Miracle-dz/UniFAR-FTUs huggingface dataset:
Production of lipase from Geotrichum sp and adsorption studies on affinity resin

There is a growing interest in microbial lipase production due to its great potential for industrial applications such as food additives, industrial reagents and stain removers, as well as for medical applications. Specially for medical applications a high degree of purity is required, which is accomplished with high resolution chromatographic techniques. Affinity chromatography is considered a very high resolution chromatographic technique. In this work the adsorption isotherms and kinetics of the adsorption of lipase from Geotrichum sp on biospecific resin were determined. The resin was prepared using EAH sepharose 4B gel (Pharmacia), made to react with oleic acid as the specific ligand.The lipase was produced in a five-liter fermenter, with both complex and synthetic media. Fermentation conditions were a temperature of 30°C, an aeration of 1VVM and an agitation of 400 rpm. Maximum lipase activity was around 28 U/ml after 10 hours of fermentation for the complex medium. The kinetic model and parameters were determined by dynamic fitting to experimental results using the fourth-order Runge-Kutta method.
Low-temperature aqueous alteration of crystalline pyrochlore: correspondence between nature and experiment

Abstract Pyrochlore has been considered as a waste form to immobilize high-level nuclear waste such as excess weapons-grade plutonium. In order to study the aqueous stability of pyrochlore, we have carried out hydrothermal experiments with a natural microlite (Nb + Ta > 2Ti; Ta ≥ Nb) at 175°C in a neutral and acidic solution for 14 days. The starting material and the experimental products were studied by electron microprobe, backscattered electron (BSE) imaging, powder infrared (IR) and micro-Raman spectroscopy, and powder X-ray diffractrometry (XRD). The microlite has small U (~200 ppm) and Th (~ 800 ppm) contents and is crystalline. The hydrothermal treatment in a solution containing 1 mol/l HCl and 1 mol/l CaCl2 causes the partial replacement of the microlite (up to ~10 mm) by a new pyrochlore phase. This new phase is characterized by a larger unit-cell volume and contains a large number of vacancies at the A site (A = Ca, Na) as well as anion vacancies, molecular water, and possibly OH groups. Analyses of the experimental fluid further revealed that U was also selectively lost to the solution. Treatment in pure water did not produce reaction zones detectable by BSE imaging or powder XRD. However, significant spectral changes in powder IR spectra of the reaction product and the detection of Na and Ca in the solution indicate that the microlite has also reacted in pure water. The experimental alteration features bear a remarkable resemblance to those seen in naturally altered microlite samples, suggesting that short-term experimental results can be applied to natural systems and vice versa in order to evaluate the long-term stability of a pyrochlore waste form.
Nitrate-Controlled Anaerobic Oxidation of Pyrite by Thiobacillus Cultures

Nitrate-dependent pyrite oxidation is an important process as it may prevent pollution by nitrate from agriculture. Anaerobic oxidation of pyrite with nitrate as an electron acceptor was studied in cultures of Thiobacillus denitrificans and Thiobacillus thioparus. Both strains reduced nitrate, with pyrite added as sole electron donor, but T. thioparus reduced nitrate to nitrite only. Accumulation of nitrite, however, was prevented in co-cultures of T. denitrificans and T. thioparus. Furthermore, pyrite oxidation rates were dependent on pyrite pretreatment, which results in different specific surface areas of pyrite. Initial nitrate concentration or pyrite origin did not affect the pyrite oxidation rate.
A comparative study of the xDH-PBE0 and DSD-PBEPBE-D3BJ doubly hybrid density functionals

ABSTRACT We present here a comparative study of the xDH-PBE0 and DSD-PBEPBE-D3BJ doubly hybrid (DH) functionals, which follow two different kinds of implementations. Emphasis has been laid on examining the fractional charge behaviours in relation to delocalisation errors of approximate functionals. Results on using frontier orbital energies in predicting ionisation potentials, electron affinities and fundamental gaps, energies along the minimum energy path for the hydrogen-abstraction reaction of Cl + HCH3 → HCl + CH3, as well as the optimised bond length alternations in polyacetylenes are presented, which clearly demonstrate the superiority of the DH functionals over the conventional functionals, in particular, the usefulness of the xDH-PBE0 functional.
Thermal Degradation Kinetics of Epoxy/Organically Modified Montmorillonite Nanocomposites

