Soft-spring wall based non-periodic boundary conditions for non-equilibrium molecular dynamics of dense fluids

Non-equilibrium molecular dynamics (MD) simulations require imposition of non-periodic boundary conditions (NPBCs) that seamlessly account for the effect of the truncated bulk region on the simulated MD region. Standard implementation of specular boundary conditions in such simulations results in spurious density and force fluctuations near the domain boundary and is therefore inappropriate for coupled atomistic-continuum calculations. In this work, we present a novel NPBC model that relies on boundary atoms attached to a simple cubic lattice with soft springs to account for interactions from particles which would have been present in an untruncated full domain treatment. We show that the proposed model suppresses the unphysical fluctuations in the density to less than 1% of the mean while simultaneously eliminating spurious oscillations in both mean and boundary forces. The model allows for an effective coupling of atomistic and continuum solvers as demonstrated through multiscale simulation of boundary driven singular flow in a cavity. The geometric flexibility of the model enables straightforward extension to nonplanar complex domains without any adverse effects on dynamic properties such as the diffusion coefficient. (c) 2015 AIP Publishing LLC.

Reliability Assessment of a Storm Water Drain Network

Most of the cities in India are undergoing rapid development in recent decades, and many rural localities are undergoing transformation to urban hotspots. These developments have associated land use/land cover (LULC) change that effects runoff response from catchments, which is often evident in the form of increase in runoff peaks, volume and velocity in drain network. Often most of the existing storm water drains are in dilapidated stage owing to improper maintenance or inadequate design. The drains are conventionally designed using procedures that are based on some anticipated future conditions. Further, values of parameters/variables associated with design of the network are traditionally considered to be deterministic. However, in reality, the parameters/variables have uncertainty due to natural and/or inherent randomness. There is a need to consider the uncertainties for designing a storm water drain network that can effectively convey the discharge. The present study evaluates performance of an existing storm water drain network in Bangalore, India, through reliability analysis by Advance First Order Second Moment (AFOSM) method. In the reliability analysis, parameters that are considered to be random variables are roughness coefficient, slope and conduit dimensions. Performance of the existing network is evaluated considering three failure modes. The first failure mode occurs when runoff exceeds capacity of the storm water drain network, while the second failure mode occurs when the actual flow velocity in the storm water drain network exceeds the maximum allowable velocity for erosion control, whereas the third failure mode occurs when the minimum flow velocity is less than the minimum allowable velocity for deposition control. In the analysis, runoff generated from subcatchments of the study area and flow velocity in storm water drains are estimated using Storm Water Management Model (SWMM). Results from the study are presented and discussed. The reliability values are low under the three failure modes, indicating a need to redesign several of the conduits to improve their reliability. This study finds use in devising plans for expansion of the Bangalore storm water drain system. (C) 2015 The Authors. Published by Elsevier B.V.

Prediction of Land Surface Temperature under Cloudy Conditions using Microwave Remote Sensing and ANN

Land surface temperature (LST) is an important variable in climate, hydrologic, ecological, biophysical and biochemical studies (Mildrexler et al., 2011). The most effective way to obtain LST measurements is through satellites. Presently, LST from moderate resolution imaging spectroradiometer (MODIS) sensor is applied in various fields due to its high spatial and temporal availability over the globe, but quite difficult to provide observations in cloudy conditions. This study evolves of prediction of LST under clear and cloudy conditions using microwave vegetation indices (MVIs), elevation, latitude, longitude and Julian day as inputs employing an artificial neural network (ANN) model. MVIs can be obtained even under cloudy condition, since microwave radiation has an ability to penetrate through clouds. In this study LST and MVIs data of the year 2010 for the Cauvery basin on a daily basis were obtained from MODIS and advanced microwave scanning radiometer (AMSR-E) sensors of aqua satellite respectively. Separate ANN models were trained and tested for the grid cells for which both LST and MVI were available. The performance of the models was evaluated based on standard evaluation measures. The best performing model was used to predict LST where MVIs were available. Results revealed that predictions of LST using ANN are in good agreement with the observed values. The ANN approach presented in this study promises to be useful for predicting LST using satellite observations even in cloudy conditions. (C) 2015 The Authors. Published by Elsevier B.V.

