Miracle-dz/UniFAR-FTUs huggingface dataset:
Electrostatic Free Energy Calculations for Macromolecules: A Hybrid Molecular Dynamics/Continuum Electrostatics Approach

A hybrid molecular dynamics/continuum electrostatics method is proposed for free energy calculations that involve the creation or deletion of net charges in a solvated macromolecule, which extends and simplifies an earlier method. A limited, spherical region of interest is treated microscopically; the remainder of the system is treated as a heterogeneous dielectric continuum. The spherical region contains part of the macromolecule and a limited number of explicit solvent molecules, while the outer region contains the remainder of the macromolecule and bulk solvent. In a first step, the dielectric constant of the macromolecule in the outer region is changed from a value typical of the macromolecule (∼1−4 for a protein) to a value typical of a bulk solvent. Second, the mutation is introduced with a molecular dynamics simulation for the spherical region, including the reaction field due to the now-homogeneous outer region, for which analytical expressions are available. Third, the outer macromolecular dielec.
Electronic, electric and electrochemical properties of bioactive nanomembranes made of polythiophene:thermoplastic polyurethane

The electronic, electric and electrochemical response of nanomembranes prepared by using spin-coating mixtures of a semiconducting polythiophene derivative (P3TMA) and thermoplastic polyurethane (TPU) has been exhaustively examined by UV-vis spectroscopy, conductive AFM, current/voltage measurements and cyclic voltammetry. TPU:P3TMA nanomembranes were reported to be good substrates for applications related to tissue engineering, acting as a cellular matrix for cell adhesion and proliferation. Both TPU:P3TMA and P3TMA nanomembranes show semiconductor behavior with very similar band gap energy (2.35 and 2.32 eV, respectively), which has been attributed to the influence of the fabrication process on the π-conjugation length and packing interactions of P3TMA chains. This behavior is in opposition to the observations in THF solution, which indicates that the band gap energy of P3TMA is clearly lower than that of the mixture, independently of the concentration. The current and conductivity values determined for the nanomembranes, which range from 0.43 to 1.85 pA and from 2.23 × 10−5 to 5.19 × 10−6 S cm−1, respectively, evidence inhomogeneity in the P3TMA-rich domains. This has been associated with the irregular distribution of the doped chains and the presence of insulating TPU chains. The voltammetric response of TPU:P3TMA and P3TMA nanomembranes is similar in terms of ability to store charge and electrochemical stability. Overall results indicate that TPU:P3TMA nanomembranes are potential candidates for the fabrication of bioactive substrates able to promote cell regeneration through electrical or electrochemical stimulation.
Rétention de différentes espèces microbiennes lors de l'épuration du lait par microfiltration en flux tangentiel

Resume La retention de 7 especes bacteriennes representatives de la flore contaminante des laits crus par les membranes de microfiltration mises en œuvre dans le procede Bactocatch a ete etudiee. Ces especes etaient ensemencees dans 4 fluides laitiers: permeat d'ultrafiltration; microfiltrat de lait obtenu sur membrane 0,2 urn: solution de phosphocaseinate; lait ecreme pasteurise. Les resultats obtenus montrent que le nombre de reductions decimales observe est en moyenne de 2,6 et est independant du niveau initial de contamination, ce qui amene a la conclusion que les membranes utilisees dans le procede fonctionnent comme des filtres en profondeur et non pas comme des filtres ecrans. Le taux de retention des bacteries par la membrane 1,4 um varie avec le volume cellulaire moyen entre 99,93% et 99,99%. La comparaison des retentions observees en fonction de la composition des fluides mis en œuvre laisse supposer un effet positif non negligeable des composants solubles du lait, qui interreagissent avec les grains d'alumine composant la membrane avant de favoriser l'adsorption interne des microorganismes.
Confocal theta microscopy and 4Pi-confocal theta microscopy

