Profile Diagrams Research Articles

A theoretical study of aluminium doping in silicon anode based lithium‐ion batteries using ReaxFF molecular dynamics simulation

Silicon and Aluminium are abundant elements in nature. Silicon materials have higher capacity that can be used as a replacement for the graphite anode. However, due to mechanical failure and self-degradation during battery operation, Si is not suitable to be used as an anode in LIBs. The cycle performance of LIBs depends on the diffusion of Li within anode material. The high energy barrier of the Si structure results in lesser kinetic transport of Li, hence Si anode is not feasible to be used in LIBs. In the past, many approaches were proposed to improve the rate performance of Si anode that includes doping, porosity, amorphicity, and geometry tailoring. In this paper, the ReaxFF interatomic potential and MD simulations were conducted to study the kinetic behavior of aluminium doped amorphous lithiated silicon (a-LixSiAly) compounds. The results suggest that by doping of aluminium, the coefficient of diffusion improves, although there is no relation found between the amount of dopant and diffusivity. We replaced dopant aluminium with alumina and studied the structural and kinetic behavior of silicon anode based lithium-ion batteries (LiSi). Our results show that the specific amount of alumina can improve diffusivity but is not as significant as in the case of aluminium. We used hybrid GCMC/MD simulations to compute the open-voltage profiles during the cell discharge operation. These simulation results provide an interesting relation between Li and Al content in the compound for voltage discharge profile. Doping of aluminium and its amphoteric oxide can increase the diffusion coefficient of Li in LiSi batteries. A specific amount of doping improves the battery discharge voltage profile. To the best of the authors understanding, not much research has been carried out on this idea. The present research results suggest the improved capacity and cycle performance of batteries. The voltage profile diagrams suggest an exponential relation between aluminium and lithium content while doping, and this can be used in the industrial manufacture of LiSi batteries. The Al2O3 doping results in a parabolic curve, which clarifies the specific amount of dopant that can lead to the highest performance.

Revisited the mechanism of cobalt(III) catalyzed cyanation of arenes and heteroarenes: A DFT study

Transition metal catalyzed cyanation of arenes and heteroarenes by CH activation is an attractive process for functionalization of aromatic system. One such reaction under the catalysis of cobalt complex using N-cyano-N-phenyl-p-toluenesulfonamide as a cyanating reagent was studied theoretically. Metal mediated cyanation of aromatic ring involving one and more acetic acid have been explored. Our finding reveals that during the metal mediated activation of CH bond, presence of two acetic acid, increase the activation energy of the proton abstraction step. Comparison of the energy profile diagrams for single and double acetic acid mediated steps shows that the pathway, assisted by single acetic acid, is energetically more favorable. The calculated apparent activation barrier of the reaction is also consistent with the experimental report and it also shows high temperature (120 °C) has been needed to carry out the reaction.

TREE STRATIFICATION BASED ON ERUPTION DAMAGE LEVEL IN MOUNT MERAPI NATIONAL PARK YOGYAKARTA INDONESIA

Mount Merapi’s eruption has caused damage to the forests in the Mount Merapi National Park (MMNP). Nine years after the eruption, the vertical structure of vegetation can illustrate the progress of succession. This study aimed to analyze the tree composition and stratification in different forest damage levels after the 2010 Merapi eruption. The study was conducted in March 2019 at three stations, namely station A (heavy damage area), station B (moderate damage area), and station C (minor damage area). Vegetation parameters in each station were taken in a 10x100 plot and were processed using a tree profile diagram. Abiotic parameters were measured in each plot and analyzed using the correlation test. The results showed that the three stations were still dominated by the tree in Stratum C, but the tree density and tree height varied in proportion to the damage level. Station A in the heavy damage area has the lowest tree density (23 trees/0.1 ha) with a maximum tree height of 12 meters, in contrast to Station C in the minor damage area with tree density reaching 195 trees/0.1 ha and maximum tree height reaching 30 meters. Nine years after the Mount Merapi big eruption, the MMNP forests in Yogyakarta Province are still classified as young secondary forests. 
 Key words: diagram, profile, succession, structure, vertical

