Miracle-dz/UniFAR-FTUs huggingface dataset:
Ab initio potential energy surfaces for excited states of the NO2+ molecular ion and for the reaction of N+ with O2

Multi-reference configuration interaction calculations are presented for excited states of the NO2+ molecular ion. Bending potential energy curves are calculated for a number of low-lying states and dissociation to [NO+O]+ is considered for linear geometries and for a bond angle of 120°. The very fast dissociation of the b 3A2 state can be understood in terms of a very shallow quasi-bound minimum on the potential energy surface whereas the potential well for the a 3B2 state is considerably deeper. Potential energy curves relevant to the reaction N+(3P)+O2(X 3Σg−) are calculated. It is suggested that the reaction proceeds via a nonadiabatic transition in the entrance channel from the 2 1Σ+ surface to the 1 1Σ+ surface which correlates adiabatically with O(1D)+NO+(X 1Σ+). The observation of O(3P)+NO+(X 1Σ+) as a minor channel is interpreted in terms of a nonadiabatic transition, mediated by spin-orbit coupling, from the 1 1Σ+ surface to the 1 3Π surface in the exit channel.
The study of tribological properties of laser‐textured surface of 2024 aluminium alloy under boundary lubrication

The tribological property of aluminium alloy is critical for its reliable operation in practical applications. In this paper, the tribological performance of laser‐textured 2024 aluminium alloy is studied in unidirectional sliding tests under boundary lubrication. The dimples were produced on the aluminium alloy surface by using a pulse Nd : YAG laser. The topographical microstructures of these laser‐induced textures were characterised by optical and scanning electron microscopy. In comparison with untextured surfaces, a significant improvement in friction behaviour was observed for the textured surfaces. The influences of dimples density on the tribological properties were investigated. Two types of oil with different viscosities were evaluated as lubricants. It was found that the beneficial effects of laser surface texturing are more pronounced at higher speed and load with higher viscosity oil. The optimum dimples density of 8.5% was found to have a lower friction coefficient. On basis of the experimental results, the mechanism of friction reduction and anti‐wear is proposed. Copyright © 2012 John Wiley & Sons, Ltd.
A Computational Study of Convection Heat Transfer to CO2 at Supercritical Pressures in a Vertical Mini Tube

Computational simulations of experiments on turbulent convection heat transfer of carbon dioxide at supercritical pressures in a vertical tube of diameter 0.948 mm have been carried out using low-Reynolds number eddy viscosity turbulence models. The simulations were able to reproduce the general features exhibited in the experiments. The modelling study has provided valuable information on the detailed flow and turbulence fields. It has been shown that for mini tubes such as the one used in the current study, the buoyancy effect is generally insignificant. Heat transfer can be significantly impaired when the heating is strong. This is due to the reduced turbulence production, induced by the flow acceleration which is in turn caused by strong heating.Copyright © 2004 by ASME
A method of comparison between a force curve measured on a solvated surface and the solvation structure

Recent atomic force microscopy (AFM) can measure force curves between a probe and a sample surface in solvent. The force curve is thought as the solvation structure in some cases, because its shape is generally oscilltive and pitch of the oscillation is about the same as diameter of the solvent. However, it is not the solvation structure. It is just only a mean force between the probe and the sample surface. A theoretical relation between the mean force and the solvation structure is not clearly known. Therefore, the relation must be elucidated theoretically to deepen understanding of the mean force measured by the AFM. In this letter, we briefly explain the relation and a method for comparing the measured mean force and the solvation structure (that obtained by a simulation, a liquid theory, or a x-ray reflectivity) by using basic statistical mechanics of liquid.
Effects of temperature and electron energy on the electron-irradiation-induced decomposition of sapphire

The effects of temperature and electron energy on the electron-irradiation-induced decomposition of sapphire have been investigated by in situ transmission electron microscopy (TEM). It was found that the decomposition rate of α-Al2O3 increased with increasing irradiation temperature and decreased with increasing acceleration voltage. The core-hole Auger decay process (K–F model), rather than knock-on displacement, is responsible for the decomposition of α-Al2O3 under electron irradiation.
First principles investigation of the structural and elastic properties of hydrous wadsleyite under pressure

