing, but also for the production of refuse derived fuels (RDF). A capacity of about 2 million tons has been established in Europe over the last ten years, and a broad technological variety including aerobic and anaerobic bioprocesses is available. The process design is mainly empirical, but biotechnological information is widely used. The following figures characterise the process results: Up to 95% of the degradable TOC and 94% resp. 86% of non-cellulosic carbohydrates resp. cellulose are metabolised. The stability of the treated waste is defined by a respiratory coefficient (AT 4 ) or a gas production coefficient (GB 21); typical process results on the technical scale are 5 mg/g dry matter for AT 4 and 20 l/kg dry matter for GB 21. Emissions from the processes include organic compounds metabolised or generated by bioprocesses, such as methane and carbon dioxide, as well as volatile organics, which are stripped out from the waste. A treatment by biofilters results in a 20% to 50% reduction; after a further treatment by incineration a value < 55 g TOC per ton of waste is achieved. The level of contaminants in both leachate and gas emissions from the landfill is reduced up to 95% compared with untreated waste. One kilogram of treated waste potentially releases a total load of 1-3 g COD, 0.5-1.5 g TOC and 0.1-0.2 g NH 4 -N into the leachate.
Predicting, Fabricating, and Permeability Testing of Free-Standing Ternary Palladium−Copper−Gold Membranes for Hydrogen Separation†

For hydrogen from coal gasification to be used economically, novel separation processes that produce high-purity H2 must be developed. While binary palladium based alloys have shown promising pure hydrogen flux values, the search for optimal binary or ternary alloys is an involved and costly process due to the immense number of alloy variations that can be prepared and tested. In this paper an approach to identify, fabricate, and experimentally verify the hydrogen permeation performance of PdCu and PdAu binary alloys and ternary alloys of PdCuAu at various copper and gold concentrations to produce robust, poison-tolerant, hydrogen selective free-standing membranes is reported. This approach utilizes three primary tasks of (1) materials modeling and composition selection, (2) fabrication of high-performance binary and ternary alloy membranes, and (3) membrane testing and evaluation that are all operating independently and concurrently. For the binary Pd−Cu system, using a pure Pd membrane as the reference,.
Sintese e caracterização de biossorventes a partir da imobilização da biomassa Sargassum sp em matrizes ceramicas pelo processo sol-gel

Este trabalho tratou da pesquisa e desenvolvimento de um adsorvente alternativo, aplicavel no tratamento de rejeitos liquidos industriais, contendo baixas concentracoes dos metais pesados Cd, Cu e Zn. Ele teve como objetivo geral produzir esferas adsorventes de zeolita 4A - Sargassum sp. com custo de producao competitivo e com elevada capacidade de captura dos metais pesados Cd, Cu e Zn, nas quais o processo de adsorcao ocorra com elevada eficiencia e com cinetica favoravel. A producao das esferas envolveu uma abordagem inovadora do Processo Sol - Gel, a qual permitiu produzir sete tipos de esferas, partindo da combinacao e imobilizacao de adsorventes tradicionais pesquisados: biomassa Sargassum sp. , caulim, alumina e zeolita. Este processo de imobilizacao das particulas dos adsorventes tradicionais causa uma obstrucao dos poros e canais existentes nestas particulas e, com isto, reduz a capacidade de captura dos metais pesados nas esferas resultantes. Felizmente, a combinacao de adsorventes realizada viabilizou a obtencao de esferas adsorventes com elevada capacidade de captura de metais pesados e com cinetica favoravel. E o caso das esferas de zeolita 4A, com capacidade maxima de captura de Cd+Cu+Zn de 746 µmol/g, com uma velocidade de captura aproximada de 18 µmol/g.h e com uma eficiencia de captura de 82% e das esferas de zeolita 4A - 50% em peso de Sargassum sp. , com capacidade maxima de captura de Cd+Cu+Zn de 709 µmol/g, com uma velocidade de captura aproximada de 20 µmol/g.h e com uma eficiencia de captura de 83%. O comportamento de adsorcao destas esferas se ajustou ao modelo de equilibrio de Freundlich. Elas possuem uma cinetica de adsorcao compativel com o modelo cinetico de pseudo-segunda ordem. Ao tratarem um efluente industrial real, estas esferas apresentam uma eficiencia de captura de Cd+Cu+Zn ≥90% enquanto que numa resina quelante comercial esta eficiencia e de 99,5%. Tem-se, pois, esferas adsorventes com elevada eficiencia e baixo custo de producao, tornando-as um bom adsorvente para aplicacao no tratamento de efluentes liquidos industriais com baixa concentracao de Cd, Cu e Zn. Abstract
Atomistic simulation of the effect of molecular adsorption of water on the surface structure and energies of calcite surfaces