Vegetation Patterns in Waisoi Primary Rainforest, Southeast Viti Levu, Fiji

The vegetation composition and structure of “pristine” primary lowland rainforest in Waisoi, south Viti Levu, Fiji were assessed quantitatively by recording all trees with a diameter at breast height > 1 cm within sample plots covering the topographic range of the Waisoi area. The tree flora comprised 78 recognizable taxa, 68 of which were recorded to species. Of these 68 species, 61% were endemic. Four forest types were evaluated; “River Flat,” “Slope,” “Ridge,” and “Quasi-montane.” Differences in stem density, species richness, and diversity were observed across the forest types. The River Flat and Quasi-montane forest types were distinct from each other and from Slope and Ridge forests. Canopy structure was characterized for each of these forest types and illustrated with profile diagrams.

Improvement of the Salary Organization on the Basis of the Personnel Professional-Qualification Level Evaluation Method

It is justified the use of a generic integral indicator and its graphical interpretation for the enterprise staff incentives system establishing, which makes it possible to determine the influence of group indicators as well as to establish the functional links between indicators. The integral index of personnel incentives efficiency and influence factors are determined. The most important quantitative factors that affect the high efficiency of staff incentives are defined. The relevance between the results of enterprises and indicators of the effectiveness of staff incentives is determined. The educational and professional quality of the staff is determined by means of a score. The employee motivational profile diagram is constructed. The staff assessment system has been developed to improve staff skills. The based on a competent and attributive approach review of grades and categories for staff is proposed.

Pd(II) complexes with ONN pincer ligand: Tailored synthesis, characterization, DFT, and catalytic activity toward the Suzuki-Miyaura reaction

A pincer type ONN tridentate Schiff base ligand, 2-(((pyridin-2-yl)methylimino)methyl)-6-methoxyphenol, (L1) synthesized by the condensation of 4-hydroxy-3-methoxy-benzaldehyde and (pyridin-2-yl)methanamine. The ligand L1 and the new Pd(II) heteroleptic complexes of the composition [Pd(L1)(L2)]Cl, where L2 = benzimidazole, imidazole, benzooxazol or pyridine were synthesized and characterized by a set of chemical, spectrometric and spectroscopic analyses. These complexes were named 1 to 4, respectively. The FT-IR and DFT have suggested that ligand is coordinated with metal through azomethine-N and phenolic-O and arranged in square planar fashion around the metal. Correlation coefficients value between 0.995 - 0.993 shows satisfactory agreement in theoretical and experimental 1H-NMR and 13C-NMR. Benzimidazole anchored complex 1 exhibits an excellent catalytic activity. DFT calculated the energy profile diagram of the Suzuki-Miyaura reaction.

Urban forest development at landside of Hang Nadim Batam Airport based on the microclimate and noise study

The landside of Hang Nadim Batam Airport can be adapted to urban forests to reduce emissions, stabilize the microclimate, and reduce noise. The purpose of this research are to study the microclimate and noise around the Hang Nadim Batam Airport, and develop landside based on the condition of the airport urban forest. Research was conducted on April, 8th-15th 2019 based on the density of vegetation. Location determining, characteristics of trees and leaf area index, air temperature and humidity, and noise were used as the methods of this research. The factors that analyzed by this research were NDVI, tree profile diagrams, LAI, air temperature and humidity, thermal humidity, and noise. The result showed that there were 55 trees of 11 species from 6 families. The profile diagram showed the densest vegetation was at point F, one of the points of measurements with dense vegetation category, seen by horizontally and vertically. The highest air temperature and thermal humidity was at point E and the lowest was at point F. The highest humidity was at point F and the lowest was at point E. The highest noise was at rare vegetation and the lowest was at dense vegetation. Landside development needs to look at ecology, technical, and aesthetic.

Optical characterization of Eu3+ doped titanium barium lead phosphate glass

The present work reports the optical characterization of 1 mol% Eu2O3 + 5TiO2 + 15BaO + 30PbO + 49P2O5 glass. The structural and spectroscopic properties of the glass have been explored by XRD, FTIR, optical absorption, excitation, luminescence emission, decay profile and CIE diagram. The emission spectra show seven bands and the most intense peak is found at 613 nm as a consequence of 5D0 → 7F2 red emission transition. The luminescence intensity ratio (R) and Judd–Ofelt (JO) parameters (Ωλ) are estimated from the emission spectra and also used to identify the type of bonding and symmetry around the Eu3+ ions. The spontaneous emission transition probability (AR), branching ratio (βR), stimulated emission cross-section (σe) and decay lifetime (τR) of the excited state are calculated using JO parameters. The fluorescence decay profile for the 5D0 level of Eu3+ ions shows single exponential behavior. The CIE 1931 diagram reveals strong red emission with correlated color temperature (CCT) 1803 K and red color purity 91.42 % under 393 nm excitation. It indicates that the present glass could be suitable for red laser application at 613 nm.