Nanocomposites based on a commercial epoxy resin and organically modified montmorillonites (OMMTs), containing 5 and 10 phr OMMT, were prepared and characterized. Poly(oxypropylene) diamine (Jeffamine D400) and octadecylamine were used as organic modifiers. Another poly(oxypropylene) diamine (Jeffamine D230) was used as a curing agent. The thermal degradation kinetics of the neat resin system and nanocomposites were investigated by thermogravimetric analysis. The dispersion of silicate layers within the crosslinked epoxy matrix was verified by transmission electron microscopy. The activation energy of degradation for the investigated systems was determined by the isoconversional Kissinger-Akahira-Sunose method. The thermal behavior of the neat resin systems and nanocomposites was modeled with an empirical kinetic model. The influence of organic modifiers and the OMMT loading on the thermal stability of the nanocomposites was discussed.
An Investigation of the Cubic-Hexagonal Transition in Barium Titanate

Normal perovskite-type barium titanate may be converted to the hexagonal polymorph by firing in a hydrogen atmosphere at 1330°C, 130° lower than that previously reported for firing in air. With suitable additives such as MnCO3 the conversion begins at temperatures as low as 1100°C. Conversion is inhibited by a number of impurities, especially Si, Fe and Sr, such as are present in barium titanate of commercial quality. The effect of atmospheres of hydrogen and oxygen on the rate of reconversion to the cubic polymorph has also been studied. In hydrogen this reaches a peak rate at about 1200°C, while in oxygen it rises continuously. All the phenomena associated with the transition appear to be compatible with a proposed hypothesis about the dependence of free energy on vacancy concentration. The hexagonal polymorph has a permittivity of about 440 and a temperature coefficient of +0.0028 (deg C)-1.
Numerical Investigation of Sea Salt Aerosol Size Bin Partitioning in Global Transport Models: Implications for Mass Budget and Optical Depth

In this study the importance of sea salt aerosol (SSA) size representation in a global transport model is investigated. For this purpose the Navy Aerosol Analysis and Prediction System (NAAPS) model is employed in a number of SSA simulations. A new dry deposition velocity parameterization is implemented into NAAPS in order to more physically represent deposition processes in the model. SSA size distribution is divided into size bins using two different partition procedures: the previously used iso-log method and the iso-gradient method, which relies on size-dependence of deposition processes. The global SSA simulations are analyzed in terms of the total sea salt mass and the average SSA optical thickness. The results indicate that there is a large dependence of the total mass and average aerosol optical depth on the number of size bins used to represent the aerosol size distribution. The total SSA mass is underestimated by 20% if 2 instead of 15 (reference) size intervals are used. The average aerosol optical depth underestimation is even higher and reaches over 35%. Such large differences can have substantial implications on the accuracy of SSA radiative forcing simulations in climate models. A comparison of the two division procedures shows that the simulations with the iso-gradient intervals are more accurate than the iso-log ones if at least 6 size bins are used. This result indicates that the more physically based division scheme can offer better performance and reduce computational cost of global aerosol transport models.
Work flexibility as a mediator of the relationship between work–family conflict and intention to quit

Abstract In a sample of 243 women from a Midwestern healthcare organization, we found that the work-to-family interference (WIF) was positively related to intentions to quit. Significant relationships were found among work flexibility, WIF, and intention to quit. This relationship was supported, allowing us to conclude that employees who perceive personal control and autonomy in their work environment (as defined by how, when and where they work) will report lower levels of WIF and intentions to quit. The implications of these findings on future research and organizational practice are discussed.
Cu(II) complex formation with pentaethylenehexamine: determination of stability constants by the ligand displacement method

* corresponding author. e-mail: norkus@ktl.mii. lt Cu(II) ions form 1 : 1 and 1 : 2 complexes with pentaethylenehexamine (penta) (pH 7), depending on penta excess. The spectrophotometric method of ligand displacement was applied for determining the stability constant of these complexes, using EDTA as a com­ petitive ligand. The results are in agreement with the 1 : 1 and 1 : 2 stoichiometry of the complexes, namely Cupenta2+ and Cupenta2 2+, the stability constant logarithms being 21.3 and 29.5, respectively. The latter complex is one of the most stable known copper(II) com­ plexes.
Simulation of lean NOx trap performance with microkinetic chemistry and without mass transfer.

