A modified sulphide capacity function

The sulphide capacity as originally defined by Fincham and Richardson is a strong function of composition in pseudobinary oxide melts of interest in extractive metallurgy. From an analysis of data available in the literature, it is shown that sulphide capacity is directly proportional to the activity of the basic oxide in the melt, within the uncertainty of experimental data. A single parameter is sufficient to describe the sulphide capacity of a binary slag system under isothermal and isobaric conditions. The correlation indicates that the activity coefficient of the sulphide ion or the neutral base metal sulphide dissolved in the melt is independent of composition in pseudobinary melts within experimental uncertainty. Structural variations in the melt with composition do not seem to affect the activity coefficient of the sulphide. A modified sulphide capacity function is defined which makes the treatment more elegant and greatly simplifies data storage and retrieval. The modified function is not based on any model for the melt.

Barrier crossing in one and three dimensions by a long chain

We consider the Kramers problem for a long chain polymer trapped in a biased double-well potential. Initially the polymer is in the less stable well and it can escape from this well to the other well by the motion of its N beads across the barrier to attain the configuration having lower free energy. In one dimension we simulate the crossing and show that the results are in agreement with the kink mechanism suggested earlier. In three dimensions, it has not been possible to get an analytical `kink solution' for an arbitrary potential; however, one can assume the form of the solution of the nonlinear equation as a kink solution and then find a double-well potential in three dimensions. To verify the kink mechanism, simulations of the dynamics of a discrete Rouse polymer model in a double well in three dimensions are carried out. We find that the time of crossing is proportional to the chain length, which is in agreement with the results for the kink mechanism. The shape of the kink solution is also in agreement with the analytical solution in both one and three dimensions.

Recognition of Polycyclic Aromatic Hydrocarbons and Their Derivatives by the 1,3-Dinaphthalimide Conjugate of Calix4]arene: Emission, Absorption, Crystal Structures, and Computational Studies

Polycyclic aromatic hydrocarbons (PAHs) are environmental pollutants as well as well-known carcinogens. Therefore, it is important to develop an effective receptor for the detection and quantification of such molecules in solution. In view of this, a 1,3-dinaphthalimide derivative of calix4]arene (L) has been synthesized and characterized, and the structure has been established by single crystal XRD. In the crystal lattice, intermolecular arm-to-arm pi center dot center dot center dot pi overlap dominates and thus L becomes a promising receptor for providing interactions with the aromatic species in solution, which can be monitored by following the changes that occur in its fluorescence and absorption spectra. On the basis of the solution studies carried out with about 17 derivatives of the aromatic guest molecular systems, it may be concluded that the changes that occur in the fluorescence intensity seem to be proportional to the number of aromatic rings present and thus proportional to the extent of pi center dot center dot center dot pi interaction present between the naphthalimide moieties and the aromatic portion of the guest molecule. Though the nonaromatic portion of the guest species affects the fluorescence quenching, the trend is still based on the number of rings present in these. Four guest aldehydes are bound to L with K-ass of 2000-6000 M-1 and their minimum detection limit is in the range of 8-35 mu M. The crystal structure of a naphthaldehyde complex, L.2b, exhibits intermolecular arm-to-arm as well as arm-to-naphthaldehyde pi center dot center dot center dot pi interactions. Molecular dynamics studies of L carried out in the presence of aromatic aldehydes under vacuum as well as in acetonitrile resulted in exhibiting interactions observed in the solid state and hence the changes observed in the fluorescence and absorption spectra are attributable for such interactions. Complex formation has also been delineated through ESI MS studies. Thus L is a promising receptor that can recognize PAHs by providing spectral changes proportional to the aromatic conjugation of the guest and the extent of aromatic pi center dot center dot center dot pi interactions present between L and the guest.

Diacylglycerol Kinase Is Stimulated by Arachidonic Acid in Neural Membranes.

