Miracle-dz/UniFAR-FTUs huggingface dataset:
Solid-State Mechanochemical Syntheses of Perovskites

The chapter presents the possibility of applying high-energy ball milling techniques to car‐ ry out the synthesis of ceramics with perovskite structure, thereby eliminating prolonged use of high temperatures in their preparation. On the examples of alkaline-earth metal perovskites, an influence of the most significant parameters of mechanochemical treatment on their forming process and product quality was illustrated. For the first time, it was done that the contamination of the product de‐ rived from the attrition of the grinding media and internal parts of the vial can constitute modifiers of the functional properties of produced electroceramics. Dielectric characteristics of mechanochemically produced materials as well as using high-temperature solid synthesis were compared.
A Review of Household Products Induced Secondary Organic Aerosols Formation in Indoor Environment

This paper reviews the process of formation of secondary organic aerosols (SOAs) in the indoor environment. SOAs have been found to have more alarming health effects on humans and environment. To be able to assess and quantify therisk, it i s important to have acomprehensive information on their mechanism of formation. The photochemical reactions of volatile organic compounds (VOCs) released from the use of the consumer products with ozone (O3), hydroxylgroup (OH ), and oxides of nitrogen NO x were considered.Environmental factors such as temperature, relative humidity and light were also found to have impact on the physical and chemical com position of the resulting
TPO transfer from a rhenium(V) complex onto a salicylaldoxime-bridged complex with [MnIII3O] core

Abstract A triangular Mn(III) complex with an [MnIII3μ3-O(sao)3] unit (sao – doubly deprotonated salicyläaldoxime) and unprecedented coordination by a TPO (triphenylphosphine oxide) ligand is the result of a transfer of the TPO ligand from a rhenium(V) complex onto a pre-formed [MnIII3O] unit. In the crystal structure, isomeric complex molecules with different patterns of their terminal substituents form hydrogen-bonded dimers.
Volatile fermentation products as attractants for Macrolepidoptera1

Pure hexoses fermented in aqueous solutions proved as attractive to moths as the ordinary bait made from brown sugar, beer and baker's yeast. The attract ant properties are suggested to depend mainly on fermentation. Of 38 pure compounds (simple alcohols, acids, esters and aldehydes) present in the ordinary bait, 35 attracted Macrolepidoptera, the most efficient being ethyl alcohol, isoamyl alcohol, acetic acid and acetoin. Geometridae preferred ethyl alcohol, /1-phenethyl alcohol and acetoin. A mixture of eight compounds exhibited synergistic increase of attractiveness to Thyatiridae and Noctuidae, but not to Geometridae.
Equilibrium, Thermodynamic, and Kinetic Studies of the Adsorption of 2,4-Dichlorophenoxyacetic Acid from Aqueous Solution by MIEX Resin

The study investigated the performance of 2,4-D adsorption on MIEX resin. The different temperatures affecting the adsorption performance were specifically evaluated. Equilibrium data followed the Freundlich and Langmuir isotherm model for all investigated temperatures (283 K to 333 K). The Langmuir model was slightly better than the Freundlich model at a lower temperature (283 K); however, with the increase of temperature the Freundlich model could well describe the isotherm data. The solute coefficient of distribution (Kd) could be better used to estimate the thermodynamic parameters compared with the Langmuir equilibrium constant (KL). The thermodynamic parameters (ΔH0, ΔS0, and ΔG0) showed that the adsorption of 2,4-D was feasible, endothermic, and spontaneous at 283 K to 313 K. The activation energy (Ea, 47.70 kJ·mol–1) determined by using the rate constant k2 of pseudo-second order model (the suitable kinetic model) and the mean free energy value (Efe, 6.0348 kJ·mol–1) evaluated by using the Dubinin.
Ryegrass Utilization of Nutrients Released from Composted Biosolids and Cow Manure

