Nature and strength of C-H center dot center dot center dot O interactions involving formyl hydrogen atoms: computational and experimental studies of small aldehydes

Structural and electronic properties of C-H center dot center dot center dot O contacts in compounds containing a formyl group are investigated from the perspective of both hydrogen bonding and dipole-dipole interactions, in a systematic and graded approach. The effects of a-substitution and self-association on the nature of the formyl H-atom are studied with the NBO and AIM methodologies. The relative dipole-dipole contributions in formyl C-H center dot center dot center dot O interactions are obtained for aldehyde dimers. The stabilities and energies of aldehyde clusters (dimer through octamer) have been examined computationally. Such studies have an implication in crystallization mechanisms. Experimental X-ray crystal structures of formaldehyde, acrolein and N-methylformamide have been determined in order to ascertain the role of C-H center dot center dot center dot O interactions in the crystal packing of formyl compounds.

Computational and experimental studies of fluid flow and heat transfer in a Calandria based reactor

CFD investigations are carried out to study the heat flux and temperature distribution in the calandria using a 3–Dimensional RANS code. Internal flow computations and experimental studies are carried out for a calandria embedded with a matrix of tubes working together as a reactor. Numerical investigations are carried on the Calandria reactor vessel with horizontal inlets and outlets located on top and the bottom to study the flow pattern and the associated temperature distribution. The computations have been carried out to simulate fluid flow and convective heat transfer for assigned near–to working conditions with different moderator injection rates and reacting heat fluxes. The results of computations provide an estimate of the tolerance bands for safe working limits for the heat dissipation at different working conditions by virtue of prediction of the hot spots in the calandria. The isothermal CFD results are validated by a set of experiments on a specially designed scaled model conducted over a range of flows and simulation parameters. The comparison of CFD results with experiments show good agreement.

Incentive Compatible Mechanisms for Resource Procurement in Computational Grids with Rational resource Providers

In a computational grid, the presence of grid resource providers who are rational and intelligent could lead to an overall degradation in the efficiency of the grid. In this paper, we design incentive compatible grid resource procurement mechanisms which ensure that the efficiency of the grid is not affected by the rational behavior of resource providers.In particular, we offer three elegant incentive compatible mechanisms for this purpose: (1) G-DSIC (Grid-Dominant Strategy Incentive Compatible) mechanism (2) G-BIC (Grid-Bayesian Nash Incentive Compatible) mechanism (3) G-OPT(Grid-Optimal) mechanism which minimizes the cost to the grid user, satisfying at the same time, (a) Bayesian incentive compatibility and (b) individual rationality. We evaluate the relative merits and demerits of the above three mechanisms using game theoretical analysis and numerical experiments.

Computational Analysis of Flow through a Multiple Nozzle Driven Laser Cavity and Diffuser

Computations have been carried out for simulating supersonic flow through a set of converging-diverging nozzles with their expanding jets forming a laser cavity and flow patterns through diffusers, past the cavity. A thorough numerical investigation with 3-D RANS code is carried out to capture the flow distribution which comprises of shock patterns and multiple supersonic jet interactions. The analysis of pressure recovery characteristics during the flow through the diffusers is an important parameter of the simulation and is critical for the performance of the laser device. The results of the computation have shown a close agreement with the experimentally measured parameters as well as other established results indicating that the flow analysis done is found to be satisfactory.

Experimental and computational studies on a gasifier based stove

The work reported here is concerned with a detailed thermochemical evaluation of the flaming mode behaviour of a gasifier based stove. Determination of the gas composition over the fuel bed, surface and gas temperatures in the gasification process constitute principal experimental features. A simple atomic balance for the gasification reaction combined with the gas composition from the experiments is used to determine the CH(4) equivalent of higher hydrocarbons and the gasification efficiency (eta g). The components of utilization efficiency, namely, gasification-combustion and heat transfer are explored. Reactive flow computational studies using the measured gas composition over the fuel bed are used to simulate the thermochemical flow field and heat transfer to the vessel; hither-to-ignored vessel size effects in the extraction of heat from the stove are established clearly. The overall flaming mode efficiency of the stove is 50-54%; the convective and radiative components of heat transfer are established to be 45-47 and 5-7% respectively. The efficiency estimates from reacting computational fluid dynamics (RCFD) compare well with experiments. (C) 2011 Elsevier Ltd. All rights reserved.

On the solution of bivariate population balance equations for aggregation: X-discretization of space for expansion and contraction of computational domain

A new structured discretization of 2D space, named X-discretization, is proposed to solve bivariate population balance equations using the framework of minimal internal consistency of discretization of Chakraborty and Kumar [2007, A new framework for solution of multidimensional population balance equations. Chem. Eng. Sci. 62, 4112-4125] for breakup and aggregation of particles. The 2D space of particle constituents (internal attributes) is discretized into bins by using arbitrarily spaced constant composition radial lines and constant mass lines of slope -1. The quadrilaterals are triangulated by using straight lines pointing towards the mean composition line. The monotonicity of the new discretization makes is quite easy to implement, like a rectangular grid but with significantly reduced numerical dispersion. We use the new discretization of space to automate the expansion and contraction of the computational domain for the aggregation process, corresponding to the formation of larger particles and the disappearance of smaller particles by adding and removing the constant mass lines at the boundaries. The results show that the predictions of particle size distribution on fixed X-grid are in better agreement with the analytical solution than those obtained with the earlier techniques. The simulations carried out with expansion and/or contraction of the computational domain as population evolves show that the proposed strategy of evolving the computational domain with the aggregation process brings down the computational effort quite substantially; larger the extent of evolution, greater is the reduction in computational effort. (C) 2011 Elsevier Ltd. All rights reserved.

Computational Biology and Language

Current scientific research is characterized by increasing specialization, accumulating knowledge at a high speed due to parallel advances in a multitude of sub-disciplines. Recent estimates suggest that human knowledge doubles every two to three years – and with the advances in information and communication technologies, this wide body of scientific knowledge is available to anyone, anywhere, anytime. This may also be referred to as ambient intelligence – an environment characterized by plentiful and available knowledge. The bottleneck in utilizing this knowledge for specific applications is not accessing but assimilating the information and transforming it to suit the needs for a specific application. The increasingly specialized areas of scientific research often have the common goal of converting data into insight allowing the identification of solutions to scientific problems. Due to this common goal, there are strong parallels between different areas of applications that can be exploited and used to cross-fertilize different disciplines. For example, the same fundamental statistical methods are used extensively in speech and language processing, in materials science applications, in visual processing and in biomedicine. Each sub-discipline has found its own specialized methodologies making these statistical methods successful to the given application. The unification of specialized areas is possible because many different problems can share strong analogies, making the theories developed for one problem applicable to other areas of research. It is the goal of this paper to demonstrate the utility of merging two disparate areas of applications to advance scientific research. The merging process requires cross-disciplinary collaboration to allow maximal exploitation of advances in one sub-discipline for that of another. We will demonstrate this general concept with the specific example of merging language technologies and computational biology.