INVESTIGATION OF SAFETY AND QUALITY PARAMETERS OF GRANULATED FILLERS

Within the conducted studies there were highlighted urgent questions of introducing the management system of quality and safety of food products. Quality and safety parameters that determine the notion of food product quality have been established by analyzing the normative and legislative base. There were studied quality parameters of granulated fillers that are structured systems of the ball-like form with diameter (3…7)·10-3 m and are characterized with a plastic, a bit crumbling consistence. Granules may be used as fillers for milk and sour-milk products, cheeses, ice-cream, dessert products, confectionary ones, beverages, salads, culinary floury products. The organoleptic quality evaluation of the products was realized by the descriptive (qualitative) method and by the profile analysis one (quantitative). Each organoleptic parameter (consistence, taste, smell and so on) is presented as a totality of components (descriptors), evaluated by quality, intensity and manifestation order. A characteristic of organoleptic parameters with intensity scales of separate signs is presented as profile diagrams. The complex organoleptic index that is 4.89…4.95 points has been determined. Basic physical-chemical properties of the new products were studied. It has been determined, that the content of main nutritive substances in the composition of fillers is: proteins 3.4…7.2 %, lipids – 2.5…6.5 %, total carbohydrates 7.8…13.2 %, mineral substances 0.25…1.12 %, that allow to pose fillers as products with the high food value. Safety parameters of the granulated fillers were studied – microbiological and toxicological ones, and also the content of mycotoxins and antibiotics. It has been proved, that the new products fully correspond to established norms by these parameters. The study of microbiological indices of the new products has proved the content of viable lactate bacteria in the fillers in amount 3·108…1·107 CFU in 1 g of a product and the absence of the pathogenic and conventionally pathogenic microflora. The expert evaluation of safety of the granulated fillers as to the content of food supplements in their composition allows to make a conclusion about the correspondence of the developed products to international legislative requirements. It has been proved, that the storage term of new products is 90 days at temperature 1…6 °С and relative air humidity no more 75 %.

"Analytic description of teeth profile of gears with rollers ab and justification of precessional gear parameters selection a"

The engineering complex study of the triad “gear-technology-transmission” has permitted to elaborate a new type of mechanical transmission – planetary precessional transmissions with multicouple gear. In this paper, the authors present the mathematic model of the multicouple gear. A computer program for doing this it is also elaborated. It is shown the calculus modalities and some teeth profile diagrams.

The Impact of Manufacturing Flexibility and Multi-Criteria Optimization on the Sustainability of Manufacturing Systems

The presented manuscript deals with the impact of manufacturing flexibility on cost-time investment as a function of sustainable production, which addresses the company’s sustainable social and environmental impact adequately. The impact of manufacturing flexibility on cost-time investment in the research sphere is not described, despite the fact that we know its key role in the high-mix low-volume production types. Recently, researchers have been addressing intensively the impacts of various parameters on the sustainable aspect and its dependence on manufacturing flexibility. The complexity of the influence parameters is reflected in the multi-criteria nature of optimization problems that can be solved with appropriate use of the evolutionary computation methods. The manuscript presents a new method of manufacturing flexibility modelling, with respect to the four-level architectural model, which reflected as a symmetry phenomena influence on the cost-time profile diagram. The solution to a complex optimization problem is derived using the proposed improved heuristic Kalman algorithm method. A new method is presented of optimization parameters’ evaluation with respect to the manufacturing flexibility impacts on cost-time investment. The large impact of appropriate multi-criteria optimization on a sustainably justified production system is presented, with the experimental work on benchmark datasets and an application case. The new method allows a comprehensive optimization approach, and validation of the optimization results by which we can provide more sustainable products, manufacturing processes, and increase the company’s total, social and environmental benefits.

