Formation energies and the stability of the oxides of K

The most common valencies associated with K and O atoms are 1+ and 2-. As a result, one expects K2O to be the oxide of potassium which is the most stable with respect to its constituents. Calculating the formation energy within electronic structure calculations using hybrid functionals, one finds that K2O2 has the largest formation energy, implying the largest stability of this oxide of potassium with respect to its constituents. This is traced to the presence of oxygen dimers in the K2O2 structure which interact strongly resulting in a larger formation energy compared to the more ionic K2O.

Evolution and stability of phases in a high temperature shape memory alloy Ni49.4Ti38.6Hf12

Ni49.4Ti38.6Hf12 shape memory alloy has been characterized for structure, microstructure and transformation temperatures. The microstructure of the as-cast sample consists of B19' and R-phases, and (Ti,Hf)(2)Ni precipitate phase along the grain boundaries in the form of dendrites. The microstructure of the solution treated sample contains only B19' martensite phase, whereas a second heat treatment after solutionizing results in reappearance of the R-phase and the (Ti,Hf)(2)Ni grain boundary precipitate phase in the microstructure. A detailed microstructural examination shows the presence of precipitates having both coherent and incoherent interface with the matrix, the type of interface being dictated by the crystallographic orientation of the matrix phase. The present study shows that the (Ti,Hf)(2)Ni precipitates having coherent interface with the matrix, drive the formation of the R-phase in the microstructure. (C) 2013 Elsevier Ltd. All rights reserved.

Stability of fluctuating and transient aggregates of amphiphilic solutes in aqueous binary mixtures: Studies of dimethylsulfoxide, ethanol, and tert-butyl alcohol

In aqueous binary mixtures, amphiphilic solutes such as dimethylsulfoxide (DMSO), ethanol, tertbutyl alcohol (TBA), etc., are known to form aggregates (or large clusters) at small to intermediate solute concentrations. These aggregates are transient in nature. Although the system remains homogeneous on macroscopic length and time scales, the microheterogeneous aggregation may profoundly affect the properties of the mixture in several distinct ways, particularly if the survival times of the aggregates are longer than density relaxation times of the binary liquid. Here we propose a theoretical scheme to quantify the lifetime and thus the stability of these microheterogeneous clusters, and apply the scheme to calculate the same for water-ethanol, water-DMSO, and water-TBA mixtures. We show that the lifetime of these clusters can range from less than a picosecond (ps) for ethanol clusters to few tens of ps for DMSO and TBA clusters. This helps explaining the absence of a strong composition dependent anomaly in water-ethanol mixtures but the presence of the same in water-DMSO and water-TBA mixtures. (C) 2013 AIP Publishing LLC.

Design and development of Fiber Bragg Grating sensing plate for plantar strain measurement and postural stability analysis

This paper describes an ab initio design and development of a novel Fiber Bragg Grating (FBG) sensor based strain sensing plate for the measurement of plantar strain distribution in human foot. The primary aim of this work is to study the feasibility of usage of FBG sensors in the measurement of plantar strain in the foot; in particular, to spatially resolve the strain distribution in the foot at different regions such as fore-foot, mid-foot and hind-foot. This study also provides a method to quantify and compare relative postural stability of different subjects under test; in addition, traditional accelerometers have been used to record the movements of center of gravity (second lumbar vertebra) of the subject and the results obtained have been compared against the outcome of the postural stability studies undertaken using the developed FBG plantar strain sensing plate. (C) 2013 Elsevier Ltd. All rights reserved.

Stability of long unsupported twin circular tunnels in soils

The stability of two long unsupported circular parallel tunnels aligned horizontally in fully cohesive and cohesive-frictional soils has been determined. An upper bound limit analysis in combination with finite elements and linear programming is employed to perform the analysis. For different clear spacing (S) between the tunnels, the stability of tunnels is expressed in terms of a non-dimensional stability number (gamma H-max/c); where H is tunnel cover, c refers to soil cohesion, and gamma(max) is maximum unit weight of soil mass which the tunnels can bear without any collapse. The variation of the stability number with tunnels' spacing has been established for different combinations of H/D, m and phi; where D refers to diameter of each tunnel, phi is the internal friction angle of soil and m accounts for the rate at which the cohesion increases linearly with depth. The stability number reduces continuously with a decrease in the spacing between the tunnels. The optimum spacing (S-opt) between the two tunnels required to eliminate the interference effect increases with (i) an increase in H/D and (ii) a decrease in the values of both m and phi. The value of S-opt lies approximately in a range of 1.5D-3.5D with H/D = 1 and 7D-12D with H/D = 7. The results from the analysis compare reasonably well with the different solutions reported in literature. (C) 2013 Elsevier Ltd. All rights reserved.

