Miracle-dz/UniFAR-FTUs huggingface dataset:
Removal of As(iii) and As(v) from water using green, silica-based ceramic hollow fibre membranes via direct contact membrane distillation

Arsenite [As(iii)] and arsenate [As(v)] removal by direct contact membrane distillation (DCMD) using novel hydrophobic green, silica-based ceramic hollow fibre membranes derived from agricultural rice husk was investigated in this work. The green ceramic hollow fibre membranes were prepared from amorphous (ASHFM) and crystalline (CSHFM) silica-based rice husk ash and modified to be hydrophobic via immersion fluoroalkylsilane (FAS) grafting of 1H,1H,2H,2H-perfluorodecyltriethoxysilane. Superhydrophobic contact angle values up to 157° and 161° were obtained for ASHFM and CSHFM, respectively. Remarkably, the membrane surface morphology mimicked a look-alike lotus-leaf structure with decrement in pore size after grafting via the silane agent for both membranes. The effect of arsenic pH (3–11), arsenic concentration (1–1000 ppm) and feed temperature (50–80 °C) were studied and it was found that feed temperature had a significant effect on the permeate flux. The hydrophobic CSHFM, with a flux of 50.4 kg m−2 h−1 for As(iii) and 51.3 kg m−2 h−1 for As(v), was found to be the best of the tested membranes. In fact, this membrane can reject arsenic to the maximum contaminant level (MCL) limit of 10 ppb under any conditions, and no swelling mechanism of the membranes was observed after testing for 4 hours.
Absolute quantification methods in tissue near-infrared spectroscopy

Recent work aimed at providing an absolute measurement of tissue haemoglobin saturation and a new instrument development, the spatially resolved spectrometer (SRS), are discussed. The theoretical basis of operation of this device and its hardware implementation are described and the results of validation studies on tissue simulating phantoms are presented as are preliminary measurements on human volunteers and observations on patients undergoing neurosurgery. In its present form the instrument appears to produce absolute haemoglobin saturation values for resting human skeletal muscle and the normally perfused human head which are rather low based on physiological expectations. However, we obtained a tight correlation between the saturation values measured by the SRS instrument and those obtained from blood-gas analysis of samples drawn from a jugular bulb catheter in one neurosurgery subject during clamping of the right carotid arteries.
Effect of Feed and Fertilizer on Production of Monosex Tilapia ( O. niloticus ) Farming in Pond

Effect of feed and fertilizer on the growth of monosex tilapia in pond was assayed from August to November 2013. The experiment trail was done with 4 treatments (T0 control and T1 only fertilizer, T2 feed + fertilizer, T3 feed) having 3 replications each. Lime was administrated at 617.5 kg/ha. The stocking density was 49400 (0.3 g each)/ha/ponds. In T3, two times feeding was done at 50% to 5% of their body weight Cow dung, urea and TSP were applied at 1482 kg/ha, 49.4 kg/ha and 49.4 kg/ha initially and 370.5 kg/ha, 9.88 kg/ha and 9.88 kg/ha weekly basis in T1 and T2 respectively. Samplings were done fortnightly and the significance level was assessed through one way ANOVA. Significant difference (P ≥ 0.05) was observed for growth indices such as final body weight, FCR, SGR and yield (kg/ha) among different treatments except T2 and T3 in case of SGR and survival rate. The highest survival rate (90%), gross yield (6.06±1.20 ton/ha), SGR (6.78±.015% per day) and BCR (2.01) were in T3 with a minimum in T0. Highest and lowest FCR value was 0.90±. 06 and 0.79±. 01 in T2 and T3 respectively. The result reveals that T3 is the best monosex tilapia culture method in pond.
Optimization of the Extraction of Polyphenols and Antioxidant Capacity from Byrsonima crassifolia (L.) Kunth Fruit by Response Surface Methodology