A microkinetic chemical reaction mechanism capable of describing both the storage and regeneration processes in a fully formulated lean NO{sub x} trap (LNT) is presented. The mechanism includes steps occurring on the precious metal, barium oxide (NO{sub x} storage), and cerium oxide (oxygen storage) sites of the catalyst. The complete reaction set is used in conjunction with a transient plug flow reactor code to simulate not only conventional storage/regeneration cycles with a CO/H{sub 2} reductant, but also steady flow temperature sweep experiments that were previously analyzed with just a precious metal mechanism and a steady state code. The results show that NO{sub x} storage is not negligible during some of the temperature ramps, necessitating a re-evaluation of the precious metal kinetic parameters. The parameters for the entire mechanism are inferred by finding the best overall fit to the complete set of experiments. Rigorous thermodynamic consistency is enforced for parallel reaction pathways and with respect to known data for all of the gas phase species involved. It is found that, with a few minor exceptions, all of the basic experimental observations can be reproduced with these purely kinetic simulations, i.e., without including mass-transfer limitations. In addition to accounting for normal cycling behavior, the final mechanism should provide a starting point for the description of further LNT phenomena such as desulfation and the role of alternative reductants.
On the scaling of turbulence in a high Reynolds number tidal flow

Abstract Data from an energetic tidal flow are used to investigate the appropriateness of the classical scaling of wall turbulence for very high Reynolds numbers and fully rough conditions. The boundary layer occupied the entire channel depth and the Reynolds numbers were several orders of magnitude larger than typically attained in the laboratory. Profiles of the mean velocity, turbulence quantities and spectra exhibit consistencies with the wall-similarity hypothesis and the attached-eddy model, as well as the universality of the near-wall turbulence structure for geophysical flows. The wall-normal velocity spectra and intensities near the free surface are also strongly attenuated at low wavenumbers, consistent with the constraints imposed by any boundary which may be approximated as a plane slip surface. The results can be used to inform the development of turbulence inflow models for assessing the dynamic loading on tidal turbines and the layout of tidal energy farms.
Global stability and nonlinear dynamics of wake flows with a two-fluid interface

Abstract A framework for the computation of linear global modes, based on time stepping of a linearised Navier–Stokes solver with an Eulerian interface representation, is presented. The method is derived by linearising the nonlinear solver Basilisk, capable of computing immiscible two-phase flows, and offers several advantages over previous, matrix-based, multi-domain approaches to linear global stability analysis of interfacial flows. Using our linear solver, we revisit the study of Tammisola et al. (J. Fluid Mech., vol. 713, 2012, pp. 632–658), who found a counter-intuitive, destabilising effect of surface tension in planar wakes. Since their original study does not provide any validation, we further compute nonlinear results for the studied flows. We show that a surface-tension-induced destabilisation of plane wakes is observable which leads to periodic, quasiperiodic or chaotic oscillations depending on the Weber number of the flow. The predicted frequencies of the linear global modes, computed in the present study, are in good agreement with the nonlinear results, and the growth rates are comparable to the disturbance growth in the nonlinear flow before saturation. The bifurcation points of the nonlinear flow are captured accurately by the linear solver and the present results are as well in correspondence with the study of Tammisola et al. (J. Fluid Mech., vol. 713, 2012, pp. 632–658).
Uncertainty of variance component estimates in nested sampling: a case study on the field‐scale spatial variability of a restored soil