The effect of arachidonic acid (AA) on the activity of diacylglycerol (DG) kinase in neural membranes was investigated. When rat brain cortical membranes were incubated with 0.5 mM dipalmitin and [gamma-P-32]ATP, formation of phosphatidic acid (PA) was observed. It was linear up to 5 min, and the initial rate was similar to 1.0 nmol/min/mg of protein. The DG kinase activity was stimulated twofold by 0.25 mM AA. The stimulation was apparent at the earliest time point measured (1 min) and with the lowest concentration of AA tested (62.5 mu M). The stimulation was proportional to the concentration of AA up to 250 mu M. AA was the most potent stimulator of DG kinase, and linolenic acid showed similar to 40% stimulation. Oleic acid showed no effect, whereas linoleic and the saturated fatty acids tested were inhibitory. AA stimulation of DG kinase was observed only with membranes of cerebrum, cerebellum, and myelin and not with brain cytosol or liver membranes. AA also stimulated the formation of PA in the absence of added dipalmitin (endogenous activity) with membranes prepared from whole brain. DG kinase of neural membranes was extracted with 2 M NaCl, which on dialysis yielded a precipitate. Both the precipitate and the supernatant showed DG kinase activity, but only the enzyme in the precipitate was stimulated by AA at concentrations as low as 25 mu M. It is suggested that AA, through its effect on DG kinase, regulates the level of DG in neural membranes, which in turn regulates protein kinase C activity.

Diffusion of sorbates in zeolites Y and A novel dependence on sorbate size and strength of sor ba t e-Zeoli t e interaction

A systematic investigation of monatomic spherical sorbates in the supercages of zeolites Y and A by molecular dynamics technique is presented. Rates of intercage diffusion, rates of cage visits, and the diffusion coefficients have been calculated as a function of the sorbate-zeolite interaction strength. These properties exhibit markedly different dependences on interaction strength for the two zeolites. The observed behavior is shown to be a consequence of the two principal mechanisms of intercage diffusion and the energetic barrier associated with them. The diffusion coefficient and other properties associated with intercage diffusion are found to be directly proportional to the reciprocal of the square of the sorbate diameter when the sorbate diameter is significantly smaller than the window diameter. As the sorbate diameter increases, a peak is observed in all the transport properties investigated including the diffusion coefficient. We call this surprising effect as the ring or levitation effect and it explains several anomalous results reported in the literature and suggests a breakdown of the geometrical criterion for diffusion of sorbates. It shows that under certain conditions nongeometrical factors play a major role and geometrical factors become secondary in the determination of the molecular sieve property. A generalized parameter has been proposed which suggests conditions under which one can expect the ring or levitation effect in any porous medium. Inverse size selectivity becomes operative under these conditions.

Effects of Ultrafast Solvation on the Rate of Adiabatic Outer-Sphere Electron Transfer Reactions

Recent studies have demonstrated that solvation dynamics in many common dipolar liquids contain an initial, ultrafast Gaussian component which may contribute even more than 60% to the total solvation energy. It is also known that adiabatic electron transfer reactions often probe the high-frequency components of the relevant solvent friction (Hynes, J. T. J. Phys. Chem. 1986, 90, 3701). In this paper, we present a theoretical study of the effects of the ultrafast solvent polar modes on the adiabatic electron transfer reactions by using the formalism of Hynes. Calculations have been carried out for a model system and also for water and acetonitrile. It is found that, in general, the ultrafast modes can greatly enhance the rate of electron transfer, even by more than an order of magnitude, over the rate obtained by using only the slow overdamped modes usually considered. For water, this acceleration of the rate can be attributed to the high-frequency intermolecular vibrational and librational modes. For a weakly adiabatic reaction, the rate is virtually indistinguishable from the rate predicted by the Marcus transition state theory. Another important result is that even in this case of ultrafast underdamped solvation, energy diffusion appears to be efficient so that electron transfer reaction in water is controlled essentially by the barrier crossing dynamics. This is because the reactant well frequency is-directly proportional to the rate of the initial Gaussian decay of the solvation time correlation function. As a result, the value of the friction at the reactant well frequency rarely falls below the value required for the Kramers turnover except when the polarizability of the water molecules may be neglected. On the other hand, in acetonitrile, the rate of electron transfer reaction is found to be controlled by the energy diffusion dynamics, although a significant contribution to the rate comes also from the barrier crossing rate. Therefore, the present study calls for a need to understand the relaxation of the high-frequency modes in dipolar liquids.

