Miracle-dz/UniFAR-FTUs huggingface dataset:
Structure and Intermolecular Dynamics of Liquids: Femtosecond Optical Kerr Effect Measurements in Nonpolar Fluorinated Benzenes

A comparative study of the collective polarizability anisotropy dynamics of benzene, 1,3,5-trifluorobenzene, and hexafluorobenzene was carried out by using optical heterodyne-detected Raman-induced Kerr effect spectroscopy (OHD-RIKES) with 45 fs laser pulses. The OHD-RIKES data were analyzed by using a model-dependent approach and a Fourier transform approach, which yields a spectral density for the liquid. From an analysis of the long-time tails, collective reorientation times of 2.45 ± 0.06, 9.05 ± 0.10, and 13.5 ± 0.1 ps were obtained respectively for C6H6, 1,3,5-C6F3H3, and C6F6. The spectral densities are narrower for 1,3,5-C6F3H3 and C6F6 than for C6H6 by roughly a factor of 2. Information about the intermolecular vibrational modes of the liquid is contained in the reduced spectral density which is obtained by subtracting the tail-matched diffusive reorientational response from the OHD-RIKES data. In the case of C6H6 and C6F6, the intermolecular spectral density can be decomposed into at least two b.
Synthesis, characterization and cytotoxicity of some triarylbismuth(V) di(N-p-toluenesulfonyl) aminoacetates and the crystal structure of (4-CH3C6H4SO2NHCH2CO2)2Bi(C6H4Cl-4)3

A series of triarylbismuth(V) di(N-p-toluenesulfonyl)aminoacetates with the formula (4-CH 3 C 6 H 4 SO 2 NHCH 2 CO 2 ) 2 BiAr 3 (Ar=C 6 H 5 , 4-CH 3 C 6 H 4 , 4-ClC 6 H 4 , 4-BrC 6 H 4 ) were synthesized and characterized by elemental analysis, IR, 1 H NMR and mass spectra. The crystal structure of (4-CH 3 C 6 H 4 SO 2 NHCH 2 CO 2 ) 2 Bi(C 6 H 4 Cl-4) 3 was determined and shows the bismuth to exist in a distorted trigonal bipyramidal geometry. Four human neoplastic cell lines (HL-60, PC-3MIE8, BGC-823 and MDA-MB-435) were used to screen these compounds. The results indicate that these compounds at 10 μM show cytotoxicity.
MODIFIED BET EQUATION FOR SORPTION/DESORPTION ISOTHERMS

As a result of modifications of BET model assumptions a new equation for sorption/desorption isotherms containing three constants was obtained. The proposed equation was verified successfully by means of measurements of sorption and desorption isotherms of water vapour for 29 substances and low-temperature adsorption of argon on 10 materials. Our own equation fits better, sometimes even much better, to the experimental points than the relations proposed by Harkins and Jura. Kuhn, Halsey, Henderson, and Brunauer. Emmett and Teller (n = ∞).
Diffusion barrier properties of transition metal thin films grown by plasma-enhanced atomic-layer deposition

Ta thin films were grown on Si(001) and polycrystalline Si substrates by plasma-enhanced atomic-layer deposition (PE-ALD) using TaCl5 and atomic hydrogen as precursors. The grown films have resistivity of 150–180 μm cm with a small Cl concentration between 0.5 and 2 at. %. The diffusion barrier properties were investigated using bilayer structures consisting of 200 nm Cu deposited by sputtering on ALD Ta films with various thicknesses. Three in situ analysis techniques consisting of x-ray diffraction, elastic light scattering, and resistance analysis were used to determine the diffusion barrier failure temperature of Ta films. The barriers were annealed at a temperature ramp rate of 3 °C/s from 100 to 1000 °C in forming gas. For this method using x-ray diffraction, the barrier failure temperatures were determined by monitoring the disappearance of the Cu(111) x-ray diffraction peak and appearance of Cu silicide diffraction peaks. At the diffusion barrier failure temperature, elastic light scattering indic.
The Aggloflotation of a Bituminous Coal-feldspar Mixture and a Bituminous Coal-quartz Mixture

