Miracle-dz/UniFAR-FTUs huggingface dataset:
Enhanced Activity and Stability of Lysozyme by Immobilization in the Matching Nanochannels of Mesoporous Silica Nanoparticles

It is highly desirable to study the kinetics and spectroscopy of enzymes in a crowded and controllable microenvironment. In this work, we employ mesoporous silica of matching pore sizes to confine lysozyme in order to mimic enzyme in a crowded environment. The stability and activity of lysozyme immobilized in mesoporous silica nanoparticle (MSN) of various pore sizes were studied and correlated to spectroscopic data of the immobilized enzyme. By site-selective surface functionalization, we were able to avoid protein adsorbing on the external surfaces of MSNs and study specifically the protein immobilized in the nanochannels. Solution spectroscopic methods, CD and fluorescence, were used to study the secondary and tertiary structures of the immobilized enzyme because MSNs could be suspended very well in solution. To study the catalytic activity of lysozyme, we employed 4-methylumbelliferyl β-d-N,N′,N″-triacetylchitotrioside as a substrate that was hydrolyzed and detected by fluorescence spectroscopy. 8-Ani.
Proton-Conducting Network in Lanthanum Orthophosphate

The proton-conducting network in lanthanum orthophosphate, LaPO4, has been theoretically clarified from first principles in the present study. It consists of as many as 20 kinds of migration paths with potential barriers below 1 eV, which are classified into three groups, i.e., rotations and intra- and intertetrahedral hoppings. As the results of the kinetic Monte Carlo simulations using the network of the migration paths, the calculated proton diffusion coefficients have anisotropy reflecting the monoclinic crystal structure, particularly large anisotropy in the ca-plane. It results from the dominant proton migration in the directions of [011], [011], [111], and [111], whose potential barriers are ∼0.7 eV. The calculated activation energies of the diffusion coefficients in the fastest, the slowest, and the b-axis (unique axis) directions are 0.68, 0.76, and 0.70 eV (= 66, 73, and 68 kJ/mol), respectively, in the temperature range from 500 to 1500 K. These values are lower than the experimentally report.
A Survey of Smart Data Pricing: Past Proposals, Current Plans, and Future Trends

Traditionally, network operators have used simple flat-rate broadband data plans for both wired and wireless network access. But today, with the popularity of mobile devices and exponential growth of apps, videos, and clouds, service providers are gradually moving towards more sophisticated pricing schemes. This decade will therefore likely witness a major change in the ways in which network resources are managed, and the role of economics in allocating these resources. This survey reviews some of the well-known past broadband pricing proposals (both static and dynamic), including their current realizations in various consumer data plans around the world, and discusses several research problems and open questions. By exploring the benefits and challenges of pricing data, this paper attempts to facilitate both the industrial and the academic communities' efforts in understanding the existing literature, recognizing new trends, and shaping an appropriate and timely research agenda.
Determinants of the Quality of Life in the Communes of the Poznań Agglomeration: A Quantitative Approach

Abstract Since the 1990s, large urban agglomerations in the countries of Central and Eastern Europe have shown highly dynamic functional and spatial changes resulting from the transformation of their political systems. The aim of this study is to present differences in social, economic and environmental living conditions among the communes of a single agglomeration. This, in turn, allows a discussion, in the first place, of local factors, assuming that national and regional conditions in a given area are uniform. The study focused on the agglomeration of Poznań, which consists of the city of Poznań and 17 surrounding communes (Polish: gmina) forming the district, or ‘poviat’ (Polish: powiat) of Poznań. The analysis of variations in living conditions uses a set of nine indicators reflecting the local level of development in social, economic and environmental terms. The results lead to the conclusion that the development of urbanisation processes in suburban areas over the past 20 years has had a significant share in improving the living conditions of their inhabitants. In some communes they are, in fact, better than in the central city of Poznań
pH-Sensitive nanogates based on poly(L-histidine) for controlled drug release from mesoporous silica nanoparticles