The purpose of this research was to optimize the extraction conditions of polyphenols from murici ( Byrsonima crassifolia (L.) Kunth) using the response surface methodology. Temperature (from 10 to 70°C), acetone concentration (from 10 to 100%), extraction time (from 0 to 160 min), and solid-liquid ratio (from 20 to 140 mg/mL) were investigated as independent variables in order to obtain the optimal conditions for extraction and to maximize the total phenolic content (TPC) and antioxidant activity (DPPH) of obtained extracts. Experimental results were fitted to the second-order polynomial model where multiple regression and analysis of variance were used to determine the fitness of the model and optimal condition for investigated responses. The solid-liquid did not interfere in the two responses. The results showed that for TPC extraction, the optimal conditions were obtained with an acetone concentration of 44%, a temperature of 29°C, and an extraction time of 51 min. For DPPH, the optimal conditions were the following: an acetone concentration of 45%, a temperature of 40°C, and an extraction time of 53 min. The use of such conditions allowed the maximum extraction of antioxidant murici at a lower cost of production, which may contribute to large-scale industrial applications and future pharmacological research.
The Effect of Surfactant Addition towards Dispersion and Antioxidant Activity of tert-butylhydroquinone in Biodiesel

Biodiesel is a renewable fuel as an alternative to fossil fuel. Currently, biodiesel is commercially used as a mixture of solar diesel. Biodiesel has many advantages. However, it has an instability issue towards oxidation which could lead to the low shelf life and quality degradation. Antioxidant additives such as tert-butylhydroquinone (TBHQ) is commonly used to prevent the oxidation. However, as an antioxidant additive, TBHQ has a low dispersion in biodiesel, thus it limits its antioxidant activity. Therefore, TBHQ is incorporated into biodiesel which was previously mixed with surfactant in order to increase its dispersion to increase its performance. In this research, three types of surfactants were used namely Sorbitan Monooleate, Glycerol Monostearate, and Polyglyceryl-4-isostearate to increase the solubility of TBHQ and its antioxidant activity. The functional group changes due to oxidation reaction product was confirmed by using FTIR. The solubility of the biodiesel mixtures was tested using UV-Vis Spectrophotometer. Result shows that the mixture of 100 ppm Polyglyceryl-4-isostearate with 2000 ppm TBHQ performed the most stable dispersion in biodiesel over one week observation followed by Glycerol Monostearate and Sorbitan Monooleate. The biodiesel quality in respect to acid number and iodine value were analyzed to evaluate the antioxidant performance of the additive-surfactant mixtures. The best improvement of oxidative stability of biodiesel over four-week storage time was performed by addition of 100 ppm Polyglyceryl-4-isostearate compared with other surfactants. These findings provide a potential use of surfactant, especially Polyglyceryl-4-isostearate, as a solubility enhancer as well as, more importantly, helping the antioxidant activity of phenolic additives in biodiesel .
Synthesis of Nickel‐Doped Ceria Catalysts for Selective Acetylene Hydrogenation

Metallic nickel is known to be an active, but not a selective hydrogenation catalyst for conversion of alkynes to alkenes. On the other hand, nickel oxide is not active. Recently, we have demonstrated that nickel doped into ceria provides an inexpensive catalyst for selective hydrogenation of acetylene in the presence of ethylene. Here, we evaluate various synthesis methods to achieve optimal selective hydrogenation performance. We examined incipient wetness impregnation, coprecipitation, solution combustion, and sol‐gel synthesis to study how the method of preparation affects catalytic structure and behavior. Sol‐gel synthesis, coprecipitation, and solution combustion synthesis methods favor nickel incorporation into the ceria lattice, while incipient wetness impregnation creates segregated nickel species on the ceria surface. For hydrogenation of acetylene, these nickel surface species lead to poor ethylene selectivity due to ethane and oligomer formation. However, when nickel is incorporated into the ceria lattice, ethane formation is prevented even while achieving 100 % conversion of acetylene. Coke formation is also significantly reduced on these catalysts compared to conventional nanoparticle counterparts. We conclude that sol‐gel synthesis provides the optimal method for creating a uniform dopant distribution within the high surface area ceria.
Healing mechanism of multi-vacancy defective graphene under carbon irradiation