Damage mechanisms in stainless steel and chromium carbide coatings under controlled environment fretting conditions

Fretting is of a serious concern in many industrial components, specifically, in nuclear industry for the safe and reliable operation of various component and/or system. Under fretting condition small amplitude oscillations induce surface degradation in the form of surface cracks and/or surface wear. Comprehensive experimental studies have been carried out simulating different fretting regimes under ambient and vacuum (10(-9) MPa) conditions and, temperature up to 400 degrees C. Studies have been carried out with stainless steel spheres on stainless steel flats, and stainless steel spheres against chromium carbide, with 25% nickel chrome binder coatings. Mechanical responses are correlated with the damage observed. It has been observed that adhesion plays a vital role in material degradation process, and its effectiveness depends on mechanical variables such as normal load, interfacial tangential displacement, characteristics of the contacting bodies and most importantly on the environment conditions. Material degradation mechanism for ductile materials involved severe plastic deformation, which results in the initiation or nucleation of cracks. Ratcheting has been observed as the governing damage mode for crack nucleation under cyclic tangential loading condition. Further, propagation of the cracks has been observed under fatigue and their orientation has been observed to be governed by the contact conditions prevailing at the contact interface. Coated surfaces show damage in the form of brittle fracture and spalling of the coatings. Existence of stick slip has been observed under high normal load and low displacement amplitude. It has also been observed that adhesion at the contact interface and instantaneous cohesive strength of the contacting bodies dictates the occurrence of material transfer. The paper discusses the mechanics and mechanisms involved in fretting damage under controlled environment conditions. (C) 2015 Elsevier B.V. All rights reserved.

Statistical Analysis of Wrist Pulse Signals Obtained Under Different Food Intake Conditions

It is well known that wrist pulse signals contain information about the status of health of a person and hence diagnosis based on pulse signals has assumed great importance since long time. In this paper the efficacy of signal processing techniques in extracting useful information from wrist pulse signals has been demonstrated by using signals recorded under two different experimental conditions viz. before lunch condition and after lunch condition. We have used Pearson's product-moment correlation coefficient, which is an effective measure of phase synchronization, in making a statistical analysis of wrist pulse signals. Contour plots and box plots are used to illustrate various differences. Two-sample t-tests show that the correlations show statistically significant differences between the groups. Results show that the correlation coefficient is effective in distinguishing the changes taking place after having lunch. This paper demonstrates the ability of the wrist pulse signals in detecting changes occurring under two different conditions. The study assumes importance in view of limited literature available on the analysis of wrist pulse signals in the case of food intake and also in view of its potential health care applications.

Processing of EEG Signals for Study of Coupling in Brain Regions for Eyes Open and Eyes Closed Conditions

This paper deals with processing the EEG signals obtained from 16 spatially arranged electrodes to measure coupling or synchrony between the frontal, parietal, occipital and temporal lobes of the cerebrum under the eyes open and eyes closed conditions. This synchrony was measured using magnitude squared coherence, Short Time Fourier Transform and wavelet based coherences. We found a pattern in the time-frequency coherence as we moved from the nasion to the inion of the subject's head. The coherence pattern obtained from the wavelet approach was found to be far more capable of picking up peaks in coherence with respect to frequency when compared to the regular Fourier based coherence. We detected high synchrony between frontal polar electrodes that is missing in coherence plots between other electrode pairs. The study has potential applications in healthcare.

Phase-field elasticity model based on mechanical jump conditions

Computational models based on the phase-field method typically operate on a mesoscopic length scale and resolve structural changes of the material and furthermore provide valuable information about microstructure and mechanical property relations. An accurate calculation of the stresses and mechanical energy at the transition region is therefore indispensable. We derive a quantitative phase-field elasticity model based on force balance and Hadamard jump conditions at the interface. Comparing the simulated stress profiles calculated with Voigt/Taylor (Annalen der Physik 274(12):573, 1889), Reuss/Sachs (Z Angew Math Mech 9:49, 1929) and the proposed model with the theoretically predicted stress fields in a plate with a round inclusion under hydrostatic tension, we show the quantitative characteristics of the model. In order to validate the elastic contribution to the driving force for phase transition, we demonstrate the absence of excess energy, calculated by Durga et al. (Model Simul Mater Sci Eng 21(5):055018, 2013), in a one-dimensional equilibrium condition of serial and parallel material chains. To validate the driving force for systems with curved transition regions, we relate simulations to the Gibbs-Thompson equilibrium condition

