Collision-free spatial hash functions for structural analysis of billion-vertex chemical bond networks

State-of-the-art molecular dynamics (MD) simulations generate massive datasets involving billion-vertex chemical bond networks, which makes data mining based on graph algorithms such as K-ring analysis a challenge. This paper proposes an algorithm to improve the efficiency of ring analysis of large graphs, exploiting properties of K-rings and spatial correlations of vertices in the graph. The algorithm uses dual-tree expansion (DTE) and spatial hash-function tagging (SHAFT) to optimize computation and memory access. Numerical tests show nearly perfect linear scaling of the algorithm. Also a parallel implementation of the DTE + SHAFT algorithm achieves high scalability. The algorithm has been successfully employed to analyze large MD simulations involving up to 500 million atoms.     

Inventory model for seasonal demand with option to change the market

In real life, when bulk purchase becomes convenient or even mandatory, it is a common practice for distributors to explore an alternative market in order to maximize the revenue earned. In this paper, we consider an inventory model for a product having seasonal demand with two potential markets, say, primary and alternate. The distributor has a single opportunity of procurement prior to multiple demand seasons in the primary and the alternate market. Both the markets have similar demand patterns, with time lag between their demand seasons. The demand is a price and time dependent function with increasing, constant and declining phases within each demand season. The scale parameter of demand rate depends upon the market. In each market, successive seasons are separated by random time. In one replenishment cycle, the distributor has a single option to exit the primary market by transferring the inventory, with or without change in selling price. This option can be exercised at the end of any complete season at the primary market. Our investigations indicate that it will be beneficial for the distributor to shift to the alternate market even at a slightly lower selling price if demand rate in the alternate market is higher. Optimal number of seasons at the primary market before change of price or market is obtained. Optimal policy is obtained for jointly determining the order quantity and price. Concavity of the profit function is discussed. Solution procedure, numerical examples and sensitivity analysis are presented.     

Centered inclined slot coupling between waveguides with coplanar axes

The article presents the method of finding the complete equivalent circuit of two waveguides with coplanar axes coupled through a centered inclined slot in the common broad wall. The variational method based on dyadic Green's function is used for finding the parameters of the equivalent circuit. A cosinusoidal aperture field distribution is assumed. Considerable mathematical simplification is resulted from replacing the centered inclined slot by an equivalent magnetic dipole. Coupling slot characteristics are deduced, including resonant length, dominant mode scattering in both the waveguides. Numerical and experimental results for resonant lengths and scattering parameters are presented over a range of tilt angles, frequencies, and waveguide dimensions. These results have significant applications in linear waveguide arrays and coupler design. © 2010 Wiley Periodicals, Inc. Int J RF and Microwave CAE, 2011.     

Computing access relevance for path-method generation in OODB and IM-OODB

A path-method (PM) is a mechanism to retrieve or to update information relevant to one class, in an object-oriented database (OODB), that is not stored with that class but with some other class. The PM traverses a chain of classes and connections that ends at the class where the required information is stored. However, it is a difficult task for a user to write PMs. This is because it might require comprehensive knowledge of many classes of the conceptual schema. But a typical user has often incomplete or even inconsistent knowledge of the schema. Currently we are developing a system, called Path-Method Generator (PMG), which generates PMs automatically according to a naive user's requests. One algorithm of PMG uses numerical access relevance between pairs of classes as a guide for the traversal of an OODB schema. In this paper we define the notion of access relevance to measure the significance of the (indirect) connection between any two classes in an OODB and present efficient algorithms to compute access relevance. The manual PM generation in an interoperable multi object-oriented database (IM-OODB) is even more difficult than for one OODB since a user has to be familiar with several OODBs. We use a hierarchical approach for developing efficient online algorithms for the computation of access relevances in an IM-OODB, based on precomputed access relevances for each autonomous OODB. In an IM-OODB the access relevances are used as a guide in generating PMs between the classes of different OODBs.     

On the Roles of Eye Gaze and Head Dynamics in Predicting Driver's Intent to Change Lanes

Driver behavioral cues may present a rich source of information and feedback for future intelligent advanced driver-assistance systems (ADASs). With the design of a simple and robust ADAS in mind, we are interested in determining the most important driver cues for distinguishing driver intent. Eye gaze may provide a more accurate proxy than head movement for determining driver attention, whereas the measurement of head motion is less cumbersome and more reliable in harsh driving conditions. We use a lane-change intent-prediction system (McCall et al., 2007) to determine the relative usefulness of each cue for determining intent. Various combinations of input data are presented to a discriminative classifier, which is trained to output a prediction of probable lane-change maneuver at a particular point in the future. Quantitative results from a naturalistic driving study are presented and show that head motion, when combined with lane position and vehicle dynamics, is a reliable cue for lane-change intent prediction. The addition of eye gaze does not improve performance as much as simpler head dynamics cues. The advantage of head data over eye data is shown to be statistically significant (p < 0.01) 3 s ahead of lane-change situations, indicating that there may be a biological basis for head motion to begin earlier than eye motion during "lane-change"-related gaze shifts.     

Inhibiting effects of 5-substituted isatin-based Mannich bases on the corrosion of mild steel in hydrochloric acid solution

The inhibition effect of all the three Mannich bases against the corrosion of mild steel in 1 M HCl solution was studied by weight loss, electrochemical impedance spectroscopy (EIS), potentiodynamic polarization, and atomic force microscopy techniques. Data obtained from EIS studies were analyzed to model the corrosion inhibition process through appropriate equivalent circuit models. The adsorption of Mannich bases obeyed Langmuir adsorption isotherm. Both thermodynamic and activation parameters were calculated and discussed. Polarization curves indicate that they are mixed type of inhibitors. All the Mannich bases were adsorbed physically at lower concentration, whereas chemisorption was favored at higher concentration. The results obtained from weight loss, EIS, and Potentiodynamic polarization are in good agreement.     

RADIAL FLOW HOLLOW FIBERREVERSE OSMOSIS: EXPERIMENTS AND THEORY

The performance of a hollow fiber reverse osmosis system is studied both theoretically and experimentally. Experiments were carried out for applied pressure ranging from 200 to 400 psig, feed rates varying from 75 to 380 cc/sec and for feed concentrations up to 34,000 ppm of sodium chloride.

A mathematical model is proposed to predict productivity, ϕ, and product concentration, θ_p. The model involves solving membrane transport equations simultaneously with the hydrodynamic equations. The solubility-diffusion-imperfection, or pore diffusion model, is used to describe solute and solvent transport across the membrane. The axial gradients of shell side concentration, neglected in previous investigations, are taken into account. The differential equations are solved numerically by the 4th Order Runge-Kutta method.

Predicted values of ϕ and θ_p agree within 8% and 17% respectively, with experimental data over the entire range of operating conditions. However, membrane transport coefficients were found to be concentration dependent.

An approximate analysis shows that the concentration polarization is negligible in present day hollow fiber systems.