The aim of this study was to investigate aggloflotation of bituminous coal-feldspar mixture and bituminous coal-quartz mixture. Experimental studies were conducted on four mixture samples. The study was performed in two groups. Conventional aggloflotation tests were made and the effects of pH and depressant type and amount on the aggloflotation were investigated in the first group experiments. The samples were first treated with sodium oleate in the second group experiments. The effects of pH and sodium oleate amount on the aggloflotation of gangue minerals were studied in order to enhance their response to aggloflotation and then the effect of different depressants on aggloflotation were investigated. The effectiveness of conventional aggloflotation on the removal of gangue minerals containing major elements from the samples were found to be important according to the performed experiments by making selective sodium oleate adsorption.
SWCNT-intercalated GO ultrathin films for ultrafast separation of molecules

Laminar separation membranes fabricated with two-dimensional nanomaterials have been extensively explored to achieve the separation of molecules and water purification. Herein, single-walled carbon nanotube (SWCNT)-intercalated graphene oxide (GO) ultrathin laminar films are successfully prepared and used for the separation of molecules with sizes greater than 1.8 nm. Nanochannels created by the intercalation of SWCNT into GO layers greatly improve water permeation compared with pure GO films without sacrificing the rejection of nanometer-scale particles and molecules. A SWCNT-intercalated GO film with a thickness of 40 nm can effectively separate Bovine Serum Albumin, cytochrome c, Coomassie Brilliant Blue and Rhodamine B with fluxes of 660–720 L m−2 h−1 bar−1, which are about 10-fold higher than the fluxes of traditional nanofiltration membranes with similar rejection properties. The films also exhibit high separation efficiencies of 97.4% to 98.7%. Moreover, the SWCNT-intercalated GO films exhibit excellent pH-stabilities when used in extreme pH conditions, and it is superior to most of the ceramic- and polymer-based membranes. The SWCNT-intercalated GO films have a promising potential to be used as advanced separation membranes for water purification and chemical refinement.
Low Water and Energy Saving Process for Cotton Pretreatment

Cotton fabric was alkaline scoured with sodium hydroxide and bioscoured with acid or alkaline pectinases. In addition, the scoured fabrics were bleached with hydrogen peroxide (HP) or peracetic acid (PAA). The cotton fabric was treated simultaneously with pectinases and PAA in a one-bath process. The CIE whiteness, water absorbency, weight loss, tenacity at maximum load, and dyeability with a reactive dye were evaluated on differently pretreated samples. The remaining scouring and bleaching baths were analyzed for ecological parameters including pH, total organic carbon (TOC), chemical oxygen demand (COD), and biological oxygen demand (BOD5). The quantity of water and energy used for different processes was estimated. The water absorbency of all scoured fabrics was satisfactory. The degree of whiteness of all bleached fabrics was improved. The highest degrees of whiteness were from HP bleached samples. Less whiteness was achieved in PAA bleached samples. The whiteness was greater in the alkaline scoured fabrics relative to the enzymatic scoured fabrics. One-bath processes produced whiteness values comparable to alkaline scouring and bleaching with PAA. Neither of the processes had little effect on the tenacity at maximum load. All samples were evenly dyed with reactive dye. There was a remarkable color difference between samples that were alkaline or enzymatically scoured before dyeing and between differently bleached samples. On the other hand, there was no noticeable color difference between samples that were scoured and bleached in two-bath or one-bath processes before dyeing. In comparison to conventional pretreatment, less energy and water is used in enzymatic and/or PAA treatments since they proceed at 60°C and at a pH between 6 and 8. Therefore, neutralization is unnecessary. The remaining baths are biodegradable. During the one-bath scouring/bleaching process, the consumption of water and energy was even lower and the production time was shorter.
A theoretical study of alanine dipeptide and analogs

