Miracle-dz/UniFAR-FTUs huggingface dataset:
Characterization of Bone and Bone-Based Graft Materials Using FTIR Spectroscopy

Despite its static appearance, bone is a very dynamic living tissue that undergoes constant remodelling throughout life. After blood, bone is the second most commonly transplanted tissue in human medicine, and thus a thorough characterization of this material is of crucial importance. For instance, although it has been accepted that the whole bone strength is related to the bone mineral density (BMD), changes in this parameter often do not correlate with the probability of fracture. To improve the mechanical performance of bone, other material properties related to bone quality, and not only quantity, have to be investigated.
Effect of Different Factors on Ammonia Volatilization Losses in Soils

Effect of different factors on NH3 voliltilization losses were studied under laboratory conditions. The losses of NH3 increased with increasing ESP of soil at all the soil water regimes. Effect of water content on NH3 voliltilization losses was found in the decreasing order: flooding>saturation>field capacity. At 9 and 25 ESP levels the NH3 volatilization losses were higher upto 15d, whereas at higher levels losses continued upto 42d. Addition Of organic mailer and plilcement of urea at 10 cm depth decreased the losses over no addition of organic mailer and surface broadcasting, respectively
Detailed structure and dynamics of bicelle phospholipids using selectively deuterated and perdeuterated labels. 2H NMR and molecular mechanics study

Dimyristoylphophatidylcholine (DMPC) has been entirely or selectively deuterated on the headgroup, glycerol backbone, and acyl chains. Solid-state deuterium and phosphorus NMR was applied to this lipid with the aim to comprehensively depict its structure and dynamics when embedded in bicelles or in liposomes. Molecular mechanics calculations were also accomplished on fully hydrated DMPC bilayers. The main results are fourfold. (a) The local lipid dynamics across the entire membrane thickness could be accurately described: the glycerol backbone shows a very restricted motional freedom and can be considered as a semirigid “rotula” separating two very fluid zones, the phosphocholine headgroup facing the water medium and the acyl chains constituting the oily bilayer interior. (b) The location of the principal axis of motion of the glycerol backbone of DMPC and its molecular order parameter, Smol, were calculated by making use of NMR, molecular mechanics, and X-ray data reported in earlier studies. Although t.
Sorption and desorption of pyridine by Pahokee peat from hexadecane in the presence of organic co-solvents.

A study of the interactions of the specifically interacting organic compound pyridine with a model soil organic matter sorbent (Pahokee peat) was carried out from different nonaqueous organic liquid media, including neat n-hexadecane, acetonitrile, acetone and nhexadecane mixtures with either acetone or acetonitrile. Kinetic and equilibrium studies using an activity-based comparison of the organic compounds in solution was used to study the interactions of soil organic matter (SOM) and pyridine sorption capability in the various non-aqueous organic liquid media. Quantification and qualification of pyridine and the other co-solvents were done using Gas Chromatography (GC). Sorption of pyridine from neat organic solvents was not masked by sorption of the organic solvent. The apparent sorbed amount calculated from the change in solute concentration and reported on a dry weight basis was considered to represent the true sorbed concentration of pyridine in the sorbent phase. Pyridine sorption was found to be non-linear and distribution coefficients decreased with solute concentration, by approximately three times in n-hexadecane, more than five times in acetonitrile, and by ten times in acetone over the experimental concentration range. Pyridine sorption from nhexadecane was also found to be comparable with sorbed amounts from acetone, but much lower in comparison to sorption from acetonitrile. Sorption of pyridine from n-hexadecane mixtures with acetonitrile or acetone demonstrated the solvent assisted effect of pyridine sorption. Sorption uptake of pyridine increased as initial acetonitrile concentration increased, this acetonitrile assisted trend for pyridine sorption was found in the presence of a large excess of n-hexadecane. Sorbed concentrations of pyridine measured in the presence of high concentrations of acetonitrile (close to it's solubility limit) were found to be very similar to pyridine sorption from neat acetonitrile. Sorption behaviour of pyridine in n-hexadecane-acetone mixtures showed that increasing acetone concentrations had no effect on pyridine sorption. Pyridine sorbed from n-hexadecane, n-hexadecane-acetonitrile, and n-hexadecaneacetone mixtures showed a hysteretic desorption to n-hexadecane. After a series of
Fluorescence resonance energy transfer studies of protein interactions