Abstract The irradiation healing process of defective graphene was studied by reactive molecular dynamics simulation of injecting C atoms on a multi-vacancy graphene sheet. We studied the effect of environment temperature and incident energy of injected atoms on healing process of defective graphene. Our simulations show that a relatively high temperature (about 1600 K) is prerequisite for perfect healing of defective graphene. Moreover, an appropriate incident energy for injected atoms (0.16 eV/atom for ∼1800 K) is also necessary for perfect healing, even under a suitable temperature for perfect healing. Defect structures, such as carbon chains and blister-like structures, will occur and hinder the healing process, if the adsorption process (determined basically by incident energy) is faster than the reorganization process (dominated by temperature). In addition, the temperature dependence of reorganization capability of graphene was further studied by molecular dynamics simulation of relaxing an intact graphene sheet with adsorbed atoms. The analysis of the evolution of various micro-structures, emerged during the reorganization simulations, is helpful for deeply understanding the healing mechanism of defective graphene sheet under carbon irradiation.
QSAR analysis of some azole derivatives as potent aromatase inhibitors

A high proportion of breast tumors are hormone-dependent, implying that endogenous estrogens play a critical role in cancer cell proliferation. One of the most effective strategies for the treatment of breast cancer is reduction of estrogens level by inhibiting aromatase enzyme which is responsible for catalyzing the rate-limiting step in estrogen biosynthesis. A series of azole derivatives as potential aromatase inhibitors were subjected to two different drug design methodologies, QSAR and molecular docking simulation. MLR, FA-MLR, PCR and GA-PLS were employed to make connections between the structural parameters and aromatase inhibitory activity. GA-PLS represented superior results and a model with a high statistical quality (R2 = 0.86 and Q2 = 0.83) for predicting the inhibitory activity. The results can provide useful information for the development of more potent aromatase inhibitors.
Presynaptic action potential modulation in a neurological channelopathy

Channelopathies are disorders caused by inherited mutations of specific ion channels. Neurological channelopathies in particular offer a window into fundamental physiological functions such as action potential modulation, synaptic function and neurotransmitter release. One such channelopathy Episodic Ataxia type 1 (EA1), is caused by a mutation to the gene that encodes for the potassium channel subunit Kv1.1. This channel is predominantly found in presynaptic terminals and EA1 mutations have previously been shown to result in increased neuronal excitability and neurotransmitter release. A possible reason is that presynaptic action potential waveforms are affected in EA1. Thus far, direct electrophysiological recording of presynaptic terminals has been limited to large specialised synapses e.g. mossy fibre boutons, or axonal blebs, unnatural endings of transected axons. This is not representative of the vast majority of small synapses found in the forebrain. Using a novel technique termed Hopping Probe Ion Conductance Microscopy (HPICM) I have been able to directly record action potentials from micrometer sized boutons in hippocampal neuronal culture. I have shown that in a knockout model of Kv1.1 and in a knockin model of the V408A EA1 mutation, presynaptic action potentials are broader than in wild type; however action potentials are unaffected in the cell body. Finally in some central synapses neurotransmitter release has been shown to depend on not only action potentials received in the presynaptic terminal, but also on slow subthreshold membrane potential fluctuations from the soma, termed analogue digital signalling. Kv1 channels have been implicated in partly mediating this form of signalling. I have shown via dual recordings from the soma and small presynaptic boutons, that analogue-digital signalling occurs in wild type and knockout of Kv1.1, but is abolished in the V408A EA1 mutation. This implies that analogue-digital signalling may not depend on Kv1.1 in particular, rather a change in the stoichiometry of the Kv1 channel.
On the identification of variances and adaptive Kalman filtering

A Kalman filter requires an exact knowledge of the process noise covariance matrix Q and the measurement noise covariance matrix R . Here we consider the case in which the true values of Q and R are unknown. The system is assumed to be constant, and the random inputs are stationary. First, a correlation test is given which checks whether a particular Kalman filter is working optimally or not. If the filter is suboptimal, a technique is given to obtain asymptotically normal, unbiased, and consistent estimates of Q and R . This technique works only for the case in which the form of Q is known and the number of unknown elements in Q is less than n \times r where n is the dimension of the state vector and r is the dimension of the measurement vector. For other cases, the optimal steady-state gain K op is obtained directly by an iterative procedure without identifying Q . As a corollary, it is shown that the steady-state optimal Kalman filter gain K op depends only on n \times r linear functionals of Q . The results are first derived for discrete systems. They are then extended to continuous systems. A numerical example is given to show the usefulness of the approach.
Effect of Visual Merchandising on Apparel Impulse Buying Behaviors among Iranian Young Adult Females

