Miracle-dz/UniFAR-FTUs huggingface dataset:
Entangled Polymer Melts: Relation between Plateau Modulus and Stress Autocorrelation Function

Stress autocorrelation functions (SAF) of entangled polymer melts are calculated by coarse-grained molecular dynamics (MD) simulations. We show that time-averaged stresses reduce the strong noise in SAFs while still capturing most relevant relaxations of the chains. Plateau values of the SAF compare well with plateau values predicted from the entanglement length evaluated via primitive path analysis (PPA) and from experiment (where available). Three types of polymer models are studied: a flexible bead spring model, a semiflexible bead spring model, and a coarse grained bisphenol A-polycarbonate (BPAPC) model. This approach provides a straightforward way to analyze rheological properties of polymer melts on the fly during a simulation.
Development of classification- and regression-based QSAR models and in silico screening of skin sensitisation potential of diverse organic chemicals

With the advancement of technology and industrial revolution, skin sensitisation has emerged as a major environmental and occupational health hazard. A chemical may induce B-cell and T-cell infiltration from lymph nodes resulting in irritation of skin and carcinoma on prolonged use. To minimise the animal study and also to reduce time and expenditure, development of in silico predictive models has achieved a considerable attention over the last few decades. In this study, we have developed classification- and regression-based QSAR models for skin sensitisation potential of 67 diverse organic chemicals. The developed models strongly suggest the importance of the number of H atoms in a molecule inferring that the unsaturated compounds are more skin-sensitising agent than the saturated compounds. Other two descriptors, and nCb − , signify the importance of the lipophilic character of the molecules. Here, we have also screened the DrugBank database (http://www.drugbank.ca) containing a large number of compounds using our developed models in an attempt to identify molecules with skin sensitisation potential.
AFM of self-organised nanoparticle arrays: frequency modulation, amplitude modulation, and force spectroscopy

Frequency modulation (FM) and amplitude modulation (AM) atomic force microscopy have been used to image self-organised assemblies of octanethiol-passivated Au nanoparticles adsorbed on SiO2/Si(111) samples (where the oxide is either 200 nm or ~ 2 nm thick). Imaging at negative frequency shifts - i.e. in the attractive force regime - in FM mode in ultrahigh vacuum we measure nanoparticle heights which are over 50 % larger than those measured using conventional ("repulsive mode") tapping mode imaging in air. A similar difference in nanoparticle height is observed for attractive mode imaging in air. For nanoparticles adsorbed on 200 nm thick oxide layers, force-distance (F(z)) spectra (measured in FM mode) comprise both a van der Waals component with the conventional power law (1/z2) dependence and a strong electrostatic force which is best fitted using a logarithmic function of the form ln(1/z).
Orientational Aspects of Antibody Immobilization and Immunological Activity on Quartz Crystal Microbalance Electrodes

Abstract The resonant frequency shift of a quartz crystal microbalance (QCM) has been used to monitor the immobilization of immunoglobulin G (IgG) and anti-IgG antibodies onto unmodified and modified gold QCM electrodes. IgG and anti-IgG antibodies have been immobilized onto the gold QCM surfaces by four separate methods. First, the antibodies were immobilized directly onto unmodified gold QCM surfaces by physical adsorption. Second, 12-mercaptododecan-1-ol was reacted with the gold surface, and after reaction with bromoacetic acid, the antibodies were coupled to the thiolated surface using a water soluble carbodiimide hydrochloride andN-hydroxysuccinimide. Third, the antibodies were modified by the direct attachment of thiol groups using 2-iminothiolane and subsequently immobilized onto the gold surface. Fourth, the gold QCM surface was modified by the direct adsorption of Protein A, followed by antibody adsorption. Physical adsorption of the antibodies onto gold QCM electrodes resulted in 30% more bound antibody compared with the covalent attachment and Protein A immobilization methods. Atomic force microscopy (AFM) images of adsorbed IgG onto gold-coated mica revealed the antibodies to be aggregated and randomly distributed on the surface. The immobilized receptor layers, prepared by the above four procedures, were allowed to interact with their biospecific partner species. The resulting QCM frequency shifts were used to evaluate both the orientational aspects of antibody immobilization and immunological activities of the immobilized layers. Receptor layers formed by the immobilization of antibodies onto thiolated QCM electrodes did not increase the amount of antibody subsequently bound compared with receptor layers prepared by direct physical adsorption of antibodies. Receptor layers of thiolated antibodies yielded varied immunological activities. The Protein A coupling layer between the antibody receptor layer and gold QCM surface facilitated subsequent antibody binding.
Ant Colony Approach to Continuous Function Optimization