Density profile diagrams of harmonically trapped two-component Bose–Einstein condensates

We present an analytical study for density profiles of two-component Bose–Einstein condensates (BECs) in an isotropic trap within the miscible regime. The analytical equations for the density profiles and the conditions for three different density configurations are presented, which allow us to explore the density profile diagrams of general two-component BECs depending on broad ranges of experimental parameters. Furthermore, we show that the obtained explicit expressions of the density profiles can also be applied to study the collective modes of the two-component BECs, and the frequencies of the two-component BECs clearly characterize the density configurations.

IMPROVEMENT OF LANGUAGE AND COMMUNICATIVE PROFICIENCY OF FUTURE SPECIALISTS

Ways of improving the language and communication proficiency of future specialists in higher education have been revealed and analyzed in the research article. It was noted that in organization of educational process at higher educational establishments that stipulates both vocational and educational component, the content of the future specialist’s professional grammar has been taken into account in order to be approximate as much as possible to modern production requirements. The main components of the job profile diagram of young specialists in any field of national economy have been identified. The place and role of language and communicative proficiency for education of modern specialists of various specialties and importance of having necessary skills have been identified. Requirements for communicative proficiency level of future specialist have been indicated. It has been proved that it is possible to direct the educational process in accordance with the goal by selecting the necessary means and creation of certain conditions. The significance of the subject Ukrainian (for specific purposes), which provides deepening, improvement, systematization of knowledge, skills, language skills, taking into account professional field that successfully combines elements of the speech culture, stylistics, rhetoric, terminology, and the like has been revealed. The importance of classes with elements of rhetoric as a science of persuasive communication, necessary in all spheres of human activity as the basis of a specialist's professionalism in any industry has been indicated. The need for continuous improvement of language and communicative proficiency of individual as a necessary component for modern specialist training has been proved.

Determination of roughness parameters of the surface interacting with rarefied gas flow

Numerical algorithm is proposed to determine the real values of surface roughness parameter σ1 from aerodynamic measurements in rarefied gas flow. This algorithm is based on the solution of the inverse problem because the main input into the influence of surface roughness on aerodynamic values is contributed by the roughness of smaller scale. This roughness is usually negligible on the profile diagram, even if the roughness parameter σ1 is measured in the experiment from the profile diagram. Moreover, the parameter σ1 is not included in technical standard of surface quality: the main parameter defining surface roughness according to usual standard procedures is not σ1, but the square mean deviation σ of the height of the surface. To solve the inverse problem we apply the simulation of surface roughness on micro-level by Gaussian or poly-Gaussian random field and the expansion of the scattering function on rough surface which has been applied earlier to solve the direct problem of studying the effect of surface roughness in rarefied gas flow. The value of roughness parameter σ1 obtained from the solution of inverse problem is substantially higher than the value of σ1 from the profile diagram measurements.

Characteristics of habitat Langurs (Trachypithecus auratus É. Geoffroy, 1812) on lowland forest vegetation block of Cipalawah, Leuweung Sancang Nature Reserve, Garut District, West Java

Abstract. Hendrawan R, Sumiyati D, Nasrudin A, Nasution SG, Millah R. 2018. Characteristics of habitat Langurs (Trachypithecus auratus E. Geoffroy, 1812) on lowland forest vegetation block of Cipalawah, Leuweung Sancang Nature Reserve, Garut District, West Java. Pros Sem Nas Masy Biodiv Indon 5: 399-405. Research on vegetation analysis of langurs’ (Trachypithecus auratus) habitat characteristics at Cipalawah Block, Leuweung Sancang Nature Reserve was carried out in August 2018. This study aims to provide an overview of current conditions of the langurs’ habitat on lowland forest formations at the study area and obtain important value of each plant at the location. The method used was roaming and profile diagram. In this study, field data included the existence of langurs’ core areas, and the vegetation data included names of plants type, individuals’ number, plants’ coordinates, strata type, height, first branching’s height and canopy shape were taken. Then the depiction of vertical and horizontal structures in the langurs’ core areas was carried out. There were 17 types of plants from 13 families were found in the study area. Vegetation at the study site was dominated by huru (Litsea resinosa), palahlar (Dipterocarpus retusus) and langkap (Arenga obtussifolia). In the quantitative analysis, the dominant strata were found in strata A and B. Plants with the highest INP were huru in the category of trees and poles with INP 122.2 and 105, in the category of saplings was langkap with INP 70.2, and in the tillers category was palahlar with INP 41.4.