This thesis presents an investigation of uorescence resonance energy transfer (FRET) as a reporting signal for protein-protein interactions. Quantitative optical assays to measure protein binding, conjugation and deconjugation are developed and results validated by conventional biochemical techniques. The optical techniques developed provide fast, cheap, quantitative and accurate alternatives to conventional methods. Fluorescent protein uorophores ECFP and Venus-EYFP were chosen as they are a non-interfering FRET pair and provide an inexpensive and convenient cloning-based labelling method. The small ubiquitin-like modi er SUMO and the SUMOylation pathway leading to its conjugation to target proteins is investigated as a model system. These assays are hence particularly relevant to research on posttranslational modi cation and ubiquitin systems. In protein-protein binding assays we utilise both steady-state and timeresolved FRET detection to measure the equilibrium binding constant of the well-characterised pair SUMO1 and Ubc9. An assay in multi-well plate format is also presented, which uniquely enables repeat measurements under varying conditions and under the addition of further substances. The multi-protein binding interactions of the SUMOylation pathway including RanBP2 are analysed in binding inhibition assays. Our results clarify the role of RanBP2: a covalent SUMO1-Ubc9 link is required for the formation of a trimeric complex, although mutual binding sites are present on all three proteins. Furthermore, the binding of SUMO1 and Ubc9 is disrupted by RanBP2, which may be an essential step in transferring SUMO1 to its target protein. A FRET-based kinetic study of this conjugation process to RanGAP1 is presented. An assay to monitor the deconjugation of SUMO1 by speci c proteases is established using a doubly-tagged SUMO construct. This enables a quantitative analysis of protease and substrate speci city based on real-time kinetic data, a characterisation of crude cell extracts and a high-throughput screen for protease inhibitors using FRET. A screen of the National Cancer Institute (NIC) diversity set for SenP1 inhibition reveals nine suitable compounds, which are potential anti-cancer drugs. The results of two further projects, the study of protein-protein binding by measuring small refractive index changes and the auto uorescence of normal and neoplastic cervical tissue models are also presented. In the latter, principal component analysis was used to systematically identify emission regions of signi cant variation between samples, enabling discrimination between healthy and pre-cancerous tissue models.
MOF-derived surface modified Ni nanoparticles as an efficient catalyst for the hydrogen evolution reaction

Pyrolysis of a Ni based metal organic framework in NH3 yields Ni nanoparticles with surface nitridation together with thin carbon coating layers. The subtle surface modification significantly improves the catalytic performance for the hydrogen evolution reaction (HER). The surface modified Ni nanoparticles show a low overpotential of only 88 mV at a current density of 20 mA cm−2, which is one of the most efficient HER catalysts based on metallic Ni reported so far. The results suggest that controlled pyrolysis of MOFs is an effective method to prepare highly efficient noble metal free HER catalysts.
A Subcritical, Gas-Cooled Fast Transmutation Reactor with a Fusion Neutron Source

A design is presented for a subcritical, He-cooled fast reactor, driven by a tokamak D-T fusion neutron source, for the transmutation of spent nuclear fuel (SNF). The reactor is fueled with coated transuranic (TRU) particles and is intended for the deep-burn (>90%) transmutation of the TRUs in SNF without reprocessing of the coated fuel particles. The reactor design is based on the materials, fuel, and separations technologies under near-term development in the U.S. Department of Energy (DOE) Nuclear Energy Program and on the plasma physics and fusion technologies under near-term development in the DOE Fusion Energy Sciences Program, with the objective of intermediate-term (~2040) deployment. The physical and performance characteristics and research and development requirements of such a reactor are described.
Evaluation of corrosion and scaling potential in rural water distribution network of Urmia, Iran

