Miracle-dz/UniFAR-FTUs huggingface dataset:
Small polar molecules like glycerol and urea can preserve the fluidity of lipid bilayers under dry conditions

Glycerol and urea are examples of small, water-soluble molecules with low vapor pressure that can protect lipid membranes upon dehydration. Both are a part of the Natural Moisturizing Factor in human skin, and are also present in other organisms, where they prevent drying due to osmotic stress. This study was conducted in order to understand the mechanism of such protection. We have selected two ternary systems: dimyristoylphosphatidylcholine (DMPC)–glycerol–water and DMPC–urea–water, as models to investigate the molecular mechanisms behind this protective effect with a focus on factors that control the solid to liquid phase transition in the phospholipid bilayers. By combining a number of experimental techniques, including solid-state NMR, sorption microbalance and DSC, the structure and the phase transitions have been characterized at low water content and in excess solution. It was discovered that both glycerol and urea stabilize the liquid crystalline bilayers at low relative humidities (down to 75% RH at 27 °C), whereas for the pure DMPC–water system, a solid gel phase is induced at 93% RH. This demonstrates the protective effect of glycerol and urea against osmotic stress. It is further concluded that for lipid systems with limited access to solvent, the phase behavior is determined by solvent volume, irrespective of the composition. The observation that glycerol and urea have a similar effect on the lipid phase behavior under dry conditions, together with the lack of evidence of specific interactions between the lipids and glycerol or urea, implies a general mechanism, which might also be applicable to other, similar solutes.
Catalytic Reduction of CO 2 to Ethylene by Electrolysis at a Three-Phase Interface

Carbon dioxide has been selectively reduced to ethylene with a CuCl-confined Cu-mesh electrode. In this system, the CO 2 reduction is performed at the three-phase (gas/liquid/solid) interface, and CO 2 is supplied to the electrode surface from the gas phase, permitting us to maintain a high concentration of CO 2 irrespective of the solubility of CO 2 in the solution. A maximum faradaic efficiency (69.5%) for C 2 H 4 was obtained at -1.8 V vs. Ag/AgCl, and the selectivity estimated on the basis of carbon content was 74%. The selective reduction of CO 2 to ethylene is attributed to the ability of CuCI to reversibly combine with CO and C 2 H 4 . First, CO 2 (g) is electrochemically reduced to CO(g) at the three-phase interface, and then CO is adsorbed on CuCI with its π bond perpendicular to the surface. Further electrochemical reduction of CO leads to the generation of CH 2 and the coupling of methylene radicals to C 2 H 4 . The ethylene thus formed may be stabilized by being adsorbed on CuCl with its π bond parallel to the surface.
EVALUATION OF SOIL PHOSPHORUS TRANSFORMATIONS BY SEQUENTIAL FRACTIONATION AND PHOSPHATASE HYDROLYSIS

Increased understanding is needed on the interconversion among P species when manure and fertilizer are added to soils. To assess changes in P species affected by manure and fertilizer addition, a sandy loam (no established soil series designation; coarseloamy, mixed, frigid, Typic Haplorthod) and a Lamoine silt loam (fine, illitic, nonacid, frigid Aeric Epiaquept) with no P added, with fertilizer P, and with dairy manures were incubated at 22 °C for up to 108 days. Sequential fractionation with H2O, 0.5 M NaHCO3, and 0.1 M NaOH and phosphatase hydrolysis were used to monitor changes in inorganic P and enzymatically hydrolyzable and nonhydrolyzable organic P during the incubation period. Similar patterns of P dynamics were observed in the two soils. Added inorganic P from either chemical fertilizer or animal manure amendments was found mainly in the NaHCO3 and NaOH fractions. Changes in H2O, NaHCO3, and NaOH-extractable P were similar for P fertilizer–amended soils and unamended soils, indicating that soil properties played a major role in controlling P dynamics. In the H2O fraction, inorganic P attained a low and stable level after an initial rapid decrease. Concentrations of P species in other fractions fluctuated during the incubation period. Furthermore, the fluctuations were observed in complementary patterns between inorganic P in the NaHCO3 and NaOH fractions as well as between labile P (inorganic and hydrolyzable organic) and nonhydrolyzable organic P in the NaOH fraction. These complementary fluctuations implied an interchange of P species during incubation. This interchange could be an important mechanism for maintaining balance between labile and immobile P in soils. Further detailed examination of the patterns of interchange among P fractions in soils may provide more accurate prediction of soil P bioavailability, thus improving soil P management.
Recent Advances and Opportunities in TLD Materials: A Review