The design and synthesis of novel poly(L-histidine)-grafted mesoporous silica nanoparticles (MSNs) by a surface-initiated ring-opening polymerization process (ROP) is reported. Using (3-aminopropyl)triethoxysilane (APTES) to introduce primary amino groups onto the MSN outer surface that work as ROP initiators, the nanoparticles were decorated with a uniform pH-sensitive poly(L-histidine) (PHis) shell. The method applied for the MSN functionalization, guaranteed that PHis chains were not grafted inside the MSNs' nanochannels. Successful grafting of the PHis chains was confirmed by FT-IR spectroscopy, TEM and TGA, while the controlled character of the polymerization was monitored by SEC analysis. Dynamic light scattering (DLS) and zeta potential analysis were used to reveal the pH-responsive nature of the polypeptide-gated MSNs. The role of the grafted PHis chains as pH-sensitive nanogates for the MSN pores was verified by drug loading and release studies, using the model anticancer drug doxorubicin (DOX). DOX was efficiently loaded within the nanochannels of the hybrid MSN@PHis nanostructures (approximately 90%), and was released in a relatively controlled pH-triggered manner. Overall, the described materials are promising candidates as nanocarriers for potential drug delivery applications.
Experimental Studies of Solubility of Elemental Sulfur in Methane at 363.15 K for Pressure Ranging from (4 to 25) MPa

In recent years, many problems of elemental sulfur deposits in natural gas transmission line systems have been noted. These problems occur very often immediately downstream of a pressure reduction facility. To prevent the apparition of solid sulfur deposits causing security and maintenance problems it is imperative to determine sulfur solubility in natural gas at pressures and temperatures corresponding to transport conditions. In a previous work (Serin et al. J. Supercrit. Fluids2010, 53, 12–16), an original experimental apparatus was designed, and experimental saturation values of carbon dioxide in sulfur were obtained. The protocol principle is schematically divided into three steps: saturation, trapping, and quantification. In this work, experimental sulfur solubility in methane was measured and compared to available studies at 363.15 K in the pressure range from (4 to 25) MPa. This paper presents these measurements and the improvements of the trapping and quantification steps that have been made to g.
Permeability of pH-sensitive membranes grafted by Fenton-type reaction: An experimental and modeling study

Membrane modification by different concentrations of acrylic acid has been described. Grafting of acrylic acid to the surface of a polypropylene membrane was obtained by a Fenton-type reaction. Membrane permeability seemed to have been dependent on the value of pH in the solution. To explain tendency, a simple theoretical model was developed. The model incorporates explicitly statistical conformations of a polyacid chain grafted onto the pore surface. The charged capillary model with a varying diameter for porous membranes was then used to evaluate the permeability of the membrane. It has been shown both theoretically and experimentally that the permeability of a grafted membrane depends on the pH of the solution.
Facile synthesis of a mesostructured TiO2–graphitized carbon (TiO2–gC) composite through the hydrothermal process and its application as the anode of lithium ion batteries

A mesostructured TiO2–graphitic carbon (TiO2–gC) composite was synthesized through a simple and scalable hydrothermal method to be employed as an anode material in Li-ion batteries. In a wide voltage range (0.0–2.5 V), the TiO2–gC composite anode possesses a high initial lithiation capacity (598 mA h g−1) at 0.1 C (1 C: 150 mA g−1), and it still retains 369 mA h g−1 after 50 cycles at 0.5 C. Furthermore, under a high current density of 2 C, the TiO2–gC anode exhibits stable capacity (252 mA h g−1) retention for up to 200 cycles. This excellent electrochemical performance could be ascribed to a synergistic effect of well-developed mesoporosity with a high surface area (345.4 m2 g−1), the conductive graphitic carbon wall, and uniformly dispersed TiO2 nanoparticles, resulting in improved Li+ penetration, fast electron transport and high structural stability during cycling.
Off-Stoichiometric Nickel Cobaltite Nanoparticles: Thermal Stability, Magnetization, and Neutron Diffraction Studies

In the present investigation, we report a detailed examination of the effect of off-stoichiometry introduced in NiCo2O4 by adding excess cobalt. Thus, we compare and analyze the structural and magnetic properties of the Ni0.75Co2. 25O4 and NiCo2O4 cubic systems. A low temperature combustion method was utilized to synthesize stoichiometric (NiCo2O4) and off-stoichiometric (Ni0.75Co2.25O4) nanoparticles on a large scale. The X-ray diffraction pattern for the sample annealed at high temperature (773 K) shows the presence of a much less intense NiO phase (∼2–5%) in Ni0.75Co2. 25O4 as compared to that in the case of NiCo2O4 sample (∼15–20%). The Ni 2p and Co 2p XPS spectra reveal the coexistence of Ni2+, Ni3+, Co2+, and Co3+ species on the surface of both the NiCo2O4 and Ni0.75Co2. 25O4 samples in differing proportions. In addition to the basic magnetic characterizations using PPMS, these were also analyzed by neutron diffraction. The off-stoichiometric Ni0.75Co2. 25O4 sample shows an interesting magnetic phase co.
CORRELACIÓN ESPACIAL ENTRE MALAS HIERBAS EN UNA PRADERA Y SU RELACIÓN CON LA CONDUCTIVIDAD ELÉCTRICA APARENTE DEL SUELO (CE A )