Machine Learning the Voltage of Electrode Materials in Metal-Ion Batteries.

Machine-learning (ML) techniques have rapidly found applications in many domains of materials chemistry and physics where large data sets are available. Aiming to accelerate the discovery of materials for battery applications, in this work, we develop a tool ( http://se.cmich.edu/batteries ) based on ML models to predict voltages of electrode materials for metal-ion batteries. To this end, we use deep neural network, support vector machine, and kernel ridge regression as ML algorithms in combination with data taken from the Materials Project database, as well as feature vectors from properties of chemical compounds and elemental properties of their constituents. We show that our ML models have predictive capabilities for different reference test sets and, as an example, we utilize them to generate a voltage profile diagram and compare it to density functional theory calculations. In addition, using our models, we propose nearly 5000 candidate electrode materials for Na- and K-ion batteries. We also make available a web-accessible tool that, within a minute, can be used to estimate the voltage of any bulk electrode material for a number of metal ions. These results show that ML is a promising alternative for computationally demanding calculations as a first screening tool of novel materials for battery applications.

Atmospheric impact of Z- and E-isomers of CF3CH[dbnd]CHC2F5 molecule initiated by OH radicals: Reaction mechanisms, kinetics and global warming potential

In this manuscript, we have explored the reaction mechanism, kinetics and global warming potentials of Z- and E-isomers of CF3CHCHC2F5 molecule initiated by OH radical to understand its impact on the atmospheric environment. Energy profile diagram for OH-initiated reaction pathways for these two isomers are constructed from the data obtained at M06-2X meta hybrid density functional theory along with aug-cc-pVTZ basis set. The observed potential energy and enthalpy and Gibb's free energy of the reactions suggest that OH-addition to Z- and E-isomers is more feasible than the hydrogen abstraction reactions. The rate coefficients of each reaction channel are evaluated by using conventional transition state theory within the temperature range of 200–350 K. We found that the overall rate coefficient for Z-isomers decreases with the increasing temperature, whereas this value increases for E-isomer with the increasing temperature. The overall rate coefficients for both isomers (Z and E) are fitted to modified Arrhenius three parameters and expressed as koverall(Z) = 9.06 × 10−21 T2.20 exp (1054.89 ± 0.93/T) and koverall(E) = 1.09 × 10−21 T2.77exp (394.40 ± 1.52/T) cm3 molecule−1 s−1 respectively. The calculated rate coefficients and branching ratios for each reaction channels indicate that OH radical addition to unsaturated carbons of Z/E- CF3CHCHC2F5 molecules are more dominate to the overall reaction than H-abstraction reactions. Finally, we have estimated atmospheric lifetimes and GWPs of Z- and E-isomers of CF3CHCHC2F5 molecule.

Systematic review and REMARK scoring of renal cell carcinoma (RCC) prognostic circulating biomarker manuscripts.

569 Background: No validated biomarkers exist to help guide prognosis of RCC patients. This study seeks to determine the current state of published prognostic RCC biomarker manuscripts and evaluate their quality using the REMARK criteria. Methods: The phrase “(renal cell carcinoma OR renal cancer OR kidney cancer OR kidney carcinoma) AND circulating AND (biomarkers OR cell free DNA OR tumor DNA OR methylated cell free DNA OR methylated tumor DNA)” was searched in Embase, Medline and PubMed during March 2018. One author (MI) selected all relevant manuscripts from the search results, and two authors (MI and SP) independently scored all relevant manuscripts using the REMARK guidelines (maximum 20 points comprised of 20 items subdivided into 48 criteria). Results: The search identified 525 publications: 73 were valid, 436 were rejected, and 26 were uncertain of their relevance. Amongst the valid publications, 33 were manuscripts of primary research (remainder: 26 review papers, 14 abstracts): manuscripts evaluating ≥ 2 biomarkers (n = 8) and novel biomarkers not published elsewhere (n = 7) comprised the majority. The median REMARK score was 10.6 (range 6.4-14.2). All manuscripts stated their marker, study objectives and method of case selection. The lowest scoring criteria were lack of: description of time between storage of blood/serum and marker assay (n = 2); flow or study profile diagram (n = 2); blinding of the person making the marker assessment to clinical outcomes (n = 3); and pre-specified hypotheses (n = 3). In total, only 8 studies reported a hazard or odds ratio. Using Pearson’s correlation, there was no association with either year of publication (median 2014; range 2004-2018; r2 = 0.14; p = 0.44) or impact factor (median 5.168; range 1.2-26.303; r2 = 0.24; p = 0.17) with REMARK score. Conclusions: Despite several published manuscripts on RCC prognostic biomarkers, most poorly adhere to the REMARK guidelines; this may be the cause for the paucity of a validated RCC biomarker to help supplement or supplant current clinical prognostic criteria. Better designed studies and appropriate reporting of methods, results and interpretation are required to address this urgent unmet need.

