Nonequilibrium Molecular Dynamics Simulations of Molten Sodium Chloride

The main problems arising in all far-from-equilibrium simulations come from temperature control. When local flows become important, it is not a simple matter to distinguish between the flow velocity and thermal motion. A way to bypass this problem is to control the temperature given by the configurational expression, which does not depend on velocity. The responses of molten NaCl to strong shear and strong constant and oscillating electric fields using kinetic and configurational thermostats are compared. The differences in response increase with the increase in the external perturbation, and in very strong fields one can observe striking structural differences. In the case of shear flow, the differences are of a general nature seen in all liquids (the appearance of a string phase with kinetic thermostats), while in an electric field they are peculiar to ionic fluids and are related to the degree of dissociation. Some structural properties can be deduced by evaluating the configurational temperature expression.     

Structural and electrical properties of evaporated ZnTe thin films

Zinc telluride thin films of various thicknesses are deposited by vacuum evaporation onto glass substrates at room temperature. The X-ray diffraction technique is used to determine the crystalline structure and grain size of the films, respectively. The structure was found to be cubic with preferential orientation along a (1 1 1) plane and crystallite size of about 50-80 nm. The degree of preferred orientation and crystallite size are increased as the film thickness increases. The current density-voltage (J-V) characteristics showed ohmic conduction in the lower voltage range and space-charge-limited conductivity in the higher voltage range. Capacitance measurements indicated that the films have a relative permittivity, ε_r, of approximately 8.19. Further evidence for this conduction process was provided by linear dependence of V_t on d². Analysis of the results yielded hole concentration , which is correlated with the structural properties.     

Electroactive Shape Memory Effect of Polyurethane Composites Filled with Carbon Nanotubes and Conducting Polymer

We report the electroactive shape memory composites obtained by shape memory polyurethane block copolymer (PU) and multi-walled carbon nanotubes (MWNTs), and polypyrrole (PPy). An addition of combined MWNTs and PPy contributed to an enhancement in conductivity of PU-MWNTs composites. PU containing 2.5% MWNTs showed better mechanical and thermal properties than other composites, but conductivity was not sufficient for showing the shape memory effect by applying electrical voltages. However, when the composite was lightly coated by PPy (2.5%), its conductivity was the highest than other composites. Such the conductivity of this composite was enough to show electroactive shape recovery by heating above transition temperature of 40-48°C due to melting of polycaprolactone soft segment domain. The good shape recovery of 90-96% could be obtained in the shape recovery test when an electric field of 25 V was applied.     

Excimer laser processing of inkjet-printed and sputter-deposited transparent conducting SnO2:Sb for flexible electronics

The feasibility of low-temperature fabrication of transparent electrode elements from thin films of antimony-doped tin oxide (SnO₂:Sb, ATO) has been investigated via inkjet printing, rf magnetron sputtering and post-deposition excimer laser processing. Laser processing of thin films on both glass and plastic substrates was performed using a Lambda Physik 305i excimer laser, with fluences in the range 20-100 mJ cm^− 2 reducing sheet resistance from as-deposited values by up to 3 orders of magnitude. This is consistent with TEM analysis of the films that shows a densification of the upper 200 nm of laser-processed regions.     

Novel Percolation Mechanism in PMMA Matrix Composites Containing Segregated ITO Nanowire Networks

Poly(methyl methacrylate) (PMMA)/indium tin oxide (ITO) nanocomposites were prepared by mechanical mixing and compression molding in order to study the properties and microstructure of the composites. The composites were examined by optical and scanning electron microscopy, impedance spectroscopy, and UV‐VIS spectrophotometry. It was observed that upon compaction of the powders above the glass‐transition temperature of the matrix, the PMMA transforms from spherical to polyhedral‐shaped, and develops sharp edges and flat faces. The ITO nanoparticles do not penetrate the polymer particles, resulting in a novel segregated network microstructure. Excellent correlation between the electrical, optical, and microscopy data also provide good insight about the behavior of the filler as the content is increased in the nanocomposites. There is strong evidence that the ITO nanoparticles are extensively displaced during compaction as the PMMA powders become polyhedral‐shaped. Our results indicate that percolation occurs due to the ITO forming a continuous network along the edges of the faceted PMMA particles. The ITO nanoparticles do not appear on the faces of the PMMA particles until after a percolation path has formed and a marked increase in electrical conductivity has occurred. This behavior significantly diverges from previous models for segregated network microstructures which proposed that percolation occurred as the result of limited displacement of the filler during compaction of the mixed powders.     

