Miracle-dz/UniFAR-FTUs huggingface dataset:
A determination of adatom–adatom interaction energies: Application to oxygen chemisorbed on the tungsten (110) surface

A Monte Carlo simulation has been carried out to describe two‐dimensional order–disorder phenomena. The model contains (attractive) first, (repulsive) second, and (attractive) third neighbor pairwise interactions. The special case of oxygen chemisorption on a tungsten (110) surface, on which an ordered p (2×1) overlayer is formed at low surface temperatures, is considered explicitly. From the measured order–disorder transition temperatures at both quarter‐ and half‐monolayer surface coverages, (nonunique) values of the three pairwise interaction energies have been determined. These pairwise interaction energies have been used to determine the variation in the total interaction energy, the heat capacity and the entropy with surface temperature.
Optimization of electrochemical parameters for sulfate-reducing bacteria (SRB) based biocathode

This study focuses on the effect of operational and physiochemical factors on a stable sulfate reducing bacteria biocathode and their effect on the electrochemical response thereof. Two carbon-based electrode materials i.e. VITO CORE™ and Paxitech® electrodes were evaluated. The electrochemical performance was assessed by changing both organic and inorganic components of the synthetic feed, which included carbon substrates (acetic and butyric acid), ionic strength (concentration of sodium chloride) and weak electrolytes acting as buffering agents (potassium dihydrogen phosphate and ammonium chloride). The concentration of sodium chloride (0.34 M) and acetate (0.1 M) plays a crucial role in determining the performance as well as the bioelectrochemical mechanism of the sulfate reducing bacteria (SRB) biocathode. Butyrate did not significantly influence the performance of the biocathode but showed a synergistic effect when given along with acetate. The developed biocathode was also successfully tested for dark fermentation based effluent treatment application. Concentrations higher than 10% of effluent were found to be detrimental to the electrochemical performance of the biocathode. This study essentially highlights the significance of optimization studies on bioelectrochemical system (BES) at lab scale before its potential upscaling for industrial wastewater processing.
Gibbs Thermodynamics of the Renninger-Wilemski Problem

The Renninger-Wilemski problem in nucleation is analyzed. The Gibbs dividing surfaces method with external parameters is used to enrich the initial model. It is shown that both the traditional (Doyle) model and the Renninger-Wilemski model are not complete ones and, namely, the Gibbs dividing surface approach can solve this problem. It is shown that the application of the Gibbs approach also requires some model constructions. The simplified Gibbs model is proposed. It is shown that the simplified Gibbs model gives for the height of activation barrier the same numerical results as the Renninger-Wilemski model.
Investigation of phase transition of γ-alumina to α-alumina via mechanical milling method

In this research, the results obtained from studying the phase transition of γ-alumina (γ-Al2O3) to α-alumina (α-Al2O3) during intense mechanical activation in high-energy ball milling are presented. The powder samples were characterized by scanning electron microscope (SEM), X-ray diffraction (XRD), thermogravimetric and Differential thermal analyses (TG-DTA). With respect to the results achieved from above analyses, the transition of γ → α-alumina through δ- and θ-phases, can be initiated. Also, it was found that the pure γ-alumina phase showed a great stability during high-energy ball milling and there was no transformation to any other phase after a long milling time (30 h). On the other hand, γ-alumina containing a small amount of the α-alumina seed, showed a gradual phase transition from γ-alumina to α-alumina in milling. The phase transition mechanism during milling is nucleation and growth, which is promoted by the α-alumina seed.
Photoluminescence from silicon nanoparticles prepared from bulk amorphous silicon monoxide by the disproportionation reaction

We report on strong photoluminescence of Si-based materials produced in large quantities. This is achieved by the disproportionation action of commercial bulk silicon monoxide at temperatures above 850°C which results in the formation of Si nanocrystals surrounded by an amorphous silicon oxide matrix. High-resolution electron microscopy investigations reveal a broad size distribution of the silicon nanocrystals with a maximum at 4–4.5nm, for samples annealed at 900 and 950°C. X-ray diffraction and photoluminescence spectra indicate the coexistence of amorphous Si clusters in the samples, that have not fully undergone the amorphous/crystalline transition. This method could be suitable for the production in large quantities of Si-based bulk photoluminescent materials.
Synthesis and characterisation of reduced graphene oxide from graphite waste and HOPG