We studied the variation of soil properties on a 6‐ha artificial catchment constructed near Cottbus, Germany, to investigate processes of initial ecosystem genesis. We wanted to evaluate whether spatial auto‐correlation patterns could be identified 3 years after site construction. Topsoil was sampled at 192 locations using a balanced nested design involving six spatial scales (0.2 to 60 m) and analysed for particle size, organic matter content, pH, soluble P and various fractions of selected metals. Variance components were estimated by residual maximum likelihood. The uncertainty of variance estimates was characterized by the Fisher Information matrix and likelihood joint confidence regions. The latter approach was used for the first time to characterize uncertainties of variance estimates in spatial nested sampling. Likelihood ratio tests showed that all variables were spatially auto‐correlated but the allocation of the variance to specific spatial scales was highly uncertain. For most variables, at least one variance component could not be estimated precisely because the profile likelihood was either flat or the maximum lay on the boundary of the parameter space. Uncertainty estimates derived from the Fisher Information matrix either could not be computed or were unrealistic in these cases. Likelihood joint confidence regions gave more realistic uncertainty estimates. Joint confidence regions for accumulated variance components showed that the shape of the estimated variograms was poorly defined for most variables. Simulations indicated that poor identification of variance components might be a general problem of nested sampling surveys, which has been under‐estimated in the past. Hence, our work provides some incentive for re‐examining the statistical properties of the methodology.
Gravitational Tempering in Colloidal Epitaxy To Reduce Defects Further

Less-defective colloidal crystals can be used as photonic crystals. To this end, colloidal epitaxy was proposed in 1997 as a method to reduce the stacking defects in colloidal crystals. In this method, face-centered cubic (fcc) (001) stacking is forced by a template. In fcc (001) stacking, in contrast to fcc {111} stacking, the stacking sequence is unique, and thus the stacking fault can be avoided. Additionally, in 1997, an effect of gravity that reduces the stacking disorder in hard-sphere (HS) colloidal crystals was found. Recently, we have proposed a gravitational tempering method based on a result of Monte Carlo (MC) simulations using the HS model; after a colloidal crystal is grown in a relatively strong gravitational field, the defects can be reduced by decreasing the gravity strength and maintaining it for a period of time. Here, we demonstrate this method using MC simulations with a programmed gravitation. The dramatic disappearance of defect structures is observed. Gravitational tempering can complement gravitational annealing; some defect structures that accidentally remain after gravitational annealing (keeping the colloidal crystal under gravity of a considerable constant strength) can be erased.
Non-Wood Fiber as an Alternative to Wood Fiber in Chinas Pulp and Paper Industry

Summary The pulp and paper industry in China has been growing rapidly as the nation's population and economy have grown. As a result, there has been a huge demand for pulp and paper raw materials. China has a long tradition for using non-wood raw materials for pulp and paper due to its limited forest resources and rich supply of agricultural residues and non-wood plants. Agricultural residues, such as rice straw and wheat straw, are traditional raw materials for China's paper industry. Massive plantation of bamboo provides an increasingly important source of raw material for pulp and paper. Problems with non-wood fiber include collection and transportation, storage and handling, washing, bleaching, papermaking, and chemical recovery. Small mills, primary users of non-wood fiber, are typically deficient in pollution control and subject to government closure. This paper reviews non-wood fibers commonly used in China's pulp and paper industry. By increased knowledge of use of non-wood fibers, wood suppliers can plan for access to the growing Chinese market.
Real-time gait metric estimation for everyday gait training with wearable devices in people poststroke

Abstract Hemiparetic walking after stroke is typically slow, asymmetric, and inefficient, significantly impacting activities of daily living. Extensive research shows that functional, intensive, and task-specific gait training is instrumental for effective gait rehabilitation, characteristics that our group aims to encourage with soft robotic exosuits. However, standard clinical assessments may lack the precision and frequency to detect subtle changes in intervention efficacy during both conventional and exosuit-assisted gait training, potentially impeding targeted therapy regimes. In this paper, we use exosuit-integrated inertial sensors to reconstruct three clinically meaningful gait metrics related to circumduction, foot clearance, and stride length. Our method corrects sensor drift using instantaneous information from both sides of the body. This approach makes our method robust to irregular walking conditions poststroke as well as usable in real-time applications, such as real-time movement monitoring, exosuit assistance control, and biofeedback. We validate our algorithm in eight people poststroke in comparison to lab-based optical motion capture. Mean errors were below 0.2 cm (9.9%) for circumduction, −0.6 cm (−3.5%) for foot clearance, and 3.8 cm (3.6%) for stride length. A single-participant case study shows our technique’s promise in daily-living environments by detecting exosuit-induced changes in gait while walking in a busy outdoor plaza.
Clinical Factors for Predicting Neurophysiological Improvements Upon Extension and Flexion in Cervical Spondylotic Myelopathy Patients: A Retrospective Cohort Study