Use of composts as soil amendments to enhance crop growth requires a knowledge of rates and amounts of nutrients released. A greenhouse study was conducted using ryegrass (Lolium perenne L.) as a test plant to evaluate this release from composts. The experimental design consisted of four blocked replicates in a complete factorial with two types of compost (wastewater treatment plant biosolids and cow manure), four application rates (1, 2, 5 and 10 percent of weight of sand), and three fertilizer treatments (0, 100 mg N/kg mixture, and 100 mg P/kg mixture). Rye-grass top growth was harvested after 21 days. The regrowth was harvested three additional times. Roots were recovered after the fourth harvest. Total N uptake was significantly and positively affected by the total amount of N supplied by the compost or compost plus N fertilizer (r2 values ranged from 0.992 to 0.999). Initial N uptake depended on the mineral N concentration in the compost and was higher from biosolids than from cow manure compost. Bi.
Molecular Dynamics Studies of PEGylated Single-Walled Carbon Nanotubes: The Effect of PEG Size and Grafting Density

Single-walled carbon nanotubes (SWNTs) covalently or noncovalently modified with polyethylene glycol (PEG) of different sizes (Mw = 550, 2000, 5000, and 7000) and grafting densities (5–16 PEGs per SWNT) were simulated using coarse-grained force fields. The covalently grafted PEGs are evenly distributed on SWNTs, while the noncovalently PEGylated SWNTs show the random distribution of PEGylated lipids adsorbed to the SWNT, in which the SWNT sidewall is less completely wrapped by PEGs and thus largely exposed to water, as was observed in experiments. For covalently PEGylated SWNTs, longer PEG chains with higher grafting density yield a larger size, more isotropic shape, and lower diffusivity of the SWNT–PEG complex. In particular, at low grafting density, the thickness of the PEG layer on SWNTs nearly equals the size of the mushroom, where the end-to-end distance of PEGs is smaller than the distance between the grafting points, similar to the conformation of an isolated chain in water. However, at high graft.
Hydrogenation of Maleic Anhydride to Succinic Anhydride over Ni/HY-Al2O3

The hydrogenation of maleic anhydride to succinic anhydride was carried out over Ni/Al2O3-HY catalysts. The catalysts, which contained 3−30 wt % Ni, were prepared via a kneading method. The catalysts were characterized by an array of techniques, including X-ray diffraction (XRD) and H2 temperature-programmed reduction (TPR). The nature of the Ni species on the support, and their interaction with the support, were studied. XRD and TPR studies showed that nickel was present as Ni2+ and Ni3+ species on the support, and that there was no elemental nickel (Ni0) in the unreduced samples. Pretreatment using pure H2 at different temperatures affected the reactivity. Pretreatment at 350 °C for 3 h was the best among the conditions tested.
Entropy decay in the Swendsen-Wang dynamics on ${\mathbb Z}^d$

We study the mixing time of the Swendsen-Wang dynamics for the ferromagnetic Ising and Potts models on the integer lattice ${\mathbb Z}^d$. This dynamics is a widely used Markov chain that has largely resisted sharp analysis because it is non-local, i.e., it changes the entire configuration in one step. We prove that, whenever Strong Spatial Mixing (SSM) holds, the mixing time on any $n$-vertex cube in ${\mathbb Z}^d$ is $O(\log n)$, and we prove this is tight by establishing a matching lower bound on the mixing time. The previous best known bound was $O(n)$. SSM is a standard condition corresponding to exponential decay of correlations with distance between spins on the lattice and is known to hold in $d=2$ dimensions throughout the high-temperature (single phase) region. Our result follows from a Modified Log-Sobolev Inequality, which expresses the fact that the dynamics contracts relative entropy at a constant rate at each step. The proof of this fact utilizes a new factorization of the entropy in the joint probability space over spins and edges that underlies the Swendsen-Wang dynamics, which extends to general bipartite graphs of bounded degree. This factorization leads to several additional results, including mixing time bounds for a number of natural local and non-local Markov chains on the joint space, as well as for the standard random-cluster dynamics.
A ‘one pot’ gel combustion strategy towards Ti3+ self-doped ‘black’ anatase TiO2−x solar photocatalyst