Abstract Water soluble graphene oxide nanoplatelets and reduced graphene oxide were prepared from highly oriented pyrolytic graphite (HOPG) and from graphite waste powder. This graphite waste has been used to reuse an industrial waste product and therefore, to reduce production cost of the graphene. A chemical oxidation method was used for the graphene oxide preparation followed by sonication. The reduced graphene oxide was obtained by a graphene oxide nanoplatelets chemical reduction. Characterisation was performed using Fourier transform infrared (FTIR), X-ray diffraction (XRD), Raman spectroscopy and atomic force microscopy (AFM).
A stable high-speed rotational transmission system based on nanotubes

A stable rotational transmission system is designed with a single-walled carbon nanotube (SWCNT)-based motor and double-walled carbon nanotubes (DWCNTs)-based bearing. The system response is investigated using molecular dynamics (MD) simulation. It is found that the rotating motor can actuate the rotation of the inner tube in bearing because of the attraction between the two adjacent coaxial ends of motor and rotor (the inner tube in bearing). To have a stable nanostructure, each carbon atom on the adjacent ends of motor and rotor is bonded with a hydrogen atom. To obtain a stable high-speed rotational transmission system, both an armchair and a zigzag model are used in MD simulation. In each model, the motor with different diameters and rotational speeds is employed to examine the rotational transmission of corresponding DWCNTs. It is demonstrated that the long range van der Waals interaction between the adjacent ends of motor and rotor leads to a stable configuration of the adjacent ends, and further leads to a stable rotation of rotor when driven by a high-speed motor. As compared with the armchair model, the rotor in the zigzag model could reach a stable rotation mode much easier.
Antimicrobial activity and chemical composition of Citrus aurantifolia (Christm.) Swingle essential oil from Italian organic crops

In this study, the essential oil of Citrus aurantifolia (Christm.) Swingle was extracted by hydrodistillation and, after chemical characterization, was evaluated for its antimicrobial activity on a representative range of ATCC and clinical strains. The chemical composition of the volatile fraction of key lime oil was determined using gas chromatography–mass spectrometry (GC–MS) and GC–flame ionization detection (GC–FID). The antimicrobial activity of the oil was evaluated on a representative range of Gram-positive bacteria, Gram-negative bacteria and yeasts, including ATCC and clinical strains, by the disc diffusion method and the broth microdilution method. The major components of lime essential oil proved to be β-pinene (12.6%), limonene (53.8%), γ-terpinene (16.5%), terpinolene (0.6%), α-terpineol (0.4%) and citral (2.5%), which are very likely responsible for the good antimicrobial activity, in particular on Gram-positive bacteria (Staphylococcus aureus, Bacillus subtilis and Staphylococcus epidermidis).
A TEMPO-substituted polyacrylamide as a new cathode material: an organic rechargeable device composed of polymer electrodes and aqueous electrolyte

Poly(2,2,6,6-tetramethylpiperidinyloxy-4-yl acrylamide) was designed and synthesized as an electrode-active polymer for an organic rechargeable device containing an aqueous electrolyte. The device demonstrated a 1.2 V output voltage, exceeded 2000 charging–discharging cycles, and had a high charging rate performance within 1 min.
In Situ Characterization of Photopolymerizable Systems Using a Thin-Film Calorimeter

A thin-film calorimeter (TFC) was used to provide quantitative characterization of photopolymerizable systems. Photopolymerization exotherms measured using the TFC are compared with real-time infrared (RTIR) spectroscopic results. The TFC successfully monitored the in-situ polymerization kinetics of thin/thick films because of its increased sensitivity/resolution over traditional calorimetric instrumentation. Reproducible polymerization exotherms of trimethylolpropane triacrylate were measured on films as thin as 163 nm. Flexibility in the sample cell construction enables the characterization of both volatile reactants (closed cell) and the effect of oxygen inhibition (open cell). Several molecular systems were evaluated. First, exotherms for the reaction of a series of volatile hexene monomers with monofunctional thiol illustrate the effect of ene location on alkene reactivity. Second, vinyl acrylate, a volatile difunctional monomer with a unique polymerization mechanism, was shown to homopolymerize sign.
Kinetics of photocatalytic decolorization of paramagenta at buffer solutions using nanotitanium dioxide under aerobic condition