Atomistic simulation techniques using potentials verified against the structure of ikaite, have been employed to study the molecular adsorption of water onto the stepped and planar calcite {104} surfaces as well as the {0001}, {100}, {101} and {110} surfaces. It was found that physisorption of water is energetically favourable on all surfaces although the {104} planes remain the most stable surfaces, and the stepped planes are found to be good models for growth steps on the experimental {104} surface. Experimentally observed 1×1 surface symmetry of the {104} surface is confirmed. On the partially hydrated surface, notionally equivalent carbonate groups are shown to relax differently as inferred by experiment. The hydrated {101} surface shows bulk ordering with rotated carbonate groups in the surface layers in agreement with experimental findings.
Numerical Study on Identification of Transfer Functions in a Feedback System and Model Reduction

Identification of transfer function matrices in a feedback system is discussed by using the singular value decomposition of Hankel matrix from the viewpoint of inverse problems. A method of model reduction is considered, and selection criteria are proposed for identification of them. Transformation formula between open loop and closed loop transfer function matrices are determined from the feedback loop structure, and they are needed for identification of open loop transfer function matrices under such a condition where the feedback system is in a minimum phase. Though the identifiability of open loop transfer function matrices can be examined in the framework of innovation model equivalent to the feedback system, there are pole-zero cancellations in the identification of them. The method to reduce a model order of an open loop transfer function is discussed by using the singular value decomposition of a gramian given by the open loop transfer function with higher degree. To check reliability of the present algorithm, a simulation study is performed for an example.
Funktionelle Analyse von Mutanten des LPS-bindenden Proteins (LBP)

LBP enhances the innate immune reaction against bacterial ligands like LPS from gram negative or lipopeptides from gram positive bacteria in the host. Here we investigated the function of LBP using two recombinant mutants of the protein. The first part of this work examines a natural occurring mutation of LBP (c998t) leading to an amino acid exchange of proline to leucine at position 333 with regard to the impact on structure and function of the protein. Western blot analyses of the recombinant protein and sera obtained from individuals differing in the LBP genotype indicate the disaggregation of the mutated protein. Thereby binding of bacterial ligands to LBP is diminished and the LBP mediated cytokine secretion of immune cells is reduced. The gene polymorphism leading to the occurrence of the mutation is present with an allelic frequency of 0.072 in healthy German populations thus affecting about 15 % of the population in a heterozy-gous form. We did not find any homozygous polymorphism carriers in the adult population (aged 20-60 years) and it was rare (0.5 %) in children between 9 – 11 years. A recent study has shown that this LBP-SNP led to a higher mortality in patients with septic complications and gram negative pneumonia. The results presented here, showing the negative impact on the function of LBP due to the mutation, may therefore be a first explanation on how this mutation affects the ability of people to deal with disease. Within this work binding of ligands to LBP was also explored. It was investigated whether ligands which are later recognized by Toll-like receptors (TLRs) 2 and – 4 share a common binding site on LBP. Assays with immobilized lipopeptides and LPS were performed with a second mutated LBP (LBP-E94/95). In this protein positively charged amino acids located within the LPS binding site of LBP (arginine 94 and lysine 95) were exchange against negatively charged glutaminic acid. LPS binding to LBP is diminished completely. Here we showed that binding of lipopeptide to LBP is affected likewise, furthermore supporting the hypothesis of a common binding site for TLR2-and TLR4-ligands.
The effect of boundary slip on elastohydrodynamic lubrication

