A modified thermodynamic insight to deliquescence of a void‐containing nanocrystal confirmed by MD simulation

Existence of voids in crystalline structures can affect their physical and chemical properties considerably. When the size of the crystal reaches to nanoscale, experimental determination of its void fraction is difficult. In this work, a molecular dynamics approach is introduced to find equilibrium void fractions of a simple cubic (CsCl) and fcc (KCl) nanocrystals by determination of their deliquescence relative humidity (DRH) for different sizes and void fractions and extrapolation of the results to the bulk limit. To confirm the simulation results, the size dependency of DRH to the nanoparticle size was studied thermodynamically by inclusion of size‐dependent density of water nanodroplet which leads to a simple homographic equation. This method proposes the equilibrium void percents of CsCl and KCl nanoparticles to be 10 and 15%, respectively, which are obtained by extrapolation of the results to the bulk limit. The success of obtained Möbius function was also confirmed by fitting it to experimental data for deliquescence of NaCl nanoparticles which implies the importance of considering density of water nanodroplet as a size dependent quantity. Also, using the mentioned thermodynamic approach, void dependency of deliquescence for the nanoparticles was found to be as a quasi‐linear trend which is compatible with the simulation results. It is noticeable that the approach used this work for determination of equilibrium void fraction is only valid if the utilized force fields are accurate. © 2016 American Institute of Chemical Engineers AIChE J, 62: 4066–4077, 2016     

Investigation of β phase formation in piezoelectric response of electrospun polyvinylidene fluoride nanofibers: LiCl additive and increasing fibers tension

As a piezoelectric polymer, poly (vinylidene fluoride) (PVDF) is attractive in energy conversion applications between electrical and mechanical forms because of its low cost, high flexibility, and biocompatibility. The piezoelectricity of electrospun PVDF polymer is due to changes in the crystalline structure (e.g., creating the β‐phase) during the electrospinning process. This research focuses on two approaches for investigation of β Phase formation: (1) addition of LiCl in different concentrations (0.001, 0.00133, 0.002, 0.004 wt%) as inorganic salt to the polymer solution, (2) increasing tension along the fiber axis by increasing the collector drum speed during the aligning process. Performances of these structures were evaluated by using X‐ray diffraction (XRD), Fourier Transform Infrared (FTIR), differential scanning calorimetry (DSC), and scanning electron microscopy (SEM). A one‐step nano‐generator and cost‐effective package based on electrospun nanofibers was presented to measure output voltages as a performance factor. Results show that the addition of LiCl leads to β Phase formation in the crystalline structure, decreasing fiber diameter to 65 nm, and increment in the work of rupture and piezoelectric output. Moreover, the results show that increasing collector drum speed causes the alignment of β‐crystallites along the fiber axis and subsequently no considerable effect on the formation of β‐phases and output voltage. POLYM. ENG. SCI., 56:61–70, 2016. © 2015 Society of Plastics Engineers     

Flocculation and viscoelastic behavior of industrial papermaking suspensions

The effects of the surface charge type and density C496, C492 and A130LMW polyacrylamides (PAMs) on the rheological behavior of real industrial papermaking suspensions were quantitatively related to the degree of flocculation for the same industrial papermaking suspensions. The floc sizes were larger but less dense when anionic PAM was used, and this due to the repulsive forces between the anionic PAM and colloidal particles, leading to the development of open structure flocs of less density. On the other hand, rheological measurements showed that the papermaking suspension is thixotropic with a measurable yield stress. The results showed that the magnitude of the critical stress, τ _c , complex viscosity, η*, elastic modulus, G′, and viscous modulus, G″, depend on the number of interactions between the PAM chains and particle surface and the strength of those interactions. Cationic PAM showed higher values of η*, G′, G″ and τ _c compared to anionic PAM. This behavior is in good agreement with Bingham yield stress, τ _B , adsorption and effective floc density results. Similar to oscillatory measurements, creep measurements also showed that the deformation was much lower for the cationic PAM based suspensions than for the anionic PAM based suspensions. Furthermore, the results revealed that increasing the cationic PAM surface charge decreases the floc size but increases the adsorption rate, elasticity and effective floc density proposing differences in the floc structures, which are not revealed clearly in the Bingham yield stress measurements.     

Chemical vapor deposition of poly(3‐alkylthiophene) nanoparticles on fabric: Chemical and electrochemical characterization

Chemical vapor deposition of poly(3‐methylthiophene) and poly (3‐hexylthiophene) as conductive polymers on the surface of polyester fabrics was successfully obtained. Fourier transform infrared spectroscopy confirmed the formation of polymers on surface of fabrics (the fingerprint of polythiophenes, υ 600–1500 cm^?1). The uniformity of deposition and nanoparticles (average size of 60 nm) were proved with scanning electron microscopy. Electrochemical impedance spectroscopy showed that P3HT‐coated samples offer higher conductivity in compared to P3MT‐coated samples. The impedance modulus of P3HT‐coated samples was lowered nine times to that of row materials and reached to c8000 Ω. The samples have also shown electrochromic properties under electrical current, changing its color from yellowish green at 0 V to dark green at +12 V for poly (3‐hexylthiophene) samples and from brown at 0 V to red at +12 V for poly(3‐methylthiophene)‐coated fabrics (V = 0 V, λ = 450 nm; V = 12 V, λ = 650 nm). © 2014 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2014 , 131, 40673.     

