Modeling Equitable Distribution of Water: Dynamic Inversion-Based Controller Approach

It is a well-known fact that most of the developing countries have intermittent water supply and the quantity of water supplied from the source is also not distributed equitably among the consumers. Aged pipelines, pump failures, and improper management of water resources are some of the main reasons for it. This study presents the application of a nonlinear control technique to overcome this problem in different zones in the city of Bangalore. The water is pumped to the city from a large distance of approximately 100km over a very high elevation of approximately 400m. The city has large undulating terrain among different zones, which leads to unequal distribution of water. The Bangalore, inflow water-distribution system (WDS) has been modeled. A dynamic inversion (DI) nonlinear controller with proportional integral derivative (PID) features (DI-PID) is used for valve throttling to achieve the target flows to different zones of the city. This novel approach of equitable water distribution using DI-PID controllers that can be used as a decision support system is discussed in this paper.

Temperature dependent electrical behaviour of Cu2SnS3 films

The temperature dependent electrical properties of the dropcasted Cu2SnS3 films have been measured in the temperature range 140 K to 317 K. The log I versus root V plot shows two regions. The region at lower bias is due to electrode limited Schottky emission and the higher bias region is due to bulk limited Poole Frenkel emission. The ideality factor is calculated from the ln I versus V plot for different temperatures fitted with the thermionic emission model and is found to vary from 6.05 eV to 12.23 eV. This large value is attributed to the presence of defects or amorphous layer at the Ag / Cu2SnS3 interface. From the Richardson's plot the Richardson's constant and the barrier height were calculated. Owing to the inhomogeneity in the barrier heights, the Richardson's constant and the barrier height were also calculated from the modified Richardson's plot. The I-V-T curves were also fitted using the thermionic field emission model. The barrier heights were found to be higher than those calculated using thermionic emission model. From the fit of the I-V-T curves to the field emission model, field emission was seen to dominate in the low temperature range of 140 K to 177 K. The temperature dependent current graphs show two regions of different mechanisms. The log I versus 1000/T plot gives activation energies E-a1 = 0.367095 - 0.257682 eV and E-a2 = 0.038416 - 0.042452 eV. The log ( I/T-2) versus 1000/T graph gives trap depths Phi(o1) = 0.314159 - 0.204752 eV and Phi(o2) = 0.007425- 0.011163 eV. With increasing voltage the activation energy E-a1 and the trap depth Phi(o1) decrease. From the ln (IT1/ 2) versus 1/T-1/ 4 graph, the low temperature region is due to variable range hopping mechanism and the high temperature region is due to thermionic emission. (C) 2014 Author(s).

Vertical Uplift Resistance of Two Interfering Horizontal Anchors in Clay

The vertical uplift resistance of two interfering rigid strip plate anchors embedded horizontally at the same level in clay has been examined. The lower and upper bound theorems of the limit analysis in combination with finite-elements and linear optimization have been employed to compute the failure load in a bound form. The analysis is meant for an undrained condition and it incorporates the increase of cohesion with depth. For different clear spacing (S) between the anchors, the magnitude of the efficiency factor (eta c gamma) resulting from the combined components of soil cohesion (c) and soil unit weight (gamma), has been computed for different values of embedment ratio (H/B), the rate of linear increase of cohesion with depth (m) and normalized unit weight (gamma H/c). The magnitude of eta c gamma has been found to reduce continuously with a decrease in the spacing between the anchors, and the uplift resistance becomes minimum for S/B=0. It has been noted that the critical spacing between the anchors required to eliminate the interference effect increases continuously with (1) an increase in H/B, and (2) a decrease in m.

Solving Axisymmetric Stability Problems by Using Upper Bound Finite Elements, Limit Analysis, and Linear Optimization

A numerical formulation has been proposed for solving an axisymmetric stability problem in geomechanics with upper bound limit analysis, finite elements, and linear optimization. The Drucker-Prager yield criterion is linearized by simulating a sphere with a circumscribed truncated icosahedron. The analysis considers only the velocities and plastic multiplier rates, not the stresses, as the basic unknowns. The formulation is simple to implement, and it has been employed for finding the collapse loads of a circular footing placed over the surface of a cohesive-frictional material. The formulation can be used to solve any general axisymmetric geomechanics stability problem.