Confocal theta microscopy is a novel method by which the axial resolution in confocal fluorescence microscopy can be substantially improved. The basic idea is to observe the sample with two or more objective lenses and to detect the emission light at an angle theta to the illumination axis. The observation volume is considerably decreased when the detection axis is rotated by 90 degree(s) relative to the illumination axis. This leads to an almost spherical observation volume, which is three times smaller than in a comparable confocal fluorescence microscope. Confocal theta microscopy can be combined with 4Pi-confocal microscopy and is the first viable method proposed for fully exploiting the resolution increase achievable with 4Pi-techniques. The axial side lobes of the 4Pi-point spread function are suppressed, and the observation volume is reduced by a factor of 4. The resolution properties of confocal theta fluorescence microscopies are investigated for single- and two-photon absorption. Evaluations of confocal theta point spread functions are presented and the resolution improvement achieved by theta observation is discussed.
On the Chemical Interpretation of the One‐Electron Density Matrix of Some Ionic Solids: LiH, LiF, and LiFHF

Two-dimensional cuts through one-electron density matrices of three ionic solids in the position representation were calculated from restricted Hartree-Fock wavefunctions. The basis-set quality was assessed by comparison of calculated Compton profiles/reciprocal form factors with experimental ones. The off-diagonal regions of the density matrix contain the main information about chemical bonding in the crystal. The decomposition of the total density matrix into band contributions shows that the valence band always dominates in those regions. Furthermore, one-electron density matrices of small subunits of the crystal and of symmetrically orthogonalised crystal wavefunctions were calculated. Their similarity and differences with respect to the solid are discussed.
A diabatic representation of the two lowest electronic states of Li3

Using the Multi-Reference Configuration Interaction method, the adiabatic potential energy surfaces of Li3 are computed. The two lowest electronic states are bound and exhibit a conical intersection. By fitting the calculated potential energy surfaces to the cubic E ⊗ ɛ Jahn-Teller model we extract the effective Jahn-Teller parameters corresponding to Li3. These are used to set up the transformation matrix which transforms from the adiabatic to a diabatic representation. This diabatization method gives a Hamiltonian for Li3 which is free from singular non-adiabatic couplings and should be accurate for large internuclear distances, and it thereby allows for bound dynamics in the vicinity of the conical intersection to be explored.
Novel Cationic RAFT‐Mediated Polystyrene/Clay Nanocomposites: Synthesis, Characterization, and Thermal Stability

Two novel cationic RAFT agents, PCDBAB and DCTBAB, were anchored onto MMT clay to yield RAFT-MMT clays. The RAFT-MMT clays were then dispersed in styrene where thermal self-initiation polymerization of styrene to give rise to exfoliated PS/clay nanocomposites occurred. The RAFT agents anchored onto the clay layers successfully controlled the polymerization process resulting in controlled molecular masses and narrow polydispersity indices. The nanocomposites prepared showed enhanced thermal stability, which was a function of the clay loading, clay morphology, and slightly on molecular mass.
Wine Routes in Portugal: A Case Study of the Bairrada Wine Route

Over the last few years Portugal has been developing several wine routes, each one with its unique structure. Despite such development, research has been scant, particularly in evaluating their performance. This study uses the Bairrada Wine Route as a case study and attempts to make the first evaluation of the route. In doing this the study gathered data from winery managers about a number of issues. These included their initial objectives when their wineries joined the route; the problems and constraints that they have faced since then and the level of satisfaction with the route, especially regarding the investments made and jobs created. Additionally the study obtained their views on the actual management model for the route; advantages for their business; their views on current signage; partnerships and collaborations developed, and levels of demand. The study also gathered information about perspectives on the future of the route. The study was carried out in two stages. During the preliminary stage exploratory interviews were used and meetings attended in order to get an overview of the subject. During the second stage of data collection in‐depth interviews were conducted as well as observations at the wineries. The interviews were done with the managers of the wineries. The data collected allowed the development of the first evaluation of the Bairrada Wine Route.
Love in an Elevator