We Present a preliminary report on the conformational and energetic analysis of the molecule (S)-2-acetylamino-N-methylpropanamide (alanine dipeptide) and an analog molecule, (S)-{alpha}-formylaminopropanamide, using high-quality ab initio methods. Alanine dipeptide and its analogs are of interest since they incorporate many of the structural features found in proteins, such as intramolecular hydrogen bonds, conformational flexibility, and a variety of chemical functionality. One purpose of this study is to provide a useful benchmark calculation, MP2/6-31+G{sup **}//HF/6-31+G{sup *}, for a number of conformations of the alanine system. Based on the comparison of these benchmark calculations with lower-level basis sets, HF/3-21G was chosen to generate a fully relaxed {phi}, {psi} dihedral map. These calculations are the first of their kind on systems of this size. Features of the {phi},{psi} alanine dipeptide map that are discussed include the energetically accessible conformations and possible pathways for their interconversion. In addition, we illustrate the importance of fully optimized geometries and the proper evaluation of correlation energies,
Synthesis, crystal structure, antioxidation and DNA-binding properties of a dinuclear copper(II) complex with bis(N-salicylidene)-3-oxapentane-1,5-diamine

A Schiff base bis(N-salicylidene)-3-oxapentane-1,5-diamine (H2L) and its Cu(II) complex, [Cu2(L)2]∙CHCl3, have been synthesized and characterized by physicochemical and spectroscopic methods. Single-crystal X-ray analysis revealed that the complex is a centrosymmetric binuclear neutral entity, in which Cu(II) is a five-coordinate in a distorted trigonal bipyramidal geometry. The DNA-binding properties of the free ligand and the complex have been investigated by electronic absorption, fluorescence, and viscosity measurements. The results suggest that the H2L and the complex to DNA via the intercalation mode and the binding affinity of the complex were higher than that of the H2L. The intrinsic binding constants Kb of the ligand and the complex are 2.2 × 104 and 2.7 × 104 M−1, respectively. Antioxidant assay in vitro shows the Cu(II) complex possesses significant antioxidant activities and better scavenging activity than the H2L and other antioxidants. Graphical Abstract
Thai News Article Sentiment Classification based on User Comments on Online Social Media

Social media have become part of our daily life and we read other people’s writing including news articles and various user comments and write our own comments. Although most social media services provide a convenient way, LIKE buttons, to express a reactive feeling towards a content, its use does not precisely reflect users’ feelings: users often use the button for “LIKE” even when they feel angry, sad, etc. Thus sentiment analysis of users’ comments and the recommendation of contents to be presented to each user based on users’ comment sentiment analysis is an important issue to improve those services. This thesis proposes a method for this purpose in the Thai language. The Thai language social media text still has difficulties in processing: difficulty in word segmentation with many spelling and other variations included, no publicly available sentiment dictionary, etc. Thus this thesis investigates a systematic noise reduction for social media text using both heuristic rule-based and Conditional Random Fields-based machine learning approaches. Based on this noise reduction method, sentiment dictionary construction based on the data is conducted by comparing different methods. Based on the constructed sentiment dictionary, the sentiment estimation of user comments to news articles is performed. This estimation is employed as labeled sentiment value data for corresponding news articles for each user. Finally news article classification, which is the foundation to recommend future news articles on the basis of each user’s preference, is conducted. The final step employs Support Vector Machines as a machine learning method, and sentiment classifiers for each user are constructed. The proposed noise reduction, sentiment dictionary construction, and news article sentiment classification are evaluated with comparative experiments. The result demonstrates that the proposed methods successfully improve each process and the final classification.
DISPERSION IN DISORDERED POROUS MEDIA

We report results of Monte Carlo investigations of dispersion in one- and two-phase flow through disordered porous media represented by square and simple cubic networks of pores of random radii. Dispersion results from the different flow paths and consequent different transit limes available to tracer particles crossing from one plane to another in a porous medium. Dispersion is found to be diffusive for the process simulated, i.e., a concentration front of solute particles can be described macroscopically by a convective diffusion equation. Dispersivity in the direction of mean flow, i.e., longitudinal dispersivity, is found to be an order of magnitude larger than dispersivity transverse to the direction of mean flow. In two-phase flow, longitudinal dispersivity in a given phase increases greatly as the saturation of that phase approaches its percolation threshold; transverse dispersivity also increases, but more slowly. As the percolation threshold is neared, the backbone of the sublatlice occupied by t.
Isolation and Characterization of Wax Esters in Fennel and Caraway Seed Oils by SPE‐GC

