Geometry and quadratic nonlinearity of charge transfer complexes in solution: A theoretical study

In this paper, we have computed the quadratic nonlinear optical (NLO) properties of a class of weak charge transfer (CT) complexes. These weak complexes are formed when the methyl substituted benzenes (donors) are added to strong acceptors like chloranil (CHL) or di-chloro-di-cyano benzoquinone (DDQ) in chloroform or in dichloromethane. The formation of such complexes is manifested by the presence of a broad absorption maximum in the visible range of the spectrum where neither the donor nor the acceptor absorbs. The appearance of this visible band is due to CT interactions, which result in strong NLO responses. We have employed the semiempirical intermediate neglect of differential overlap (INDO/S) Hamiltonian to calculate the energy levels of these CT complexes using single and double configuration interaction (SDCI). The solvent effects are taken into account by using the self-consistent reaction field (SCRF) scheme. The geometry of the complex is obtained by exploring different relative molecular geometries by rotating the acceptor with respect to the fixed donor about three different axes. The theoretical geometry that best fits the experimental energy gaps, beta(HRS) and macroscopic depolarization ratios is taken to be the most probable geometry of the complex. Our studies show that the most probable geometry of these complexes in solution is the parallel displaced structure with a significant twist in some cases. (C) 2011 American Institute of Physics. doi:10.1063/1.3526748]

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.

Influence of stack geometry and resonator length on the performance of thermoacoustic engine

Thermoacoustic engines convert heat energy into high amplitude sound waves, which is used to drive thermoacoustic refrigerator or pulse tube cryocoolers by replacing the mechanical pistons such as compressors. The increasing interest in thermoacoustic technology is of its potentiality of no exotic materials, low cost and high reliability compared to vapor compression refrigeration systems. The experimental setup has been built based on the linear thermoacoustic model and some simple design parameters. The engines produce acoustic energy at the temperature difference of 325-450 K imposed along the stack of the system. This work illustrates the influence of stack parameters such as plate thickness (PT) and plate spacing (PS) with resonator length on the performance of thermoacoustic engine, which are measured in terms of onset temperature difference, resonance frequency and pressure amplitude using air as a working fluid. The results obtained from the experiments are in good agreement with the theoretical results from DeltaEc. (C) 2012 Elsevier Ltd. All rights reserved.

System reliability of randomly vibrating structures: Computational modeling and laboratory testing

The problem of determination of system reliability of randomly vibrating structures arises in many application areas of engineering. We discuss in this paper approaches based on Monte Carlo simulations and laboratory testing to tackle problems of time variant system reliability estimation. The strategy we adopt is based on the application of Girsanov's transformation to the governing stochastic differential equations which enables estimation of probability of failure with significantly reduced number of samples than what is needed in a direct simulation study. Notably, we show that the ideas from Girsanov's transformation based Monte Carlo simulations can be extended to conduct laboratory testing to assess system reliability of engineering structures with reduced number of samples and hence with reduced testing times. Illustrative examples include computational studies on a 10 degree of freedom nonlinear system model and laboratory/computational investigations on road load response of an automotive system tested on a four post Lest rig. (C) 2015 Elsevier Ltd. All rights reserved.