Miracle-dz/UniFAR-FTUs huggingface dataset:
Synthesis and characterization of novel fluoride and oxide cathodes for rechargeable batteries

Developing new cathode materials is key to improving the energy density of rechargeable batteries and enabling new applications of energy storage. In this thesis, two families of materials were explored as candidate cathode materials: the dirutile and rutile polymorphs of LiMnF4, and layered lithium-excess LixNi2−4x/3Sbx/3O2. Dirutile LiMnF4 was identified from high-throughput computation as a promising conversion cathode. The dirutile polymorph was synthesized through a new lowtemperature route, and the rutile polymorph was discovered upon mechanical milling. With simple synthesis and electrode preparation methods, both dirutile and rutile polymorphs of LiMnF4 showed electrochemical activity. Electron diffraction confirmed both polymorphs to convert upon lithiation along different reaction paths. As with other fluorides, specific capacity was strongly linked with processing conditions. The layered lithium-excess LixNi2−4x/3Sbx/3O2 compounds were designed from recent understanding of diffusion channels in lithium-excess materials. Increasing lithium content was found to improve both discharge capacity and capacity retention. Structural studies revealed a complex nanostructure pattern of Li-Sb and Ni-Sb ordering where the interface between these domains formed the correct local configuration for good lithium mobility. The < 1nm Li-Sb stripe domains enable percolation of the low barrier lithium diffusion channels at lower lithium excess levels. The redox mechanisms of the lithium-excess LixNi2−4x/3Sbx/3O2 materials were then studied as a function of lithium content and rate. Li1.15Ni0. 47Sb0.38O2 surprisingly exhibited higher discharge capacities at faster rates, and traversed distinct voltage curves at different rates. Characterization of redox processes confirmed nickel redox and oxygen loss, with oxygen redox proposed to account for the balance of the capacity. Finally, irreversible nickel migration is suggested as an explanation for the rate-dependent voltage curve features. Thesis Supervisor: Gerbrand Ceder Title: R. P. Simmons Professor of Materials Science and Engineering
Motivating Factors for Faculty to Use Web Applications in Education.

The social nature of Web applications have the potential to empower education. These applications provide a learning environment in which students can construct their learning, collaborate with others, generate ideas, edit and distribute their material, and more. The better way to seed Web applications into the learning environment and to make them effective educational tools is to implement them in the pre-service teachers programs. This research aimed to investigate the influence of knowledge and experience of Web applications, perceived ease-of use, perceived usefulness, perceived pedagogical support, perceived risk, and colleagues’ influence on the faculty’s decision to adopt Web applications in their teaching within the pre-service teacher programs. Two hundred forty-nine faculty participated in this study by filling an online questionnaire that was self-designed and was distributed to a random proportional stratified sample of the faculty who teach at the colleges of education in American universities. The findings reflect that the faculty currently teaching in these programs are knowledgeable of and have experience in using Web applications and even intend to implement them more in their teaching in the future. The findings showed that faculty knowledge and experience of Web applications and faculty perception of the usefulness of such applications were significant predictors of faculty intention to use Web applications in teaching. This, in turn, is a strong predictor of their actual use. Implementation of the study was provided, along with recommendations for further research.
A new over-penalized weak galerkin finite element method. Part Ⅱ: Elliptic interface problems

We introduce an over-penalized weak Galerkin method for elliptic interface problems with non-homogeneous boundary conditions and discontinuous coefficients, where the method combines a weak Galerkin stabilizer with interior penalty terms. This method employs double-valued functions on interior edges of elements instead of single-valued ones and elements \begin{document}$ (\mathbb{P}_{k}, \mathbb{P}_{k}, [\mathbb{P}_{k-1}]^{2}) $\end{document} . As an advantage of the method, elliptic interface problems with low regularity are approximated well. The over-penalized weak Galerkin method is based on weak functions whose edge part is double-valued on each interior edge sharing by two neighboring elements. Jumps between the edge parts are naturally used to define penalty terms. The over-penalized weak Galerkin method allows to use arbitrary meshes, even for low regularity solutions. These features make the new method more flexible and efficient for solving interface equations. Furthermore, a priori error estimates in energy and \begin{document}$ L^{2} $\end{document} norms are derived rigorously, and numerical results confirm the effectiveness of the method.
Applications of Modern Pyrolysis Gas Chromatography for the Study of Degradation and Aging in Complex Silicone Elastomers