An ant colony optimization framework has been compared and shown to be a viable alternative approach to other stochastic search algorithms. The algorithm has been tested for variety of different benchmark test functions involving constrained and unconstrained NLP, MILP, and MINLP optimization problems. This novel algorithm handles different types of continuous functions very well and can be successfully used for large-scale process optimization.
p-TSA Catalyzed Synthesis of 2,4,5-Triarylimidazoles from Ammonium Heptamolybdate Tetrahydrate in TBAI

A one-pot synthesis of 2,4,5-trisubstituted imidazoles from 1,2-diketone or α-hydroxy ketone, aldehyde and ammonium heptamolybdate tetrahydrate in an inexpensive and readily available ionic liquid, tetrabutylammonium iodide (TBAI) in molten state using catalytic amounts of p-TSA has been described.
Synthesis of Nearly Monodisperse Iron Oxide and Oxyhydroxide Nanocrystals

Uniform magnetite, hematite, and goethite nanocrystals were prepared through an attractive method based on an oleic acid/alcohol/water system. By adjusting the synthetic parameters (base concentration, alcohol content, categories of alcohols, etc.), the controlled synthesis of uniform magnetite, hematite, and goethite nanocrystals can be easily achieved. Detailed investigations on the effect of the experimental parameters on the morphology of the final products and the phase transitions among the magnetite, hematite, and goethite phases were carried out. Finally, a method of doping other metal ions into magnetite was developed and the magnetic properties of magnetite doped with different metal elements were studied.
Molybdenum-doped indium oxide transparent conductive thin films

We developed a novel transparent conductive film, molybdenum-doped indium oxide (IMO). Using normal thermal reactive evaporation without any special treatments, IMO films have been prepared on normal glass microscope slides at about 350 °C with electrical resistivity of 1.7×10−4 Ω cm, mobility over 100 cm2 V−1 s−1, and an average spectral transmittance in the visible region over 80%. From x-ray photoelectron spectroscopy and x-ray diffraction spectra of the IMO films, it is confirmed that the lattice of IMO is the same as that of In2O3 of cubic bixbyite structure, Mo6+ substitutes for In3+ in In2O3, and there are no new compounds in IMO. The valence difference of 3 between Mo6+ and In3+ is of great advantage to the IMO film with high conductivity and high transparency simultaneously.
Caught at a Crossroads: Secondary Principals’ Perceptions of Change Agentry within Two Paradigms of Education

Caught at a Crossroads: Secondary Principals’ Perceptions of Change Agentry within Two Paradigms of Education Raymond Delgado Doctor of Education, 2019 University of Redlands Advisor: James Valadez, Ph. D. Secondary school principals increasingly face the challenge of working in the space between the existing, obsolete paradigm of education (standardized testing and accountability) and the paradigm that has yet to come into existence (i.e., a radically different way of thinking about education as a social system). Principals continue to be held accountable for increasing student achievement (based on continued use of assessment tools that are inadequate to prepare students for the realities of the 21st Century) while implementing a paradigm that does address realities for the 21st Century. Such a paradigm emphasizes cognitive development where thinking, through reciprocal processes of listening, speaking, reading, writing, and viewing have primacy (i.e., providing opportunities for young people to learn how to think rather than being told what to think as opposed to the emphasis in the traditional transmissive, standardized assessment and accountability paradigm). Thus, principals are caught at the crossroads between a paradigm based on an outdated understanding of achievement and a paradigm based on understanding equity, access, technology, and opportunity gaps caused by societal injustices traditionally advantaging Whites while disadvantaging African Americans, Hispanic Americans and Native Americans. The purpose of my study was to understand secondary principals’ perceptions regarding change agentry as it relates to those who viewed change agentry as paradigmatic (meaning a change in leadership, assessment, curriculum, and the definition of achievement) from those who seek piecemeal changes and do not recognize a need for a paradigmatic change. TWO PARADIGMS OF EDUCATION vi All participants spoke of a paradigmatic change, but perceptions and beliefs shared by participants suggest it is not yet understood. TWO PARADIGMS OF EDUCATION vii
A unified theory of free burning arcs, cathode sheaths and cathodes