[1] In order to clarify the effect of protonation of wadsleyite under high-pressure conditions, we determined defect structures of Mg 1.875 SiO 4 H 0.25 (1Mg 2+ ↔ V 2- Mg + 2H + , 1.65 wt % H 2 O), Mg 1.75 SiO 4 H 0.5 (2Mg 2+ ↔ 2V 2- Mg + 4H - , 3.3 wt % H 2 O) hydrous wadsleyite and their elastic properties by means of the density functional first principles method. Structural optimization calculations indicate that the most stable structures have monoclinic symmetry with magnesium M3 site vacancies. Protons are found to bond to the O1 site to align the OH dipoles along the edges of M3 vacancies. Calculated elastic constants, bulk and shear moduli, are found to decrease almost linearly with increasing water content but to increase linearly with increasing pressure. At 15 GPa and static 0 K condition, incorporation of 3.3 wt % H 2 O into wadsleyite, which corresponds to the maximum solubility of hydrous wadsleyite, reduces Vp and V s by about 3.9 and 4.8%, respectively. This indicates that 1 wt % H 2 O hydration of wadsleyite corresponds to the temperature effects on bulk and shear moduli about 430 K (0 GPa) to 340 K (20 GPa) and 350 K (0 GPa) to 290 K (20 GPa), respectively. The transversely isotropic aggregates demonstrate largest positive polarization anisotropy V SH - V SV when the c axis aligns vertically in both dry and wet cases.
Structure of High-Pressure Fuel Sprays

A multi-dimensional model was used to calculate interactions between spray drops and gas motions close to the nozzle in dense high-pressure sprays. The model also accounts for the phenomena of drop breakup, drop collision and coalescence, and the effect of drops on the gas turbulence. The calculations used a new method to describe atomization (a boundary condition in current spray codes). The method assumes that atomization and drop breakup are indistinguishable processes within the dense spray near the nozzle exit. Accordingly, atomization is prescribed by injecting drops ('blobs') that have a size equal to the nozzle exit diameter.
Removal of Heavy Metals from Sewage Sludge Used as Soil Fertilizer

This work has examined sewage sludge of the following heavy metal concentrations (mg/kg): Cd-3.43; Co-5.25; Cu-131; Fe-51300; Mn-177; Ni-37.5; Pb-104; Zn-3300. Metals speciation by sequential extraction according to Tessier et al. (1979), and Rudd et al. (1988), and a procedure recommended by European Community Bureau of Reference (BCR) (Ure et al., 1993; Quevauiller et al., 1996; Davidson et al., 1999), as well as analysis of chemical forms of metals, have been carried out. It has been found that only Zn concentration is higher than the value permissible for agricultural sewage sludge application (2500 mg/kg). The results obtained by Tessier et al. (1979), and BCR procedures (Ure et al., 1993; Quevauiller et al., 1996; Davidson et al., 1999) appeared to be consistent. A comparison of the sequential analysis and the analysis of chemical forms of metals indicates that the sum of metal concentrations for the exchangeable, carbonate and bound to Fe/Mn oxyhydroxides forms (found by Tessier et al., 1979, and BCR analyses (Ure et al., 1993; Quevauiller et al., 1996; Davidson, et al., 1999)) corresponds to the sum of sulfate, oxide, metallic and siliceous forms. The concentrations of the forms bound to organic matter or sulfides correspond to the sulfide form while the residue corresponds to the ferrate form. Preparative extraction of metals from the sewage sludge using sodium salt of ethylenediaminetetraacetic acid (EDTA-Na), sodium pyrophosphate (V) and ammonia water has also been investigated. As far as the examined leaching agents are concerned, EDTA-Na appeared to be the best. Single leaching with this agent results in the following metal concentrations remaining in the sludge (mg/kg): Cd-1.1; Co-2.1; Cu-105; Fe-17700; Mn-28.3; Ni-12.8; Pb-44; Zn-1200. They meet the requirements of Polish regulations concerning the use of sewage sludge as a soil fertilizer.
Hydrogen permeation across super‐thin membrane and the burning limitation in low‐temperature proton exchange membrane fuel cell