Silicone based materials (polymers, polymeric network elastomers, composites and hybrid materials) are a ubiquitous class of synthetic polymeric system – encountered commonly in the research, industrial and commercial areas [1]. Silicones find use in diverse areas, ranging from industrial power distribution [1], as biomedical implants [2], in the advanced electronics sector [3, 4] and the aerospace industry [5]. No one material can be considered a representative ‘silicone’ as the definition ranges from low viscosity liquids through compliant elastomers and gums, to intractable high modulus solids. In general however, silicones can be considered to be polymeric materials based upon an [(R2Si)-O] repeating unit and they are most often structurally complex, multi-component systems which incorporate both chemically and physically diverse structural architectures. (See Figure 1)
Structural origin of specific eigenvalues in chemical graphs of planar molecules

Within the framework of a functional group-like approach, the structural origin of eigenvalues ± 2, ± 1, ± √ 3, ± √ 2, and 0 are detailed. Methods for recognizing their occurrence in molecular graphs without evaluating the complete eigenspectrum are given. A graph theoretical method for evaluating the corresponding eigenvectors for these eigenvalues is elaborated. Collections of subspectral structures are tabulated. Construction of whole series of structurally related molecular graphs having the same eigenvalue can be frequently be accomplished once a given eigenvector pattern is recognized.
Sensitivity of CO2 Simulation in a GCM to the Convective Transport Algorithms

Convection plays an important role in the transport of heat, moisture and trace gases. In this study, we simulated CO2 concentrations with an atmospheric general circulation model (GCM). Three different convective transport algorithms were used. One is a modified Arakawa-Shubert scheme that was native to the GCM; two others used in two off-line chemical transport models (CTMs) were added to the GCM here for comparison purposes. Advanced CO2 surfaced fluxes were used for the simulations. The results were compared to a large quantity of CO2 observation data. We find that the simulation results are sensitive to the convective transport algorithms. Overall, the three simulations are quite realistic and similar to each other in the remote marine regions, but are significantly different in some land regions with strong fluxes such as Amazon and Siberia during the convection seasons. Large biases against CO2 measurements are found in these regions in the control run, which uses the original GCM. The simulation with the simple diffusive algorithm is better. The difference of the two simulations is related to the very different convective transport speed.
Chemical quality parameters and anthocyanin pattern of red-fleshed Weirouge apples

Red-fleshed ‘Weirouge’ apples were investigated with respect to their chemical quality parameters including anthocyanins and colour. Anthocyanin concentrations were considerably higher than previously reported for common red-peeled apples. Due to its high malic acid content, the cultivar ‘Weirouge’ was characterised by a high colour brilliance. Among the anthocyanins, cyanidin-3-maloyl-galactoside and 5-carboxy-pyrano-cyanidin-hexoside not previously found in apples were tentatively identified by HPLC-MS 3 . Highest anthocyanin and total phenolics contents were found in the peel corresponding with the respective antioxidant capacities as determined using the FRAP and TEAC assays, respectively.
The electrochemical oxidation of hydrogen peroxide on platinum electrodes at phosphate buffer solutions : a thesis presented in partial fulfilment of the requirements for the degree of Doctor of Philosophy in Chemistry at Massey University, Palmerston North, New Zealand