Make more knowledge even in less time every day. You may not always spend your time and money to go abroad and get the experience and knowledge by yourself. Reading is a good alternative to do in getting this desirable knowledge and experience. You may gain many things from experiencing directly, but of course it will spend much money. So here, by reading love in an elevator, you can take more advantages with limited budget.
Experimental and Theoretical Investigation of the Phase Behavior of Naproxen in Supercritical CO2

New experimental solubility data of Naproxen in supercritical CO2 for (313 to 353) K and pressures ranging from (15 to 40) MPa are presented. This covers the range where processes with supercritical fluids such as Rapid Expansion from Supercritical Fluids are typically performed. In addition, the solid−liquid−gas equilibrium line for the CO2 + Naproxen system was determined from (0.1 to 30) MPa. The solubility data are correlated by three different methods: two methods for the density−solubility correlation and one method for the pressure−solubility correlation. Different literature data and predictions of the sublimation pressure of Naproxen, which are required for the solubility correlation, are compared.
Use of the Voigt function in a single-line method for the analysis of X-ray diffraction line broadening

The use of the Voigt function for the analysis of the integral breadths of broadened X-ray diffraction line profiles forms the basis of a rapid and powerful single-line method of crystallite-size and strain determination which is easy to apply. To avoid graphical methods or interpolation from tables, empirical formulae of high accuracy are used and an estimation of errors is presented, including the influence of line-profile asymmetry. The method is applied to four practical cases of size-strain broadening: (i) cold-worked nickel, (ii) a nitrided steel, (iii) an electrodeposited nickel layer and (iv) a liquid-quenched AlSi alloy.
The Effects of Heat Treatment on Some Mechanical Properties of Juvenile Wood and Mature Wood of Eucalyptus grandis

Heat treatment is a well-known method for modifying wood that is applied in different ways, and treatment schedules change from tree to tree. This treatment improves the physical properties of wood but, in general, it reduces the mechanical properties of wood. The effects of heat treatment on the mechanical properties of juvenile and mature wood of the same tree species have not been well-defined. Therefore, we focused our study on the differences in the mechanical properties of juvenile wood and mature wood of Eucalyptus grandis after both were subjected to heat treatment. Wood samples were treated at temperatures of 120, 150, and 180°C for 4, 6, and 8 h. The test results showed that decreases in the mechanical properties of juvenile wood (e.g., modulus of elasticity (MOE), modulus of rupture (MOR), compression strength (CS), and impact bending (IB)) were greater than the decreases that occurred in mature wood that was heat treated at the same conditions.
Pulsed PECVD for Low-temperature Growth of Vertically Aligned Carbon Nanotubes†

Pulsed plasma-enhanced (PE)CVD is used for the growth of vertically aligned multiwall carbon nanotubes (CNTs) at a low temperature range of 350–490 °C. A pulsed plasma is generated by the application of a rectangular negative pulse to the substrate electrode with an on time of 4.5 μs, off time of 5.5 μs, duty cycle of 45%, and pulse repetition frequency of 100 kHz. CNTs are synthesized from Ni catalyst film of 20–40 nm thickness deposited on a silicon substrate under pressures of 0.01 and 0.5 Torr by magnetron sputtering. The effect of Ni catalyst film morphology on low temperature growth of CNTs by pulsed PECVD is studied. It is found that CNTs grown from Ni catalyst films depend on the process pressure employed to prepare the film by magnetron sputtering. A comparison with the direct current (DC) discharge-produced CNTs reveals that the growth rate of pulsed plasma-produced CNTs is two times higher. CH species density is studied using optical emission spectroscopy (OES) by an actinometrical approach, which shows that DC discharge plasma has a higher CH concentration, but still has a lower growth rate. Further, it is observed that using pulsed plasma, growth of CNTs is possible at temperatures down to 350 °C, whereas in the case of DC discharge plasma, CNTs growth is possible only at temperatures down to 450 °C in the present experimental set-up. Possible reasons for the better performance of pulsed plasma in respect of growth rate and low temperature growth are discussed.
Rupture of thin liquid films from Newtonian and viscoelastic liquids. Bursting behaviour of Newton-black films