A one pot gel combustion synthetic strategy has been developed for the first time towards the rapid formation of self-doped black anatase TiO2−x (BAT) using titanium butoxide, diethylene glycol (DEG) and water as the only precursors. This swiftly formed nanoplatform was occupied with a high concentration of surface defect sites, especially Ti3+ and oxygen vacancy sites in excess. The in (lattice) and out (surface) defect states were confirmed by Raman, XPS and TEM analysis. These defect-enriched features enabled 33% more photocatalytic activity for BAT than the commercially available photocatalyst Degussa-P25 under solar illumination.
Ionized Benzonitrile and Its Distonic Isomers in the Gas Phase

The dehydrobenzonitrilium distonic radical cations a−c, isomers of benzonitrile radical cation d, were prepared by collisional dehalogenation of protonated halogenobenzonitriles and characterized by tandem mass spectrometry (MS/MS/MS experiments and ion−molecule reactions) making use of a hybrid mass spectrometer of sector−quadrupole−sector configuration. These experimental results were further supported by density functional theory calculations at the B3LYP/6-311++G(3df,2p) level, indicating that although the distonic ions are less stable than ion d by ca. 45−50 kJ mol-1, they are protected against isomerization by relatively large energy barriers. Relative energies of benzonitrile and its isomers as well as their proton affinities and ionization energies were also evaluated. N-protonation in benzonitrile is about 120 kJ mol-1 more exothermic than ring protonation.
On the Origin of the Quadrant I Semicircle in Intensity-Modulated Photocurrent Spectra of P3HT:PCBM Bulk Heterojunction Solar Cells: Evidence of Degradation-Related Trap-Assisted Recombination

Intensity-modulated photocurrent spectroscopy (IMPS) characterizes the charge carrier transport in a solar cell by subjecting it to a sinusoidally varying illumination and measuring the resultant photocurrent. The IMPS spectra of certain P3HT:PCBM bulk heterojunction solar cells exhibit a poorly understood feature: a quadrant I semicircle, which implies that the sinusoidal variation of the photocurrent leads that of the illumination in a certain frequency range. To understand the mechanisms underlying this feature, we have adopted a mathematical framework based on drift-diffusion modeling instead of the conventional equivalent circuit approach. By incorporating the effects of traps into the mathematical model and conducting targeted experiments, we have demonstrated that the quadrant I semicircle arises from degradation-related trap states behaving as recombination centers. Our analysis of the device’s intrinsic mechanisms indicates that the trap-assisted recombination can have a time scale that is at lea.
Experimental and Numerical Study of Thermal Response of Ablator in an Arc-Jet Facility

To study the surface catalysis of the ablating materials, the efficiency of catalytic recombination of atomic oxygen is evaluated for graphite and carbon-carbon composite experimentally. In the experiment, the catalytic efficiency is determined by measuring the spatial variation of atomic oxygen concentration by actinometry. By using the computational tool with the catalytic efficiency value obtained in this study, the thermal response of ablative test piece under arc-jet flow condition is analyzed for one operating condition. Calculated surface temperature is in between the results for the cases of the noncatalytic and fully catalytic conditions, and well reproduce the measured one. It is suggested from the study that even the small catalytic efficiency of materials increases considerable amount of heat flux resulting in the increase in surface temperature.
Synthesis of Zeolite/Aluminum Oxide Hydrate from Coal Fly Ash: A New Type of Adsorbent for Simultaneous Removal of Cationic and Anionic Pollutants

Since the first successful synthesis of zeolite from coal fly ash (ZFA) in 1985, the preparation and application of ZFA has been intensively investigated to recycle the solid waste. However, problems arising from the waste alkaline solution have rarely been addressed to date. This study initiated a novel method to synthesize ZFA/Al2O3 hybrid material by introducing a reaction step involving the neutralization of the waste alkaline solution with soluble Al salts into the traditional ZFA synthesis route. When compared with ZFA, ZFA/Al2O3 was found to have a significantly higher CEC. The increases of the BET surface area and phosphate-immobilization capacity were even more dramatic, with the former increasing by 2–4 times and the latter increasing by 2–3 times. The hybrid material had a significantly lower alkalinity than ZFA. The results also showed that the effluent from the production of the hybrid material could be much more environmentally friendly.
Leveraging Northern European population history: novel low-frequency variants for polycystic ovary syndrome