The kinetics and mechanism for the electrochemical oxidation of H202 on platinum electrodes in phosphate buffers were studied. A mechanistic model for this reaction was developed that involves binding sites, on the surface of the electrode, that are thought to be based on some form of hydrous platinum oxide, initially identified as Pt(OH)z. Hydrogen peroxide adsorbs onto the binding sites to form the complex Pt(OH)2·H202. The complex then undergoes internal electron transfer to form a reduced platinum site, Pt, with the release of the products water and oxygen. The binding sites regenerate electrochemically to give rise to an amperometric signal together with the release of protons. Two side reactions were proposed, the first involved a competitive inhibition of the binding sites by oxygen to form the species Pt(OH)2·02. The second involved a non­ competitive inhibition of the complex Pt(OH)2·H202 by protons. A rate equation was derived to account for all electrode sites involved in the proposed mechanism, with kinetic parameters for electrode reactions, and was validated over a range of bulk [H202], rotation rates, potentials, temperatures, buffer concentrations and pH. The kinetic and equilibrium constants for the model were optimised using a SIMPLEX procedure. The equilibrium constants were found to be potentialand temperature­ invariant (K I = 6.38 X 10-3 m3 mOrI, K4 = 0. 128 m3 morI and Ks = 0.053 m3 mor1). The diffusion coefficient for H202 was found to be in the range 0.55 0.66 x 10-9 m 2 S-I. These values were lower than those reported in the literature. The rate constants, k2N and k�, were found to vary with potential and temperature, and pseudo-activation energies for k2 were found to range from 70 40 kJ mor1 (dependent on the potential). The model was further developed to account for the formation of the platinum binding sites (labelled as PtBS) from precursor sites, Ptps. A series of experiments employing phosphate buffers with a range of concentration and pH were performed. It was found that steady-state responses for the oxidation of H202 increased with increasing phosphate concentration. In the absence of phosphate, an alternative binding mechanism was evident.
Metabolic characteristics of taste differences under the soil and hydroponic cultures of sweet potato leaves by using non-targeted metabolomics

Sweet potato leaves are consumed as green leafy vegetables in most of the world due to their nutritional and functional values, and the taste characteristics determine their commodity value and consumer acceptance. However, the metabolic composition and formation mechanism of taste quality in its leaves are not clear. In this study, we found that sweet potato leaves under different growing patterns, soil culture and hydroponic culture, which result in different taste quality. In particular, the taste quality in leafy sweet potato was effectively improved under hydroponic culture. Meanwhile, we further profiled metabolites in leaves of sweet potatoes under different growing patterns by using GC–QToF–MS. A total of 200 metabolites were identified, covering most of the metabolic pathways in plants. A comparison of the good taste and poor taste of sweet potato leaves resulted in 71 metabolites related to taste quality formation. In addition, the leaves with poor taste had lower levels of metabolites regarding amino acids metabolism, whereas was accompanied by high levels of metabolites in carbohydrates and secondary metabolism. This study provides new insights into the improvement of taste quality in leafy sweet potato.
Synthesis and thermal conductivity of Y6UO12

Y6UO12 was synthesized by solid-state reactions of Y2O3 and U3O8. The high-density pellet of Y6UO12 was prepared by the spark plasma sintering followed by heat treatment in air for oxygen supplementation. The thermal conductivity (κ) was evaluated using the laser flash method from room temperature to 1173 K. The κ of Y6UO12 decreased with increasing temperature in the whole temperature range, indicating that the phonon contribution was predominant. The room temperature κ value of Y6UO12 was 4.90 Wm−1K−1. The magnitude relationship of κ among Y6UO12, Y6WO12, and Yb6WO12, i.e. κ of Yb6WO12 < κ of Y6UO12 < κ of Y6WO12, was discussed based on the general lattice thermal conductivity theory.
Development of a calibration and standardization procedure for LA-ICP-MS using a conventional ink-jet printer for quantification of proteins in electro- and Western-blot assays

We developed new procedures for internal standardization and calibration to be used for laser ablation inductively coupled plasma mass spectrometry (LA-ICP-MS) for elemental micro mapping imaging of biological samples like Western blot membranes and tissue sections. These procedures are based on printing of metal spiked inks onto the top of thin layer samples for simultaneous internal standardization and calibration of LA-ICP-MS. In the case of internal standardization the ink is spiked with indium as an internal standard and homogenously printed over the entire membrane (size 56 cm2) prior to LA-ICP-MS detection, a standard deviation (RSD) value of 2% was achieved. In the second approach the metal content of lanthanide tagged proteins and antibodies after biological work flows was quantified by LA-ICP-MS on nitro-cellulose membranes. In this case the inks spiked with varying metals were printed with different densities on the same nitrocellulose membranes in well-defined squares to produce matrix-matched calibration standards. For validation and calibration the ink squares were excised and the specific metal content was measured by liquid ICP-MS after solubilization of the membrane slice. For the printed calibration standard limits of detection (LOD) of <4 fmol for different metals and relative process standard deviations of 1–2% only were determined via LA-ICP-MS.
Mitochondrial and metabolic remodelling in human skin fibroblasts in response to glucose availability