Correlation between thermodynamic anomalies and pathways of ice nucleation in supercooled water

The well-known classical nucleation theory (CNT) for the free energy barrier towards formation of a nucleus of critical size of the new stable phase within the parent metastable phase fails to take into account the influence of other metastable phases having density/order intermediate between the parent metastable phase and the final stable phase. This lacuna can be more serious than capillary approximation or spherical shape assumption made in CNT. This issue is particularly significant in ice nucleation because liquid water shows rich phase diagram consisting of two (high and low density) liquid phases in supercooled state. The explanations of thermodynamic and dynamic anomalies of supercooled water often invoke the possible influence of a liquid-liquid transition between two metastable liquid phases. To investigate both the role of thermodynamic anomalies and presence of distinct metastable liquid phases in supercooled water on ice nucleation, we employ density functional theoretical approach to find nucleation free energy barrier in different regions of phase diagram. The theory makes a number of striking predictions, such as a dramatic lowering of nucleation barrier due to presence of a metastable intermediate phase and crossover in the dependence of free energy barrier on temperature near liquid-liquid critical point. These predictions can be tested by computer simulations as well as by controlled experiments. (C) 2014 AIP Publishing LLC.

Effect of quantum nuclear motion on hydrogen bonding

This work considers how the properties of hydrogen bonded complexes, X-H center dot center dot center dot Y, are modified by the quantum motion of the shared proton. Using a simple two-diabatic state model Hamiltonian, the analysis of the symmetric case, where the donor (X) and acceptor (Y) have the same proton affinity, is carried out. For quantitative comparisons, a parametrization specific to the O-H center dot center dot center dot O complexes is used. The vibrational energy levels of the one-dimensional ground state adiabatic potential of the model are used to make quantitative comparisons with a vast body of condensed phase data, spanning a donor-acceptor separation (R) range of about 2.4-3.0 angstrom, i.e., from strong to weak hydrogen bonds. The position of the proton (which determines the X-H bond length) and its longitudinal vibrational frequency, along with the isotope effects in both are described quantitatively. An analysis of the secondary geometric isotope effect, using a simple extension of the two-state model, yields an improved agreement of the predicted variation with R of frequency isotope effects. The role of bending modes is also considered: their quantum effects compete with those of the stretching mode for weak to moderate H-bond strengths. In spite of the economy in the parametrization of the model used, it offers key insights into the defining features of H-bonds, and semi-quantitatively captures several trends. (C) 2014 AIP Publishing LLC.

A Gibbs-ensemble based technique for Monte Carlo simulation of electric double layer capacitors (EDLC) at constant voltage

Current methods for molecular simulations of Electric Double Layer Capacitors (EDLC) have both the electrodes and the electrolyte region in a single simulation box. This necessitates simulation of the electrode-electrolyte region interface. Typical capacitors have macroscopic dimensions where the fraction of the molecules at the electrode-electrolyte region interface is very low. Hence, large systems sizes are needed to minimize the electrode-electrolyte region interfacial effects. To overcome these problems, a new technique based on the Gibbs Ensemble is proposed for simulation of an EDLC. In the proposed technique, each electrode is simulated in a separate simulation box. Application of periodic boundary conditions eliminates the interfacial effects. This in addition to the use of constant voltage ensemble allows for a more convenient comparison of simulation results with experimental measurements on typical EDLCs. (C) 2014 AIP Publishing LLC.

