Miracle-dz/UniFAR-FTUs huggingface dataset:
Comparative Studies on Cellulolytic Enzyme Lignin and Milled Wood Lignin of Sweetgum and Spruce

Milled wood lignin (MWL) and Cellulolytic enzyme lignin (CEL) were isolated from the same batch of ball milled sapwood of sweetgum and Norway spruce. Ball milling decreased the molecular weight and increased the -carbonyl and the phenolic-hydroxyl content of lignin. Thus, the content of these functional groups in the original lignin in wood is less than that of isolated MWL and CEL. Compared to MWL, CEL of each species was very similar in elemental composition and both UV and IR spectra. A slightly greater extent of condensation and, in the case of sweetgum, a slightly smaller ratio of syringylto guaiacyl-propane units were found in MWL than in CEL. This indicates probable structural differences in lignin in various regions of wood cell walls. Despite these small differences, however, we conclude that MWL is adequately representative of the total lignin in wood but CEL is preferable for future studies of lignin structure because it is more representative of the total lignin in wood and can be obtained in good yield with less degradation due to ball milling.
Theoretic-information entropies analysis of nanostructures: ab initio study of PAMAM precursors and dendrimers G0 to G3

Information theory in conjugated and in Hilbert spaces is employed to analyse the growing behaviour of nanostructures. Shannon entropies in position and momentum spaces require costly and time-consuming computations as the size of the molecules increases in contrast with information entropies in Hilbert space, which are shown to be highly advantageous for analysing large molecules. In this work, ab initio electronic structure calculations at the Hartree–Fock (HF), MP2 and B3LYP levels of theory were performed to analyse the initial steps towards growing nanostructured molecules of polyamidoamine (PAMAM) dendrimers, starting from the monomers, dimers, trimers and tetramers up to generations G0 (with 84 atoms), G1 (228 atoms), G2 (516 atoms) and G3 (1092 atoms). This was achieved by using selected physical descriptors such as the radius of gyration, the asphericity factor, the moments of inertia, the dipole moments, the total energies and chemical reactivity indices such as the hardness, softness and the electrophilicity index at the HF/3-21G* level of theory. For the chemical indices, higher level calculations at the B3LYP/6-311++ G** and MP2/6-311+ G* levels were also performed in order to account for the effects of electron correlation. Information-theoretic measures of the Shannon type in conjugated space were employed to characterise the G0–PAMAM precursors and G0. Hilbert space entropies of the Shannon and Kullback type were employed to provide theoretic-information evidence of the validity of the dense-core model of PAMAM precursors and dendrimers G0 to G3.
Coordinated Optimal Energy Management and Voyage Scheduling for All-Electric Ships Based on Predicted Shore-Side Electricity Price

Unlike a land-based standalone microgrid, a shipboard microgrid of an all-electric ship (AES) needs to shut down generators during berthing at the port for exanimation and maintenance. Therefore, the cost of onshore power plays an important role in an economic operation for AESs. In order to fully exploit its potential, a two-stage joint scheduling model is proposed to optimally coordinate the power generation and voyage scheduling of an AES. Different from previous studies that only consider the operation cost of the ship itself, a novel coordinated framework is developed in this article to address the shore-side electricity price variations on the ship navigation route. A deep learning-based forecasting method is utilized to predict the electricity price in various harbors for ship operators. Then, a hybrid optimization algorithm is designed to solve the proposed multiobjective joint scheduling problem. A navigation route in Australia is adopted for case studies and simulation results demonstrate the high energy utilization efficiency of the proposed algorithm and the necessity of on-shore power influence on the AES voyage.
Age Distribution of Clinical Symptoms, Isolation, Co-morbidities and Case Fatality Rate of COVID-19 Cases in Najaf City, Iraq

Introduction: The first case of coronavirus disease 2019 (COVID-19) in holy Najaf city in February 22, 2020. The outbreak then rose up all over Iraq from 519 cases and 20 deaths in June 2, 2020 to 3484 cases and 72 deaths per day in August 10, 2020 per 24 hours. Aim: The aim of the study is to describe the distribution of confirmed cases by age, demographic factors, isolation, comorbidities and case fatality rate. Methods: Prospectively collected and analyzed data on patients with laboratory-confirmed 2019-nCoV infection by real-time RT-PCR and next-generation sequencing. The demographic and clinical outcomes data of 1153 diagnosed patients were collected from consecutive patients, analyzed, and described. About two third of cases 789 (68.4%) acquired infection through contact with positive patients. Results: The reported cases were 743 (64.4%) males and 410 (35.6%) females with large number among age range 21 to 50 years. The most frequent presenting symptoms were fever, sore throat and dyspnea or cough, most of patients; 868 (75%) patients were isolated at home versus 285 (24.72) patients required hospitalization which represented the intermediate and sever cases. The overall case fatality rate was 2.4%. Conclusion: Most of COVID-19 cases in this locality were male from urban areas. The common onset symptoms were the fever, sore throat and dyspnea or cough. Majority of cases were isolated and treated at home. The estimated case fatality rate was within the global range (2.4%).
Distance based clustering of class association rules to build a compact, accurate and descriptive classifier