AbstractWater quality entering the drinking water distribution network often provides requirements for corrosion and scaling in rural areas due to the lack of suitable treatment methods. It leads to pipe clogging, reducing longevity of the equipment, and health problems caused by dissolved compounds in the water. The present study aims to evaluate the corrosion and scaling potential in water distribution networks of four villages located in different geographical locations of Urmia, Iran. In this descriptive cross-sectional study, 36 samples of water entering the villages of Dizaj-e Siavosh, Dolama, Gogtapeh, and Band distribution networks were analyzed according to standard methods for water and wastewater examinations. The corrosion and scaling potential were evaluated based on Ryznar stability (RSI), Langelier saturation (LSI), Puckorius scaling (PSI), and Larson–Skold (LRI) indices after determination of pH, total dissolved solids, sulfate, alkalinity, calcium hardness, and chloride. The results indic.
In situ dehydration of yugawaralite

Abstract The structural response of the natural zeolite yugawaralite (CaAl2Si6O16·4H2O) upon thermally induced dehydration has been studied by Rietveld analysis of temperature-resolved powder diffraction data collected in situ in the temperature range 315-791 K using synchrotron radiation. The room-temperature monoclinic structure [Pc, a = 6.73200(9), b = 14.0157(2), c = 10.0607(1) Å, β = 111.189(1) °, Z = 2, at 315 K] has the Ca cations in the channels coordinated to four framework O atoms and to four water molecules, with two of the water sites (OW1 and OW4) showing positional disorder progressively disappearing as the dehydration proceeds. The yugawaralite structure reacts to the release of water molecules with small changes in the Ca-O bond distances and minor distortions of the tetrahedral framework up to about 695 K. Above this temperature the Ca coordination falls below 7 (four framework O atoms and three water molecules) and a major rearrangement in the cation coordination takes place, causing a first order phase transition involving both a large decrease in the cell volume and the change in the space group symmetry. A satisfactory structure model for the high-temperature phase stable in the range 695-791 K could not be obtained because of the complexity of the structure. A model approximately describing the average structure [Pn, a = 12.703(1), b = 13.067(1), c = 9.839(1) Å, β = 110.894(9), Z = 4, at 749 K] has been used to follow the temperature evolution of the cell parameters in the measured temperature range. This model involves a sixfold coordination of the Ca cations (five framework O atoms and one water molecule). There is no indication of significant structure changes before collapse, likely occurring when the last water molecule is expelled from the structure and the cation coordination drops below 6, as observed in other Ca-rich zeolites (i.e., laumontite, scolecite, mesolite).
Bis­(adeninium) hexa­chloro­stannate(IV) dichloride tetrahydrate

The structure of the title compound, (C5H7N5)2[SnCl6]Cl2·4H2O, can be described as alternating layers of C5H7N52+ and [SnCl6]2− ions along the b axis, the SnIV atom lying on a twofold axis. The chloride ions are located between the organic entities, forming hydrogen bonds with the N atoms and water molecules. Layers of adeninium cations and hexa­chloro­stannate anions are linked by anion–cation, cation–water and water–water hydrogen bonds. This three-dimensional complex network of hydrogen bonds ensures the cohesion of the ionic structure.
The application of molecular dynamics simulation techniques and free energy

Proteins are the media through which genetic information is expressed. They are involved in most if not all biological processes, from receptor activation to cellular process regulation or even chemical reaction catalysis. This diversity of activities is made possible because proteins come in all sizes and shapes (their structures). In most cases, each protein has one unique structure (the native structure) which is directly related to its function. Knowing the structure of a proteins is therefore of great importance for the understanding of its function or of the mechanism by which the function is carried out. However the structure of a protein cannot be determined solely from its sequence. Instead, the structure can be obtained experimentally for certain proteins either by x-ray crystallography or by NMR spectroscopy. These experimental methods cannot provide detailed information on the dynamical properties of a protein and therefore only provide very limited insights on the folding process itself. Molecular dynamics (MD) simulations can be used to study the dynamical properties of a system in full atomic details. Thus MD simulations can be used to gain a better understanding of the interactions between proteins and between proteins and ligands in order to predict how proteins or some of their elements associate with one another to achieve their lowest free energy conformation. The ability to accurately determine differences in free energy is therefore of great practical interest in biophysics and structural biology as it would allow the prediction of phenomena such as conformational changes or protein-ligand interactions. Free energy differences can be calculated from numerical simulations using a variety of statistical mechanical approaches. The accuracy of such calculations is primarily limited by two factors, the nature of the underlying model or force field and the extent of the sampling during the simulation . Zie: Summary
Modelling and simulation of the formation of single phase and compound fluid volumes