Influences of Bentonite on conductivity of composite solid alkaline polymer electrolyte PVA-Bentonite-KOH-H2O

The influence of the dopant Bentonite, on the ionic conductivity of the PVA-KOH-H₂O alkaline solid polymer electrolyte (ASPE) is studied. The results show that the addition of Bentonite has both positive and negative effects on the ionic conductivity of ASPE. At lower KOH and H₂O contents, the addition of Bentonite can break the continuous ion conducting phase of the ASPE, and therefore decrease the ASPE conductivity. However, the addition of Bentonite can also increase the KOH content in PVA matrix. This greatly increases the conductivity of the ASPE especially at higher water content. A highest ionic conductivity of 0.11 S cm⁻¹ is reached at room temperature. A maximum ionic conductivity value is observed at relative lower water content for different amount of Bentonite-doped ASPE. The temperature dependence of the ionic conductivity is of the Arrhenius type. The ion transfer activation energy Ea, in the order of 4-6 kJ mol⁻¹, heavily depends on the Bentonite content. XRD and SEM tests show that PVA in the Bentonite-doped ASPE is of amorphous structure, and there are lots of interspaces in the composite ASPE inner structure. The composite electrolyte has good electrochemical stability window and good charged-discharge property in secondary Zn-Ni cells at low charge-discharge rate.     

Modifying the Electronic Character of Single‐Walled Carbon Nanotubes Through Anisotropic Polymer Interaction: A Raman Study

Using Raman spectroscopy, we demonstrate that the anisotropic interaction between single‐walled carbon nanotubes (SWNTs) and poly(methyl methacrylate) (PMMA) causes significant changes in the electronic properties of their composites. Two different procedures were used to prepare the composites: melt blending and in‐situ UV polymerization. Resonant Raman studies relate the electronic density of states (DOS) of the SWNTs to the corresponding vibration symmetry changes of both the PMMA and the SWNTs. Our results show that, in the melt‐blended sample, the SWNTs—originally semiconducting—became predominantly metallic. The changes in the electronic properties were also confirmed by dielectric constant measurements. We propose that the anisotropic interaction between PMMA and SWNTs in the melt‐blended composite is the dominant reason for the observed electronic character change.     

High-throughput screening of ionic conductivity in polymer membranes

Combinatorial and high-throughput techniques have been successfully used for efficient and rapid property screening in multiple fields. The use of these techniques can be an advantageous new approach to assay ionic conductivity and accelerate the development of novel materials in research areas such as fuel cells. A high-throughput ionic conductivity (HTC) apparatus is described and applied to screening candidate polymer electrolyte membranes for fuel cell applications. The device uses a miniature four-point probe for rapid, automated point-to-point AC electrochemical impedance measurements in both liquid and humid air environments. The conductivity of Nafion^® 112 HTC validation standards was within 1.8% of the manufacturer's specification. HTC screening of 40 novel Kynar^® poly(vinylidene fluoride) (PVDF)/acrylic polyelectrolyte (PE) membranes focused on varying the Kynar^® type (5×) and PE composition (8×) using reduced sample sizes. Two factors were found to be significant in determining the proton conducting capacity: (1) Kynar^® PVDF series: membranes containing a particular Kynar^® PVDF type exhibited statistically identical mean conductivity as other membranes containing different Kynar^® PVDF types that belong to the same series or family. (2) Maximum effective amount of polyelectrolyte: increments in polyelectrolyte content from 55 wt% to 60 wt% showed no statistically significant effect in increasing conductivity. In fact, some membranes experienced a reduction in conductivity.     

Development of high strength ferritic steel for interconnect application in SOFCs

High-Cr ferritic model steels containing various additions of the refractory elements Nb and/or W were studied with respect to oxidation behaviour (hot) tensile properties, creep behaviour and high-temperature electrical conductivity of the surface oxide scales. Whereas W additions of around 2 wt.% had hardly any effect on the oxidation rates at 800 and 900 °C, Nb additions of 1% led to a substantially enhanced growth rate of the protective surface oxide scale. It was found that this adverse effect can be alleviated by suitable Si additions. This is related to the incorporation of Si and Nb into Laves phase precipitates which also contribute to increased creep and hot tensile strength. The dispersion of Laves phase precipitates was greatly refined by combined additions of Nb and W. The high-temperature electrical conductivity of the surface oxide scales was similar to that of the Nb/W-free alloys. Thus the combined additions of Nb, W and Si resulted in an alloy with oxidation resistance, ASR contribution and thermal expansion comparable to the commercial alloy Crofer 22 APU, but with creep strength far greater than that of Crofer 22 APU.     

Morphology and conductivity of polyaniline sub-micron fibers prepared by electrospinning

Sub-micron fibers of pure polyaniline (PANI) doped with sulfuric acid or hydrochloric acid were prepared by electrospinning PANI with suitable molecular weight dissolved in hot sulfuric acid. A modified electrospinning setup was employed with a coagulation bath as a collector, where dilute sulfuric acid was used as coagulation bath. The factors influencing the morphology and conductivity of the synthesized PANI fibers were investigated, including the concentration of dilute H₂SO₄ solution in the coagulation bath, the doped PANI concentration in H₂SO₄ solution, the type of doping acid and the voltage applied to the solution. The morphologies of doped PANI fibers were characterized by scanning electron microscope (SEM). The structure of the resulting fibers was analyzed by Fourier transform infrared spectroscopy and UV–vis spectrometer. The conductivity of PANI fibers were characterized by I–V characteristics. Homogeneous PANI fibers with a diameter of 370 nm and a high conductivity of 52.9 S/cm were prepared. The possible mechanisms of different morphology formation and conductivity of PANI fibers were also discussed.