Aptamers as Theranostic Agents: Modifications, Serum Stability and Functionalisation

Aptamers, and the selection process known as Systematic Evolution of Ligands by Exponential Enrichment (SELEX) used to generate them, were first described more than twenty years ago. Since then, there have been numerous modifications to the selection procedures. This review discusses the use of modified bases as a means of enhancing serum stability and producing effective therapeutic tools, as well as functionalising these nucleic acids to be used as potential diagnostic agents.

Anomalous phase transitions in soft colloid-polymer binary mixtures

We have shown earlier [1] that these PGNPs resemble star polymers or spherical brushes in terms of their morphology in the melt. However, these particles show dynamics in melt which is quite different from other soft colloidal particles. Since most of the work on soft colloidal particles have been performed in solutions we have now explored the phase behavior of the PGNPs in good solvent using microscopic structural and dynamical measurements on binary mixtures of homopolymers and soft colloids consisting of polymer grafted nanoparticles. We observe anomalous structural and dynamical phase transitions of these binary mixtures, including appearance of spontaneous orientational alignment and logarithmic structural relaxations, as a function of added homopolymers of different molecular weights. Our experiments points to the possibility of exploiting the phase space in density and homopolymer size, of such hybrid systems, to create new materials with unique properties.

Studies on the wobble mode stability of a three-wheeled vehicle

A wobble instability is one of the major problems of a three-wheeled vehicle commonly used in India, and these instabilities are of great interest to industry and academia. In this paper, we studied this instability using a multi-body dynamic model and with experiments conducted on a prototype three-wheeled vehicle on a test track. The multi-body dynamic model of a three-wheeled vehicle is developed using the commercial software ADAMS/Car. In an initial model, all components including main structures such as the frame, the steering column and the rear forks are assumed to be rigid bodies. A linear eigenvalue analysis, which is carried out at different speeds, reveals a mode that has predominantly a steering oscillation, also called a wobble mode, with a frequency of around 5-6Hz. The analysis results shows that the damping of this mode is low but positive up to the maximum speed of the three-wheeled vehicle. However, the experimental study shows that the mode is unstable at speeds below 8.33m/s. To predict and study this instability in detail, a more refined model of the three-wheeled vehicle, with flexibilities of three important bodies, was constructed in ADAMS/Car. With flexible bodies, three modes of a steering oscillation were observed. Two of these are well damped and the other is lightly damped with negative damping at lower speeds. Simulation results with flexibility incorporated show a good match with the instability observed in the experimental studies. Further, we investigated the effect of each flexible body and found that the flexibility of the steering column is the major contributor for wobble instability and is similar to the wheel shimmy problem in aircraft.

Molecular Dynamics Perspective on the Protein Thermal Stability: A Case Study Using SAICAR Synthetase

The enzyme SAICAR synthetase ligates aspartate with CAIR (5'-phosphoribosyl-4-carboxy-5-aminoimidazole) forming SAICAR (5-amino-4-imidazole-N-succinocarboxamide ribonucleotide) in the presence of ATP. In continuation with our previous study on the thermostability of this enzyme in hyper-/thermophiles based on the structural aspects, here, we present the dynamic aspects that differentiate the mesophilic (E. coli, E. chaffeensis), thermophilic (G. kaustophilus), and hyperthermophilic (M. jannaschii, P. horikoshii) SAICAR synthetases by carrying out a total of 11 simulations. The five functional dimers from the above organisms were simulated using molecular dynamics for a period of 50 ns each at 300 K, 363 K, and an additional simulation at 333 K for the thermophilic protein. The basic features like root-mean-square deviations, root-mean-square fluctuations, surface accessibility, and radius of gyration revealed the instability of mesophiles at 363 K. Mean square displacements establish the reduced flexibility of hyper-/thermophiles at all temperatures. At the simulations time scale considered here, the long-distance networks are considerably affected in mesophilic structures at 363 K. In mesophiles, a comparatively higher number of short-lived (having less percent existence time) C alpha, hydrogen bonds, hydrophobic interactions are formed, and long-lived (with higher percentage existence time) contacts are lost. The number of time-averaged salt-bridges is at least 2-fold higher in hyperthermophiles at 363 K. The change in surface accessibility of salt-bridges at 363 K from 300 K is nearly doubled in mesophilic protein compared to proteins from other temperature classes.