Background: Polycystic ovary syndrome (PCOS) is a common, complex disorder, which should be recognized as a prominent health concern also outside the context of fertility. Although PCOS affects up to 18% of women worldwide, its etiology remains poorly understood. It is likely that a combination of genetic and environmental factors contributes to the risk of PCOS development. Whilst previous genome-wide association studies have mapped several loci associated with PCOS, analysis of populations with unique population history and genetic makeup has the potential to uncover new low frequency variants with larger effects. In this study, we leverage genetic information of two neighboring and well-characterized populations in Europe - Finnish and Estonian - to provide a basis for a new understanding of the genetic determinants of PCOS. Methods and Findings: We conducted a three-stage case-control genome-wide association study (GWAS). In the discovery phase, we performed a GWAS comprising of a total of 797 cases and 140,558 controls from the FinnGen study. For validation, we used an independent dataset from the Estonian Biobank, including 2,812 cases and 89,230 controls. Finally, we conducted a joint meta-analysis of 3,609 cases and 229,788 controls from both cohorts. In total, we identified three novel genome-wide significant variants associating with PCOS. Two of these novel variants, rs145598156 (p=3.6 x 10-8, OR=3.01 [2.02-4.50] MAF=0.005) and rs182075939 (p=1.9 x 10-16, OR= 1.69 [1.49-1.91], MAF=0.04), were found to be enriched in the Finnish and Estonian populations and are tightly linked to a deletion c.1100delC (r2= 0.95) and a missense I157T (r2=0.83) in CHEK2. The third novel association is a common variant near MYO10 (rs9312937, p= 1.7 x 10-8, OR=1.16 (1.10-1.23), MAF=0.44). We also replicated four previous reported associations near the genes ERBB4, DENND1A, FSHB and ZBTB16. Conclusions: We identified three novel variants for PCOS in a Finnish-Estonian GWAS. Using isolated populations to perform genetic association studies provides a useful resource to identify rare variants contributing to the genetic landscape of complex diseases such as PCOS.
CaC2 Production from Pulverized Coke and CaO at Low Temperatures—Reaction Mechanisms

CaC2 production with pulverized feeds was proven viable at temperatures about 400 °C lower than that required by the current electric arc technology (2100–2200 °C), which led to development of an autothermal process. For the purpose of reactor design, the reaction mechanism of coke (C) with CaO at temperatures up to 1750 °C is studied in a thermogravimetric analyzer (TGA) coupled with a mass spectrometer (MS). Results indicate that the reaction of C with CaO generally proceeds in three stages, starting at 1460 °C for CaC2 formation, followed by reaction of CaC2 with CaO and by decomposition of CaC2. The second stage is observable only at the complete consumption of C while the third is controlled by surface evaporation of Ca. Reaction behavior at the surface of coke and CaO particles is proposed, including the three-stage reactions and the role of CaC2–CaO eutectics, that promotes CaO diffusion and CaC2 production.
Beyond the Wealth of Nations: The Effect of Renewable Energy Policy in the Netherlands on Welfare in a Broad Sense

To assess the effect of renewable energy policy on welfare in the Netherlands, this thesis is composed as a diptych. First, the Monitor on Well-being, a unique instrument available in the Dutch setting, is reviewed. Strong associations between economic progress and well-being are inferred whereas inverse relationships with subjective evaluations and environmental quality become apparent. This follows from correlation coefficients, cluster analysis and principal component analysis. Second, a renewable energy subsidy scheme is evaluated and its effect is linked to welfare in a broad sense where government policy appears to have positively affected renewable energy production and induced economic growth, abated greenhouse gas emissions, contributed to a rise in employment and a fall in labor costs. This thesis presents an innovative and coherent assessment of welfare effects of government policy and contributes to the academic literature on the crossroads of the Beyond GDP debate and renewable energy policy.
Dynamic impact model of plastic deformation between micro-particles and flat surfaces without adhesion