The photocatalytic degradation of paramagenta (PM) using nanotitanium dioxide (99.9% anatase, 70–100 nm) as photocatalyst in aqueous buffer solutions under 400 W high pressure mercury lamp irradiation under aerobic condition is presented. Some effectual parameters such as amount of photocatalyst, irradiation time of mercury lamp and pH of buffer solution are investigated. Kinetics of phocatalytic decolorization process with optimum amount of nanotitanium dioxide at various buffer pHs under air bubbling conditions was studied. The observed rate constant (kobs), photodegradation rate (kr) and adsorption constant KA based on Langmuir–Hinshelwood model were found to have spans 1.5 × 10−3 to 9.0 × 10−3 min−1, 1.37–212.76 mg min−1 L−1 and 3.41 × 10−5 to 4.11 × 10−3, respectively at buffer pHs of 2, 5, 7, and 9. © 2012 American Institute of Chemical Engineers Environ Prog, 32: 1061–1065, 2013
THE ISOTOPIC EXCHANGE OF FLUOROBORIC ACID WITH HYDROFLUORIC ACID

The isotopic exchange rate of fluorine between fluoroboric and hydrofluoric acids was investigated. The rate of exchange R = 4.5 x 10/sup -4/ e/ sup -24//sup . 70//sup 0// /sup RT/ STABF/sup -//sub 4/! STAH/sup +/! liters mole/ sup -1/ sec/sup -1/. The exchange was found to proceed via HBF/sub 4/ = HF + BF/ sub 3/. BF/sub 3/ + H/sub 2/O = HBF/sub 3/OH followed by rapid isotopic equilibration between BF/sub 3/OH/sup -/ and HF. The mechanism of exchange was found identical with the mechanism of hydrolysis in acid medium. The nonacid hydrolysis of BF/sup -//sub 4/ proceeds by a Snl mechanism with a rate constant k = 8 x 10/sup 5/ e/sup -15//sup . 50//sup 0/R//sup T/ sec/sup -1/. (auth)
3‐Aminopyridinium 3,5‐dinitrobenzoate monohydrate

In the title compound, C5H7N2+·C7H3N2O6−·H2O, the components are connected by N—H⋯O and O—H⋯O hydrogen bonds into an infinite two-dimensional network running parallel to the (10\overline{2}) plane.
Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces

A restricted active space (RAS) wave function is introduced, which encompasses many commonly used restricted CI expansions. A highly vectorized algorithm is developed for full CI and other RAS calculations. The algorithm is based on Slater determinants expressed as products of alphastrings and betastrings and lends itself to a matrix indexing C(Iα, Iβ ) of the CI vector. The major features are: (1) The intermediate summation over determinants is replaced by two intermediate summations over strings, the number of which is only the square root of the number of determinants. (2) Intermediate summations over strings outside the RAS CI space is avoided and RAS calculations are therefore almost as efficient as full CI calculations with the same number of determinants. (3) An additional simplification is devised for MS =0 states, halving the number of operations. For a case with all single and double replacements out from 415 206 Slater determinants yielding 1 136 838 Slater determinants each CI iteration takes .
Technical Perspective for Sherman: A Write-Optimized Distributed B+Tree Index on Disaggregated Memory

Separation of compute and storage has become the defacto standard for cloud database systems. First proposed in 2007 for database systems [2], it is now widely adopted by all major cloud providers such as Amazon Redshift, Google BigQuery, and Snowflake. Separation of compute and storage adds enormous value for the customer. Users can scale storage independently of compute, which enables them to only pay for what they really uses. Consider a scenario in which data grows linearly over time, but most queries only access the last month of data, which remains relatively stable. Without the separation of compute and storage, the user would gradually be forced to significantly increase the database cluster capacity. In contrast, modern cloud database systems allow scaling the storage separately from compute; the compute cluster stays the same over time, whereas the data is stored on cheap cloud storage services, like Amazon S3.
Detection of human lung carcinoma cell using quartz crystal microbalance amplified by enlarging Au nanoparticles in vitro