Thermal and Sonochemical Degradation Kinetics of Poly(n-butyl methacrylate-co-alkyl acrylates): Variation of Chain Strength and Stability with Copolymer Composition

The thermal degradation of poly(n-butyl methacrylate-co-alkyl acrylate) was compared with ultrasonic degradation. For this purpose, different compositions of poly (n-butyl methacrylate-co-methyl acrylate) (PBMAMA) and a particular composition of poly(n-butyl methacrylate-co-ethyl acrylate) (PBMAEA) and poly(n-butyl methacrylate-co-butyl acrylate) (PBMABA) were synthesized and characterized. The thermal degradation of polymers shows that the poly(alkyl acrylates) degrade in a single stage by random chain scission and poly(n-butyl methacrylate) degrades in two stages. The number of stages of thermal degradation of copolymers was same as the majority component of the copolymer. The activation energy corresponding to random chain scission increased and then decreased with an increase of n-butyl methacrylate fraction in copolymer. The effect of methyl acrylate content, alkyl acrylate substituent, and solvents on the ultrasonic degradation of these copolymers was investigated. A continuous distribution kinetics model was used to determine the degradation rate coefficients. The degradation rate coefficient of PBMAMA varied nonlinearly with n-butyl methacrylate content. The degradation of poly (n-butyl methacrylate-co-alkyl acrylate) followed the order: PBMAMA < PBMAEA < PBMABA. The variation in the degradation rate constant with composition of the copolymer was discussed in relation to the competing effects of the stretching of the polymer in solution and the electron displacement in the main chain. (C) 2012 Society of Plastics Engineers

Tuning solubility and stability of hydrochlorothiazide co-crystals

Hydrochlorothiazide (HCT), C7H8ClN3O4S2, is a diuretic BCS (Biopharmaceutics Classification System) class IV drug which has primary and secondary sulfonamide groups. To modify the aqueous solubility of the drug, co-crystals with biologically safe co-formers were screened. Multi-component molecular crystals of HCT were prepared with nicotinic acid, nicotinamide, succinamide, p-aminobenzoic acid, resorcinol and pyrogallol using liquid-assisted grinding. The co-crystals were characterized by FT-IR spectroscopy, powder X-ray diffraction (PXRD) and differential scanning calorimetry. Single crystal structures were obtained for four of them. The N-H center dot center dot center dot O sulfonamide catemer synthons found in the stable polymorph of pure HCT are replaced in the co-crystals by drug-co-former heterosynthons. Isostructural co-crystals with nicotinic acid and nicotinamide are devoid of the common sulfonamide dimer/catemer synthons. Solubility and stability experiments were carried out for the co-crystals in water (neutral pH) under ambient conditions. Among the six binary systems, the co-crystal with p-aminobenzoic acid showed a sixfold increase in solubility compared with pure HCT, and stability up to 24 h in an aqueous medium. The co-crystals with nicotinamide, resorcinol and pyrogallol showed only a 1.5-2-fold increase in solubility and transformed to HCT within 1 h of the dissolution experiment. An inverse correlation is observed between the melting points of the co-crystals and their solubilities.