The objective of this study was to evaluate the ecology and, linear and spatial correlation between weeds in and soil apparent electrical conductivity (ECa, mS m-1) in a grassland. Measurements were done in 23/06/2008 (ECa) and 24/06/2008 (weeds). Data were analyzed using classical statistical and geostatistical tools. Most data presented logarithmic frequency distribution, using the residual kriging being necessary. Low values of correlation measures ECa measurements with weeds in the study area were found, being influenced by the topography of the area. The spatial variability maps have showed relationship between weeds and values of ECa (ECa-V and ECa-H), mainly regarding the number of weed species, as there are an increasing number of species with declining ECa values. The maps of spatial variability for weeds demonstrate the dominance of species and endemism of other species.
Uji Aktivitas Senyawa Antioksidan dari Rumput Laut Halymenia harveyana dan Eucheuma cottonii

Penelitian uji aktivitas senyawa antioksidan dari rumput laut Halymenia harveyanadan Eucheuma cottoniitelah dilakukan. Aktivitas antioksidan dan uji toksisitasnya diamati terhadap ekstrak kasar, fraksi n-heksana, dan fraksi metanol dari rumput laut segar dan kering, serta identifikasi senyawa aktif menggunakan GC-MS. Hasil penelitian menunjukkan bahwa aktivitas antioksidan ekstrak rumput laut segar lebih tinggi dari pada ekstrak rumput laut kering. Ekstrak fraksi metanol dari Halymenia harveyanasegar memiliki aktivitas antioksidan yang paling poten. Pada kedua jenis rumput laut tersebut, toksisitas ekstrak dari sampel kering lebih tinggi dibandingk an dengan ekstrak dari rumput laut segarnya. Ekstrak Halymenia harveyana mengandung senyawa-senyawa antioksidan mirip BHT (butil hidroksi toluen), ester dan hidrokarbon aromatis, demikian pula ekstrak Eucheuma cottoniibanyak mengandung antioksidan tetapi mempunyai toksisitas yang tinggi terhadap Artemia salina.
Synthesis, structure, transformation studies and catalytic properties of open-framework cadmium thiosulfate compounds.

Five new thiosulfate based inorganic-organic hybrid open-framework compounds have been synthesized employing mild reaction conditions. Of the five compounds, [Na(2)(H(2)O)(8)][Cd(C(10)H(8)N(2))(S(2)O(3))(2)]. 2H(2)O, I and [Cd(2)(C(10)H(8)N(2))(2)(HS(2)O(3))(2)(S(2)O(3))(2)][(C(10)H(9)N(2))(2)(C(10)H(8)N(2))(2)]. 8H(2)O, II have one-dimensional (1D) structures and [Cd(C(10)H(8)N(2))(H(2)O)(2)(S(2)O(3))]. 2H(2)O, III, [Cd(2)(C(10)H(8)N(2))(3)(S(2)O(3))(2)], IV and [Cd(2)(C(10)H(8)N(2))(2.5)(S(2)O(3))(2)], V have three-dimensional (3D) structures. The 1D structures are somewhat related, formed by the bonding between tetrahedral Cd centers (CdN(2)S(2)) and 4,4'-bipyridine (bpy) units. The inter-chain spaces are occupied by the hanging thiosulfate units in both the cases along with Na(H(2)O)(6) chains in I and free bpy units in II. The three 3D structures have one-dimensional cadmium thiosulfate chains linked by bpy units. Interpenetration has been observed in all the 3D structures. The 3D structures appear to be related and can be derived from fgs net. Transformation studies on the 1D compound, [Na(2)(H(2)O)(8)][Cd(C(10)H(8)N(2))(S(2)O(3))(2)]. 2H(2)O, I, indicated a facile formation of [Cd(C(10)H(8)N(2))(H(2)O)(2)(S(2)O(3))]. 2H(2)O, III. Prolonged heating of I gave rise to a 3D cadmium sulfate phase, [Cd(2)(C(10)H(8)N(2))(2)(H(2)O)(3)(SO(4))(2)]. 2H(2)O, VI. Compound VI has one-dimensional cadmium sulfate chains formed by six-membered rings connected by bpy units to form a 3D structure, which appears to resemble the topological arrangement of III. Transformation studies of III indicates the formation of IV and V, and at a higher temperature a new 3D cadmium sulfate, [Cd(C(10)H(8)N(2))(SO(4))], VII. Compound VII has a 4 x 4 grid cadmium sulfate layers pillared by bpy units. All the compounds were characterized by PXRD, TGA, IR and UV-visible studies. Preliminary studies on the possible use of the 3D compounds (III-VII) in heterogeneous cyanosilylation of imines appear to be promising.
Kinetics of partial dehydroxylation in dioctahedral 2:1 layer clay minerals