Fluctuating micro-heterogeneity in water-tert-butyl alcohol mixtures and lambda-type divergence of the mean cluster size with phase transition-like multiple anomalies

Water-tert-butyl alcohol (TBA) binary mixture exhibits a large number of thermodynamic and dynamic anomalies. These anomalies are observed at surprisingly low TBA mole fraction, with x(TBA) approximate to 0.03-0.07. We demonstrate here that the origin of the anomalies lies in the local structural changes that occur due to self-aggregation of TBA molecules. We observe a percolation transition of the TBA molecules at x(TBA) approximate to 0.05. We note that ``islands'' of TBA clusters form even below this mole fraction, while a large spanning cluster emerges above that mole fraction. At this percolation threshold, we observe a lambda-type divergence in the fluctuation of the size of the largest TBA cluster, reminiscent of a critical point. Alongside, the structure of water is also perturbed, albeit weakly, by the aggregation of TBA molecules. There is a monotonic decrease in the tetrahedral order parameter of water, while the dipole moment correlation shows a weak nonlinearity. Interestingly, water molecules themselves exhibit a reverse percolation transition at higher TBA concentration, x(TBA) approximate to 0.45, where large spanning water clusters now break-up into small clusters. This is accompanied by significant divergence of the fluctuations in the size of largest water cluster. This second transition gives rise to another set of anomalies around. Both the percolation transitions can be regarded as manifestations of Janus effect at small molecular level. (C) 2014 AIP Publishing LLC.

Model for triplet state engineering in organic light emitting diodes

Engineering the position of the lowest triplet state (T-1) relative to the first excited singlet state (S-1) is of great importance in improving the efficiencies of organic light emitting diodes and organic photovoltaic cells. We have carried out model exact calculations of substituted polyene chains to understand the factors that affect the energy gap between S-1 and T-1. The factors studied are backbone dimerisation, different donor-acceptor substitutions, and twisted geometry. The largest system studied is an 18 carbon polyene which spans a Hilbert space of about 991 x 10(6). We show that for reverse intersystem crossing process, the best system involves substituting all carbon sites on one half of the polyene with donors and the other half with acceptors. (C) 2014 AIP Publishing LLC.

Stability of Unsupported Vertical Circular Excavations

A methodology has been presented for determining the stability of unsupported vertical cylindrical excavations by using an axisymmetric upper bound limit analysis approach in conjunction with finite elements and linear optimization. For the purpose of excavation design, stability numbers (S-n) have been generated for both (1) cohesive-frictional soils and (2) pure cohesive soils, with an additional provision accounting for linearly increasing cohesion with increasing depth by means of a nondimensional factor m. The variation of S-n with H/b has been established for different values of m and phi, where H and b refer to the height and radius of the cylindrical excavation. A number of useful observations have been gathered about the variation of the stability number and nodal velocity patterns as H/b, phi, and m change. The results of the analysis compare quite well with the different solutions reported in the literature. (C) 2014 American Society of Civil Engineers.

Dynamics of the reaction between the free end of a tethered self-avoiding polymer and a flat penetrable surface: A renormalization group study

The average time tau(r) for one end of a long, self-avoiding polymer to interact for the first time with a flat penetrable surface to which it is attached at the other end is shown here to scale essentially as the square of the chain's contour length N. This result is obtained within the framework of the Wilemski-Fixman approximation to diffusion-limited reactions, in which the reaction time is expressed as a time correlation function of a ``sink'' term. In the present work, this sink-sink correlation function is calculated using perturbation expansions in the excluded volume and the polymer-surface interactions, with renormalization group methods being used to resum the expansion into a power law form. The quadratic dependence of tau(r) on N mirrors the behavior of the average time tau(c) of a free random walk to cyclize, but contrasts with the cyclization time of a free self-avoiding walk (SAW), for which tau(r) similar to N-2.2. A simulation study by Cheng and Makarov J. Phys. Chem. B 114, 3321 (2010)] of the chain-end reaction time of an SAW on a flat impenetrable surface leads to the same N-2.2 behavior, which is surprising given the reduced conformational space a tethered polymer has to explore in order to react. (C) 2014 AIP Publishing LLC.