Hydrogen permeation across the membrane is unavoidable in proton exchange membrane fuel cells, especially for super‐thin membranes, which lowers the open‐circuit voltage and could even be a safety concern. In this paper, hydrogen permeation across two membranes (25‐um‐thick Nafion® 211 and 18‐um‐thick reinforced composite membrane) are evaluated at various temperatures, relative humidity (RH), and gas pressure differences between the anode and cathode. The results indicate that the hydrogen permeation rate in both membranes increases almost exponentially with temperature and linearly with pressure differences. Compared with RH, the effects of temperature and pressure differences are more crucial to hydrogen permeability. However, the effect of RH on the hydrogen permeation is quite complicated. The permeability exhibits a minimum value at intermediate RH (approximately 40% RH) for both applied membranes. The permeability of Nafion® 211 appears more sensitive to RH than that of reinforced composite membrane at elevated temperature. Copyright © 2013 John Wiley & Sons, Ltd.
The Effect of Leader-Member Exchange on Organizational Commitment

With the recent increase in number of education industry in Malaysia as well as the Ministry of Higher Education project to increase it even more in the future, education industries are facing problem to retain employee and maintain the organizational commitment of their employee. The purpose of present study is to examine the influence of leader-member exchange (LMX) on the organizational commitment of education industry in Nilai, Malaysia. A total of 400 questionnaires were distributed but only 232 questionnaire were found to be usable for this study. The present study were analysed by using Smart PLS. It was found that affect, loyalty, contribution, narcissism and ethnocentrism are significantly effect on organizational commitment. It can be concluded that leader exchange member play important role in organizational commitment especially in education industry. Limitations of present study are discussed. Implications of the findings and areas for future research are also presented.
EVALUATION OF PHOTO-FENTON DEGRADATION OF REACTIVE BLACK 5 USING RESPONSE SURFACE METHOD

Photo-Fenton degradation of a reactive dyestuff, Reactive Black 5, was investigated in this study. The effects of UV light on Fenton Reagent process and the influence of reagents dosage, UV light intensity and initial dissolved oxygen concentration on photo-Fenton were explored. The experiments were conducted in a 3-L batch-mode reactor and were designed using Response Surface Method. The performance of the systems was assessed based on TOC removal. UV light was found to increase the efficiency of Fenton Reagent process by about 100%, reduce the reaction time by half and lessen the iron requirement by about 85%. Within the range used in the experiments, UV light intensity, and iron and hydrogen peroxide dosages were found to have significant positive influence on the efficiency of the photo-Fenton process. Iron dosage was significant in the early stage, peroxide dosage was significant at the later stage while UV light intensity was significant throughout the reaction period. The initial dissolved oxygen concentration was not a significant factor for photo-Fenton. Depending on the conditions of the reaction, TOC removal of 41.3% to 88.2% was obtained by photo-Fenton oxidation after 30 minutes.
The Fourth Phase of Water: Beyond Solid, Liquid, and Vapor

Of particular significance is the observation that this fourth phase is charged; and, the water just beyond is oppositely charged, creating a battery that can produce current. We found that light charges this battery. Thus, water can receive and process electromagnetic energy drawn from the environment in much the same way as can plants. Absorbed electromagnetic (light) energy can then be exploited for performing work, including electrical and mechanical work. Recent experiments confirm the reality of such energy conversion.
Study on synthesis of MoS2 modified g-C3N4 materials for treatment of Direct black 38 dye