Calculation of the Friction Coefficients of Flax Stems according to their Roughness Characteristics

When harvesting flax, its stems get into contact with the working elements of flax harvesting machines. The authors have found that the diversity of materials used to manufacture the working elements made it necessary to calculate the friction coefficients in the interaction between the stems and these materials, since it is not always possible to do this experimentally. They confirmed the possibility of calculating the friction coefficients in the butt, middle and apical parts of the stem. Research purpose Calculation of the friction coefficients of flax stems according to the given microgeometry characteristics of their surface. Materials and methods The studies were carried out on a standard device, a profile meter-and-recorder made by the Kalibr plant, make 201. Common (fibre) flax of the Mogilevskiy 2 variety at the stage of brown ripeness, at a humidity - 43.79 percent, with total length of stems – 78, 9 cm and a flax straw yield of 3.575 tons per hectare were chosen for the experiments. The flax crop was harvested by hand on the experimental field during the harvesting period. During the preparation of experimental samples, the flax stem was divided into three parts - butt, middle and apical. Each of the stem parts was divided into two halves along the axis, then one of the halves was unrolled and pasted on a solid base (steel plate). Profile diagrams of flax stems parts of were processed with conventional methods. Results and discussion The authors have obtained the friction coefficients of the stems of different humidity as they moved along the steel surface. It has been established that the calculated values of the friction coefficients are slightly higher than those obtained as a result of experiments. (Conclusions) It has been established that as the humidity of flax stems increases, the molecular component of the friction coefficient increases too. It has been determined that when the moisture content of the stems is 20-45 percent, the friction coefficient values range from 0.38 to 0.98 percent.

Succession Indications from Vegetation in Tailing Deposition Areas Based on Vegetation Profile Diagram

One example of marginal land is land mined and sandy soil. This land tends to be difficult to overgrow vegetation. Environment 19 Mile is part of the ModADA or Ajkwa watershed that has been modified as a PTFI tailing deposition area. The effect of high natural erosion and transport of mineral soils during the tailings drainage process causes soil structure in ModADA, especially in the double dike area to form faster, and allow natural vegetation. Characteristics of succession in the area were observed by vegetation profiles. The combination of making transects and sampling plots was used as a method for observing characteristic vegetation in the double dike area. The results showed that based on differences in vegetation height and canopy area there were 3 layers of vegetation, namely A, B, and C in the Double levees with flooded or tend to dry area. In the flooded area, Paraserianthes afalcataria and Timonius timon were dominated by an average plant height of 17.33 m; and layer B is dominated by Pandanus lauterbachii with an average plant height of 6.83m. In areas that tend to be dry, layer A species is dominated by Timonius Timon, Ficus armiti Miq, Glochidion macrocarpa, and Sterculia sp with an average plant height of 14.75 m; while layer B is dominated by Casuarina equisetifolia, Ficus armiti King, Ficus armiti Miq, Glochidion macrocarpa, Antiaris sp, Macaranga aleuroitoides, and Campnosperma brevi petiolata with an average plant height of 8.39 m. Layer C is in both types of soil occupied by species Phragmites karka. The vegetation profile shows that the area is an area with double dikes in the early stages of succession. This proves that this region is able to develop into natural revegetation of ModADA and accelerated through reclamation