Huge amounts of data are being collected and analyzed nowadays. By using the popular rule-learning algorithms, the number of rule discovered on those ? big? datasets can easily exceed thousands. To produce compact, understandable and accurate classifiers, such rules have to be grouped and pruned, so that only a reasonable number of them are presented to the end user for inspection and further analysis. In this paper, we propose new methods that are able to reduce the number of class association rules produced by ? classical? class association rule classifiers, while maintaining an accurate classification model that is comparable to the ones generated by state-of-the-art classification algorithms. More precisely, we propose new associative classifiers, called DC, DDC and CDC, that use distance-based agglomerative hierarchical clustering as a post-processing step to reduce the number of its rules, and in the rule-selection step, we use different strategies (based on database coverage and cluster center) for each algorithm. Experimental results performed on selected datasets from the UCI ML repository show that our classifiers are able to learn classifiers containing significantly fewer rules than state-of-the-art rule learning algorithms on datasets with a larger number of examples. On the other hand, the classification accuracy of the proposed classifiers is not significantly different from state-of-the-art rule-learners on most of the datasets.
Remote heart-rate estimation based on phase accumulation-linear interpolation method for mm-wave FMCW radar

: Vital signs measurement with phase analysis for mm-wave FMCW radar contains various kinds of noise. In this research, a phase accumulation-linear interpolation (PA-LI) method for mm-wave FMCW radar is proposed, which can quickly and eﬃciently reduce phase noise and improve the SNR of the radar vital sign before EMD/EEMD processing. Experimental results show that the proposed method can accurately extract the heartbeat signal with high SNR and the HR estimation is more accurate.
Atmospheric Oxidation Mechanism of Methyl Pivalate, (CH3)3CC(O)OCH3

Flash photolysis−resonance fluorescence techniques were used to measure the rate constant for the reaction of OH radicals with methyl pivalate, (CH3)3CC(O)OCH3 over the temperature range 250−370 K. The rate constant exhibited a weak temperature dependence, increasing at both low and high temperature from a minimum value of approximately 1.2 × 10-12 cm3 molecule-1 s-1 near room temperature. The UV absorption spectrum of methyl pivalate was measured between 160 and 500 nm at room temperature. Smog chamber/FTIR techniques were used to study the Cl atom and OH radical initiated oxidation of (CH3)3CC(O)OCH3 in the presence of NOx in 700 Torr of N2/O2 diluent at 296 K. Relative rate techniques were used to measure k(Cl+(CH3)3CC(O)OCH3) = (4.1 ± 0.5) × 10-11, k(Cl+(CH3)3CC(O)OCH2Cl) = (1.8 ± 0.3) × 10-11, and k(Cl+(CH3)3CC(O)OC(O)OH) = (1.7 ± 0.2) × 10-11 cm3 molecule-1 s-1. The reaction of Cl atoms with (CH3)3CC(O)OCH3 was found to proceed (11 ± 3) % via H-abstraction at the −OCH3 site. The Cl atom initiated ox.
Ní hualach do dhuine an léann: meithleacha pobail i ngort na Gaeilge

Sa phaipear seo, tugtar leargas ar an obair ata deanta ag meithleacha pobail duchas.ie agus logainm.ie, dha thionscadal ina bhfuil gnathbhaill den phobal rannphairteach i dtaighde bealoidis agus logainmniochta i bpairt le taighdeoiri o Ollscoil Chathair Bhaile Atha Cliath (DCU), Colaiste na hOllscoile, Baile Atha Cliath (UCD) agus an Brainse Logainmneacha sa Roinn Cultuir, Oidhreachta agus Gaeltachta (BL). Pleitear an sluafhoinsiu mar choincheap i dtosach baire agus luaitear roinnt samplai a leirionn na buntaisti a bhaineann leis mar chur chuige i reimse na ndaonnachtai. Breathnaitear chun cinn ar dheiseanna eile le teacht i dtir ar an gcineal eolais is minic a bhionn ag an bpobal, e.g. eolas i dtaca le sloinnte Gaeilge no an tirdhreach aitiuil, etc.
Chemical composition and in vitro antibacterial activity of essential oils from Murraya paniculata (L.) Jack (Rutaceae) ripe and unripe fruits against bacterial genera Mycobacterium and Streptococcus

