Investigations on the melting and bending modulus of polymer grafted bilayers using dissipative particle dynamics

Understanding the influence of polymer grafted bilayers on the physicomechanical properties of lipid membranes is important while developing liposomal based drug delivery systems. The melting characteristics and bending moduli of polymer grafted bilayers are investigated using dissipative particle dynamics simulations as a function of the amount of grafted polymer and lipid tail length. Simulations are carried out using a modified Andersen barostat, whereby the membrane is maintained in a tensionless state. For lipids made up of four to six tail beads, the transition from the low temperature L-beta phase to the L-alpha phase is lowered only above a grafting fraction of G(f)=0.12 for polymers made up of 20 beads. Below G(f)=0.12 small changes are observed only for the HT4 bilayer. The bending modulus of the bilayers is obtained as a function of G(f) from a Fourier analysis of the height fluctuations. Using the theory developed by Marsh Biochim. Biophys. Acta 1615, 33 (2003)] for polymer grafted membranes, the contributions to the bending modulus due to changes arising from the grafted polymer and bilayer thinning are partitioned. The contributions to the changes in kappa from bilayer thinning were found to lie within 11% for the lipids with four to six tail beads, increasing to 15% for the lipids containing nine tail beads. The changes in the area stretch modulus were also assessed and were found to have a small influence on the overall contribution from membrane thinning. The increase in the area per head group of the lipids was found to be consistent with the scalings predicted by self-consistent mean field results. (C) 2010 American Institute of Physics.

Optimization and design of energy transport system for solar cooking application

This paper proposes a hybrid solar cooking system where the solar energy is transported to the kitchen. The thermal energy source is used to supplement the Liquefied Petroleum Gas (LPG) that is in common use in kitchens. Solar energy is transferred to the kitchen by means of a circulating fluid. Energy collected from sun is maximized by changing the flow rate dynamically. This paper proposes a concept of maximum power point tracking (MPPT) for the solar thermal collector. The diameter of the pipe is selected to optimize the overall energy transfer. Design and sizing of different components of the system are explained. Concept of MPPT is validated with simulation and experimental results. (C) 2010 Elsevier Ltd. All rights reserved.

Theoretical gain‐optimization studies in CO2–N2 gasdynamic lasers. II. Results of parametric study

Based on a method presented in detail in a previous work by the authors, similar solutions have been obtained for the steady inviscid quasi‐one‐dimensional nonreacting flow in the supersonic nozzle of a CO2–N2 gasdynamic laser system, with either H2O or He as the catalyst. It has been demonstrated how these solutions could be used to optimize the small‐signal gain coefficient on a specified vibrational‐rotational transition. Results presented for a wide range of mixture compositions include optimum values for the small‐signal gain, area ratio, reservoir temperature, and a binary scaling parameter, which is the product of reservoir pressure and nozzle shape factor.

Theoretical gain‐optimization studies in CO2–N2 gasdynamic lasers. I. Theory

Based on a method proposed by Reddy and Daum, the equations governing the steady inviscid nonreacting gasdynamic laser (GDL) flow in a supersonic nozzle are reduced to a universal form so that the solutions depend on a single parameter which combines all the other parameters of the problem. Solutions are obtained for a sample case of available data and compared with existing results to validate the present approach. Also, similar solutions for a sample case are presented.

Size-Dependent Tuning of Mn2+ d Emission in Mn2+-Doped CdS Nanocrystals: Bulk vs Surface

We show that the characteristic Mn2+ d emission color from Mn2+-doped CdS nanocrystals can be tuned over as much as 40 nm, in contrast to what should be expected from such a nearly localized d-d transition. This is achieved surprisingly by a fine-tuning of the host particle diameter from 1.9 to 2.6 nm, thereby changing the overall emission color from red to yellow. Systematic experiments in conjunction with state-of-the-art ab initio calculations with full geometry optimization establish that Mn2+ ions residing at surface/subsurface regions have a distorted tetrahedral coordination resulting in a larger ligand field splitting. Consequently, these near-surface Mn2+ species exhibit a lower Mn2+ d emission energy, compared to those residing at the core of the nanocrystal with an undisturbed tetrahedral coordination. The origin of the tunability of the observed Mn2+ emission is the variation of emission contributions arising from Mn2+ doped at the core, subsurface, and surface of the host. Our findings provide a unique and easy method to identify the location of an emitting Mn2+ ion in the nanocrystal, which would be otherwise very difficult to decipher.