Pure g-C3N4 and MoS2 modified g-C3N4 materials were synthesized using a facile heating method and a low-temperature hydrothermal method, respectively. The obtained samples were characterized by XRD pattern and N2 adsorption-desorption technique at 77K. The adsorption and photocatalytic performance of all obtained samples were investigated by discoloration of direct black 38 dye in the dark and under visible light irradiation. The results showed that all obtained samples exhibited good discoloration efficiency of direct black 38 dye. The two factors including pH values and Mo loading effected mainly on elimination efficiency of direct black 38 dye. MoS2 modified g-C3N4 materials possessed the more enhanced adsorption and photocatalytic performance in comparison to pure g-C3N4 at pH value of 3.5, with adsorbent dosage of 0.1 g/L. Furthermore, it was found that the adsorption process and photo-catalysis simultaneously occurred under visible light irradiation and followed up a pseudo-second-order kinetic reaction of Langmuir - Hinshelwood model. g-C3N4 và g-C3N4 biến tính bởi MoS2 đã được tổng hợp theo phương pháp nung đơn giản và phương pháp thủy nhiệt ở nhiệt độ thấp tương ứng. Các mẫu tổng hợp đã được đánh giá đặc trưng bởi các phương pháp hiện đại như giản đồ nhiễu xạ tia X, phương pháp hấp phụ-khử hấp phụ N2 ở 77K. Khả năng hấp phụ và quang hóa xúc tác của các vật liệu tổng hợp đã được nghiên cứu bởi quá trình phân hủy màu thuốc nhuộm direct black 38 trong điều kiện bóng tối và chiếu sáng bởi ảnh sáng nhìn thấy của đèn chiếu sáng sợi đốt wolfram (220V-100W). Các kết quả nghiên cứu chỉ ra rằng các mẫu tổng hợp đều có hiệu suất xử lý màu cao đối với thuốc nhuộm direct black 38. Hai yếu tố gồm pH dung dịch và hàm lượng MoS2 ảnh hưởng chính đến hiệu suất xử lý màu direct black 38. g-C3N4 biến tính bởi MoS2 luôn thể hiện hiệu suất hấp phụ và quang hóa cao hơn so với g-C3N4 tinh khiết. Hơn nữa, khi được chiếu sáng bởi ánh sáng nhìn thấy thì quá trình hấp phụ và quá trình quang hóa thuốc nhuộm direct black 38 trên các vật liệu tổng hợp đã xảy ra đồng thời và mô hình Langmuir - Hinshelwood động học bậc 2 đã được đề xuất cho quá trình này.
Analytical Instrumental Techniques to Study Archaeological Wood Degradation

Abstract Historically, a very large variety of everyday artifacts were made of wood, which makes them representative of their historical period or social context and valuable for archaeologists and historians. In order to preserve degraded wood and to develop and apply suitable conservation treatments, chemical and physical characterization of archaeological wood is needed. This review provides the reader with a survey on state-of-the-art of instrumental analytical tools available to understand the morphology and the chemical composition of archaeological wood. The focus is on microscopic and spectroscopic techniques such as scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR), Raman, nuclear magnetic resonance (NMR) and analytical techniques based on pyrolysis, such as direct exposure–mass spectrometry (DE-MS), pyrolysis–mass spectrometry (Py-MS), pyrolysis–gas chromtography–mass spectrometry (Py-GC/MS), with emphasis on their respective potentialities and limitations. The advantages of techniques based on synchrotron radiation are also discussed. In addition, the applicability of each examined technique is illustrated and discussed through specific examples from the literature.
Preparation of flexible reduced graphene oxide/poly(vinyl alcohol) film with superior microwave absorption properties

A large-area reduced graphene oxide (rGO)/poly(vinyl alcohol) (PVA) film with excellent microwave absorption properties has been prepared by a simple solution processing method. Excellent interfacial interaction between GO and PVA has been realized due to the molecule-level dispersion. Characterization by X-ray diffraction, the Fourier transform infrared (FT-IR) spectra, X-ray photoelectron spectrum and Raman spectroscopy has confirmed the reduction process of GO in the composites. The rGO/PVA film exhibits excellent microwave absorbing properties in the range of 2–18 GHz. It is expected to be a promising candidate as a microwave absorbing material.
The Complexity of Making a Conscious Meal: A Concept for Development and Education

The professionals in the commercial catering sector are challenged by a large number of demands in their daily work. The aim of this study is to extend the concept of The Conscious Meal and to develop it, enabling professionals in the catering service to meet needs, demands, and desires in the public and private meal sectors. This study highlights the complexity of making a meal in a commercial context as well as the importance of including ethical reflections in culinary education.
The Mantis Shrimp Saddle: A Biological Spring Combining Stiffness and Flexibility