Cell culture conditions highly influence cell metabolism in vitro. This is relevant for preclinical assays, for which fibroblasts are an interesting cell model, with applications in regenerative medicine, diagnostics and therapeutic development for personalized medicine, and the validation of ingredients for cosmetics. Given these cells’ short lifespan in culture, we aimed to identify the best cell culture conditions and promising markers to study mitochondrial health and stress in normal human dermal fibroblasts (NHDF). We tested the effect of reducing glucose concentration in the cell medium from high glucose (HGm) to a more physiological level [low glucose medium (LGm)], or its complete removal and replacement by galactose [medium that forces oxidative phosphorylation (OXPHOSm)], always in the presence of glutamine and pyruvate. We have demonstrated that only with OXPHOSm was it possible to observe the selective inhibition of mitochondrial adenosine triphosphate (ATP) production. This reliance on mitochondrial ATP was accompanied by changes in oxygen consumption rate and extracellular acidification rate, oxidation of citric acid cycle substrates, fatty acids, lactate, and other substrates, increased mitochondrial network extension and polarization, the increased protein content of voltage‐dependent anion channel (VDAC) and peroxisome proliferator‐activated receptor gamma coactivator 1‐alpha and changes in several key transcripts related to energy metabolism. LGm did not promote significant metabolic changes in NHDF, although mitochondrial network extension and VDAC protein content were increased compared to HGm‐cultured cells. Our results indicate that short‐term adaptation to OXPHOSm is ideal for studying mitochondrial health and stress in NHDF.
VCFCons: a versatile VCF-based consensus sequence generator for small genomes

We had developed VCFCons to address urgent need for a robust consensus sequence generator for SARS-CoV-2 viral surveillance, which presented several unique requirements, including: (a) low coverage areas should be noted with ‘N’s, (b) low frequency or suspicious variant calls need to be filtered. We have found that, while some existing tools such as bcftools can generate the desired consensus sequence, it required multiple filtering steps and additional scripting. VCFCons can generate consensus sequences based on variant calls in a VCF format with versatile filtering criteria based on coverage and estimated variant frequency. We applied VCFCons to the Labcorp SARS-CoV-2 sequencing data and showed that it generated correct consensus sequences that were successfully submitted to GISAID and NCBI. We hope the community will find value in this tool and aim to continue developing VCFCons to handle more complex viral data in the future.
Revelle revisited: Buffer factors that quantify the response of ocean chemistry to changes in DIC and alkalinity

We derive explicit expressions of the Revelle factor and several other buffer factors of interest to climate change scientists and those studying ocean acidification. These buffer factors quantify the sensitivity of CO2 and H+ concentrations ([CO2] and [H+]) and CaCO3 saturation (Ω) to changes in dissolved inorganic carbon concentration (DIC) and alkalinity (Alk). The explicit expressions of these buffer factors provide a convenient means to compare the degree of buffering of [CO2], [H+], and Ω in different regions of the oceans and at different times in the future and to gain insight into the buffering mechanisms. All six buffer factors have roughly similar values, and all reach an absolute minimum when DIC = Alk (pH ∼ 7.5). Surface maps of the buffer factors generally show stronger buffering capacity in the subtropical gyres relative to the polar regions. As the dissolution of anthropogenic CO2 increases the DIC of surface seawater over the next century, all the buffer factors will decrease, resulting in a much greater sensitivity to local variations in DIC and Alk. For example, diurnal and seasonal variations in pH and Ω caused by photosynthesis and respiration will be greatly amplified. Buffer factors provide convenient means to quantify the effect that changes in DIC and Alk have on seawater chemistry. They should also help illuminate the role that various physical and biological processes have in determining the oceanic response to an increase in atmospheric CO2.
Translational Research in Vitiligo