Nickel‐Catalyzed Reductive Benzylation of Aldehydes with Benzyl Halides and Pseudohalides

The reductive benzylation of aromatic and aliphatic aldehydes with benzylic halides is reported using a nickel/zinc catalyst system. In addition to benzylic halides, the first report on the addition of benzylic triflates, acetates, tosylates and tritylates to aldehydes is also presented. By this new method a range of alcohols was synthesized efficiently from aldehydes and benzylic substrates at room temperature in moderate to high yields. The mild reaction conditions and good functional group tolerance make this nickel‐catalyzed process synthetically useful for the synthesis of diverse benzylic alcohols.

     

Processing of High‐Density Magnesia Spinel Electro‐Conducting Ceramic Composite and its Oxidation at 1400°C

Dense conductive ceramic composites of MgAl₂O₄ and MoSi₂ were processed using combustion synthesis under‐load methodology. The starting reactants were blends of MoO₃, SiO₂, MgO, and Al powders. The study revealed that to obtain dense composite with homogeneous microstructure, 30 wt. % of MoSi₂, 18.5 μm Al average particle size, and 175 MPa load are required. The produced dense composite was found to have a low apparent porosity (<1.0 vol. %), moderate density 4.61 g/cm³, and low electrical resistivity 0.3 Ωcm. The dense composite exhibited excellent thermodynamic stability between its phases at 1400°C in open atmosphere.     

Magnetron sputtered Dy_2O_3 with chromium and copper contents for antireflective thin films with enhanced absorption

Dy_2O_3 is a rare earth oxide having a number of advanced applications in various fields including protective or antireflective coatings, Main objective of this novel research work is to check the effect of Cr and Cu addition on different properties of Dy_2O_3 and achievement of antireflective thin films with enhanced abso rption. Thin films of these materials we re deposited using DC magnetron with reactive cosputtering. XRD studies reveals the crystalline nature of thin films having Dy_2O_3(222) reflection in all samples with Cr_2O_3(116) and CuO(111) reflections in Cr and Cu containing compositions. Field emission scanning electron microscopy demonstrates the homogeneous deposition of thin films with uniform shape, size and distribution of grains. Refractive index, extinction coefficient and absorption coefficient significantly increase while optical reflectance decreases with Cr and Cu mediation corroborating an improved antireflective mechanism. The imaginary part of dielectric constant is found to increase slightly with low tangent loss for Cr containing composition co nsidered favorable for energy storage applications.     

Tea and coffee consumption in relation to vitamin D and calcium levels in Saudi adolescents

ABSTRACT: BACKGROUND: Coffee and tea consumption was hypothesized to interact with variants of vitamin D-receptor polymorphisms, but limited evidence exists. Here we determine for the first time whether increased coffee and tea consumption affects circulating levels of 25-hydroxyvitamin D in a cohort of Saudi adolescents. METHODS: A total of 330 randomly selected Saudi adolescents were included. Anthropometrics were recorded and fasting blood samples were analyzed for routine analysis of fasting glucose, lipid levels, calcium, albumin and phosphorous. Frequency of coffee and tea intake was noted. 25-hydroxyvitamin D levels were measured using enzyme-linked immunosorbent assays. RESULTS: Improved lipid profiles were observed in both boys and girls, as demonstrated by increased levels of HDL-cholesterol, even after controlling for age and BMI, among those consuming 9--12 cups of coffee/week. Vitamin D levels were significantly highest among those consuming 9--12 cups of tea/week in all subjects (p-value 0.009) independent of age, gender, BMI, physical activity and sun exposure. CONCLUSION: This study suggests a link between tea consumption and vitamin D levels in a cohort of Saudi adolescents, independent of age, BMI, gender, physical activity and sun exposure. These findings should be confirmed prospectively.     

Structure effect of some amine derivatives on corrosion inhibition efficiency for carbon steel in acidic media using electrochemical and Quantum Theory Methods

The structure effect on corrosion inhibition of two amines and their derivatives is the main object of this article. The first amine was 1,8-diaminooctane and its ethoxylated (50 e.o.) 1,8-diaminooctane and propoxylated (50 p.o.) 1,8-diaminooctane. The second amine is the tetraethylenepentamine and its ethoxylated (50 e.o.) and propoxylated (50 p.o.) derivatives. The investigations were carried out by open circuit potential, potentiodynamic polarization, electrochemical impedance, quantum calculations and SEM measurements. The data obtained for the first amine showed the minimum inhibition efficiency (65.5%), meanwhile the maximum inhibition efficiency was 78.9% for its propoxylated derivative. On the other hand the maximium inhibition efficiency was 91% for the second propoxylated amine. The electronic properties; HOMO and LUMO energy levels, energy gap, dipole moment, polarizability, log P, total energy, charge densities, area/molecule and hydration energy have been calculated. The inhibition efficiency was calculated theoretically using the electronic parameters. From the obtained results, there is a significant difference between the inhibition efficiency of the electronic and the inhibition efficiency experimentally. The results were discussed on the light of the chemical structure of the used inhibitors. In general, the inhibition efficiency is affected by the shape and structure of the molecule.