bluuebunny/crossref_metadata_2025_split huggingface dataset:
Determination of the preferred reaction pathway of acetophenone on Si(001) using photoelectron diffraction
Authors: Lalaguna Paula L , Hedgeland Holly , Ryan Paul T P , Warschkow Oliver , Muntwiler Matthias K , Teplyakov Andrew V , Schofield Steven R , Duncan David A 
Published: February 2021

Abstract
The adsorption configurations of a technologically relevant model organic adsorbate on the silicon (001) surface were studied using energy scanned x-ray photoelectron diffraction (PhD). Previous work has established the existence of an interesting vertically-aligned (‘flagpole’) configuration, where the acetophenone attaches to Si(001) via the acetyl group carbon and oxygen atoms. Density functional theory calculations have predicted two energetically similar variants of this structure, where the phenyl ring is orientated parallel or perpendicular to the rows of silicon dimers on this reconstructed surface. However, previously published experimental measurements, including scanning tunnelling microscopy, x-ray photoelectron spectroscopy, and near-edge x-ray absorption fine structure investigations were unable to distinguish between these two configurations. Here, we apply the unique experimental capabilities of the PhD technique to this system and demonstrate that the dominant adsorption configuration has the phenyl ring parallel to the dimer rows (the end-bridge structure). This information in turn facilitates the determination of the dominant reaction pathway for acetophenone on Si(001), which has remained elusive until now. Information about subtle preferences in reaction pathways that affect the alignment and orientation of organic adsorbates such as acetophenone on technologically-relevant semiconductor surfaces such as Si(001) is critical for the fabrication of future atomically-precise atomic and molecular-scale electronic devices utilising the organic-silicon interface, and this work demonstrates the unique and complementary capabilities of PhD for providing this information.
Model reduction techniques for the computation of extended Markov parameterizations for generalized Langevin equations
Authors: Bockius N , Shea J , Jung G , Schmid F , Hanke M 
Published: February 2021

Abstract
The generalized Langevin equation is a model for the motion of coarse-grained particles where dissipative forces are represented by a memory term. The numerical realization of such a model requires the implementation of a stochastic delay-differential equation and the estimation of a corresponding memory kernel. Here we develop a new approach for computing a data-driven Markov model for the motion of the particles, given equidistant samples of their velocity autocorrelation function. Our method bypasses the determination of the underlying memory kernel by representing it via up to about twenty auxiliary variables. The algorithm is based on a sophisticated variant of the Prony method for exponential interpolation and employs the positive real lemma from model reduction theory to extract the associated Markov model. We demonstrate the potential of this approach for the test case of anomalous diffusion, where data are given analytically, and then apply our method to velocity autocorrelation data of molecular dynamics simulations of a colloid in a Lennard-Jones fluid. In both cases, the velocity autocorrelation function and the memory kernel can be reproduced very accurately. Moreover, we show that the algorithm can also handle input data with large statistical noise. We anticipate that it will be a very useful tool in future studies that involve dynamic coarse-graining of complex soft matter systems.
Dynamical properties across different coarse-grained models for ionic liquids
Authors: Rudzinski Joseph F , Kloth Sebastian , Wörner Svenja , Pal Tamisra , Kremer Kurt , Bereau Tristan , Vogel Michael 
Published: February 2021

Abstract
Room-temperature ionic liquids (RTILs) stand out among molecular liquids for their rich physicochemical characteristics, including structural and dynamic heterogeneity. The significance of electrostatic interactions in RTILs results in long characteristic length- and timescales, and has motivated the development of a number of coarse-grained (CG) simulation models. In this study, we aim to better understand the connection between certain CG parameterization strategies and the dynamical properties and transferability of the resulting models. We systematically compare five CG models: a model largely parameterized from experimental thermodynamic observables; a refinement of this model to increase its structural accuracy; and three models that reproduce a given set of structural distribution functions by construction, with varying intramolecular parameterizations and reference temperatures. All five CG models display limited structural transferability over temperature, and also result in various effective dynamical speedup factors, relative to a reference atomistic model. On the other hand, the structure-based CG models tend to result in more consistent cation–anion relative diffusion than the thermodynamic-based models, for a single thermodynamic state point. By linking short- and long-timescale dynamical behaviors, we demonstrate that the varying dynamical properties of the different CG models can be largely collapsed onto a single curve, which provides evidence for a route to constructing dynamically-consistent CG models of RTILs.
On the efficiency of CO2 conversion in corona and dielectric-barrier discharges
Authors: Babaeva N Yu , Naidis G V 
Published: February 2021