Thermoluminescence (TL) is the thermally stimulated emission of light from an insulator or a semiconductor following the previous absorption of energy from ionizing radiation. TL dosimetry is used in many scientific and applied fields such as radiation protection, radiotherapy, industry, and environmental and space research, using many different materials. The basic demands of a thermoluminescent dosimeter (TLD) are good reproducibility, low hygroscopicity, and high sensitivity for very low dose measurements and good response at high doses in radiotherapy and in mixed radiation fields. In this review, we have discussed the past developments and the future opportunities in TLD materials and our efforts to make better future use of low cost materials in TLD applications. For this we have studied and discussed two efficient TLD phosphors with low cost and simple method of preparation on large scale for TLD materials. One of the phosphors is LiF:Mg,Cu,P (LiF: MCP), and another one is LiCaAlF6:Eu, which has the potential to replace conventionally used CaSO4:Dy TL dosimeter. LiF: MCP and LiCaAlF6: Eu phosphors are potential candidates for TL dosimetry and could be good replacement for commercially available phosphors. Apart from this, we have also studied thermoluminescence in Aluminate and Borate materials. We have discussed in detail all three types of TLD materials. First, our study includes complete detail of material properties, methods and dosimetric characterizations of LiF: MCP Phosphor; second, it includes a new TL Dosimeter, LiCaAlF6: Eu and its dosimetric characterizations; and lastly on some TL properties of Li5AlO4: Mn and MgB4O7: Dy,Na. In this review, we discus some recent developments in radiation dosimetry with regards to the measurement techniques and material preparations. Although many materials have been and are currently being studied for TLD, still there is a scope for the improvement in the material properties useful for the TLD, and the synthesis of new, more suitable materials. Contents of Paper
Sequence Distribution-Glass Transition Effects

Abstract While the deliberate copolymerization of various monomers to obtain properties that could not be obtained via homopolymerization has been going on for some 60 years, the effect of copolymerization on some properties has only recently been understood. The effect of copolymerization on the polymer glass transition (Tg) is just such a case.
Bead beating-based continuous flow cell lysis in a microfluidic device

This paper describes a bead beating-based miniaturized cell lysis device that works in continuous flow allowing the analysis of large volumes of samples without previous treatment. A permanent magnet along with zirconium/silica beads were placed inside a lysis chamber fabricated with cyclo-olefin polymer (COP) by a fast prototyping technique, and the actuation of an external magnetic field caused the motion of the beads within the chamber. Characterisation of the lysis process was carried out using Staphylococcus epidermidis as the target cell and showed that both small bead size and large volume, along with the presence of Tween 20 and low flow rate, influenced significantly the device performance. Taking into account the compromise between time consumption and efficiency, 60 μL min−1 lysis flow rate was chosen as optimum yielding 43% lysis efficiency relative to off chip bead beating. Compatibility with injection moulding manufacturing techniques and capability of working in continuous flow make this device a potential DNA extraction method suitable for lab-on-a-chip applications.
The polarizabilities of CH and CC bonds

A variant of uncoupled Hartree–Fock perturbation theory is described which uses as zero‐order function a Hartree–Fock wavefunction built up from localized orbitals. The second‐order energy has the form of a sum of contributions from the individual orbitals which, since the orbitals are typically localized along bonds, can be interpreted as the sum of bond contributions. A variational procedure for computing these bond contributions is derived and applied to finding the components of the electric polarizability tensor for the CH and CC bonds in the molecules methane, ethane, ethylene, and acetylene.
Neutron Diffraction Study of Structure I and Structure II Trimethylene Oxide Clathrate Deuterate