A theoretical method of predicting properties of free burning arcs and their cathodes is presented in a unified treatment. The method combines a one-dimensional model of the non-equilibrium plasma sheath adjacent to the cathode and a two-dimensional model for the arc column and the solid cathode. Two internal boundaries divide the arc-cathode domain into an arc region, a sheath region and a cathode region. The internal boundary conditions are adjusted during the iteration procedure to satisfy the energy conservation and current continuity equations. The effective resistance of the cathode sheath region is obtained from the sheath calculation assuming charge transport using an ambipolar diffusion approximation. No assumptions are made as to the distributions of, current density and temperature at the cathode surface. The model accounts for cathode surface effects and assumes that the cathode is a thermionic emitter. Material functions such as the thermal and electrical conductivities of the arc plasma and cathode are required as input parameters. Predictions are made, for any given arc current and cathode configuration, of the temperature and current density distributions in the arc and the cathode. Information is also provided about sheath properties. The results from a calculation for 200 A arc burning in argon with a thoriated tungsten cathode are in good agreement with the experimental measurements of the arc column and cathode surface temperatures and the arc voltage.
Reductions of Benzene Derivatives Whose Benzylic Positions Bear Oxygen Atoms under Mild Conditions

Reductions of compounds whose benzylic positions bear O-atoms, such as benzyl alcohol, dibenzyl ether, styrene oxide, benzaldehyde, acetophenone, and benzophenone, to the corresponding non-conjugated dienes were performed by using t-BuOH, Li, and gaseous NH3 in THF at room temperature. In these reductions, it was observed that the functional groups at benzylic positions were reduced first.
Ethyl 3-{2-[(3-Methyl-1H-indol-2-yl)carbonyl]­hydrazinylidene}­butanoate

The title compound, ethyl 3-{2-[(3-methyl-1H-indol-2-yl)carbonyl]hydrazinylidene} butanoate (3), was prepared via reaction of 3-methyl-1H-indole-2-carbohydrazide (1) and ethyl 3-oxo­butanoate (2) under reflux. The structure of the synthesized compound was assigned on the basis of elemental analysis, IR, 1H-NMR, mass spectral and X-ray data.
Screening and atomic-scale engineering of the potential at a topological insulator surface

The electrostatic behavior of a prototypical three-dimensional topological insulator Bi$_2$Se$_3$(111) is investigated by a scanning tunneling microscopy (STM) study of the distribution of Rb atoms adsorbed on the surface. The positively charged ions are screened by both free electrons residing in the topological surface state as well as band bending induced quantum well states of the conduction band, leading to a surprisingly short screening length. Combining a theoretical description of the potential energy with STM-based atomic manipulation, we demonstrate the ability to create tailored electronic potential landscapes on topological surfaces with atomic-scale control.
The preservation of spent brewers' grains by the application of intermediate moisture food technology

Spent brewers' or distillers' grains are normally disposed of either in the wet form, in which they spoil rapidly, or after drying, which is costly. Alternatively, the storage life of wet grains may be extended by ensiling, which involves on-farm control and equipment. This investigation examines the preservation of spent grains by lowering the water activity of the material using molasses and further stabilising the mixture by incorporating an anti-mycotic agent. Investigations at both laboratory-scale and pilot-scale are reported culminating in the successful stabilisation of the wet grains by the incorporation of 30% of beet molasses and 0.3% of potassium sorbate into the grains after preliminary centrifugation. For effective preservation the stabilised grains should be consolidated in plastic bags followed by closing to leave the minimum possible headspace in the bags.
Accurate Calculation of Hydration Free Energies Using Macroscopic Solvent Models