Optimization of two-dimensional NMR by matched accumulation

It is well known that in the time-domain acquisition of NMR data, signal-to-noise (S/N) improves as the square root of the number of transients accumulated. However, the amplitude of the measured signal varies during the time of detection, having a functional form dependent on the coherence detected. Matching the time spent signal averaging to the expected amplitude of the signal observed should also improve the detected signal-to-noise. Following this reasoning, Barna et al. (J Magn. Reson.75, 384, 1987) demonstrated the utility of exponential sampling in one- and two-dimensional NMR, using maximum-entropy methods to analyze the data. It is proposed here that for two-dimensional experiments the exponential sampling be replaced by exponential averaging. The data thus collected can be analyzed by standard fast-Fourier-transform routines. We demonstrate the utility of exponential averaging in 2D NOESY spectra of the protein ubiquitin, in which an enhanced SIN is observed. It is also shown that the method acquires delayed double-quantum-filtered COSY without phase distortion.

Optimization of an ammonia reactor using regression analysis

This paper presents an optimization algorithm for an ammonia reactor based on a regression model relating the yield to several parameters, control inputs and disturbances. This model is derived from the data generated by hybrid simulation of the steady-state equations describing the reactor behaviour. The simplicity of the optimization program along with its ability to take into account constraints on flow variables make it best suited in supervisory control applications.

Biomimetic synthesis of silver nanoparticles by Citrus limon (lemon) aqueous extract and theoretical prediction of particle size

In the present study silver nanoparticles were rapidly synthesized at room temperature by treating silver ions with the Citrus limon (lemon) extract The effect of various process parameters like the reductant con centration mixing ratio of the reactants and the concentration of silver nitrate were studied in detail In the standardized process 10(-2) M silver nitrate solution was interacted for 411 with lemon Juice (2% citric acid concentration and 0 5% ascorbic acid concentration) in the ratio of 1 4(vol vol) The formation of silver nanoparticles was confirmed by Surface Plasmon Resonance as determined by UV-Visible spectra in the range of 400-500 nm X ray diffraction analysis revealed the distinctive facets (1 1 1 200 220 2 2 2 and 3 1 1 planes) of silver nanoparticles We found that citric acid was the principal reducing agent for the nanosynthesis process FT IR spectral studies demonstrated citric acid as the probable stabilizing agent Silver nanoparticles below 50 nm with spherical and spheroidal shape were observed from transmission electron microscopy The correlation between absorption maxima and particle sizes were derived for different UV-Visible absorption maxima (corresponding to different citric acid concentrations) employing MiePlot v 3 4 The theoretical particle size corresponding to 2% citric acid concentration was corn pared to those obtained by various experimental techniques like X ray diffraction analysis atomic force microscopy and transmission electron microscopy (C) 2010 Elsevier B V All rights reserved

A Deterministic Optimization Approach to Protein Sequence Design Using Continuous Models

Determining the sequence of amino acid residues in a heteropolymer chain of a protein with a given conformation is a discrete combinatorial problem that is not generally amenable for gradient-based continuous optimization algorithms. In this paper we present a new approach to this problem using continuous models. In this modeling, continuous "state functions" are proposed to designate the type of each residue in the chain. Such a continuous model helps define a continuous sequence space in which a chosen criterion is optimized to find the most appropriate sequence. Searching a continuous sequence space using a deterministic optimization algorithm makes it possible to find the optimal sequences with much less computation than many other approaches. The computational efficiency of this method is further improved by combining it with a graph spectral method, which explicitly takes into account the topology of the desired conformation and also helps make the combined method more robust. The continuous modeling used here appears to have additional advantages in mimicking the folding pathways and in creating the energy landscapes that help find sequences with high stability and kinetic accessibility. To illustrate the new approach, a widely used simplifying assumption is made by considering only two types of residues: hydrophobic (H) and polar (P). Self-avoiding compact lattice models are used to validate the method with known results in the literature and data that can be practically obtained by exhaustive enumeration on a desktop computer. We also present examples of sequence design for the HP models of some real proteins, which are solved in less than five minutes on a single-processor desktop computer Some open issues and future extensions are noted.