In this thesis the formation of single phase and compound fluid volumes is investigated and simulated numerically. The continuum fluid mechanical models that describe the generation of a gas bubble from an orifice as well as the topologically inverse process of the formation of a single or compound liquid drop from a nozzle are complex, involving a time dependent flow domain and the non-linear dynamics of the fluid, so that to find a solution to the corresponding problem a numerical method is required. A computational framework based on the finite element method is therefore constructed to simulate these processes. In each study, the simulations are compared to available experimental results and the relevant parameter space is investigated in order to describe the influence that each parameter has on the process. The work on bubble formation is split into two cases. In the first case, where the three phase solid-liquid-gas contact line remains pinned to the rim of the orifice, it is seen that the scaling laws that are used to describe the volume of a bubble are ineffectual over the range of flow rates considered. In the second and more complicated case, where the contact line is free to move along the solid surface, a model that allows the contact angle to behave dynamically and vary from its static value is required to accurately describe experiments. The work on liquid drops mainly focuses on the generation of a compound drop, which is extremely sensitive to changes in parameters, rather than a single drop, which is considered only as a test case.
Liquid-Vapor Phase-Change Phenomena: An Introduction to the Thermophysics of Vaporization and Condensation Processes in Heat Transfer Equipment, Third Edition

Part 1:Thermodynamic and Mechanical Aspects of Interfacial Phenomena and Phase Transitions 1.Introductory Concepts 2.Interfacial Tension 3.Wetting Phenomena and Contact Angles 4.Transport Effects and Dynamic Behavior of Interfaces 5.Phase Stability Part 2:Boiling and Condensation Near Immersed Bodies 6.Heterogenous Nucleation and Bubble Growth in Liquids 7.Pool Boiling 8.Other Aspects of Boiling and Evaporation in an Extensive Ambient 9.External Condensation Part 3:Internal Flow Convective Boiling and Condensation 10.Introduction to Two-Phase Flow 11.Internal Convective Condensation 12.Cnvective Boiling in Tubes and Channels Part 4:Special Topics 13.Special Topics and Applications Appendix I:Basic Elements of the Kinetic Theory of Gases Appendix II:Saturation Properties of Selected Fluids Index
Optical Study of TiO2 Thin Films Prepared by Sol-Gel

Titanium dioxide thin films have been prepared by Spin Coating of sol precursor onto glass substrates. The products used were titanium isopropoxyde (TTIP), ethanol and HCl. The films are homogenous, transparent and highly adherents. The UV-Vis-IR characterizations showed that the films present a high transmission (90%). The best layers were obtained when concentred HCl was added to the sol solutions. The band gap energy of these films is as high as 3.9 eV, and their refractive index is found to vary from 2 to 2.4.
Bioleaching of chalcopyrite by pure and mixed culture

在饮料烧瓶的黄铜矿的 bioleaching 被使用纯 Acidithiobacillus ferrooxidans 调查并且混合了在中国在 Yushui 和 Dabaoshan 铜矿从酸矿排水孤立的文化，象 YS 和 DB 显著分别地。 混合文化主要由 Acidithiobacillus ferrooxidans， Acidithiobacillus thiooxidans，和 Leptospirillum spp 组成了。 (Leptospirillum ferriphilum 和 Leptospirillum ferrooxians ) 。 结果证明因为断然从黄铜矿增加溶解率和铜的恢复的氧化硫的文化的存在，混合文化是比纯 Acidithiobacillus ferrooxidans 更有效的。 有黄铜矿沥滤的减少的 pH 价值减少评价，因为象在 bioleaching 期间的矿物质表面上的钝化层的 jarosite 的形成。 在用混合文化的 bioleaching，低 pH 从氧化禁止的硫被得到， jarosite 的形成。 铜抽取在混合文化到达 46.27% 并且 30.37% 在在为 75 d 沥滤以后的纯 Acidithiobacillus ferrooxidans。
Characterization of microporous amorphous alumina–boria

