Estimation of activation energy for electroporation and pore growth rate in liquid crystalline and gel phases of lipid bilayers using molecular dynamics simulations

Molecular dynamics simulations of electroporation in POPC and DPPC lipid bilayers have been carried out at different temperatures ranging from 230 K to 350 K for varying electric fields. The dynamics of pore formation, including threshold field, pore initiation time, pore growth rate, and pore closure rate after the field is switched off, was studied in both the gel and liquid crystalline (L-alpha) phases of the bilayers. Using an Arrhenius model of pore initiation kinetics, the activation energy for pore opening was estimated to be 25.6 kJ mol(-1) and 32.6 kJ mol(-1) in the L-alpha phase of POPC and DPPC lipids respectively at a field strength of 0.32 V nm(-1). The activation energy decreases to 24.2 kJ mol(-1) and 23.7 kJ mol(-1) respectively at a higher field strength of 1.1 V nm(-1). At temperatures below the melting point, the activation energy in the gel phase of POPC and DPPC increases to 28.8 kJ mol(-1) and 34.4 kJ mol(-1) respectively at the same field of 1.1 V nm(-1). The pore closing time was found to be higher in the gel than in the L-alpha phase. The pore growth rate increases linearly with temperature and quadratically with field, consistent with viscosity limited growth models.

Synthesis, and crystal and electronic structure of sodium metal phosphate for use as a hybrid capacitor in non-aqueous electrolyte

Energy storage devices based on sodium have been considered as an alternative to traditional lithium based systems because of the natural abundance, cost effectiveness and low environmental impact of sodium. Their synthesis, and crystal and electronic properties have been discussed, because of the importance of electronic conductivity in supercapacitors for high rate applications. The density of states of a mixed sodium transition metal phosphate (maricite, NaMn1/3Co1/3Ni1/3PO4) has been determined with the ab initio generalized gradient approximation (GGA)+Hubbard term (U) method. The computed results for the mixed maricite are compared with the band gap of the parent NaFePO4 and the electrochemical experimental results are in good agreement. A mixed sodium transition metal phosphate served as an active electrode material for a hybrid supercapacitor. The hybrid device (maricite versus carbon) in a nonaqueous electrolyte shows redox peaks in the cyclic voltammograms and asymmetric profiles in the charge-discharge curves while exhibiting a specific capacitance of 40 F g(-1) and these processes are found to be quasi-reversible. After long term cycling, the device exhibits excellent capacity retention (95%) and coulombic efficiency (92%). The presence of carbon and the nanocomposite morphology, identified through X-ray photoelectron spectroscopy (XPS) and transmission electron microscopy (TEM) studies, ensures the high rate capability while offering possibilities to develop new cathode materials for sodium hybrid devices.

DLTS analysis of amphoteric interface defects in high-TiO2 MOS structures prepared by sol-gel spin-coating

High-kappa TiO2 thin films have been fabricated from a facile, combined sol-gel spin - coating technique on p and n type silicon substrate. XRD and Raman studies headed the existence of anatase phase of TiO2 with a small grain size of 18 nm. The refractive index `n' quantified from ellipsometry is 2.41. AFM studies suggest a high quality, pore free films with a fairly small surface roughness of 6 angstrom. The presence of Ti in its tetravalent state is confirmed by XPS analysis. The defect parameters observed at the interface of Si/TiO2 were studied by capacitance - voltage (C - V) and deep level transient spectroscopy (DLTS). The flat - band voltage (V-FB) and the density of slow interface states estimated are -0.9, -0.44 V and 5.24x10(10), 1.03x10(11) cm(-2); for the NMOS and PMOS capacitors, respectively. The activation energies, interface state densities and capture cross -sections measured by DLTS are E-V + 0.30, E-C - 0.21 eV; 8.73x10(11), 6.41x10(11) eV(-1) cm(-2) and 5.8x10(-23), 8.11x10(-23) cm(2) for the NMOS and PMOS structures, respectively. A low value of interface state density in both P-and N-MOS structures makes it a suitable alternate dielectric layer for CMOS applications. And also very low value of capture cross section for both the carriers due to the amphoteric nature of defect indicates that the traps are not aggressive recombination centers and possibly can not contribute to the device operation to a large extent. (C) 2015 Author(s).

Instrumentation and control of a two-stage 4-bed silica gel plus water adsorption cooling cum desalination system

This paper presents the instrumentation and control architecture for a laboratory based two-stage 4-bed silica gel + water adsorption system. The system consists of primarily two fluids: refrigerant (water vapour) and heat transfer fluid (water) flowing through various components. Heat input to the system is simulated using multiple heaters and ambient air is used as the heat sink. The laboratory setup incorporates a real time National Instruments (NI) controller to control several digital and analog valves, heaters, pumps and fans along with simultaneous data acquisition from various flow, pressure and temperature sensors. The paper also presents in detail the various automated and manual tasks required for successful operation of the system. Finally the system pressure and temperature dynamics are reported and its performance evaluated for various cycle times. (C) 2015 Elsevier Ltd. All rights reserved.