Filter Optimization for Grid Interactive Voltage Source Inverters

Higher order LCL filters are essential in meeting the interconnection standard requirement for grid-connected voltage source converters. LCL filters offer better harmonic attenuation and better efficiency at a smaller size when compared to the traditional L filters. The focus of this paper is to analyze the LCL filter design procedure from the point of view of power loss and efficiency. The IEEE 1547-2008 specifications for high-frequency current ripple are used as a major constraint early in the design to ensure that all subsequent optimizations are still compliant with the standards. Power loss in each individual filter component is calculated on a per-phase basis. The total inductance per unit of the LCL filter is varied, and LCL parameter values which give the highest efficiency while simultaneously meeting the stringent standard requirements are identified. The power loss and harmonic output spectrum of the grid-connected LCL filter is experimentally verified, and measurements confirm the predicted trends.

Effect of morphology and particle size on the ionic conductivities of composite solid electrolytes

A model incorporating the surface conductivity and morphology of the composite solid electrolytes is envisaged to explain their conduction behaviour. The conductivity data on LinX−50 m/o Al2O3 (X = F−, Cl−, Br−, CO32−, SO42−, PO43−) composites prepared by thermal decomposition of LinX·2nAl(OH)3·mH2O salts and Li2SO4−A (A=Al2O3, CeO2, Y2O3, Yb2O3, Zr2O3, ZrO2 and BaTiO3) composites prepared by mechanical mixing of the components are examined in the light of this model. It is surmised that the particle size of both the dispersoids and the hosts not only influence the ionic conductivity of the host matrix but also affect its bulk properties.

Combustion synthesis and properties of fine-particle rare-earth-metal zirconates, Ln2Zr2O7

Fine-particle rare-earth-metal zirconates, Ln2Zr2O7, where Ln = La, Ce, Pr, Nd, Sm, Gd and Dy having the pyrochlore structure have been prepared using a novel combustion process. The process employs aqueous solutions of the corresponding rare-earth-metal nitrate, zirconium nitrate and carbohydrazide/urea in the required molar ratio. When the solution is rapidly heated to 350–500 °C it boils, foams and burns autocatalytically to yield voluminous oxides. The formation of single-phase Ln2Zr2O7 has been confirmed by powder X-ray diffraction, infrared and fluorescence spectroscopy. The solid combustion products are fine, having surface areas in the range 6–20 m2 g–1. The cold-pressed Pr2Zr2O7 compact when sintered at 1500 °C, 4 h in air, achieved 99% theoretical density.

Combustion Synthesis and Properties of Fine Particle Spinel Manganites

Fine particle spinel manganites have been prepared by thermal decomposition of the precursors N2H5M1/3Mn2/3(N2H3COO)3 · H2O (M = Co and Ni) and M1/3 Mn2/3(N2H3COO)2 · 2H2O (M = Mg and Zn), as well as by the combustion of redox mixtures containing M(II) nitrate (M = Mg, Co, Ni, Cu, and Zn), Mn(II) nitrate, and maleic hydrazide (MH) in the required molar ratio. Both the precursor and redox mixtures undergo self-propagating, gas-producing, exothermic reactions once ignited at 250-375°C to yield corresponding manganites in less than 5 min. Formation of single phase products was confirmed by X-ray powder diffraction patterns. The manganites are of submicrometer size and have surface area in the range 20-76 m2/g.

Hydrazine carboxylate precursors to fine particle titania, zirconia and zirconium titanate

Titanyl hydrazine carboxylate dihydrate, TiO(N2H3COO)2.2H2O, zirconyl hydrazine carboxylate dihydrate, ZrO(N2H3COO)2.2H2O and their solid solution, ZrTiO2(N2H3COO)4.4H2O have been prepared for the first time and investigated as precursors to fine particle TiO2, ZrO2 and ZrTiO4 respectively. Titania(anatase) formed has a very high surface area of 110 m2/g and zirconium titanate showed very low dielectric loss (4 x 10(-4)).