Structural Evolution and Phase Stability of Hume-Rothery Phase in a Mechanically Driven Nanostructured Ag-15 at. pct Sn Alloy

The paper reports phase evolution in mechanically driven Ag-15 at. pct Sn alloy powder starting with elemental powders in order to establish the feasibility of designing nanocomposites of a Ag-Sn solid solution. This alloy lies in the phase field of the hexagonal zeta-phase which is a well-known Hume-Rothery electron compound with an electron-to-atom ratio of about 1.45 and hexagonal crystal structure (a = 0.2966 nm, c = 0.4782 nm). Through a systematic use of X-ray diffraction and transmission electron microscopy, the results establish the formation of the zeta-phase which co-exists with the Ag solid solution during the initial phase of milling. Mechanical milling for long duration (55 hours) destabilizes the zeta-phase. A complete solid solution of Ag with a grain size of similar to 8 nm could be achieved after 60 hours of milling. Additional milling can induce decomposition of the solid solution that results in a reappearance of zeta-phase. We present a detailed thermodynamic calculation which indicates that complete Ag solid solution of the present alloy composition would be possible if the crystallites size can be reduced below a certain critical size. In particular, we show that both Ag and zeta-phase grain sizes need to be taken into account for determining the metastable equilibrium and the phase change that has been experimentally observed. Finally, we argue that recrystallization processes set a limit to the achievable size of the nanoparticles with metastable Ag solid solution.

A New Voltage Stability Index based on the Tangent Vector of the Power Flow Jacobian

This paper presents a new voltage stability index based on the tangent vector of the power flow jacobian. This index is capable of providing the relative vulnerability information of the system buses from the point of view of voltage collapse. In an effort to compare this index with a similar index, the popular voltage stability index L is studied and it is shown through system studies that the L index is not a very consistent indicator of the voltage collapse point of the system but is only a reasonable indicator of the vulnerability of the system buses to voltage collapse. We also show that the new index can be used in the voltage stability analysis of radial systems which is not possible with the L index. This is a significant result of this investigation since there is a lot of contemporary interest in distributed generation and microgrids which are by and large radial in nature. Simulation results considering several test systems are provided to validate the results and the computational needs of the proposed scheme is assessed in comparison with other schemes

Target reliability-based optimisation for internal seismic stability of reinforced soil structures

In this paper, an approach for target component and system reliability-based design optimisation (RBDO) to evaluate safety for the internal seismic stability of geosynthetic-reinforced soil (GRS) structures is presented. Three modes of failure are considered: tension failure of the bottom-most layer of reinforcement, pullout failure of the topmost layer of reinforcement, and total pullout failure of all reinforcement layers. The analysis is performed by treating backfill properties, geometric and strength properties of reinforcement as random variables. The optimum number of reinforcement layers and optimum pullout length needed to maintain stability against tension failure, pullout failure and total pullout failure for different coefficients of variation of friction angle of the backfill, design strength of the reinforcement and horizontal seismic acceleration coefficients by targeting various system reliability indices are proposed. The results provide guidelines for the total length of reinforcement required, considering the variability of backfill as well as seismic coefficients. One illustrative example is presented to explain the evaluation of reliability for internal stability of reinforced soil structures using the proposed approach. In the second illustration (the stability of five walls), the Kushiro wall subjected to the Kushiro-Oki earthquake, the Seiken wall subjected to the Chiba-ken Toho-Oki earthquake, the Ta Kung wall subjected to the Ji-Ji earthquake, and the Gould and Valencia walls subjected to Northridge earthquake are re-examined.

Strategies for high efficiency and stability in biogas-fuelled small engines

This work assesses the performance of small biogas-fuelled engines and explores high-efficiency strategies for power generation in the very low power range of less than 1000 W. Experiments were performed on a small 95-cc, single-cylinder, four-stroke spark-ignition engine operating on biogas. The engine was operated in two modes, i.e., `premixed' and `fuel injection' modes, using both single and dual spark plug configurations. Measurements of in-cylinder pressure, crank angle, brake power, air and fuel flow rates, and exhaust emissions were conducted. Cycle-to-cycle variations in engine in-cylinder pressure and power were also studied and assessed quantitatively for various loading conditions. Results suggest that biogas combustion can be fairly sensitive to the ignition strategies thereby affecting the power output and efficiency. Further, results indicate that continuous fuel injection shows superior performance compared to the premixed case especially at low loads owing to possible charge stratification in the engine cylinder. Overall, this study has demonstrated for the first time that a combination of technologies such as lean burn, fuel injection, and dual spark plug ignition can provide highly efficient and stable operation in a biogas-fuelled small S.I. engine, especially in the low power range of 450-1000W. (C) 2014 Elsevier Inc. All rights reserved.