High-kappa TiO2 Thin Film Prepared by Sol-Gel Spin-Coating Method

High-k TiO2 thin film on p-type silicon substrate was fabricated by a combined sol-gel and spin coating method. Thus deposited titania film had anatase phase with a small grain size of 16 nm and surface roughness of congruent to 0.6 nm. The oxide capacitance (C-ox), flat band capacitance (C-FB), flat band voltage (V-FB), oxide trapped charge (Q(ot)), calculated from the high frequency (1 MHz) C-V curve were 0.47 nF, 0.16 nF, -0.91 V, 4.7x10(-12) C, respectively. As compared to the previous reports, a high dielectric constant of 94 at 1 MHz frequency was observed in the devices investigated here and an equivalent oxide thickness (EOT) was 4.1 nm. Dispersion in accumulation capacitance shows a linear relationship with AC frequencies. Leakage current density was found in acceptable limits (2.1e-5 A/cm(2) for -1 V and 5.7e-7 A/cm(2) for +1 V) for CMOS applications.

Study on Low Temperature DC Electrical Conductivity of SnO2 Nanomaterial Synthesized by Simple Gel Combustion Method

Nanocrystalline tin oxide (SnO2) material of different particle size was synthesized using gel combustion method by varying oxidizer (HNO3) and keeping fuel as a constant. The prepared samples were characterized by X-Ray Diffraction (XRD), Scanning Electron Microscope (SEM) and Energy Dispersive Analysis X-ray Spectroscope (EDAX). The effect of oxidizer in the gel combustion method was investigated by inspecting the particle size of nano SnO2 powder. The particle size was found to be increases with the increase of oxidizer from 8 to 12 moles. The X-ray diffraction patterns of the calcined product showed the formation of high purity tetragonal tin (IV) oxide with the particle size in the range of 17 to 31 nm which was calculated by Scherer's formula. The particles and temperature dependence of direct (DC) electrical conductivity of SnO2 nanomaterial was studied using Keithley source meter. The DC electrical conductivity of SnO2 nanomaterial increases with the temperature from 80 to 300K and decrease with the particle size at constant temperature.

High-kappa TiO2 Thin Film Prepared by Sol-Gel Spin-Coating Method

High-k TiO2 thin film on p-type silicon substrate was fabricated by a combined sol-gel and spin coating method. Thus deposited titania film had anatase phase with a small grain size of 16 nm and surface roughness of congruent to 0.6 nm. The oxide capacitance (C-ox), flat band capacitance (C-FB), flat band voltage (V-FB), oxide trapped charge (Q(ot)), calculated from the high frequency (1 MHz) C-V curve were 0.47 nF, 0.16 nF, -0.91 V, 4.7x10(-12) C, respectively. As compared to the previous reports, a high dielectric constant of 94 at 1 MHz frequency was observed in the devices investigated here and an equivalent oxide thickness (EOT) was 4.1 nm. Dispersion in accumulation capacitance shows a linear relationship with AC frequencies. Leakage current density was found in acceptable limits (2.1e-5 A/cm(2) for -1 V and 5.7e-7 A/cm(2) for +1 V) for CMOS applications.

Investigations into the structural and down-shifting and up-conversion luminescence properties of Ba2Na1-3xErxNb5O15 (0 <= x <= 0.06) nanocrystalline phosphor synthesized via sol-gel route

The present work deals with the structural and efficient down-shifting (DS) and up-conversion (UC) luminescence properties of erbium ion (Er3+) doped nanocrystalline barium sodium niobate (Ba2Na1-3xErxNb5O15, where x = 0, 0.02, 0.04 and 0.06) powders synthesized via novel citrate-based sol-gel route. The monophasic nature of the title compound was confirmed via x-ray powder diffraction followed by FT-IR studies. High-resolution transmission electron microscopy (HRTEM) facilitated the establishment of the nanocrystalline phase and the morphology of the crystallites. The Kubelka-Munk function, based on diffused reflectance studies and carried out on nano-sized crystallites, was employed to obtain the optical band-gap. The synthesized nanophosphor showed efficient DS/PL-photoluminescence and UC luminescence properties, which have not yet been reported so far in this material. The material emits intense DS green emission on excitation with 378 nm radiation. Interestingly, the material gives intense UC emission in the visible region dominated by green emission and relatively weak red emission on 976 nm excitation (NIR laser excitation). Such a dual-mode emitting nanophosphor could be very useful in display devices and for many other applications.

Scaling analysis and numerical studies on water vapour adsorption in a columnar porous silica gel bed

This article presents a theoretical analysis of heat and mass transfer in a silica gel + water adsorption process using scaling principles. A two-dimensional columnar packed adsorber domain is chosen for the study, with side and bottom walls cooled and vapour inlet from the top. The adsorption process is initiated from the cold walls with a temperature jump of 15 K, whereas the water vapour supply is maintained at a constant inlet pressure of 1 kPa. The first part of the study is dedicated to deriving relevant scales for the adsorption process by an order of magnitude analysis of energy, continuity and momentum equations. In the latter part, the derived scales are compared with the outcome of numerical studies performed for various domain widths and aspect ratio of bed. A good correlation between scaling and simulation results is observed, thereby validating the scaling approach. (C) 2015 Elsevier Ltd. All rights reserved.