A method and parametrization scheme which allow fast and accurate calculations of hydration free energies are described. The solute is treated as a polarizable cavity of a shape defined by the molecular surface, containing point charges at the location of atomic nuclei. Electrostatic contributions to solvation are derived from finite difference solutions of the Poisson equation (FDPB method). Nonpolar (cavity/van der Waals) energies are added as a surface area dependent term, with a single surface tension coefficient (γ) derived from hydrocarbon solubility in water. Atomic charges and radii are obtained by modifying existing force-field or quantum mechanically-derived values, by fitting to experimental solvation energies of small organic molecules
Molecular orbital calculations to describe microbial reductive dechlorination of polychlorinated dioxins

Ab initio restricted Hartree Fock and density functional theory (DFT), as well as semiempirical Austin model 1 and parametrization method 3 molecular orbital calculations were carried out for a range of chlorinated dioxin molecules to obtain molecular descriptors such as HOMO–LUMO gaps (HOMO = highest occupied molecular orbital, LUMO = lowest unoccupied molecular orbital) and partial atomic charges. The HOMO–LUMO gap is an indicator of stability in a molecule: the larger the gap the greater the stability of the molecule toward further reaction. These calculations indicate that with increasing extent of chlorination, the gap decreases. The observed charge pattern shows that carbon atoms in the peri (1,4,6,9) ring positions have a partial negative charge while those in the lateral (2,3,7,8) position have a partial positive or small partial negative charge. The descriptors, from the more precise DFT method, were used to rationalize experimental observations of dechlorination of dioxins. Reductive dechlorination pathways from two different experimental studies were examined using partial charges and estimated Gibbs free energy of dechlorination. In both experimental studies, highly thermodynamically favorable and less thermodynamically favorable pathways were observed. For a given chlorinated dioxin, when more than one degradation pathway was possible, dechlorination in the most thermodynamically favored pathway occurred at the most positively charged carbon atom in the ring, which was usually a lateral carbon atom. These results are discussed in light of a possible mechanism for reductive dechlorination.
Low Biomass Yield Activated Sludge: A Review

The activated sludge process is common for the treatment of wastewater. The process uses a mixed culture of microorganisms that degrade the wastewater aerobically producing carbon dioxide, water and new biomass. Some of the biomass produced is recycled and the rest requires disposal. Changing legislation, rising costs and increasing sludge production have caused a shift in emphasis from volume of wastewater turnover and maximal BOD removal to minimisation of the biomass produced. Low to zero yields are possible by extended aeration type processes and raising process operating temperature but these involve large energy inputs. Manipulation of the activated sludge process to promote the growth of protozoa, nematodes, rotifers or oligochaeta reduces biomass production by predation of the microorganisms. Promotion of microorganism species that have a high maintenance energy by the provision of support matrices or increasing sludge retention time has the potential to prevent biomass accumulation. Uncoupling of.
Pharmaceutical use of galactomannans

The pharmaceutical use of galactomannans from different sources, commercial and noncommercial, has been extensively studied over the past decade. Galactomannans show potential in the global trend towards the use of more plant-based products for ecological motives, and their production and application do not cause pollution or disturb the ecosystem. There is a variety of galactomannan sources and various pharmaceutical forms of application, such as tablets or capsules, hydrogels and films. Besides the simple use as inert excipient this polysaccharides play role in the modification of drug release, especially in colonic environmental, as a matrix or coating material.
BIODIESEL PRODUCTION FROM PALM OIL USING HOMOGENEOUS CATAYST SYSTEM