A new amplification route for human lung carcinoma cell detection based on the detection of gold deposition on an Au-antibody conjugate label acting as a “seeding” catalyst is reported. Quartz crystal microbalance (QCM) was employed to measure the catalyzed deposition of gold on the piezoelectric crystals. The gold-coated quartz crystal was modified by polystyrene films, which provided a substrate for antibody immobilization by physical adsorption. Atomic force microscopy (AFM) was used to evaluate the morphologies and smoothness of the polystyrene films obtained by dip coating. The polystyrene films significantly improve the surface smoothness of the electrode. Compared to the conventional Enzymelinked Immunosorbent Assay (ELISA), the method described herein is a less time consuming procedure and gives comparable detection sensitivity of human lung carcinoma cells, ca. 100 cells mL−1. This will be of great significance in the diagnosis of this disease.
Modified CUBIC Congestion Avoidance for Multi-side Parallel Downloading over Lossy Networks

With the rapid growth of online video viewing, the quality of experience for users become a critical factor in the video streaming service to attract users and increase their adherence. Multi-side parallel downloading, which requests video segments from various low-cost data nodes simultaneously, could be a strategy to reduce the latency and improve the experience. However, the communication between such data nodes might not be as reliable as a conventional dedicated server. In such a network, the random loss events may bias the loss-based congestion control. Accordingly, this work incorporates a reevaluation mechanism into the CUBIC congestion avoidance state to correct the underestimation of the congestion window. In the experiment, we analyzed the round-trip time pattern and the transmission speed of CUBIC against our modification via network simulation with various loss rates. Our result shows that reevaluation helps to recover the congestion window and to improve the transmission speed in the extremely high-loss network. The derived insight may benefit the future improvement of loss-based congestion control. This paper presents one of the winning team's strategies in the MMSys23 Grand Challenge. The submitted code can be found on GitHub.1.
Study of adsorption of acid dye from aqueous solutions using bentonite

The removal of the dye cyanine acid blue (CAB) with bentonite clay was studied. The effect of various experimental parameters was investigated using a batch adsorption technique. Saturated sodium chloride treatment results in an increase in adsorption capacity of bentonite. A pH value of 2 is favorable for the adsorption of CAB. The maximum removal of CAB is obtained at a dosage of 2 g of bentonite. The use of Fe+3 ion (2.0 × 10−3 M) as a catalyst increased the percentage of dye removal. It was found that the Freundlich isotherm appears to fit the isotherm data better than the Langmuir isotherm. A fast adsorption rate was observed and could be well-described by a pseudo-second-order kinetics model.
Structural changes of drawn polyacrylonitrile during annealing

Fibers and solvent-cast films of polyacrylonitrile have been investigated by x-ray small-angle and wide-angle measurements and dynamic-mechanical analysis. It has been found that the structure of this polymer is better described by a two-phase model consisting of more and less ordered regions. By the aid of x-ray methods, transition temperatures have been observed; there are indications that the molecules within the ordered regions are responsible for motion mechanisms. By annealing, the colloidal structure and thereby the mechanical behavior is influenced.
SEPE Dataset: 8K Video Sequences and Images for Analysis and Development

This paper provides an overview of our open (Software Engineering Practice and Education) SEPE 8K dataset which is made of 40 different 8K (8192 x 4320) video sequences and 40 variant 8K (8192 x 5464) images. The video sequences were captured at a framerate of 29.97 frames per second (FPS) and had been encoded into videos using AVC/H.264, HEVC/H.265, and AV1 codecs at resolutions from 8K to 480p. The images, video sequences, encoded videos, and various other statistics related to the media that make the dataset are stored online, published, and maintained on the repo on GitHub for non-commercial use. In this paper, the dataset components are described and analyzed using various methods. The proposed dataset is - as far as we know - the first to publish true 8K natural sequences; thus, it is important for the next level of applications dealing with multimedia such as video quality assessment, super-resolution, video coding, video compression, and many more. GitHub: https://github.com/talshoura/SEPE-8K-Dataset
Two-dimensional small-angle X-ray scattering of self-assembled nanocomposite films with oriented arrays of spheres: determination of lattice type, preferred orientation, deformation and imperfection