Investigations on structural, magnetic and electronic structure of Gd-doped ZnO nanostructures synthesized using sol-gel technique

GdxZn1-xO (x = 0, 0.02, 0.04 and 0.06) nanostructures have been synthesized using sol-gel technique and characterized to understand their structural and magnetic properties. X-ray diffraction (XRD) results show that Gd (0, 2, 4 and 6 %)-doped ZnO nanostructures crystallized in the wurtzite structure having space group C3(v) (P6(3)mc). Photoluminescence and Raman studies of Gd-doped ZnO powder show the formation of singly ionized oxygen vacancies. X-ray absorption spectroscopy reveals that Gd replaces the Zn atoms in the host lattice and maintains the crystal symmetry with slight lattice distortion. Gd L-3-edge spectra reveal charge transfer between Zn and Gd dopant ions. O K-edge spectra also depict the charge transfer through the oxygen bridge (Gd-O-Zn). Weak magnetic ordering is observed in all Gd-doped ZnO samples.

Optical and Morphological Properties of Sol Gel derived Titanium dioxide Films

Titanium oxide (Titania) thin films were synthesized on different substrates via the sol-gel dip-coating method using alkoxide solution. Some selected samples were also prepared with different percentage of Lead (Pb). The influence of Pb addition in precursor sol on the optical properties of titanium dioxide thin films was studied. The optical transmittance in the visible region has increased with increase in weight percentage of lead. The refractive index was slightly decreased with Pb addition. Crystallization of these coatings was achieved through thermal annealing at temperatures above 400 degrees C. The structural properties and surface morphology of the crystallized coatings were studied by Scanning Electron Microscopy. Increase in average grain size from 250 nm to 350 nm with increase in Pb concentration is observed. Films were appeared to more coarse with increase in Pb addition. An increase in Pb addition resulted increase in average roughness from 12 nm to 25 nm.

Effect of current density on the microstructure and corrosion properties of plasma electrolytic oxidation (PEO) coatings on AM50 Mg alloy produced in an electrolyte containing clay additives

Plasma electrolytic oxidation coatings were produced on AM50 Mg alloy in alkaline phosphate based electrolyte with montmorillonite clay additives employing current densities of 30, 60, and 120 mA/cm(2). The effect of current density on the microstructure and corrosion properties of the coating was investigated. The clay additives got melted and reactively incorporated into the coating forming an amorphous phase, at all the current densities. However, the coating was predominantly amorphous only at 30 mA/cm(2) and with increasing current density, increasing fractions of crystalline phases were formed. Higher current densities resulted in increased thickness of the coating, but reduced the compactness of the coatings. Electrochemical impedance spectroscopy tests in 0.5 wt.% (0.08 M) and 3.5 wt.% (0.6 M) NaCl solution revealed that the coatings processed at 30 mA/cm(2) exhibited a relatively better initial corrosion resistance owing to its relatively defect-free barrier layer and compactness of the coating. However, the presence of amorphous phases in significant amounts and lack of MgO in the coating resulted in increased rate of dissolution of the coatings and degradation of corrosion resistance. Coatings produced at higher current densities exhibited initial inferior corrosion resistance due to a more defective barrier layer and increased porosity in pore band and outer porous layer. However, the increased amount of crystalline phases and an increased amount of MgO, which resisted dissolution, counterbalanced the negative effects of defective barrier and increased porosity resulting in a relatively lower rate of the degradation of the corrosion resistance. Thus, the corrosion resistance of all the coatings continuously decreased with time and became similar after prolonged immersion in NaCl solution. Increasing current density, therefore, did not prove to be beneficial for the improvement of the corrosion performance of the PEO coatings. (C) 2016 Elsevier B.V. All rights reserved.

Primary and rechargeable zinc-air batteries using ceramic and highly stable TiCN as an oxygen reduction reaction electrocatalyst

Primary and secondary zinc-air batteries based on ceramic, stable, one dimensional titanium carbonitride (TiCN) nanostructures are reported. The optimized titanium carbonitride composition by density functional theory reveals their good activity towards the oxygen reduction reaction (ORR). Electrochemical measurements show their superior performance for the ORR in alkaline media coupled with favourable kinetics. The nanostructured TiCN lends itself amenable to be used as an air cathode material in primary and rechargeable zinc-air batteries. The battery performance and cyclability are found to be good. Further, we have demonstrated a gel-based electrolyte for rechargeable zinc-air batteries based on a TiCN cathode under ambient, atmospheric conditions without any oxygen supply from a cylinder. The present cell can work at current densities of 10-20 mA cm(2) (app. 10 000 mA g(-1) of TiCN) for several hours (63 h in the case of 10 mA cm(-2)) with a charge retention of 98%. The low cost, noble metal-free, mechanically stable and corrosion resistant TiCN is a very good alternative to Pt for metal-air battery chemistry.