Zhengran Yu Sun Yat-sen University First A liated Hospital Jiacheng Chen Sun Yat-sen University First A liated Hospital Xing Cheng Sun Yat-sen University First A liated Hospital Zhiyuan Zou Sun Yat-sen University First A liated Hospital Dingxiang Xie Sun Yat-sen University First A liated Hospital Yuguang Chen Sun Yat-sen University First A liated Hospital Xuenong Zou Sun Yat-sen University First A liated Hospital Xinsheng Peng (  pengxs66@yahoo.com ) Sun Yat-sen University First A liated Hospital https://orcid.org/0000-0002-6192-5635
Pyrolytic Trifluoromethylation of [76]‐, [78]‐, [84]‐, and Aza[60]Fullerenes with Silver Trifluoroacetate; Evidence for Coordination of Fullerenes to Silver

Abstract Pyrolytic trifluoromethylation of [76], [78], [84], and aza[60]fullerenes with silver trifluoroacetate at 300°C results in extensive polyaddition of up to 18, 18, 20 and 20 CF3 groups, respectively. In contrast to trifluoromethylation of [60]‐ and [70]fullerenes that give a full range of derivatives ranging upwards from C n (CF3)2, [76]‐, [78]‐, and [84]‐fullerenes only give C n (CF3)6‐18 derivatives, largely in the 10–12 CF3 range; reaction with [76]fullerene is accompanied by formation of C60(CF3)6 attributed to cage fragmentation. For aza[60]fullerene the hexa‐addition level dominates, in contrast to its other reactions which give predominantly penta‐addition products. All the compounds showed peaks at 1256±2 and 1180–1190 cm−1, due to the CF3 group, and peaks in this region are shown also by the soluble extract obtained on trifluoromethylation of nanotubes. As in trifluoromethylation of [60]‐ and [70]‐fullerenes, the products obtained initially are involatile, attributed to formation os silver complexes; these are decomposed on subsequent solution in toluene. Mixed isomeric trifluoromethylated C60F8 derivatives viz. C60F7CF3, C60F6(FG3)2, C60F5(CF3)3 and C60F4(CF3)4, and C60F4CF3CF2CF3 (a C60F6 derivative) have been isolated from fluorination of [60]fullerene with MnF3/K2NilF6 at 510°C. *Deceased
Ischemic stroke and depression

Abstract Previous studies of depression after stroke have reported widely variable findings, possibly due to differences between studies in patient characteristics and methods for the assessment of depression, small sample sizes, and the failure to examine stroke-free reference groups to determine the base rate of depression in the general population. In an effort to address certain of those methodologic issues and further investigate the frequency and clinical determinants of depression after stroke, we administered the Structured Interview Guide for the Hamilton Depression Rating Scale (SIGH–D) and neurological, neuropsychological, and functional assessments to 421 patients (age = 71.5 ± 8.0 years) 3 months after ischemic stroke and 249 stroke-free control subjects (age = 70.8 ± 6.7 years). We required a SIGH–D total score > 11 for the identification of depression. We found that depression was less frequent (47/421 patients, or 11.2%, and 13/249 control subjects, or 5.2%), less severe, and less persistent in our stroke cohort than previously reported, possibly due to the underrepresentation of patients with a premorbid history of affective illness. Depression was associated with more severe stroke, particularly in vascular territories that supply limbic structures; dementia; and female sex. SIGH–D item analyses suggested that a reliance on nonsomatic rather than somatic symptoms would result in the most accurate diagnoses of depression after ischemic stroke. (JINS, 2003, 9, 429–439.)