This study aims to investigate chemical composition of essential oils from Murraya paniculata (L.) Jack (Rutaceae) ripe and unripe fruits and determine their in vitro antibacterial activity. Essential oils were extracted by hydrodistillation from Murraya paniculata (L.) Jack ripe and unripe fruits collected in the Cerrado, in Rio Verde, southwestern Goiás, Brazil. They were analyzed by gas chromatography with flame ionization detector (GC-FID) and by gas chromatography-mass spectrometry (GC-MS). Sesquiterpenes, which represent the most abundant class of compounds in oils, predominated in both ripe and unripe fruits. Major constituents of essential oils extracted from ripe fruits (RF-EO) were β-caryophyllene (21.3%), α-ylangene (13.3%), germacrene-D (10.9%) and α-zingiberene (9.7%) whereas the ones of unripe fruits (UF-EO) were sesquithujene (25.0%), α-zingiberene (18.2%), germacrene-D (13.1%) and α-copaene (12.7%). In vitro antibacterial activity of essential oils was evaluated in terms of its minimum inhibitory concentration (MIC) values by the broth microdilution method in 96-well microplates. Both essential oils under investigation showed moderate anti-streptococcal activity against the following bacteria: Streptococcus mutans, S. mitis, S. sanguinis, S. sobrinus and S. salivarius. MIC values ranged between 100 and 400 μg/mL. Regarding the antimycobacterial activity, essential oils from M. paniculata (L.) Jack unripe and ripe fruits were active against Mycobacterium kansasii (MIC = 250 μg/mL), moderately active against M. tuberculosis (MIC = 500 μg/mL) and inactive against M. avium (MIC = 2000 μg/mL). This study was pioneer in revealing similar chemical profiles of both essential oils extracted from Murraya paniculata (L.) Jack unripe and ripe fruits, besides describing their in vitro anti-streptococcal and antimycobacterial activities.
Lithium solvation and diffusion in the 1‐butyl‐3‐methylimidazolium bis(trifluoromethanesulfonyl)imide ionic liquid

The Raman spectra of (1 − x)(BMITFSI), xLiTFSI ionic liquids, where 1-butyl-3-methylimidazolium cation (BMI+) and bis(trifluoromethane-sulfonyl)imide anion (TFSI−) are analyzed for LiTFSI mole fractions x < 0.4. As expected from previous studies on similar TFSI-based systems, most lithium ions are shown to be coordinated within [Li(TFSI)2]− anionic clusters. The variation of the self-diffusion coefficients of the 1H, 19F, and 7Li nuclei, measured by pulsed-gradient spin-echo NMR (PGSE-NMR) as a function of x, can be rationalized in terms of the weighted contribution of BMI+ cations, TFSI− ‘free’ anions, and [Li(TFSI)2]− anionic clusters. This implies a negative transference number for lithium. Copyright © 2008 John Wiley & Sons, Ltd.
A novel method for the synthesis of Fe3O4 nanoparticles/CdS nanowires heterostructure nanocomposite and uses in photodegradation of methylene blue

We report here a simple, efficient, practical, and novel method for the preparation of Fe3O4 nanoparticles (NPs)/CdS nanowires. The CdS nanowire/Fe3O4 NP reported here was characterized by transmission electron microscopy (TEM), X-ray Diffraction (XRD), vibrating sample magnetometer (VSM), and energy-dispersive X-ray. Cadmium diethyl dithiophosphate has been used as a 3 in 1 precursor (cadmium, sulfur, and ligand source) for the synthesis of high-quality one-dimensional Fe3O4 NPs/CdS nanowires using a simple hydrothermal method in the presence of Fe3O4 NPs in water. Photocatalytic activity studies show that the nanocomposite has good photocatalytic activity toward the photodegradation of methylene blue in an aqueous solution. GRAPHICAL ABSTRACT
Exciplex formation in solid state blends of charge-transfer type AFX dyes and bisimide compounds