Abstract A multi-cycle heating and cooling thermogravimetric (TG) method was used to study the kinetic behavior of partially dehydroxylated illite, aluminoceladonite, and dioctahedral smectite samples. The method consists of consecutive heating cycles separated by intervals of cooling to room temperature, with the maximum cycle temperatures (MCTs) set incrementally higher in each consecutive cycle. In the studied samples, dehydroxylation of each portion of the initial OH groups follows the kinetics of a homogeneous zero-order reaction in each heating cycle. The activation energies (Ea) were calculated in terms of this model for separate heating cycles of each sample with regression coefficients R2 ≥ 0.999. A zero-order reaction determined at each heating cycle indicates that at each stage of partial dehydroxylation, there is no formation of an intermediate phase and the reaction is probably the direct transformation of the original layers into completely dehydroxylated layers. The Wyoming montmorillonite and illite consisting of cis-vacant (cv) layers had the highest Ea values (53-55 kcal/mol). In the samples consisting of trans-vacant (tv) layers and having almost the same octahedral cation composition the maximum Ea values varied from 45 to 30 kcal/mol and the Ea of each sample in this group are similar over a wide range of the DT. For the samples consisting of a mixture of cv and tv illite structures, a bimodal distribution of the Ea values exists with increasing MCT and DT. The maximum Ea values for dehydroxylation of the tv and cv illite structures are different. The activation energies from the tv aluminoceladonite and Otay tv montmorillonite samples have similar maximum Ea values (39.4 to 41.8 kcal/mol), but the variation in Ea with DT has a skewed bell-like distribution that is probably related to a heterogeneous octahedral cation composition of the 2:1 layers. The Ea values calculated for the mineral structures in this study are compared with those published and the main factors controlling the Ea variation at different stages of the partial dehydroxylation are discussed.
Effect of Rb and Ta Doping on the Ionic Conductivity and Stability of the Garnet Li7+2x–y(La3–xRbx)(Zr2–yTay)O12 (0 ≤ x ≤ 0.375, 0 ≤ y ≤ 1) Superionic Conductor: A First Principles Investigation

In this work, we investigated the effect of Rb and Ta doping on the ionic conductivity and stability of the garnet Li7+2x–y(La3–xRbx)(Zr2–yTay)O12 (0 ≤ x ≤ 0.375, 0 ≤ y ≤ 1) superionic conductor using first principles calculations. Our results indicate that doping does not greatly alter the topology of the migration pathway, but instead acts primarily to change the lithium concentration. The structure with the lowest activation energy and highest room temperature conductivity is Li6.75La3Zr1. 75Ta0.25O12 (Ea = 19 meV, σ300K = 1 × 10–2 S cm–1). All Ta-doped structures have significantly higher ionic conductivity than the undoped cubic Li7La3Zr2O12 (c-LLZO, Ea = 24 meV, σ300K = 2 × 10–3 S cm–1). The Rb-doped structure with composition Li7.25La2. 875Rb0.125Zr2O12 has a lower activation energy than c-LLZO, but further Rb doping leads to a dramatic decrease in performance. We also examined the effect of changing the lattice parameter at fixed lithium concentration and found that a decrease in the lattice paramet.
Computational Fluid Dynamics Modeling of Industrial Flares Operated in Stand-By Mode