The purpose of this paper is to investigate the relation between apparel impulse buying behavior and visual merchandising among Iranian young adult females. For this purpose a sample of 150 young adult females in Iran complete the questionnaire which contained measures of impulse buying, window display, in store form/mannequin display, floor merchandising, promotional signage, cross merchandising design. The outline for analysis is as follows: first, descriptive statistic and frequency table. Then Kolmogorov-Smirnov test, principal component analysis with reliability test, Pearson correlation test. Finally, multiple linear regression analysis for hypotheses testing and BETA analysis to illustrate the greater effect on impulse buying. The results of the present study prove that there is a pivotal relation between Iranian young adult females’ impulse buying behavior and three types of visual merchandising practices: window display, in store form/mannequin and promotional signage. The findings are useful for retailers to perceive the nature of impulse buying behavior and factors, such as visual merchandising, which can influence consumer’s impulse buying behaviors.
Effect of the Arg456His mutation on the three-dimensional structure of cytochrome P450 1A2 predicted by molecular dynamics simulations

Cytochrome P450 1A2 (CYP1A2), one of the major drug-metabolizing enzymes among CYPs, has many variant alleles. The genetic polymorphism of CYP1A2 is thought to cause individual differences in the pharmacokinetics of medicines. CYP1A2.8 (the Arg456His mutant), a CYP1A2 variant, has decreased enzymatic activity. In our previous work, to understand why the Arg456His mutant lost its enzymatic activity, we constructed an Arg456His mutant with the hydrogen on the epsilon nitrogen of the histidine (HIE) and performed a 300-ns MD simulation. After the MD simulation, the Arg456His mutant with HIE showed large differences in static structure and flexibility compared with the wild type, which would cause the decreased activity. In the work described here, we constructed an additional Arg456His mutant with positively charged histidine and performed a 300-ns MD simulation to consider the effect of the protonation state of the histidine. Comparing these two Arg456His mutants revealed differences in their static structures, flexibilities, and interactions, suggesting that the protonation state of the His456 residue has a considerable influence on the physiological properties of CYPs. Our results indicate that the Arg456His mutation causes the CYP1A2 structure to unfold regardless of the protonation state of His456.
CrO2-based heterostructure and magnetic tunnel junction: perfect spin filtering effect, spin diode effect and high tunnel magnetoresistance

Half-metallic ferromagnetic CrO2 has attracted much interest due to its 100% spin polarization and high Curie temperature. CrO2 films have been fabricated on a TiO2 (100) substrate. However, there have been no reports on the spin transport properties of devices based on a CrO2 electrode and TiO2 barrier. In this work, we use first-principles calculations combined with a nonequilibrium Green's function method to investigate the bias-voltage-dependent spin transport properties for the CrO2/TiO2 (100) heterostructure and the CrO2/TiO2/CrO2 (100) magnetic tunnel junction (MTJ). Our results reveal the excellent spin filtering effect and spin diode effect in the heterostructure as well as the high tunnel magnetoresistance ratio (up to 4.48 × 1014%) in the MTJ, which indicate potential spintronic applications. The origins of these perfect spin transport characteristics are discussed in terms of the calculated spin-dependent electrode band structures, the spin-dependent transmission spectra and semiconductor theory.
Influence of the nanolayer’ post-treatment on the anticorrosion activity

The study of self-assembled molecular layer (SAM) of undecenyl phosphonic acid amphiphilic molecule was in the focus of experiments. This molecule has a double bond at the end of the hydrophobic carbon chain, which does not allow the formation of a very compact SAM layer. The nanolayers were developed on carbon steel surface polished before layer deposition. To increase the compactness of the nanolayer, post-treatments were applied. In one case UV light, in the other case gamma-ray irradiation were used to polymerize the double bonds and form a film with net-like structure on the metal surface. The influence of the SAM layer treatments on the layer structure was followed by monitoring the change in water wettability and by atomic force microscopic (AFM) visualization of the morphological alteration. At the UV treatment the time dependence, at the irradiation the change in the dose were the altered factors. The post-treatments of the self-assembled undecenyl phosphonic acid molecular layer resulted in denser nanolayer structures and the consequence was a significantly improved anticorrosion activity. The change in the roughness parameters (maximum height of the profile, roughness average and the root means square roughness) arisen from the AFM measurements proved the influence of post treatments on the layer structure, which could be correlated with the increase in the anticorrosion ability as it is known that with increasing surface roughness the possibility of pitting corrosion increases. The increased anticorrosion activity is due to the formation of a more effective, compact barrier layer between the nanolayer-covered metal surface and the corrosive environment.
Molecular docking analysis of phyto-constituents from Cannabis sativa with pfDHFR