We have been studying exciplex formation in nonlinear optical materials containing a high concentration of 2PA chromophores (AFX dyes) as a means to enhance the nonlinear optical properties. A number of dipolar AFX dyes having various electron-accepting moieties (π-excess and π-deficient examples) and three bisimide compounds having substituents with varying electron-withdrawing power were synthesized to study exciplex formation in their solid state blends. In substrate supported thin films of various equimolar blends containing an AFX dye and bisimide, the dye monomer emission was severely quenched, and a new emission, red-shifted by up to 110 nm, appeared. The emission energies were consistent with the charge recombination energy calculated from the energy levels of the donor and acceptor present in the blend, which confirmed the emission was from an exciplex. Time resolved emission measurements also indicated the presence of much longer lived transients in the blends, consistent with exciplex formation. Spectroelectrochemistry confirmed that the radical cations of these dyes had strong absorption in the NIR region, so exciplex formation is a means to enhance nonlinear optical absorption of the dyes in this spectral region.
Electrochemical and Piezoelectric Enantioselective Sensors and Biosensors

Abstract Enantioselectivity in chemical and biochemical sensing probes can be obtained by the use of enantioselective binding or by enantioselective biocatalysis. The enantioseletive discrimination in ion‐selective electrodes can be achieved with the use of appropriate ionophore in plasticized membrane in measuring cell or on the surface of electrode, with the use of a suitable enzyme in biosensor, antibody in immunosensor, or molecularly imprinted polymer for modification of active surface of amperometric or voltammetric sensor. This review, based on 77 literature references mostly from 1992 to 2004, reports developments of such sensors for potentiometric, amperometric, and mass‐detecting devices involving quartz crystal microbalances. The authors thank Dr. Ritu Kataky of University of Durham, UK and Professor Dario Compagnone of University of Teramo, Italy for allowing MW to have study visits in their laboratories to get experimental experience in fabrication of potentiometric sensors and amperometric biosensors.
Control and Design for Mission Profile Emulator of Individual Submodule in CPS-PWM-Based Modular Multilevel Converter

Modular multilevel converter (MMC) may contain a large number of submodules (SMs). The overall reliability of MMC strongly relies on the comprehensive testing and validation of SMs. However, building a relatively complete MMC system/arm for the testing of SMs is time-consuming and costly. In this article, mission profile emulator (MPE) for individual SM of MMC is presented along with the design and control methods. By the proposed schemes, the complete electrical characteristics including the load current and capacitor voltage of SM under test can behave closely to the actual SM in an MMC system. Moreover, the current ripple, which is an important loading factor for SM, can be accurately designed and restrained. Both the simulation and experimental results are provided to validate the effectiveness of the proposed methods.
On the Investigation of a Phase-Transfer Catalysis Reaction in an Oscillatory Baffled Reactor

A liquid-liquid phase-transfer catalysis (PTC) system investigated in this work consists of two immiscible liquid phases, n-butyl bromide (BuBr, with toluene as an organic solvent) and sodium phenolate (NaOPh, dissolved in water), each containing a reagent. To initiate the reaction between reagents a phase-transfer mechanism is required, which is accomplished through the use of a phase-transfer catalyst (PT-Cat). The PT-Cat transfers one reagent from one phase to the other, whereupon the other reagent can react with the catalyst-reagent transient. In our work two types of PT-Cat, i.e., benzyltributylammonium chloride (BTAC) and tetrabutylammonium bromide (TBAB), were used. The PTC reaction is performed in both an oscillatory baffled reactor (OBR) and a stirred tank reactor (STR). In this paper we report our experimental results of reaction rates in the two reactors for a range of operating conditions. Our preliminary results indicate that the OBR has the capability of enhancing reaction rates above those observed in the STR.
Removal of atmospheric CCl4 under bulk aerobic conditions in groundwater and soils