Trimethylene oxide (TMO) forms structure I or II hydrates depending on stoichiometry and affords the opportunity to compare and contrast the temperature dependence of the crystal structure parameters for the two major hydrate structure types occluding a common guest molecule. Structures I and II TMO deuterates were synthesized from D 2 O and hydrogenated TMO at the ratio of 6.25:1 D 2 O:TMO (mole) for structure I and 17:1 D 2 O:TMO for structure II. The samples were studied with powder neutron diffraction using the high-resolution powder diffractometer at the Japan Atomic Energy Research Institute, research reactor JRR-3M. The guest-host interactions of TMO in the 5 1 2 6 2 and 5 1 2 6 4 cavities were modeled using rigid-body constraints. Data were collected at 10 (12 K for structure I), 40, 70, 100, 130, 160, 190, 220, and 250 K for both structure types. The volumes of the 5 1 2 and 5 1 2 6 2 or 5 1 2 6 4 cages of both structure types were computed at each temperature. Cage volume calculations, rigid-body orientations, and rigid-body mean-squared displacement parameters revealed perturbations in the host lattice due to guest molecule motion/orientation for the structure I deuterate but not for the structure II deuterate. The guest molecule motion approximates that in the gas phase with some restrictions imposed by the deuterate cage. Below 105 K, the guest molecule tends to orient the ether oxygen toward the hexagonal face of the structure I 5 1 2 6 2 cage. Above 105 K the ether oxygen moves away from the hexagonal face of the 5 1 2 6 2 cage to an angle of about 50°, corresponding to an increase in volume for the 5 1 2 6 2 cage and a decrease in volume for the 5 1 2 cage. The most rapid changes with respect to temperature occur between 160 and 190 K. Similar behavior was not noted for the structure II deuterate.
Effect of structure of N,N dialkyl amides on the extraction of U(VI) and Th(IV): a thermodynamic study

The temperature effect on the extraction behaviour of U(VI) and Th(IV) from 3 M HNO3 employing 1 M solutions of N,N diallkyl amides with varying alkyl substituents on the Cα atom viz. di(2-ethylhexyl)acetamide (D2EHAA), di(2-ethylhexyl)propionamide (D2EHPRA), di(2-ethylhexyl)isobutyramide (D2EHIBA) and di(2-ethylhexyl)pivalamide (D2EHPVA) in n-dodecane has been investigated. These studies indicate that the extraction reactions of U(VI) and Th(IV) are enthalpy stabilised while the entropy factor counteracts the extraction. An attempt has been made to correlate the thermodynamic parameters with the structure of the extractant molecules.
Electron Trapping in Higher Adduct Fullerene‐Based Solar Cells

Here, the performance of bulk‐heterojunction solar cells based on a series of bisadduct analogues of commonly used derivatives of C60 and C70, such PCBMs and their thienyl versions, is investigated. Due to their higher lowest unoccupied molecular orbital an increase in open‐circuit voltage and thus performance is expected. It is shown that the occurrence of a multitude of different isomers results in a decrease in the electron transport for some of the materials. Surprisingly, the solar‐cell characteristics are very similar for all materials. This apparent discrepancy is explained by a significant amount of shallow trapping occurring in the fullerene phase that does not hamper the solar cell performance due the filling of these shallow traps during illumination. Furthermore, the trisadduct analogue of [60]PCBM has been investigated, which, despite an even further increase in open‐circuit voltage, results in a significantly reduced device performance due to a strong deterioration of the electron mobility in the fullerene phase.
Pulsed ENDOR Study of Water Coordination to Gd3+ Complexes in Orientationally Disordered Systems

In orientationally disordered systems, the ENDOR (electron−nuclear double resonance) spectra of high-spin ions having weak crystal field interaction (cfi) contain nuclear transition lines (often overlapped) that belong to several different electron spin manifolds, and the transition lines for each manifold are distorted by the effect of the cfi. In this work, we have shown that, although the latter distortions can be quite considerable in a general case, the statistical distributions of the cfi parameters and orientations of the cfi axes in glassy samples result in ENDOR line shapes similar to the usual powder pattern determined by the hyperfine interaction only, which greatly simplifies their analysis. We have also shown that the two-dimensional Mims ENDOR technique can be used to disentangle the nuclear transitions that belong to different electron spin manifolds. The results of the analysis were applied to study the Gd3+ aquo complex and the Gd3+-based MRI contrast agent GdHPDO3A in frozen glassy water.
Photovoltage on silicon surfaces measured by scanning tunneling microscopy