Summary A rapid method for the isolation and quantitative determination of wax esters in vegetable oils was developed. For the first time wax esters in oils were separated from the triglyceride matrix by means of solid-phase extraction, which allows rapid sample preparation in parallel and therefore a high sample throughput. The thus obtained wax ester fractions of fennel and caraway seed oils were analyzed by high temperature gas chromatography. GC-MS analyses were carried out using electron impact ionization in order to characterize the wax ester fraction. With respect to the results of the GC-MS analyses different isomers of saturated wax esters with the same carbon number were observed. Additional monounsaturated wax esters with an unsaturated fatty acid moiety were identified.
Energy deficit of pulsed-laser field-ionized and field-emitted ions from non-metallic nano-tips

The energy deficit of pulsed-laser field-evaporated ions and field-ionized atoms of an inert gas from the surface of a non-metallic nano-metric tip is reported as a function of the laser intensity, ion current, and temperature. A new model is proposed to explain these results, taking into account the resistive properties of non-metallic nano-tips. A good agreement between the theoretical predictions and the experimental results is obtained for all parameters investigated experimentally. This model is also used to discuss the evaporation behavior of oxides analyzed in laser-assisted atom probe tomography. New insight into the contribution of the electrostatic field and the laser illumination on the evaporation process of non-metallic materials is given.
Experimental Testing of Interfacial Coupling in Two-Phase Flow in Porous Media

Abstract Two-phase flow through natural porous media is affected by the interfacial coupling that takes place across the interfaces located in a porous medium. Such coupling may be of two types: viscous and capillary. In this study, defining equations for the capillary and viscous coupling parameters have been constructed. Moreover, these equations, together with a modified form of Kalaydjian's transport equations, have been used to analyze interfacial coupling in two-phase flow through porous media. On the basis of the analysis carried out, it is argued that interfacial coupling has no effect on steady-state, cocurrent flow, and only a small effect on unsteady-state, cocurrent flow. Moreover, it is suggested that interfacial coupling has a significant effect on steady-state, countercurrent flow. Two methods were used to test the theory. In the first method, data from steady-state, cocurrent, and countercurrent experiments were used to show that experimentally determined values of the capillary coupling parameters were in good agreement with those predicted theoretically. Because of experimental problems, it was not possible to determine experimentally, when using the first method, the magnitude of the viscous coupling parameters. In the second method, data from steady-state and unsteady-state, cocurrent flow experiments, using fluids having different viscosity ratios, and porous media having different grain-size distributions, were used to test the theory. Because of a lack of sufficient precision in the measured data, it was not possible to make definitive statements with respect to the adequacy of the theory, or the possible impact of viscosity ratio and grain-size distribution on capillary coupling. Moreover, for the same reason, it was not possible to obtain reliable estimates of the magnitude of the capillary coupling parameters. Because the second method is based on the assumption that viscous coupling is negligible, it was not possible to use this method to determine experimentally the magnitude of the viscous coupling parameters.
DEVELOPMENT OF A CAPILLARY ELECTROPHORESIS PRECONCENTRATION METHOD FOR THE ANALYSIS OF DIDEOXYADENOSINE TRIPHOSPHATE

The compound 2′,3′-dideoxyadenosine-5′-triphosphate (ddATP) is the intracellular active metabolite of the antiretroviral drug didanosine. Since micellar electrokinetic capillary chromatography with fluorescence detection (MEKC-fluo) by means of precapillary derivatization allowed quantitation of ddATP only in pmol range, development of a more sensitive CE method was intended. CE preconcentration based on electrophoretic effects was tested for additional sensitivity enhancement. Large volume sample stacking (LVSS) using diethylenetriamine (DETA) as an EOF suppressant (ES) in combination with MEKC-fluo was found to be better, but the presence of excess unreacted reagent in the sample hindered the separation of the derivatized nucleotides. Some miscellaneous effects and precapillary derivatization of ddATP at low scale improved the sensitivity of the MEKC-fluo method by minimizing dilution of the sample, which allowed reaching the fmol level that can be found in cells (LOQ = 10 fmol/sample). However, cell studies showed a drastic decrease in fluorescence intensity of the derivatized ddATP peak in the presence of peripheral blood mononuclear cells. Therefore, LVSS-ES using DETA was combined with CZE-UV for the preconcentration of underivatized compounds, which showed promising results with the sensitivity of ddATP being 160 times higher compared to CZE-UV detection without stacking.
Molecular thermodynamics for salt-induce protein precipitation