Performance Analysis of User Selected Subband Channel Quality Indicator Feedback Scheme of LTE

Frequency-domain scheduling and rate adaptation have helped next generation orthogonal frequency division multiple access (OFDMA) based wireless cellular systems such as Long Term Evolution (LTE) achieve significantly higher spectral efficiencies. To overcome the severe uplink feedback bandwidth constraints, LTE uses several techniques to reduce the feedback required by a frequency-domain scheduler about the channel state information of all subcarriers of all users. In this paper, we analyze the throughput achieved by the User Selected Subband feedback scheme of LTE. In it, a user feeds back only the indices of the best M subbands and a single 4-bit estimate of the average rate achievable over all selected M subbands. In addition, we compare the performance with the subband-level feedback scheme of LTE, and highlight the role of the scheduler by comparing the performances of the unfair greedy scheduler and the proportional fair (PF) scheduler. Our analysis sheds several insights into the working of the feedback reduction techniques used in LTE.

Practical constant-accuracy linear weir

This paper is concerned with the modifications of the Extended Bellmouth Weir (EBM weir) earlier designed by Keshava Murthy. It is shown that by providing inclined sides (equivalent to providing an inward-trapezoidal weir) over a sector of a circle of radius R, separated by a distance 2t, and depth d, the measurable range of EBM can be considerably enhanced (over 375%). Simultaneously, the other parameters of the weir are optimized such that the reference plane of the weir coincides with its crest making it a constant-accuracy linear weir. Discharge through the aforementioned weir is proportional to the depths of flow measured above the crest of the weir for all heads in the range of 0.5R less-than-or-equal-to h less-than-or-equal-to 7.9R, within a maximum deviation of +/-1% from the theoretical discharge. Experiments with two typical weirs show excellent agreement with the theory by giving a constant-average coefficient of discharge of 0.619

Effect of magnetic field on the binding energy of a hydrogenic donor in a vertical bar z vertical bar(2/3) quantum well

We have calculated the binding energy of a hydrogenic donor in a quantum well with potential shape proportional to \z\(2/3) as a function of the width of the quantum well and the barrier height under an applied uniform magnetic field along the a axis. As the well width decreases, the binding energy increases initially up to a critical well width (which is nearly the same for all magnetic fields) at which there is a turnover. The results are qualitatively similar to those of a hydrogenic donor in a rectangular well. We have also calculated [rho(2)](1/2) and [z(2)](1/2) for the donor electron. [rho(2)](1/2) is found to be strongly dependent on the magnetic field for a given well width and weakly dependent on the well width and the barrier height, for a given value of magnetic field [z(2)](1/2) is weakly dependent on the applied magnetic field. The probability of finding the donor electron inside the well shows a rapid decrease as the well width is reduced at nearly the well width at which the binding energy shows a maximum.

Verifying scalings for bending rigidity of bilayer membranes using mesoscale models

The bending rigidity kappa of bilayer membranes was studied with coarse grained soft repulsive potentials using dissipative particle dynamics (DPD) simulations. Using a modified Andersen barostat to maintain the bilayers in a tensionless state, the bending rigidity was obtained from a Fourier analysis of the height fluctuations. From simulations carried out over a wide range of membrane thickness, the continuum scaling relation kappa proportional to d(2) was captured for both the L-alpha and L-beta phases. For membranes with 4 to 6 tail beads, the bending rigidity in the L-beta phase was found to be 10-15 times higher than that observed for the L-alpha phase. From the quadratic scalings obtained, a six fold increase in the area stretch modulus, k(A) was observed across the transition. The magnitude of increase in both kappa and k(A) from the L-alpha to the L-beta phase is consistent with current experimental observations in lipid bilayers and to our knowledge provides for the first time a direct evaluation of the mechanical properties in the L-beta phase.

Image analysis using multifractals

The efficacy of the multifractal spectrum as a tool for characterizing images has been studied. This spectrum has been computed for digitized images of the nucleus of human cervical cancer cells and it was observed that the entire spectrum is almost fully reproduced for a normal cell while only the right half (q<0) of the spectrum is reproduced for a cancerous cell. Cells in stages in between the two extremes show a shortening of the left half of the spectrum proportional to their condition. The extent of this shortening has been found to be sufficient to permit a classification between three classes of cells at varying distances from a basal cancerous layer-the superficial cells, the intermediate cells and the parabasal cells. This technique may be used for automatic screening of the population while also indicating the stage of malignancy