Measured concentrations of relatively nonreactive, anthropogenic halocarbon tracers (CFC-11, CFC-12, CFC-113) were used to infer the time since recharge, or age, of groundwater collected from the Upper Glacial and Magothy Aquifers underlying Brookhaven National Laboratory on Long Island, NY. On the basis of the reconstructed historical atmospheric concentrations of CCl4, the initial CCl4 concentration for the precipitation that recharged the aquifer was estimated as a function of age. Correlation of measured and estimated initial CCl4 concentrations within the aquifer, over inferred ages of 0−50 yr, suggested that CCl4 was being removed in situ with a half-life of 14 ± 4 yr. Groundwater samples collected at the water table had CCl4 concentrations that were ≤50% of equilibrium with contemporary atmospheric concentrations, suggesting that removal was also significant in the unsaturated zone. Soil gas profiles confirmed that atmospheric CCl4 was being removed from the unsaturated zone, with only ∼25% of the initial CCl4 being present in the gas phase at a depth of 30 cm, and with no evidence for removal of CFC-11, CFC-12, or CFC-113. A time−series of soil gas profiles col lected before and after a major rainfall event indicated that most removal occurred in the top 15 cm of soil. The flux of CCl4 into the soil was estimated to be ∼8600 ± 5100 pmol m-2 d-1, and removal of CCl4 in soils therefore has the potential to significantly affect the global atmospheric lifetime of this compound. The observed degradation in bulk aerobic environments raises questions concerning the conventional wisdom that CCl4 is degraded significantly only within reducing environ ments.
A systematic study of OH in hydrous wadsleyite from polarized FTIR spectroscopy and single-crystal X-ray diffraction: Oxygen sites for hydrogen storage in Earthʼs interior

Abstract The incorporation of hydrogen into wadsleyite (β-Mg2SiO4) was investigated using polarized FTIR spectroscopy and X-ray diffraction on oriented single crystals. The experiments were carried out with a new suite of samples containing between ~100 and ~10 000 ppm H2O by weight (wt ppm), encompassing the H-contents most relevant to Earth's potentially hydrous mantle transition zone. Attempts to synthesize anhydrous wadsleyite resulted in water contents of no less than ~50 wt ppm H2O. An empirical relation between the b/a axial ratio against estimated wt ppm concentrations of H2O in wadsleyite (CH2O) was determined: (b/a) = 2.008(1) + 1.25(3) × 10-6 · CH2O Polarized infrared absorption spectra were measured in the three orthogonal sections perpendicular to the major axes of the optical indicatrix ellipsoid and are used in concert with results from new structure refinements to place constraints on the main absorbers in the structure. All of the main bands in the O-H stretching region of the FTIR can be explained by protonation of O1, the anomalous non-silicate oxygen site. We assign the band at 3614 cm-1 to a bent hydrogen bond O1···O1 (2.887 Å) along the M3 edge in the a-c plane. The band at 3581 cm-1 is assigned to a bent hydrogen bond on O1···O3 (3.016 Å) of the M3 edge in the b-c plane. The absorption bands at 3360, 3326, and 3317 cm-1 are best explained by hydrogen bonds on O1···O4 (3.092 Å) and O1···O4 (2.795 Å) along the M3 and M2 edges with possible splitting of one band due to vacancy ordering, but we cannot rule out contributions from three other (O1···O3) edges. The broad absorption feature at 3000 cm-1 is unambiguously assigned to the O4···O4 (2.720 Å) tetrahedral edge of the Si2O7 group pointing along the [100] vector. On hydration to ~1 wt% H2O, M-site vacancies are observed exclusively at M3. A systematic shortening of several (interpreted) hydrogen bonded O···O M-site edges is attributed to reduced O-O repulsive forces on protonation in the vicinity of an M-site vacancy.
ULTRASONICALLY ACCELERATED VILSMEIER HAACK CYCLISATION AND FORMYLATION REACTIONS

ABSTRACT Ultrasonically irradiated Vilsmeier Haack (VH) reaction with acetanilides, hydrocarbons and acetophenones exhibited dramatic rate enhancements with excellent yields. The VH reaction with acetanilides afforded 2-chloro-3-formyl quinoline derivatives, hydrocarbons underwent formylation while hydroxy acetophenones yielded 3-formyl chromones.
Arsenic — a Review. Part II: Oxidation of Arsenic and its Removal in Water Treatment

In natural waters arsenic normally occurs in the oxidation states +III (arsenite) and +V (arsenate). The removal of As(III) is more difficult than the removal of As(V). Therefore, As(III) has to be oxidized to As(V) prior to its removal. The oxidation in the presence of air or pure oxygen is slow. The oxidation rate can be increased by ozone, chlorine, hypochlorite, chlorine dioxide, or H2O2. The oxidation of As(III) is also possible in the presence of manganese oxide coated sands or by advanced oxidation processes. Arsenic can be removed from waters by coprecipitation with Fe(OH)3, MnO2 or during water softening. Fixed-bed filters have successfully been applied for the removal of arsenic.The effectiveness of arsenic removal was tested in the presence of adsorbents such as FeOOH, activated alumina, ferruginous manganese ore, granular activated carbon, or natural zeolites. Other removal technologies are anion exchange, electrocoagulation, and membrane filtration by ultrafiltration, nanofiltration or reverse osmosis.