Vitiligo is a disease of the skin characterized by the appearance of white spots. Significant progress has been made in understanding vitiligo pathogenesis over the past 30 years, but only through perseverance, collaboration, and open-minded discussion. Early hypotheses considered roles for innervation, microvascular anomalies, oxidative stress, defects in melanocyte adhesion, autoimmunity, somatic mosaicism, and genetics. Because theories about pathogenesis drive experimental design, focus, and even therapeutic approach, it is important to consider their impact on our current understanding about vitiligo. Animal models allow researchers to perform mechanistic studies, and the development of improved patient sample collection methods provides a platform for translational studies in vitiligo that can also be applied to understand other autoimmune diseases that are more difficult to study in human samples. Here we discuss the history of vitiligo translational research, recent advances, and their implications for new treatment approaches.
Combined Ultrasound and CT-Guided Iodine-125 Seeds Implantation for Treatment of Residual Hepatocellular Carcinoma Located at Complex Sites After Transcatheter Arterial Chemoembolization

Purpose The purpose of this study was to evaluate the efficacy and safety of iodine-125 (125I) seeds implantation under ultrasound and computed tomography (CT) guidance in the treatment of residual hepatocellular carcinoma (HCC) located at complex sites after transcatheter arterial chemoembolization (TACE). Methods This retrospective study analyzed the consecutive medical records of 31 HCC patients with residual tumors located at complex sites (such as large blood vessels, gallbladder, diaphragm dome, etc.) after TACE from May 2014 to December 2018, all of whom received 125I seeds implantation therapy. Overall survival (OS), progression-free survival (PFS), recurrence, and complications were documented. Results A total of 607 seeds were implanted in 31 patients, with an average of 19.6±10.4 (range, 8–48) seeds per patient. Median OS and PFS were 33 months (95% CI: 27.1 months, 38.9 months) and 15 months (95% CI: 9.6 months, 20.4 months), respectively. Although univariate analysis showed that albumin, prothrombin time, alpha-fetoprotein level, Child-Pugh score, and lipiodol deposition in tumor were associated with OS, multivariate analysis showed that none of them was an independent prognostic factor for OS. Multivariate analysis showed that prothrombin time was an independent prognostic factor for PFS. No operation-related deaths in this study. Although pneumothorax was present in two patients and subcutaneous abscess in one patient, symptoms improved in all three patients with appropriate treatment. Common minor complications included fever, abdominal pain and leukopenia and no grade≥3 adverse events were observed. Conclusions 125I seeds implantation under the combined guidance of ultrasound and CT is safe and effective for patients with residual HCC located at complex sites after TACE. This is a promising treatment approach and deserves further discussion.
Equilibrium and kinetic studies for the adsorption of Cadmium ion on Zeolite 4A

In the present study batch removal of cadmium ion from aqueous solution using Zeolite 4A was investigated. The influence of pH, sorption time, adsorbent dosage and initial metal ion concentration had been evaluated. The adsorption parameters were determined using both Langmuir and Freundlich isotherm models. The pseudo second order kinetic model was found to correlate the experimental data well with correlation coefficient R 2 value of 0.9987. The results of the study showed that Zeolite 4A can be efficiently used for removal of cadmium ion from waste water.
The Practical Handbook of Compost Engineering

Introduction Composting Systems Thermodynamic Fundamentals Biological Fundamentals Kinetics of Heat Inactivation Feed Conditioning: Physical and Chemical Aeration Requirements Feed Conditioning: Energy Substrate Biodegradability Process Kinetics and Product Stability Process Dynamics I: Development of Simulation Models Process Dynamics II: The CFCM Stage Process Dynamics III: Building the Complete System Process Dynamics IV: Working with Bulking Agents Design of Manifold Distribution Systems Odor Management I: Quantifying and Treating Odor Management II: Atmospheric Dispersion Odor Management III: Completing the Odor Picture Appendices: Notation Nomenclature Used in Computer Models Simulation Modeling Results for Examples Equations Used for Modeling Atmospheric Dispersion Coefficients