Surface bias voltages induced on a scanning tunnel microscope (STM) junction illuminated with laser radiation are spatially resolved for silicon surfaces. Surface photovoltages of ∼0.3 V for Si(111)‐(7×7) and <0.1 V for Si(001)‐(2×1) are observed with large reductions in the vicinity of surface/subsurface defects associated with midgap states. These reductions, attributed to a variation in the recombination rate, have typical surface screening lengths that are less than those found in the bulk. A small, atomically varying signal of 3–5 mV is also observed and is due to spatial variations in rectification efficiency rather than photovoltage.
ORIGIN OF DEEP DONORS IN ALSB GROWN BY MOLECULAR BEAM EPITAXY

The origin of deep donors in not intentionally doped AlSb grown by molecular beam epitaxy (MBE) has been investigated. It was found that the origin of deep donor is oxygen incorporated during growth of AlSb, and that oxygen comes mainly from the Sb source material used in MBE growth. Decreasing oxygen density in Sb reduced the deep donor density to 5.5×1015 cm−3 in AlSb and reduced the electron density to about 2.5×1011 cm−2 in the InAs/AlSb quantum well.
Methane adsorption in several series of newly synthesised metal-organic frameworks: a molecular simulation study

In this work, the adsorption of methane in several newly synthesised metal-organic frameworks (MOFs) is studied using grand canonical Monte Carlo simulations. The factors influencing the adsorption behaviour of methane in different series of materials were investigated at low, moderate and high pressures, respectively. The simulation results show that the isosteric heat of adsorption at infinite dilute, the accessible surface area and the free volume of materials play important roles in methane adsorption, while the main factors are different in different ranges of pressure. These are consistent with the rules obtained from well-studied MOFs by the Snurr group and by Wang, proving that they are applicable to the newly synthesised MOFs. Based on these, the influencing factors were further discussed by classifying the MOFs through the pore topology, and it was found that the pore topology should not be ignored when performing efficient modifications of MOFs at moderate and high pressures. This work may provide useful information to design novel MOFs with high methane uptake in the future.
An analysis of the water soluble components of Sappi Saiccor's effluent streams

Sappi Saiccor is a pulp mill that produces high-grade chemical cellulose (dissolving pulp) from predominantly hardwood timber and is currently the world's largest manufacturer of this type of pulp. Attempts to isolate pure lignosulphonates were unsuccessful; however, an acid hydrolysis of the aqueous portion of the calcium effluent stream yielded a range of organic compounds. These included lignans, lignin-type precursors as well as small quantities of vanillin and syringaldehyde. The structures of these compounds were determined using NMR spectroscopic and mass spectrometric techniques.
Visualization of hemodynamics and light scattering in exposed brain of rat using multispectral image reconstruction based on Wiener estimation method

We investigate a method to estimate the spectral images of reduced scattering coefficients and the absorption coefficients of in vivo exposed brain tissues in the range from visible to near-infrared wavelength (500-760 nm) based on diffuse reflectance spectroscopy using a digital RGB camera. In the proposed method, the multi-spectral reflectance images of in vivo exposed brain are reconstructed from the digital red, green, blue images using the Wiener estimation algorithm. The Monte Carlo simulation-based multiple regression analysis for the absorbance spectra is then used to specify the absorption and scattering parameters of brain tissue. In this analysis, the concentration of oxygenated hemoglobin and that of deoxygenated hemoglobin are estimated as the absorption parameters whereas the scattering amplitude a and the scattering power b in the expression of μs’=aλ-b as the scattering parameters, respectively. The spectra of absorption and reduced scattering coefficients are reconstructed from the absorption and scattering parameters, and finally, the spectral images of absorption and reduced scattering coefficients are estimated. We performed simultaneous recordings of spectral diffuse reflectance images and of the electrophysiological signals for in vivo exposed rat brain during the cortical spreading depression evoked by the topical application of KCl. Changes in the total hemoglobin concentration and the tissue oxygen saturation imply the temporary change in cerebral blood flow during CSD. Change in the reduced scattering coefficient was observed before the profound increase in the total hemoglobin concentration, and its occurrence was synchronized with the negative dc shift of the local field potential.
Absolute measurement of the photoionization cross section of atomic hydrogen with a shock tube for the extreme ultraviolet. [for astrophysical applications