Computational fluid dynamics (CFD) was applied to model industrial flares under low-Btu, low-flow rate conditions (stand-by mode). The modeled tests were conducted at the John Zink R&D facility in Tulsa, OK in September 2010, using propylene/Tulsa Natural Gas/nitrogen as vent gases under open-air conditions. This work focuses on CFD modeling using the EDC (Eddy Dissipation Concept) and PDF (Probability Density Function) models to predict the destruction and removal efficiency (DRE), combustion efficiency (CE), and speciated emissions with a reduced 50-species combustion mechanism. Generally, the EDC model underpredicts DRE/CE while the PDF model overpredicts DRE/CE, when compared with measurements. The sources of discrepancies and the challenges to the flare modeling in the stand-by mode are discussed. In view of the significant differences between the measured and modeled results, further investigations involving a better domain with a refined mesh, a different turbulence model, or a combination of EDC/P.
Characterization of Winery Wastewater for Reuse in California

More than thirty percent of the United States is currently in a drought that is expected to have profound social, economic, and environmental impacts. The intensification of drought conditions in southern and western regions of the country has spurred interest in wastewater reuse in agriculture, including in wine production. Presented here is the first data set of its kind to support California growers and vintners in the reuse of treated winery wastewater (WWW). The data provide a detailed description of California WWW, with particular emphasis on salinity, to enable the benefits and risks of land application to be assessed. Monthly samples were obtained over a 20-month period from 18 wineries in Ukiah, Napa, Lodi, King City, and Paso Robles. Samples collected before and after physicochemical and biological treatment were analyzed for pH, electrical conductivity (EC), cation and anion concentrations, specific ultraviolet absorbance (SUVA254), dissolved organic carbon (DOC), and biological oxygen demand (BOD5). The pH of the WWW varied widely (from 3 to 12). Organic parameters (SUVA254, DOC, and BOD5) showed that treatment effectively decreased organic carbon to levels that would not have negative effects on plant growth or soil. Cation concentrations (Na+, K+, Ca2+, Mg2+) in WWW were not reduced by treatment. These baseline data confirm that dissolved salts pose a challenge to the reuse of WWW. However, total salinity of the WWW was moderate (mean EC of 1.0 dS/m) and usually below risk thresholds for common winegrape rootstocks and soil salinity hazards. The conditions under which WWW could be recommended as a water management option in California are described.
Fixed-Bed and Stirred-Tank Studies of Manganese Sorption by Calcite Limestone

This study addressed manganese removal from mine waters in a stirred tank as well as fixed-bed experiments. Manganese sorption on limestone is described by pseudo first-order kinetics. Equilibrium sorption was modeled by the Langmuir isotherm, and limestone showed maximum manganese uptakes ranging from 0.92 mg/g in the absence of sulfate to 1.08 mg/g in the presence of 600 mg/L of the species. Fixed-bed testing showed limestone uptakes that increased with the flow rate at low manganese concentration (1.5 mg/L) but decreased for mine water containing 15 mgMn/L. The Thomas model was fitted to breakthrough curves to determine the characteristic design parameters of the column. The maximum uptake was 46.85 mg/L-bed for a 15 mg/L manganese solution at 1 mL/min, and sulfate did not affect the manganese sorption. The solid residues obtained during the removal process were characterized, and the presence of manganese carbonate (MnCO3) on the limestone surface was confirmed by IR during the experiments with mine w.
Influence of Curvature on the Transfer Coefficients for Evaporation and Condensation of Lennard-Jones Fluid from Square-Gradient Theory and Nonequilibrium Molecular Dynamics

The influence of curvature on heat and mass transfer across interfaces is often significant in nanoscopic systems. An important example is the initial growth phase of bubbles and droplets in nucleation processes, where they have radii of only a few nanometers. Curvature can be consistently handled within the framework of nonequilibrium thermodynamics by expanding the interface transfer coefficients in the total and Gaussian curvatures. We formulate the coefficients in this expansion analytically and calculate them to second order along the vapor–liquid coexistence line of the Lennard-Jones fluid, which models argon to a good accuracy. To achieve this, square-gradient theory is combined with nonequilibrium molecular dynamics. We discuss how the coefficients depend on the temperature and the truncation value of the interaction potential. The presented coefficients can be used directly to describe heat and mass transfer across interfaces of bubbles/droplets in the Lennard-Jones fluid with cylindrical, spheri.