Holes in very thin liquid films, stabilized by surfactants, sometimes show retardation in their expansion rates. This is a new, and quite unexpected observation, that we made by the use of ultra-rapid flash photographic techniques. It contradicts the accepted idea, that, owing to conservation of momentum, the rim velocity of a hole that expands in a thin liquid film must be constant. Indeed, thicker films of sodium dodecylsulfate (SDS) solutions, including the [common-black] equilibrium film of ca. 10 nm thickness have the normal, constant bursting rates. However, the thinner [Newton-black] films which can be formed from these same solutions burst in an anomalous, retarded fashion. Moreover, the rim of the expanding holes in these films is not toroidal; it has a scalloped appearance, small droplets issuing from the loci where the rim trails behind. Free vertical films drawn from a viscoelastic film also show retardation of the bursting rate. However, whereas, in SDS films, the transition to this type of bursting is abrupt between the common-black film and the Newton-black film, it is gradual from the thicker films to the thinnest Newton-black film for these solutions. We assume, therefore, that, although it is formed from a Newtonian liquid, a Newton-black film from an SDS solution has a storage modulus like a thicker viscoelastic film. The anomalous bursting behaviour of such films reflects a molecular structure which is more like a liquid-crystalline bilayer.The deviations from the classical (Culick) model for the rim velocity of an expanding hole in a liquid film can be described in terms of film elements being deformed at the transition from the film to the rim. Elastic energy is then (temporarily) stored in a molecular network structure, which is characterized by a correlation length ξ. When the film thickness becomes smaller than ξ, the elastic modulus becomes dependent on the film thickness. On this basis we have found a qualitative explanation for the observations on decelerating film bursts with viscoelastic solutions and Newton-black films.
Enormous Hyper-Rayleigh Scattering from Nanocrystalline Gold Particle Suspensions

The recent emergence of advanced technological applications for colloidal gold suspensions and related particle assemblies and interfaces has created a demand for new chemical and physical techniques with which to characterize them. For macroscopic samples/interfaces, coherent second harmonic generation (SHG) has proven itself a useful characterization tool due, at least in part, to metal-based plasmon enhancement. In an effort to defeat or bypass the size restrictions inherent to SHG, we have utilized a related incoherent methodology, hyper-Rayleigh scattering (HRS), to interrogate aqueous colloidal suspensions of 13 nm diameter gold particles. The nanoscale particles have proven to be remarkably efficient scatterers; when evaluated in terms of the first hyperpolarizability (β), HRS signals from the gold particles substantially surpass those observable from the best available molecular chromophores. Moreover, the present experiments indicate that β is highly sensitive to colloid aggregation and imply tha.
Reduced graphene oxide–polyaniline hybrid: Preparation, characterization and its applications for ammonia gas sensing

Here we present a useful ammonia (NH3) gas sensor based on reduced graphene oxide (RGO)–polyaniline (PANI) hybrids. PANI nanoparticles were successfully anchored on the surface of RGO sheets by using RGO–MnO2 hybrids as both of the templates and oxidants for aniline monomer during the process of polymerization. The resultant RGO–PANI hybrids were characterized by transmittance electron microscopy, infrared spectroscopy, Raman spectroscopy, UV-Vis spectroscopy, and scanning electron microscopy. The NH3 gas sensing performance of the hybrids was also investigated and compared with those of the sensors based on bare PANI nanofibers and bare RGO sheets. It was revealed that the synergetic behavior between both of the candidates allowed excellent sensitivity and selectivity to NH3 gas. The RGO–PANI hybrid device exhibited much better (3.4 and 10.4 times, respectively, with the concentration of NH3 gas at 50 ppm) response to NH3 gas than those of the bare PANI nanofiber sensor and bare graphene device. The combination of the RGO sheets and PANI nanoparticles facilitated the enhancement of the sensing properties of the final hybrids, and pave a new avenue for the application of RGO–PANI hybrids in the gas sensing field.
Micropollutants removal and operating strategies in ultrafiltration membrane systems for municipal wastewater treatment : Preliminary results