ABSTRACT This article considers the normal elastic–plastic impact of micro-particles against a flat surface without adhesion, and a dynamic model of plastic deformation was developed to describe the rebound behavior of impacting particles. Analytical expression for restitution coefficient was obtained and it was validated by the experimental data in the literature. The effects of material properties and impact velocities on the rebound behavior were also discussed. The relationship of normal force, particle velocity, plastic deformation, and contact duration was derived. The results show that the evolution of the normal force for the elastic–plastic impact is asymmetric, and the contact time for the elastic–plastic impact is obviously longer than the equivalent perfectly elastic impact for a given impact velocity. It is also found that the evolutions of contact time and loading time varying with impact velocities are in good agreement with the experimental observations. Copyright © 2016 American Association for Aerosol Research
The Role of Nanoparticle Rigidity on the Diffusion of Linear Polystyrene in a Polymer Nanocomposite

The impact of the inclusion of a nanoparticle in a polymer matrix on the dynamics of the polymer chains is an area of recent interest. In this article, we describe the role of nanoparticle rigidity or softness on the impact of the presence of that nanoparticle on the diffusive behavior of linear polymer chains. The neutron reflectivity results clearly show that the inclusion of ∼10 nm soft nanoparticles in a polymer matrix (Rg ∼ 20 nm) increases the diffusion coefficient of the linear polymer chain. Surprisingly, thermal analysis shows that these nanocomposites exhibit an increase in their glass transition temperature, which is incommensurate with an increase in free volume. Therefore, it appears that this effect is more complex than a simple plasticizing effect. Results from small-angle neutron scattering of the nanoparticles in solution show a structure that consists of a gel like core with a corona of free chain ends and loops. Therefore, the increase in linear polymer diffusion may be related to an in.
Micromechanical mass correlation spectroscopy for the characterization of nanoparticles and biomolecular complexes in fluid.

Despite the wide range of techniques for the analysis of sub-micrometer objects, label- free characterization of nanoparticles in solution still remains a challenge. Microme- chanical resonators with embedded fluidic channels have recently emerged as an en- abling new technology for the mass characterization of suspended particles. However, technological limitations have prevented their application to particles and biomolecular complexes less than ∼1 attogram (0.6 MDa) in mass. In this thesis, correlation analysis of the time-domain mass signal is introduced as a novel method to extend the application of microfluidic resonators to samples in sub-MDa mass range. This method, called mass correlation spectroscopy (MCS), al- lows the detection of suspended particles even when their signatures in the time-trace cannot be individually recognized. The analysis is formally derived and the limits of detection for resonators of different dimensions are discussed. It is shown that the resolution of the analysis is not limited by the measurement noise, and the signal-to-noise ratio can be improved by increasing particle concentration and acquisition time. Measurements on validated samples prove that resolution enhancement of over five orders of magnitude can be obtained in usual experimental conditions. After derivation of an approximate model for the transport of particles in the embed- ded channel, particle size is inferred from the shape of the correlation curve, enabling the microfluidic resonators to detect mass, size and density of particles in solution in a single experiment. Limitations on the detection of samples composed of a heteroge- neous population of particles are discussed. Proof-of-principle application of the MCS method for the mass characterization of samples of biological interest is presented. The time course of amyloid formation is monitored from the early state of amorphous aggregates to mature fibrils by detecting the increase in average mass of the complexes in solution. As another application, the quantification of surface coatings of nanoparticles is discussed; the detection method is validated by measuring the adsorption of a protein monolayer on the surface of 400 nm polystyrene beads. Finally, proof-of-concept measurements of ribosomes are presented, proving that correlation analysis might find wide application in the characterization of biomolecular complexes in solution.
Preparation and Self-Assembly of Supramolecular Coil–Rod–Coil Triblock Copolymer PPO–dsDNA–PPO

Utilizing precise recognition of DNA and thermal responsiveness of poly(propylene oxide), we prepared a supramolecular coil–rod–coil triblock copolymer, PPO–dsDNA–PPO, containing a rigid and charged double-stranded DNA segment in the middle and two thermal responsive PPO segments at the ends. The self-assembly process and structures of final assemblies of this copolymer in aqueous phase were studied by DLS, TEM, and cryo-TEM, which show that spherical assemblies with broad range of sizes were formed under different temperatures or triblock copolymer concentrations. Based on the experimental results, the mechanism of the self-assembly of spherical assemblies was further explained by molecular dynamic simulations.