Performance analysis of 1200 kV ceramic disc insulator string under normal and faulted conditions

In the recent years there has been a considerable increase in demand for the electrical power requirement in our country. Presently the transmission system voltages has increased to 765 kV ac and 800kV dc, keeping in view of the future demand experimentation and simulation studies for 1200 kV ac and 1100kV dc transmission are under progress. In the present study an attempt is made to compute the surface potential, electric field across the string of ceramic disc insulators used for 1200kV ac systems. The studies are carried out under normal, polluted conditions and for the case of insulator string containing faulty discs. A computer code using surface charge simulation method (SCSM) is developed for the present analysis. Also a new technique which enhances the surface potential and electric field strength for the existing ceramic disc insulators is presented.

Supersymmetry: Boundary conditions and edge states

When spatial boundaries are inserted, supersymmetry (SUSY) can be broken. We have shown that in an N = 2 supersymmetric theory, all local boundary conditions allowed by self-adjointness of the Hamiltonian break N = 2 SUSY, while only a few of these boundary conditions preserve N = 1 SUSY. We have also shown that for a subset of the boundary conditions compatible with N = 1 SUSY, there exist fermionic ground states which are localized near the boundary. We also show that only very few nonlocal boundary conditions like periodic boundary conditions preserve full N = 2 supersymmetry, but none of them exhibits edge states.

Necessary and sufficient conditions for optimality in constrained general sum stochastic games

In this paper we first derive a necessary and sufficient condition for a stationary strategy to be the Nash equilibrium of discounted constrained stochastic game under certain assumptions. In this process we also develop a nonlinear (non-convex) optimization problem for a discounted constrained stochastic game. We use the linear best response functions of every player and complementary slackness theorem for linear programs to derive both the optimization problem and the equivalent condition. We then extend this result to average reward constrained stochastic games. Finally, we present a heuristic algorithm motivated by our necessary and sufficient conditions for a discounted cost constrained stochastic game. We numerically observe the convergence of this algorithm to Nash equilibrium. (C) 2015 Elsevier B.V. All rights reserved.

Understanding transitions in a rural Indian building typology in the context of well-being

Rural settlements in Karnataka in India predominantly use locally available resources to build their dwelling units. The houses are constructed either by the villagers themselves or by local masons skilled in traditional architecture. However, traditional houses and lifestyle are slowly giving way to modern concrete dwellings and a new lifestyle. To analyse this trend of transition to modern dwellings in rural settlements, a case study was conducted in three villages near the city of Bengaluru in Karnataka. The present article discusses this transition in the context of sustainable well-being of rural settlements.

Fingerprinting environmental conditions and related stress using stable isotopic composition of rice (Oryza sativa L.) grain organic matter

Sea level rise (SLR) is a primary factor responsible for inundation of low-lying coastal regions across the world, which in turn governs the agricultural productivity. In this study, rice (Oryza sativa L.) cultivated seasonally in the Kuttanad Wetland, a SLR prone region on the southwest coast of India, were analysed for oxygen, hydrogen and carbon isotopic ratios (delta O-18, delta H-2 and delta C-13) to distinguish the seasonal environmental conditions prevalent during rice cultivation. The region receives high rainfall during the wet season which promotes large supply of fresh water to the local water bodies via the rivers. In contrast, during the dry season reduced river discharge favours sea water incursion which adversely affects the rice cultivation. The water for rice cultivation is derived from regional water bodies that are characterised by seasonal salinity variation which co-varies with the delta O-18 and delta H-2 values. Rice cultivated during the wet and the dry season bears the isotopic imprints of this water. We explored the utility of a mechanistic model to quantify the contribution of two prominent factors, namely relative humidity and source water composition in governing the seasonal variation in oxygen isotopic composition of rice grain OM. delta C-13 values of rice grain OM were used to deduce the stress level by estimating the intrinsic water use efficiency (WUEi) of the crop during the two seasons. 1.3 times higher WUE, was exhibited by the same genotype during the dry season. The approach can be extended to other low lying coastal agro-ecosystems to infer the growth conditions of cultivated crops and can further be utilised for retrieving paleo-environmental information from well preserved archaeological plant remains. (c) 2015 Elsevier Ltd. All rights reserved.