On the dual head-discharge characteristics of a modified chimney weir

This paper is concerned with the dual head-discharge characteristics of a modified chimney weir. It is shown by an optimization procedure that the modified chimney weir having an inward trapezoidal weir over an inverted V-notch can produce discharges proportional to both the logarithm of the head as well as the linear power of the head reckoned independently over two different reference planes, within a prefixed maximum allowable percentage error from the theoretical discharge. A new technique is adopted to optimize the weir parameters, in order to obtain the maximum ranges of measurement under logarithmic, linear as well as combined characteristics. In the case of linear weir it is shown that it is possible to enhance the linearity range of the chimney weir by more than 540% and for a weir with constant indication accuracy by more than 350%. In addition, about 86% of the overall depth of the designed linear weir and over 90% of the logarithmic weir is converted as the corresponding measurable ranges. Experiments with four typical weirs give consistent constant average coefficient of discharge for each weir confirming the theory. The practical application of the weir in minor irrigation, hydraulic and other engineering fields is highlighted.

Diffusing wave spectroscopy of dense colloids: Liquid, crystal and glassy states

Using intensity autocorrelation of multiply scattered light, we show that the increase in interparticle interaction in dense, binary colloidal fluid mixtures of particle diameters 0.115µm and 0.089µm results in freezing into a crystalline phase at volume fraction? of 0.1 and into a glassy state at?=0.2. The functional form of the field autocorrelation functiong (1)(t) for the binary fluid phase is fitted to exp[??(6k 0 2 D eff t)1/2] wherek 0 is the magnitude of the incident light wavevector and? is a parameter inversely proportional to the photon transport mean free pathl*. TheD eff is thel* weighted average of the individual diffusion coefficients of the pure species. Thel* used in calculatingD eff was computed using the Mie theory. In the solid (crystal or glass) phase, theg (1)(t) is fitted (only with a moderate success) to exp[??(6k 0 2 W(t))1/2] where the mean-squared displacementW(t) is evaluated for a harmonically bound overdamped Brownian oscillator. It is found that the fitted parameter? for both the binary and monodisperse suspensions decreases significantly with the increase of interparticle interactions. This has been justified by showing that the calculated values ofl* in a monodisperse suspension using Mie theory increase very significantly with the interactions incorporated inl* via the static structure factor.

The effect of traffic shaping in efficiently providing end-to-end performance guarantees

This paper reports new results concerning the capabilities of a family of service disciplines aimed at providing per-connection end-to-end delay (and throughput) guarantees in high-speed networks. This family consists of the class of rate-controlled service disciplines, in which traffic from a connection is reshaped to conform to specific traffic characteristics, at every hop on its path. When used together with a scheduling policy at each node, this reshaping enables the network to provide end-to-end delay guarantees to individual connections. The main advantages of this family of service disciplines are their implementation simplicity and flexibility. On the other hand, because the delay guarantees provided are based on summing worst case delays at each node, it has also been argued that the resulting bounds are very conservative which may more than offset the benefits. In particular, other service disciplines such as those based on Fair Queueing or Generalized Processor Sharing (GPS), have been shown to provide much tighter delay bounds. As a result, these disciplines, although more complex from an implementation point-of-view, have been considered for the purpose of providing end-to-end guarantees in high-speed networks. In this paper, we show that through ''proper'' selection of the reshaping to which we subject the traffic of a connection, the penalty incurred by computing end-to-end delay bounds based on worst cases at each node can be alleviated. Specifically, we show how rate-controlled service disciplines can be designed to outperform the Rate Proportional Processor Sharing (RPPS) service discipline. Based on these findings, we believe that rate-controlled service disciplines provide a very powerful and practical solution to the problem of providing end-to-end guarantees in high-speed networks.

Some observations on the ignition of composite solid propellants

Heat-up times derived from studies on the ignition characteristics of a few model composite solid propellants, containing polystyrene, carboxy-terminated polybutadiene, plasticised polyvinyl chloride and polyphenol formaldehyde as binders, show that they are directly proportional to the mass of the sample and inversely proportional to the hear flux. Propellant weight-loss prior to ignition and high pressure ignition temperature data on the propellants, ammonium per chlorate, and binders show that the ignition is governed by the gasification of the binder pyrolysis products. The activation energy for the gasification of the pyrolysed polymer products corresponds to their ignition behaviour suggesting that propellant ignition is controlled by the binder.