Available antimalarial drugs have been associated with numerous side effects, which include skin rashes and myelo-suppression. Therefore, it is of interest to explore compounds from natural source having drug-like properties without side effect. This study focuses on the screening of compounds from Cannabis sativa against malaria Plasmodium falciparum dihydrofolate reductase for antimalarial properties using Glide (Schrodinger maestro 2018-1). The result showed that phytochemicals from Cannabis sativa binds with a higher affinity and lower free energy than the standard ligand with isovitexin and vitexin having a glide score of -11.485 and -10.601 respectively, sophoroside has a glide score of -9.711 which is lower than the cycloguanil (co-crystallized ligand) having a glide score of -6.908. This result gives new perception to the use of Cannabis sativa as antimicrobial agent.
Stereoselectivity and Regioselectivity of the Cycloaddition Dimerization of allyl 3-(2-pyridyl) acrylate and allyl 3-(2-pyrryl) acrylate: DFT Calculations

A theoretical study of the photochemical dimerization of allyl 3-(2-pyridyl) acrylate and allyl 3-(2-pyrryl) acrylate is reported. The reactions gave dimers with high regioselectivity and stereoselectivity through [2+2] cycloaddition mechanism. All calculations were computed by density functional theory method, B3LYP, in conjunction with the 6-31G(d) basis set. Conformation analysis, geometric parameters and IR spectrum for the target dimers were also studied. Conformation 2 of allyl 3-(2-pyridyl) acrylate and conformation 9 for allyl 3-(2-pyrryl) acrylate were found to be the most stable structures among the different conformations. Vibration frequencies and IR absorption intensities were calculated for the conformers 2 and 9 using the same computational method. In addition, thermodynamic parameters for the reactions of most stable conformations were analysed. The HOMO and LUMO molecular orbitals and the energy gap between them were estimated for the stable conformations.
Synthesis and Characterisation of Zinc/Aluminium-Layered Double Hydroxide-L-Phenylalanate Nanocomposites Using Ion Exchange Method

This study was conducted to synthesise Zn/Al-layered double hydroxide-ʟ-phenylalanate (Zn/Al-LDH-LP) nanocomposite via ion exchange method. The synthesised nanocomposite was characterised using PXRD, FTIR, CHNS, ICP-OES, TGA/DTG and FESEM. The PXRD patterns of the Zn/Al-LDH-LP nanocomposite demonstrate an expansion of interlayer spacing, with a value of 15.8 A, hence, indicates the successful intercalation of the drug ʟphenylalanate into the interlayer gallery of the Zn/Al-layered double hydroxide. The intercalation was also confirmed by the FTIR study which show the appearance of peaks in the FTIR spectra of Zn/Al-LDH-LP that represents the alkyl C‒H stretch, N‒H stretch, antisymmetric and symmetric stretching of COO‾ group. CHNS analysis showed that Zn/Al-LDH-LP nanocomposite contained 37.89% carbon (w/w) and the loading percentage of LP in the Zn/Al-LDH-LP nanocomposite is 57.91% (w/w). The result obtained from the FTIR spectroscopy, CHNS elemental analyser and ICP-OES shows that the Zn/Al-LDH-LP nanocomposite was composed of both Zn/Al-LDH and ʟ-phenylalanate, thus confirmed the occurrence of the intercalation. The thermogravimetric analysis shows that the Zn/Al-LDH-LP nanocomposite possesses better thermal stability than the pristine ʟ-phenylalanine, and occurred in four stages at maximum temperature of 152°C, 242°C, 311°C and 427°C with weight losses of 8.2%, 6.8%, 8.7% and 52.9%, respectively. The chemical formula for Zn/Al-LDH-LP nanocomposite was proposed as [Zn0.71Al0.29(OH)2][C6H5CH2(NH2)COO‾]0.29. 1.33H2O. This study demonstrates that the ZLH-LP nanocomposite can be synthesised using the ion exchange method.