Membrane systems are reported to enhance the removal of micropollutants (heavy metals and organic persistent compounds) from wastewaters. However, with regard to real municipal wastewater, where the micropollutants are present at very low concentrations, the debate on the real convenience of operating membrane systems is still ongoing. This paper presents the preliminary results from a pilot study where the removal of several micropollutants (80 compounds, grouped in the families of metals and metalloids, polynuclear aromatic hydrocarbons (PAH), volatile organic compounds (VOC), halogenated volatile organic compounds (HVOC)) from real municipal wastewater was studied using an ultrafiltration membrane system. With the purpose to optimize the removal performances, the prime objective was to determine the best plant configuration, tertiary filtration, or membrane bioreactor, as well as the best operating parameters, with particular concern to the activated sludge concentration. To expand the practical interest of the results for application in real plants, the sludge filterability also was studied according to different activated sludge concentrations and permeate fluxes. The objective was to estimate operating parameters able to enhance the removal of micropollutants and optimize the ultrafiltration process. After one year of experimentation, the results that were obtained gave important indications about the real role of the membrane system. The membrane not only demonstrated that it could be a simple barrier against the particulate pollutants, but it also demonstrated that it can enhance the removal of dissolved micropollutants, thanks to the “layer effect”.
Preparation and Crystal Structure of Diaqua(μ-5,5'-bistetrazolato-κ4N1,N2,N5,N6)copper(II)

The crystal structure of the coordination polymer diaqua(μ-5,5'-bistetrazolato-κ4N1,N2,N5,N6)copper(II) was determined by X-ray diffraction. The copper atoms are connected to chains over the bridging 5,5'-bistetrazolato ligand. The energetic properties of the compound were investigated, such as thermal behavior and sensitivities (shock, friction, electrical spark).
Isotropic and anisotropic composition fluctuations close to the order-to-disorder transition in an asymmetric diblock copolymer melt subjected to reciprocating shear fields

An asymmetric poly(ethylene-propylene)-poly(ethylethylene) (PEP-PEE) diblock copolymer was examined near the order-to-disorder transition temperature, TODT, by small-angle neutron scattering as a function of shear rate, $\dot{\gamma}$. Heating in the absence of shear disorders the material from a hexagonal structure at TODT=155±1 ○C. Application of a reciprocating simple shear field markedly influences the phase behavior near the ODT. Application of shear while heating increases TODT consistent with the theoretical prediction, $T_{\rm ODT}\sim\dot{\gamma}^{2} $. During fast cooling studies we observe an additional characteristic temperature, TS, at which the material spontaneously orders, which we interpret as a stability (i.e., spinodal) limit. this result also agrees with the theoretical prediction, $\tau_{\rm S}\sim\dot{\gamma}^{-1/3}$. Upon cessation of shear at temperatures close to but above the quiescent TODT a transient phase is observed before the system macroscopically disorders. The transient structure has a symmetry compatible with spheres arranged on a body centered cubic (BBC) space lattice, or undulating cylinders of the minority component (PEE). Anisotropic (i.e. lattice pinned) fluctuations can also be observed close to, but below, TODT upon heating the hexagonal structure under shear free conditions.
Synthesis of N,N,N-Trimethyl-1-Adamantyl Quaternary Ammonium Hydroxide and Technology Development

N,N-dimethyl-1-adamantane was synthesized from amantadine through Eschweiler-Clarke reaction, The optimal ratio of amantadine, formic acid and formaldehyde was 1:5:4, and the reaction time was 18 h at 98°C.The product yield was 93.4% on these conditions. N,N,N-trimethyl-1-adamantyl quaternary ammonium salt then was synthesized, the product yield was 90.5%, succeeding eco-friendly procedure technology was developed. N,N,N-trimethyl-1-adamantyl quaternary ammonium hydroxide was obtained finally, target product yield was 84.3%. The structure of compounds were characterized by 1H NMR, 13C NMR, MS and GC-MS.