A molecular dynamics study of ambient and high pressure phases of silica: Structure and enthalpy variation with molar volume

Extensive molecular dynamics studies of 13 different silica polymorphs are reported in the isothermal-isobaric ensemble with the Parrinello-Rahman variable shape simulation cell. The van Beest-Kramer-van Santen (BKS) potential is shown to predict lattice parameters for most phases within 2%-3% accuracy, as well as the relative stabilities of different polymorphs in agreement with experiment. Enthalpies of high-density polymorphs - CaCl2-type, alpha-PbO2-type, and pyrite-type for which no experimental data are available as yet, are predicted here. Further, the calculated enthalpies exhibit two distinct regimes as a function of molar volume-for low and medium-density polymorphs, it is almost independent of volume, while for high-pressure phases a steep dependence is seen. A detailed analysis indicates that the increased short-range contributions to enthalpy in the high-density phases arise not only from an increased coordination number of silicon but also shorter Si-O bond lengths. Our results indicate that amorphous phases of silica exhibit better optimization of short-range interactions than crystalline phases at the same density while the magnitude of Coulombic contributions is lower in the amorphous phase. (C) 2014 AIP Publishing LLC.

Kinetics of phase separation in polymer mixtures: A molecular dynamics study

We present detailed results from a molecular dynamics (MD) simulation of phase-separation kinetics in polymer mixtures. Our MD simulations naturally incorporate hydrodynamic effects. We find that polymeric phase separation (with dynamically symmetric components) is in the same universality class as segregation of simple fluids: the degree of polymerization only slows down the segregation kinetics. For d = 2 polymeric fluids, the domain growth law is L(t) similar to t(phi) with phi showing a crossover from 1/3 -> 1/2 -> 2/3. For d = 3 polymeric fluids, we see the crossover phi = 1/3 -> 1. Our MD simulations do not yet access the inertial hydrodynamic regime (with L similar to t(2/3)) of phase separation in 3-d fluids. (C) 2014 AIP Publishing LLC.

Non-polio enterovirus association with persistent diarrhea in children as revealed by a follow-up study of an Indian cohort during the first two years of life

Background: We recently reported significant association of non-polio enteroviruses (NPEVs) with acute diarrhea in children. Persistent diarrhea (PD) remains a major cause of morbidity and mortality in infants below two years of age in developing countries. Understanding age-dependent frequency and duration of NPEV infections is important to determine their association with persistent diarrhea and disease burden. Objectives: A cohort of 140 infants was followed for 6 months to 2 years of age to determine the frequency, duration, and association with PD of NPEV infections in comparison with rotavirus and other agents. Study design: Stool samples were collected every 14 days, and diarrheal episodes and their duration were recorded. Enteroviruses were characterized by RT-PCR and VP1 gene sequence analysis, rotavirus by electropherotyping, and other agents by PCR. Results: Of 4545 samples, negative for oral polio vaccine strains, 3907 (85.96%) and 638 (14.04%) were NPEV-negative and NPEV-positive, respectively, representing 403 (8.87%) infection episodes. About 68% of NPEV infections occurred during the first year with every child having at least one episode lasting between four days and four months. Approximately 38% and 22% of total diarrheal episodes were positive for NPEV and RV, respectively. While about 18% of NPEV infection episodes were associated with diarrhea, 6% being persistent, 13% of total diarrheal episodes were persistent involving infections by monotype NPEV strains or sequential infections by multiple strains and other agents. Conclusions: This is the first report revealing NPEVs as the single most frequently and persistently detected viral pathogen in every PD episode. (C) 2014 Elsevier B.V. All rights reserved.

Low-frequency modes in an equatorial shallow-water model with moisture gradients

Motivated by observations of the mean state of tropical precipitable water (PW), a moist, first baroclinic mode, shallow-water system on an equatorial beta-plane with a background saturation profile that depends on latitude and longitude is studied. In the presence of a latitudinal moisture gradient, linear analysis of the non-rotating problem reveals large-scale, symmetric, eastward and westward propagating unstable modes. The introduction of a zonal moisture gradient breaks the east-west symmetry of the unstable modes. The effects of rotation are then included by numerically solving the resulting eigenvalue problem on an equatorial beta-plane. With a purely meridional moisture gradient, the system supports large-scale, low-frequency, eastward and westward moving neutral modes. Some of the similarities, and some of the discrepancies of these modes with intraseasonal tropical waves are pointed out. Finally, a zonal moisture gradient in the presence of rotation renders some of the aforementioned neutral modes unstable. In particular, according to observations of large-scale, low-frequency tropical variability, it is seen that regions where the background saturation profile increases (decreases) to the east favour eastward (westward) moving moist modes.