Mesostructured oxide films were prepared by dip-coating from colloidal solutions on ultrathin Si wafers and solidified by heating at various temperatures. Two-dimensional small-angle X-ray scattering measurements were carried out in transmission under selected tilt angles and evaluated by comparison with analytical expressions. The films are composed of oriented mesophases, the structures of which are defined in terms of lattice type, preferred orientation, deformation and imperfection, notably stacking faults.
Exploring the ab initio/classical free energy perturbation method: The hydration free energy of water

The ab initio/classical free energy perturbation (ABC-FEP) method proposed previously by Wood et al. [J. Chem. Phys. 110, 1329 (1999)] uses classical simulations to calculate solvation free energies within an empirical potential model, then applies free energy perturbation theory to determine the effect of changing the empirical solute–solvent interactions to corresponding interactions calculated from ab initio methods. This approach allows accurate calculation of solvation free energies using an atomistic description of the solvent and solute, with interactions calculated from first principles. Results can be obtained at a feasible computational cost without making use of approximations such as a continuum solvent or an empirical cavity formation energy. As such, the method can be used far from ambient conditions, where the empirical parameters needed for approximate theories of solvation may not be available. The sources of error in the ABC-FEP method are the approximations in the ab initio method, the .
Electrochemical performance of nitrogen and oxygen radio-frequency plasma induced functional groups on tri-layered reduced graphene oxide

Tri-layered reduced graphene oxide with better graphitization was synthesized and functioned using radio frequency N2 and O2 plasma. The layer numbers of reduced graphene oxide were determined by atomic force microscopy (AFM) and x-ray diffraction (XRD). The effect of plasma treatment on crystal structure, surface morphology and chemical composition were studied from XRD, transmission electron microscopy (TEM), x-ray photoelectron spectroscopy (XPS), Fourier transforms infrared spectroscopy (FTIR) and Raman spectroscopy. The chemical species present in N2/O2 plasma during functionalization of tri-layered reduced graphene oxide was analyzed by optical emission spectroscopy. Tri-layered reduced graphene oxide and functioned tri-layered reduced graphene oxide exhibits higher electrochemical performance towards ferrocyanide redox reaction than glassy carbon and platinum electrode with much decrease in overpotential. This indicates that tri-layered reduced graphene oxide and N2/O2 functionalized tri-layered reduced graphene oxide are promising working electrodes in the application of electrochemical based biosensor.
Precursor Adsorption on Copper Surfaces as the First Step during the Deposition of Copper: A Density Functional Study with van der Waals Correction

Copper dimethylamino-2-propoxide [Cu(dmap)2] is used as a precursor for low-temperature atomic layer deposition (ALD) of copper thin films. Chemisorption of the precursor is the necessary first step of ALD, but it is not known in this case whether there is selectivity for adsorption sites, defects, or islands on the substrate. Therefore, we study the adsorption of the Cu(dmap)2 molecule on the different sites on flat and rough Cu surfaces using PBE, PBE-D3, optB88-vdW, and vdW-DF2 methods. We found the relative order of adsorption energies for Cu(dmap)2 on Cu surfaces is Eads (PBE-D3) > Eads (optB88-vdW) > Eads (vdW-DF2) > Eads (PBE). The PBE and vdW-DF2 methods predict one chemisorption structure, while optB88-vdW predicts three chemisorption structures for Cu(dmap)2 adsorption among four possible adsorption configurations, whereas PBE-D3 predicts a chemisorbed structure for all the adsorption sites on Cu(111). All the methods with and without van der Waals corrections yield a chemisorbed molecule on the.