Abstract
The regimes of CO2 discharges are considered in which conversion of CO2 molecules proceeds mainly due to dissociation by electron impact. The efficiency of this process is estimated in the framework of an approximate analytical approach, using various CO2 dissociation cross sections available in the literature. It is shown that the best fit with the set of experimental data of the conversion efficiency in corona and dielectric-barrier discharges, corresponding to the range of reduced electric field values higher than 90 Td, is provided by using, as the dissociation cross section, of the cross section by Phelps, for excitation of electronic states with the energy threshold of 10.5 eV.
Improvement of device characteristics of plasma-treated indium gallium zinc oxide thin-film transistors through thermal annealing
Authors: Liu Wei-Sheng , Hsu Chih-Hao , Jiang Yu , Lai Yi-Chun , Kuo Hsing-Chun 
Published: February 2021

Abstract
In this study, an Ar/O2 plasma mixture treatment with different proportions of O2 was used to reduce the oxygen vacancy density in an amorphous indium gallium zinc oxide (a-IGZO) thin film. The objective was to enhance the field-effect carrier mobility in a thin-film transistor (TFT) with the IGZO film as the channel layer. Atomic force microscopy revealed that the roughness of the IGZO film after plasma treatment was higher than that of the untreated film; however, the surface roughness of the IGZO film decreased after the proportion of O2 was increased in the plasma. The Hall measurement results showed that the resistivity of the plasma-treated IGZO film increased with a decrease in the electron concentration in the film; in addition, the carrier mobility considerably increased. The IGZO TFT fabricated from this film exhibited a high field-effect carrier mobility of 36 cm2 V−1 s−1, a subthreshold swing (SS) of 1.25 V/decade, an I
OFF current of 4.58 × 10−11 A, and an I
ON/I
OFF current ratio of 7.55 × 105. To further improve the device performance, the plasma-treated IGZO films were subjected to thermal annealing with the annealing temperature ranging from 100 °C to 300 °C. After the annealing process, the plasma-treated IGZO TFTs demonstrated a further improvement in the device performance with a field-effect carrier mobility of 38.8 cm2 V−1 s−1, SS of 0.7 V/decade, I
OFF current of 1.04 × 10−11 A, and an I
ON/I
OFF current ratio of 9.93 × 106. In addition, a reliability test was performed to evaluate the stability of the IGZO TFT devices, which revealed that the threshold voltage maintained a high degree of stability during the long-term tests. Therefore, the plasma-treated IGZO TFTs with subsequent postgrowth annealing could be helpful for the fabrication of next-generation flat-panel displays.
Fast solution of the superconducting dynamo benchmark problem
Authors: Prigozhin Leonid , Sokolovsky Vladimir 
Published: February 2021

Abstract
A model of high-temperature superconducting dynamos, a promising type of flux pump capable of wireless injection of a large DC current into a superconducting circuit, has recently been chosen as an applied superconductivity benchmark problem and solved using ten different numerical methods (Ainslie et al 2020 Supercond. Sci. Technol.
33 105009). Using expansions in Chebyshev polynomials for approximation in space and the method of lines for integration in time we derive a simple and accurate numerical method which is much faster. The proposed numerical method was applied also to problems with transport current and a field-dependent sheet critical current density.
Thermal expansion of lanthanum and neodymium oxides from 300–1000 K from measurements of attenuation of gamma rays
Authors: Ranga Rao M , Gopi Krishna N , Chandra Lingam S 
Published: February 2021

Abstract
The present communication is a study of the linear attenuation coefficients, density and thermal expansion of oxides of lanthanum and neodymium as a function of temperature from 300–1000 K. The values of thermal expansion have been determined from linear attenuation coefficient of gamma rays and density in the range 300–1000 K. Measurements on the attenuation of gamma rays have been made with an experimental set up assembled in our laboratory using narrow beam geometry method. Radioactive gamma source 137Cs (0.662 MeV) has been used for making measurements. The results on the linear gamma ray attenuation (μ
l), density (ρ) and the coefficient of linear thermal expansion (α) of Lanthanum oxide (La2O3)and Neodymium oxide (Nd2O3) as a function of temperature have been fit to a second degree polynomial equation. The linear attenuation coefficient (μ
l) of La2O3 shows a decrease from 50.87 m−1 at 350 K to 49.96 m−1 at 1000 K. The linear attenuation coefficient (μ
l) of Nd2O3 shows a decrease from 59.04 m−1 at 350 K to 58.07 m−1 at 1000 K. The decrease in density for lanthanum and neodymium oxides from 350–1000 K is 1.79% and 1.64% respectively. The present results on the thermal expansion of La2O3 and Nd2O3 have been compared with the results obtained from x-ray diffraction method.
Ab-initio study about the electronic, optical and thermoelectric nature of α-, β-, and γ-phases of CdS semiconductor: using the accurate m-BJ approach
Authors: Salman Khan Muhammad , Gul Banat , Khan Gulzar , Benaadad Merieme , Ghlamallah Benabdellah , Ali Khattak Shaukat , Khan Tahirzeb , Zulfiqar Syed , Shah Said Karim , Adil Khan Muhammad 
Published: February 2021