Stomatopods are aggressive crustacean predators that use a pair of ultrafast raptorial appendages to strike on prey. This swift movement is driven by a power amplification system comprising components that must be able to repetitively store and release a high amount of elastic energy. An essential component of this system is the saddle structure, in which the elastic energy is stored by bending prior to striking. Here, a comprehensive study that sheds light on the microstructural and chemical designs of the stomatopod's saddle is conducted. MicroCT scans combined with electron microscopy imaging, elemental mapping, high‐resolution confocal Raman microscopy, and nanomechanical mapping show that the saddle is a bilayer structure with sharp changes in chemical composition and mechanical properties between the layers. The outer layer is heavily mineralized whereas the inner layer contains a high content of chitin and proteins, leading to a spatial organization of phases which is optimized for load distribution during saddle bending. The mineralized outer layer sustains compressive stresses, whereas the inner biopolymeric layer provides tensile resistance. These findings reveal that the saddle chemical composition and microstructure have been spatially tuned to generate a stiff, yet flexible structure that is optimized for storage of elastic energy.
Hybrid nanocomposites based on POSS and networks of methacrylated camelina oil and various PEG derivatives

Several photo‐curable hybrid systems based on methacrylate‐modified camelina oil (CO) were synthesized through a copolymerization reaction with hydrophilic dimethacrylated poly(ethylene glycol) macromonomers(PEGMW ¼300,550,and750g/mol). Ina firststep,the epoxidationandsubsequently the methacrylation reactions of CO were performed and monitorized using 1 H NMR and FTIR. Further, the polymerization reaction of the new synthesized oil‐based monomer under visible light was proved by FTIR. The chain length of methacrylate functionalized PEG was found to directly influence some key properties of the oil‐based networks. The curing performance of the systems was studied by GF measurements. Water uptake capacity tests and contact angle measurements were undertaken and it was found that the internal arrangement of components is strongly affecting the hydrophilicity of the materials. Furthermore, nanostructured polyhedral oligomeric silsesquioxane (POSS) compounds bearing one or eight methacrylated groups were selected in order to obtain innovative organic–inorganic nanocomposites. Mechanical and thermal properties were evaluated by compression tests, DMA, TGA, and also the morphology of the synthesized materials was investigated by SEM.
Perception of Psychosocial Environment of Chemistry by Senior Secondary School Chemistry Teachers and their Students: A Nigerian Perspective

The study was designed to determine secondary school chemistry students’ and their teachers’ perceptions of their classroom environment. The study sample consisted of 280 (grade 12) chemistry students and 50 chemistry teachers in Warri Municipality of Nigeria. Actual and preferred versions of Individualized classroom Environment Questionnaire were administered to the sample. Z-test statistic observed at 0.05 alpha level was used for analyzing the data. The analyses indicated that there was significant difference between the perceptions of actual classroom environment by the students and their teachers. The findings further revealed that there was difference between the students’ perception of their actual and preferred environments but there was no difference between perception of the actual environment by the teachers and that for preferred environment by the students. Implications of the findings were discussed and suggestions for further studies were given. Keywords : Chemistry; classroom environment; perception; secondary school students.
Hubungan Antara Lama Menderita Diabetes Dengan Nilai Ankle Brachial Index

Duration of suffering diabetes melitus type 2 causes glucose increase in blood results in blood vessels damage, creates a risk of complications which will usually appear in 5-10 years. Further examination is needed is to measure Ankle brachial index (ABI), which is the ratio of blood pressure in the ankle and arm. The purpose of this research was to investigate the relationship between duration of diabetes melitus and an ankle brachial index in patients with type 2 diabetes melitus in Hospital Dr. Moewardi Surakarta. This research is a descriptive correlative with cross sectional approach. The sample used in this study 30 patients with type 2 diabetes melitus who were hospitalized in Dr. Moewardi Surakarta Hospital. Sampling technique used is consecutive sampling. The instrument used to record data are questionnaires, sphygmomanometer and stethoscope. Analysis of the data used is the chi square test. Bivariat results found that respondents who had normal ABI values with the duration of diabetes 0.05), which means that Ho is accepted. The conclusions of this study indicate that there is no relationship between duration of diabetes melitus with an ankle brachial index in patients with diabetes melitus type 2 whichmeans that the duration of diabetes melitus does noteffect the value abnormality ABI.