Targeting human telomeric G-quadruplex DNA with curcumin and its synthesized analogues under molecular crowding conditions

The formation of telomeric G-quadruplexes has been shown to inhibit telomerase activity. Indeed, a number of small molecules capable of p-stacking with G-tetrads have shown the ability to inhibit telomerase activity through the stabilization of G-quadruplexes. Curcumin displays a wide spectrum of medicinal properties ranging from anti-bacterial, anti-viral, anti-protozoal, anti-fungal and anti-inflammatory to anti-cancer activity. We have investigated the interactions of curcumin and its structural analogues with the human telomeric sequence AG(3)(T(2)AG(3))(3) under molecular crowding conditions. Experimental studies indicated the existence of a AG(3)(T(2)AG(3))(3)/curcumin complex with binding affinity of 0.72 x 10(6) M-1 under molecular crowding conditions. The results from UV-visible absorption spectroscopy, a fluorescent TO displacement assay, circular dichroism and molecular docking studies, imply that curcumin and their analogues interact with G-quadruplex DNA via groove binding. While other analogs of curcumin studied here bind to G-quadruplexes in a qualitatively similar manner their affinities are relatively lower in comparison to curcumin. The Knoevenagel condensate, a methoxy-benzylidene derivative of curcumin, also exhibited significant binding to G-quadruplex DNA, although with two times decreased affinity. Our study establishes the potential of curcumin as a promising natural product for G-quadruplex specific ligands.

Targeting human telomeric G-quadruplex DNA with curcumin and its synthesized analogues under molecular crowding conditions

The formation of telomeric G-quadruplexes has been shown to inhibit telomerase activity. Indeed, a number of small molecules capable of p-stacking with G-tetrads have shown the ability to inhibit telomerase activity through the stabilization of G-quadruplexes. Curcumin displays a wide spectrum of medicinal properties ranging from anti-bacterial, anti-viral, anti-protozoal, anti-fungal and anti-inflammatory to anti-cancer activity. We have investigated the interactions of curcumin and its structural analogues with the human telomeric sequence AG(3)(T(2)AG(3))(3) under molecular crowding conditions. Experimental studies indicated the existence of a AG(3)(T(2)AG(3))(3)/curcumin complex with binding affinity of 0.72 x 10(6) M-1 under molecular crowding conditions. The results from UV-visible absorption spectroscopy, a fluorescent TO displacement assay, circular dichroism and molecular docking studies, imply that curcumin and their analogues interact with G-quadruplex DNA via groove binding. While other analogs of curcumin studied here bind to G-quadruplexes in a qualitatively similar manner their affinities are relatively lower in comparison to curcumin. The Knoevenagel condensate, a methoxy-benzylidene derivative of curcumin, also exhibited significant binding to G-quadruplex DNA, although with two times decreased affinity. Our study establishes the potential of curcumin as a promising natural product for G-quadruplex specific ligands.

Corona Degradation of the Polymer Insulator Samples under Different Fog Conditions

Corona discharges resulting from the metal parts of insulators and the line hardware affect the long term performance of the polymeric insulators used for outdoor application and can lead to its eventual failure. The authors previous work, involved in developing a new methodology to evaluate the performance of polymeric shed materials subjected to corona stresses in the presence of natural fog condition, results revealed more surface hydroxylation thereby resulting in more loss of hydropobhicity. With the increase in industrialization, there is an increase in acidic component of the rain as well as the fog (moisture). The present work, reports the effect of acid fog on the corona performance of the polymeric insulators for both AC and DC excitation, interesting results are obtained. A comparison of the experimental investigations revealed that the acidic fog has more effect than that of the normal fog. This fact has been confirmed by physico-chemical analysis like the scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR), x-ray photoelectron spectroscopy (XPS) and contact angle measurement. The effect of DC corona is found to be lesser in comparison with the AC; however the hydroxylation induced by the DC corona under the presence of fog is similar with that of AC excitation.