Abstract
In this work the first principles-based calculations with the FP-LAPW (full potential linear augmented plane wave method) are employed to investigate structural, thermal and optoelectronic properties of the three different phases of CdS binary compound. Our electronic band structure calculations display a direct type band transition with a gap value (Γv − Γc) equal to 0.9 eV, and 1.2 eV for β and γ phases respectively. Due to inexistence of VBM (valence band maxima) and the CBM (conduction band minima) located at the same Γ-point an indirect band transition was predicted in case of α-phase. Our calculated T-DOS and P-DOS visualizes to be shifted successively towards higher values along the energy axis. The σ

s−p
bonding character in the V/B is responsible for the instigation of relatively localized states S-p, Cd-d and Cd-p states close to Fermi energy. We also computed and discussed the important optical constants like the complex dielectric constant components, electron energy loss functions, reflectivity spectra, the absorption coefficients, refractive indices, real component of optical conductivity and the extinction coefficient. The inter band contribution resulting due to the corresponding optical nature was also studied and discussed in detail for these three phases. The temperature dependent thermoelectric parameters were studied to explore the thermoelectric behaviour. The thermoelectric parameters like thermal conductivity, Seebeck coefficient, specific heat capacity, Power factor, Electrical conductivity, Susceptibility and figure of merit of the three phases are investigated for their possible thermoelectric applications. The present work could be concluded as a theoretical qualitative type calculation related to optoelectronic and thermoelectric nature of the three studied phases and their efficient device application.
Research on Virtual Landscape Design Based on VR
Authors: Yang Yin 
Published: February 2021

AbstractIn recent years, with the rapid development of China’s urban landscape construction, people’s aesthetic requirements for high-quality landscape art image are constantly improving. However, the so-called “high-quality” and “diversified” landscape construction process is aimless and unrestrained, which aggravates the confusion of landscape visual organization form, and makes the original harmonious and complete landscape form present fragmentary and heterogeneous landscape visual characteristics. In view of these problems, this paper puts forward the visualization research of VR virtual technology in landscape design under big data analysis. In this paper, according to the current situation of visualization in landscape design in China, 220 landscape design workers and landscape customer groups in China were selected as the survey objects, and the satisfaction of VR virtual technology was more than 85%, which played a role in promoting the visualization of landscape design. Through the comparative analysis of standardization, intelligence and visualization between traditional landscape design and modern landscape design, it is concluded that each index of modern landscape design is superior to traditional landscape design. Visualization research in landscape design provides technical support for VR virtual technology under data analysis.
Optimized Allocation of Tennis Teaching Resources Based on Big Data
Authors: Cheng Peng , Ming Dayang , Man Xiaoni , Dai Donghui 
Published: February 2021

Abstract
In recent years, tennis has become a popular sport in China, whether in competitive sports or in the daily fitness of ordinary people is widely welcomed. However, due to the late development of tennis in China, the corresponding tennis teaching resources are relatively scarce, and there are problems such as unbalanced allocation. In view of this situation, this paper puts forward the research on the optimal allocation of tennis teaching resources based on big data. This paper makes an in-depth investigation on the current situation of Tennis Teaching under the background of big data, and analyzes various reasons for the backward allocation of tennis teaching resources. In view of these shortcomings, in order to improve the quality of tennis teaching in China, this paper combines the core concept of tennis teaching and big data technology, puts forward measures to strengthen the optimal allocation of tennis teaching resources, and creatively constructs a new basic principle of tennis teaching based on the background of big data. This paper investigates the current situation of tennis teaching development in 30 colleges and universities in China. Through the analysis results, this paper believes that using big data technology to optimize the allocation of tennis teaching resources can effectively improve the imbalance of existing resources and low learning efficiency.
An Experimental Study on Cultivation Model of Interdisciplinary Innovative and Entrepreneurial Talents in Internet Sports Industry
Authors: Liu Feiping 
Published: February 2021

Abstract
Interdisciplinary innovative and entrepreneurial talents can meet the needs of “Internet + sports” Industry development and better serve the local digital economy. Competence-based innovation and entrepreneurship education is a practical and effective teaching model for the artisan cultivation with innovative and entrepreneurial qualities. This article aims to study the craftsmanship talent training model and implement effect of information management and information system specialty. This article analyzes the basic connotation, features, advantages and implement process of craftsmanship talent education is applied innovative and entrepreneurial talents training model. The interdisciplinary undergraduate programs, typified by information management and information systems, have their unique characteristics in promoting innovation and entrepreneurship education. This article proposes a way to build a new model of “artisan” talents training in information management and information system majors to change the traditional Teaching mode to improve teaching quality and enhance students’ ingenuity and awareness. Experimental data show that the innovative and entrepreneurial craftsman-type talent training mode are conducive to the cultivation of talents and the storage of innovative and entrepreneurial talents, and can effectively increase the rate of success, the craftsman-type talent training model and information management system have increased the talent reserve of universities by about 23%, and shortened the talent training cycle by about 15%, which has promoted the development of innovation and entrepreneurship education in China.
PEGylation of graphene oxide nanosheets modulate cancer cell motility and proliferative ability
Authors: Gospodinova Z , Kamenska T , Gencheva G , Georgieva M , Krasteva N 
Published: February 2021