In research laboratories and in the biotechnology industry, precipitation is commonly used to separate and isolate proteins from solutions. A molecular-thermodynamic model is developed for salt-induced protein precipitation, which considers on aqueous solution of globular protein molecules as a pseudo-one-component system containing macroions that interact through Coulombic repulsion, dispersion attraction and hydrophobic interactions, and forces arising from ion-excluded volume. Forces from ion-excluded volume take into account formation of ion pairs and ionic clusters at high salt concentrations; they are calculated in the context of the Percus-Yevick integral-equation theory. Hydrophobic interactions between exposed nonpolar amino-acid residues on the surfaces of the protein molecules are modeled as short-range, attractive interactions between ``spherical caps`` on the surfaces of the protein polyions. An equation of state is derived using perturbation theory. From this equation of state the authors calculate liquid-liquid equilibria: equilibrium between an aqueous phase dilute in protein and another aqueous phase rich in protein, which represents ``precipitated`` protein. In the equation of state, center-to-center, spherically symmetric macroion-macroion interactions are described by the random-phase approximation, while the orientation-dependent short-range hydrophobic interaction is incorporated through the perturbation theory of associating fluids. The results suggest that either ion-excluded-volume or hydrophobic-bonding effects can precipitate proteins inmore » aqueous solutions with high salt concentrations. « less
Combined effects of pressure and temperature on enzyme stability

Abstract The effect of high temperature and high hydrostatic pressure on the residual hydrolytic activity of a commercial Rhizomucor miehei lipase has been studied. Inactivation at high temperature and/or high pressure was carried out. Under non-denaturing pressure conditions, results showed that pressurisation protects enzymes against thermal deactivation. This is in accordance with previous results obtained with enzymes from mesophilic sources, such as invertase and galactosidases.
Development of a rapid resolution HPLC method for the separation and determination of 17 phenolic compounds in crude plant extracts

AbstractRapid Resolution HPLC/DAD method, on a 1.8 µm, 4.6×50 mm column, was developed to enable a rapid separation of a mixture of 17 compounds, which consisted of hydroxybenzoic acids, hydroxycinnamic acids, flavones, flavonols, flavanone, flavonol-glycoside and antraquinone, in a single run, within 22 minutes. The developed method is precise, accurate and sensitive enough for simultaneous quantitative evaluation of major compounds in crude and hydrolyzed extracts of parsley, buckthorn, mint, caraway and birch. In order to overcome the inability to quantify all the phenolic compounds present in the samples caused by lack of external standards, HPLC approaches for the total phenolic content estimation based on sum of all integrated peak areas were made. These results were compared with the total phenolic content determined by Folin-Cioacalteu method. Although the correlation between the series of data was not significant (p<0.05), the difference between the results of total phenolic content obtained spectrophotometrically and by HPLC was not high in the case of parsley, buckthorn and mint extract. Regarding the obtained results, the HPLC approach could serve as an excellent tool for total phenolic content estimation, without the need for complete identification of the individual compounds.
Automatic Adjustment of Facial Orientation in 3D Face Image Database

The morphometric matching method for identifying persons from surveillance images using a computer-assisted facial image identiˆcation system has now been introduced to actual criminal casework. However, it is still sometimes a laborious task to rapidly distinguish a criminal from a number of suspects using the existing current facial identiˆcation system. Therefore in this study new software, which automatically adjusts the orientation of 3D face images in the database, was designed and its availability was experimentally evaluated as a preliminary step of an automatic face image identiˆcation system. From a total 5000 superimpositions of the 2D face images of 50 subjects which were compared automatically with the 3D face images of 100 suspects, only 18 face images of suspects (0.4  ) showed inadequate orientation compared to their corresponding 2D face images for recognition purposes. From this experiment, it is concluded that the software developed will be applicable to the automatic adjustment of facial orientation in the 3D face image database and this is anticipated to improved the e‹ciency of policing in Japan as 3D imaging systems are deployed.