The photoionization cross section of H I was measured at 19 wavelength points from 910 to 609 A with experimental uncertainties between 7 and 20%. An aerodynamic shock tube, equipped with explosively driven shutters, was used to produce fully dissociated hydrogen and neon gas mixtures for the photoabsorption measurements. A description of the new shock-tube facility and a discussion of the experimental techniques are presented. Since our results agree with well-established theory, the reliability of our apparatus and methods for making measurements of this kind has been demonstrated. The measurement is the first in a continuing program to measure the photoionization cross sections of H I, O I, C I, and N I. (AIP)
Thermomagnetic convection influenced by the magnetoviscous effect

The mechanism of thermomagnetic convection in ferrofluids which is introduced by a magnetic field is well understood. To describe this kind of convection, it is assumed that the material properties, e. g. the viscosity η are independent from the magnetic field. However under certain circumstances ferrofluids show a magnetoviscous effect that means the increase of η in the presence of a magnetic field. Both effects have been well investigated but independently from each other. In this paper it is experimentally shown how the magnetoviscous effect and therefore the increase of η influence the behaviour of the thermomagnetic convection.
Salt effects on shoot growth and essential oil yield and composition in safflower (Carthamus tinctorius L.)

Salinity effects on growth and essential oil composition of Tunisian safflower (Carthamus tinctorius) shoots grown in hydroponic medium were investigated. Plants treated with 25 mM NaCl showed remarkable morphological modifications and decrease in shoot dry matter. Under 50 and 75 mM NaCl, plants showed a withering and a drastic reduction in dry matter (50% and 70%, respectively). Under NaCl 25 mM, essential oil yield increased significantly (p<0.05) up to 70% and 27% respectively in plants from Tazarka and Kairouan provenances compared with the control. The major compound in Tazarka essential oil was found to be 1,8-cineole (23.5%) followed by methyl eugenol (18.0%), 1-pentadecene (9.1%) and camphene (9.0%). In plants from Kairouan provenance, the major compounds were 1-pentadecene (22.9%), methyl-eugenol (11.8%), linalool (8.1%) and camphene (7.9%). Whatever the origin, the application of 25 mM resulted in remarkable changes in the content and the percentage of the main oil components with the effect being more pronounced in plants from Tazarka.
Molecular Complexes of Homologous Alkanedicarboxylic Acids with Isonicotinamide: X-ray Crystal Structures, Hydrogen Bond Synthons, and Melting Point Alternation

Crystallization of α,ω-alkanedicarboxylic acids (HOOC−(CH2)n-2−COOH, n = 2−6) with isonicotinamide (IN) is carried out in 1:2 and 1:1 stoichiometry. Five cocrystals of (diacid)·(IN)2 composition (diacid = oxalic acid, malonic acid, succinic acid, glutaric acid, and adipic acid) are characterized by X-ray diffraction at 153(2) K. Tapes of acid−pyridine O−H···N and amide−amide N−H···O hydrogen bond synthons stabilize these five crystal structures as predicted by the hierarchic model: the best donor (COOH) and best acceptor group (pyridine N) hydrogen bond as acid−pyridine and the second best donor−acceptor group (CONH2) aggregates as an amide dimer. Glutaric acid and adipic acid cocrystallize in 1:1 stoichiometry also, (diacid)·(IN), with acid−pyridine and acid−amide hydrogen bonds. Synthon energy calculations (ΔEsynthon, RHF/6-31G**) explain the observed hydrogen bond preferences in 1:2 (five examples) and 1:1 (two examples) cocrystals. The acid−pyridine hydrogen bond is favored over the acid−amide dimer .
Highly Selective Deethylation of Rhodamine B on Prepared in Supercritical Fluids

Pure phase anatase TiO2 nanoparticles with sizes of 5–8 nm and varying crystallinity were synthesized in supercritical isopropanol/water using a continuous flow reactor. Their photodegradation of rhodamine B (RhB) was evaluated under visible light irradiation. The as-prepared TiO2 nanoparticles show much higher photodegradation efficiencies than commercial Degussa P25 TiO2. Moreover, the photodegradation of RhB on the as-prepared TiO2 follows a different process from that on P25 TiO2, quicker N-deethylation and slower cleavage of conjugated chromophore structure. Based on PXRD, TEM, and BET measurements, these two photodegradation properties have been explained by the physicochemical properties of TiO2.