AbstractRecently, graphene oxide (GO) has been increasingly investigated for its biomedical and biological applications, including cancer research. The interest is set on GO chemical modifications and their implications in the development of therapeutic approaches for various diseases. Recent data have demonstrated that PEGylation of nanoparticles (NPs) improves NPs solubility and stability in physiological solutions and alters their reactivity toward cancer cells. In this work, we have evaluated the effect of PEGylated GO nanosheets on the migratory and proliferation ability of A375 melanoma cells, used as a cancer cell model and have compared it to normal kidney MDCK cells. Both types of GOs, pristine and PEGylated, demonstrated an inhibitory effect on the cancer cells proliferation and mobility while on normal MDCK cells the effect of GO was significantly weaker at 48 hours of exposure suggesting that cancer A375 cells were more sensitive to GO and GO-PEG treatment. In general, PEGylation mitigates the inhibitory effect of GO on the growth and migratory ability of melanoma cells. Our results prove that the effects of both GOs NPs on cancer cells proliferation and mobility are dose-, NPs- and cell-type-dependent, hence providing a rationale for future design and use of graphene-based nanomaterials for cancer research.
Thermal variations of refractive and dispersive parameters of optical polymers
Authors: Kasarova S N , Sultanova N G 
Published: February 2021

Abstract
Temperature dependence of refractive and dispersive parameters of principal and some trade-marks of optical polymers has been studied. Refractive indices have been measured at several spectral lines in visible range at different temperatures between 0 and 50 °C. Thermo-optic coefficients have been determined and compared. We used the single-oscillator model of Wemple and DiDomenico to calculate oscillator energy and dispersion energy. These two quantities are related to the structure, charge distribution and chemical bonding of the material. Correlation to the dispersion properties of polymers is established. Variations of the two oscillator parameters with temperature are studied.
Investigation of polyelectrolyte multilayers deposited on corona charged composite polylactic acid / poly(ε-caprolactone) substrates
Authors: Bodurov I , Marudova M , Viraneva A , Yovcheva T , Grigorov A 
Published: February 2021

Abstract
In the present study chitosan and casein polyelectrolyte multilayers (PEMs) deposited on composite polylactic acid (PDLA) / poly(ε-caprolactone) (PEC) substrates were investigated. The substrate’s morphology was investigated using polarized light microscopy and their degree of crystallization was studied by the application of differential scanning calorimetry. The substrates obtained were charged in a corona discharge system, consisting of a corona electrode (needle), a grounded plate electrode, and a metal grid placed between them. Positive or negative 5 kV voltage was applied to the corona electrode. 1 kV voltage of the same polarity as that of the corona electrode was applied to the grid. The dependences of the normalized surface potentials on the storage times of positively and negatively charged substrates were studied. Layer-by-layer (LbL) technique was used for multilayer deposition on the substrates. PEMs with different number of layers (4 or 8) were obtained. A model drug Benzydamine hydrochloride was loaded in the casein layers in order to evaluate the effect of the kind of substrate on the drug immobilization and release. A study of the drug release kinetics in saline buffer was carried out and the amount of the released drug was calculated spectrophotometrically. It was shown that the experimental results fit to the Peppas model with a very good level of correlation and the model parameters differ depending on the used substrate.
Curcumin loaded casein submicron-sized gels as drug delivery systems
Authors: Milenkova S , Manolov I , Pilicheva B , Nikolova M , Marudova M 
Published: February 2021

Abstract
Hydrogels from natural polyelectrolytes possess many important features such as low toxicity, biocompatibility, biodegradability and hydrophilicity. These properties make them very suitable for applications such as immobilization and controlled release of drugs and other types of biologically active molecules. In the present study submicron-sized hydrogels made from casein by ionotropic gelation are investigated. For this purpose, two types of crosslinking agents are used at different pH conditions. In order to characterize these submicron gels, their sizes, chemical structures and thermal stability are examined by dynamic light scattering (DLS), FT-IR and Differential Scanning calorimetry (DSC) respectively. To prove their immobilization ability, active compound, namely curcumin, is immobilized in the hydrogel’s structures. DPPH assay is conducted to establish the antioxidant properties of the curcumin before and after the immobilization. The loading efficiency of the nanostructures together with the curcumin release kinetics are evaluated and modelled mathematically.