The effect of interfacial slip on the friction and film thickness in an elastohydrodynamic (EHD) contact was directly evaluated. Experiments showed that the film thickness and friction decrease upon the application of an oleophobic coating given a sufficient pressure, as opposed to bare glass. Direct measurements of the slip velocity enabled the determination of a power law relationship between pressure and slip length. This implied the existence of spatial heterogeneity of the flow in the tribological contact due to the pressure distribution, which was confirmed by experiments. The power law relationship could also be used to predict the film thickness and friction based on conservation of mass and by using a rheological model for the lubricant. The film thickness and friction predictions were compared to experimental results. The former matched experimental observations. The latter however, underestimated the reduction in friction due to slip by a factor of two, suggesting the necessity of further work to elucidate the interplay between lubricant flow, rheology and friction.
Two‐Photon Absorption and Photoconductivity in GaAs and InP

Absorption and photoconductivity in GaAs and InP have been studied as functions of light intensity I up to 20 MW/cm2 at 1.06 μ. The two‐photon‐absorption coefficient is determined to be ≈ 0.3I cm−1 for n‐GaAs and ≈ 0.2I cm−1 for n‐InP. These values are much larger than that predicted by the existing theories. For the n‐InP samples, the absorption by the two‐photon‐excited free carriers is found to be important, giving an absorption coefficient of ≈ 0.15I2 cm−1. From the photoconductivity measurements, the concentration and the absorption cross section of holes are determined.
Nanoscale Mechanisms of Evaporation, Condensation and Nucleation in Confined Geometries

Capillary condensation, evaporation, and nucleation have been extensively studied for decades, but many fundamental questions remain unresolved. Compared to capillary condensation (e.g., pore filling), the reverse phenomenon of capillary evaporation (e.g., pore emptying) has received little attention, mainly due to a lack of suitable experimental techniques. We present the first detailed angstrom-level measurement of evaporation of a cyclohexane condensate (liquid bridge) in a slitlike nanopore bounded by two mica surfaces of adjustable gap separation. As the separation is increased beyond the equilibrium (Kelvin) diameter, the liquid condensate evaporates, but we also find that the density becomes nonuniform across the condensatefalling significantly over a few microns from the edge of the meniscus. As the evaporation proceeds in time, the nonuniform density falls gradually and continuously from liquid to vapor, ultimately attaining that of the vapor. If the gap distance is decreased before the condensat.
Determination of the Degree of Cellulose Crystallinity in Wood by Carbon-13 Nuclear Magnetic Resonance Spectroscopy

On presente une nouvelle methode de spectrometrie RMN basee sur les differences des constantes de duree de relaxation de spin de proton associees a differents domaines spaciaux. On applique cette methode a l'etude des degres de cristallinite du bois de differentes especes
SUMMARY UPDATE OF THE BROOKHAVEN TRITIUM TOXICITY PROGRAM WITH EMPHASIS ON RECENT CYTOGENETIC AND LIFETIME-SHORTENING STUDIES

A number of years ago a multiparameter program to evaluate the toxicity of tritiated water (HTO) was undertaken in the Medical Department at Brookhaven National Laboratory. The results of most of these studies have been published and will receive brief attention. Emphasis will be placed on the unpublished studies involving the induction of sister chromatid exchanges (SCE's) in bone marrow of mice, new biochemical information, and preliminary results on lifetime-shortening and carcinogenesis. In brief, male Hale-Stoner Brookhaven (HSB) mice maintained on HTO concentrations ranging from 3.0 to 30.0 . mu.Ci/ml exhibited essentially the same number of SCE's per cell throughout their lifetime. Control mice showed a decrease in number of SCE's with age. The lack of a dose-response effect and the constant level of SCE's in HTO mice as compared to controls will be discussed. In the carcinogenesis study C57BL/6J male mice received various x-ray or HTO regimens. Mortality data from these and other studies in which CBA/Ca/BNL mice received single x-ray exposures or equivalent integrated dose exposures by single HTO injections will be discussed. 25 refs., 4 figs.