Alumina-boria samples with B : (B + Al) 0–50 atom% have been prepared by an unconventional procedure consisting of the reductive decomposition of the mixture of nitrates in the presence of glycerol X-ray diffraction (XRD)-amorphous samples having surface areas of 380–470 m2 g–1 were obtained after calcination at 673 K. Their thermal stability has been studied by differential thermal analysis (DTA) and XRD analysis, showing that crystallization occurred in all cases above 1150 K. FTIR data show the predominance of octahedral Al3+ and triangular B3+ both in the bulk and on the surface. Correspondingly, all samples show lower catalytic activity in methanol dehydration compared with γ-alumina. It was concluded that boron tends to hinder crystallization of amorphous alumina, to increase its surface area and to further decrease it surface acidity.
VAPOR LIQUID EQUILIBRIUM CALCULATIONS FOR ALCOHOL AND HYDROCARBON MIXTURES USING COSMO SAC, NRTL, AND UNIQUAC MODELS

Vapor-Liquid equilibrium (VLE) data involving alcohols and hydrocarbons are relevant to the gas and oil industry. Under certain circumstances, for instance, in the determination of the distribution of components between phases in equilibrium, and physical properties of the fluids in reservoirs, the predictions from the available models for hydrocarbon systems in the presence of flow-assurance additives, such as alcohols, are, at times, insufficient. This study used the Conductor-like Screening Model-Segment Activity Coefficient (COSMO-SAC) to predict liquid phase activity coefficients for the description of VLE of seven binary systems containing alcohols and hydrocarbons, at low and high pressures (10-2500kPa), and under temperatures ranging from 298-400K. The COSMO SAC has a relatively simple mathematical form and can be easily incorporated into a process simulation software. COSMO-SAC model predictions in this work showed average absolute relative deviation (AARD) values ranging from 5.0% to 13.8%.
0.75(Bi1/2Na1/2)TiO3-0.20(Bi1/2K1/2)TiO3-0.05BaTiO3 Lead-Free Ceramics with Addition of CeO2

Lead-free piezoelectric 0.75(Bi 1/2 Na 1/2 )TiO 3 -0.20(Bi 1/2 K 1/2 )TiO 3 -0.05BaTiO 3 ceramics(abbreviated as BNKBT-20) with addition of 0.2, 0.4, 0.6 and 0.8 wt% of CeO 2 , respectively, were prepared by a conventional mixed oxide method. The addition of CeO 2 can reduce the dissipation factor and enhance the mechanical quality factor significantly. The composition with 0.4 wt% CeO 2 has a piezoelectric d 33 constant of 129 × 10− 12 C/N and a relatively low dissipation factor (tan δ = 1.8%) at 1 kHz which shows a 50% reduction in the dissipation factor when compared with BNKBT-20 before doping (tan δ = 3.74%).
Quantification of methane bubbles in shallow freshwaters using horizontal hydroacoustical observations

Methane represents an important greenhouse gas, and its ebullition is a significant way of releasing gas from bottom sediments of shallow fresh waters to the atmosphere. Estimation of ebullition is complicated because of high spatiotemporal variability; however, a hydroacoustical survey represents an effective method for quantifying it. Commonly used vertical beaming in deep waters can be quite limited in very shallow waters. This study was thus aimed to investigate the possibility of using a horizontally oriented sonar beam for gas bubble quantification. Artificially prepared methane bubbles of various sizes, ranging from 2.5 to 905 × 10−3 mL (1.7–12 mm of equivalent spherical diameter), were released from a depth of 6 m in a freshwater reservoir. The acoustic target strength (TS) of these bubbles was observed using both the vertical and horizontal beams of a 120 kHz frequency split‐beam sonar. TS obtained in both the vertical and horizontal modes increase with growing bubble size. However, for identical bubble size, the vertical observation gives stronger TS than the horizontal one. Further, TS distribution around mean value is wider with an increase in bubble size, and this distribution is greater in case of the horizontal mode of observation than vertical. It was observed that during bubble rise TS changes for both the vertical and horizontal mode of observation lie within the range of standard deviation of TS measurement; hence, depth is not relevant for TS regression models used in depth up to 6 m.