Due to the depletion of petroleum reserves and environmental concern, biodiesel has emerged as one of the most potential energy to replace petroleum. It is a renewable, biodegradable and non-toxic fuel which can be easily produced through transesterification. Transesterification of palm oil with methanol has been studied in a homogenous catalyst system using different catalysts (CaCO 3 , SrCO 3 and BaCO 3 ). The effects of concentration catalyst (0.25 %w/w-1.5 %w/w) and molar ratio of methanol to oil (3:1-21:1) on biodiesel yield and conversion of FFA to FAME was investigated. From this study, SrCO 3 gave better yields of FAME while CaCO 3 gave better conversion of FFA to FAME. The lowest yield of FAME was recorded at catalyst concentration of 0.25 %w/w while the highest yield of FAME was at 1.25 %w/w. The lowest conversion of FFA to FAME was at 0.25 %w/w and the highest conversion at catalyst concentration of 0.75 %w/w. For the molar ratio of methanol to oil, the minimum yield of FAME at 21: while the maximum yield of FAME was obtained at 3:1. The minimum conversion of FFA to FAME was recorded at 3:1 molar ratio methanol to oil. However, maximum conversion was recorded at 15:1 molar ratio methanol to oil. This study revealed that biodiesel was successfully reduced 52.3 % opacity level of smoke emission by diesel engine that operated with petroleum diesel.
Comparative Molecular Field Analysis of Compounds with CYP2A5 Binding Affinity

Sixteen planar coumarin type substrates and inhibitors of cyto-chrome P4502A5 (CYP2A5) were analyzed using the Comparative Molecular Field Analysis (CoMFA) method [1]. The analysis was carried out using traditional steric and electrostatic fields, the energy of the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO), dipole moment and LUMO as a 3-D field (square of the wave function). The highest cross-validated r2-value (q2), 0.741, was obtained (five PLS components) when steric and electrostatic fields were used together. However, when LUMO field or energy was included in the analyses, q2-values decreased (0.723 and 0.724, respectively) and the required number of PLS components also decreased to three. In this case the LUMO field most probably reflects structural information not shown in traditional fields. CoMFA contour maps emphasized the importance of the ligands' lactone structure, together with the methoxy group of methoxsalen, for high CYP2A5 binding affinity.
Numerical Simulation of Condensation of Upward Flow in a Vertical Pipe

A transient three-dimensional volume of fluid (VOF) simulation on condensation of upward flow of wet steam inside a 12 mm i.d. vertical pipe is presented. The effect of gravity and surface tension are taken into account. A uniform wall heat flux have been fixed as boundary conditions. The mass flux is m=130∼6000 kg m−2 s−1 and the turbulence inside the vapor phase and liquid phase have been handled by Reynolds Stress (RS) model. The vapor quality of fluid x=0∼0.4. The numerical simulation results show that in all the simulated conditions only the bubbly flow, slug flow, churn flow and annular flow are observed, in addition the results of flow pattern are in good agreement with the regime map from Hewitt and Roberts. The typical velocity field characteristic of each flow pattern and the effect of velocity field on heat transfer of condensation are analyzed. It can be found that only slug flow has an obvious local eddy around the slug gas in all simulated flow patterns. The trend of heat transfer coefficients rises throughout with the increase of vapor quality for all simulated conditions, which is good agreement with the correlation from Boyko and Kruzhilin.Copyright © 2014 by ASME
JSS FOCUS ISSUE ON PRINTABLE FUNCTIONAL MATERIALS FOR ELECTRONICS AND ENERGY APPLICATIONS Controlling Inkjet Fluid Kinematics to Achieve SOFC Cathode Micropatterns

Drop-on-demand inkjet printing - a mask-less, fine write, and high throughput technique - is attractive for fabricating miniature ceramicdevices.Inthisstudy,highquality,fine-featuredsolidoxidefuelcell(SOFC)cathodemicropatternsweredemonstratedusing inkjet printing. The influence of the droplet kinematic properties on final drop deposition was studied by adjusting ink temperature and droplet velocity to obtain a wide range of Weber and Z values, i.e. 0 35 printing defects from splashes and satellites were present. At Weber < 35 the droplets coalesced into uniform, round circles without splashes or satellite defects. Defect-free printing was essential toward achieving uniform micropatterens such as micro dot arrays or micro lines which are on the scale of 100 microns or less. © The Author(s) 2015. Published by ECS. This is an open access article distributed under the terms of the Creative Commons Attribution Non-Commercial No Derivatives 4.0 License (CC BY-NC-ND, http://creativecommons.org/licenses/by-nc-nd/4.0/), which permits non-commercial reuse, distribution, and reproduction in any medium, provided the original work is not changed in any way and is properly cited. For permission for commercial reuse, please email: oa@electrochem.org. [DOI: 10.1149/2.0031504jss] All rights reserved.