The Computational Chemistry Prototyping Environment

Evolving technologies, as exemplified by computational grids and Web services, have made it possible to solve new scientific problems that would not have been feasible previously. In order to make such advances available to the community in general and to be able to solve new problems, not necessarily from the same discipline, it is imperative to build tools that provide a common user interface in order that application programmers and users do not have to be concerned with particulars of Web services and their underlying code, computational platforms, or with data file formats. We will describe our efforts in creating a computational chemistry environment that encompasses a general scientific workflow environment, a domain specific example for quantum chemistry, our ongoing design of a workflow user interface, and our efforts at database integration.     

Modelization of the whispering gallery mode in microgear resonators using the Floquet-Bloch formalism

In this paper, a two-dimensional (2-D) method describing the whispering gallery mode in a microgear resonator is presented. The microgear is a microdisk surrounded by a circular grating. The method, which is based on the Floquet-Bloch formalism, analytically describes the field within the disk and outside the grating. On the other hand, the field within the grating is calculated using a finite-difference scheme in polar coordinates. Matching the boundary conditions, it is possible to work in a forced oscillation regime or in a free oscillation regime (laser mode). The resonant wavelength and quality factor can then be deduced. Compared to the coupled mode theory and to 2-D finite-difference time-domain computations, the method is faster and more accurate. Moreover, a polarization effect of the microgear is demonstrated. The TE polarization experiences a Q-factor improvement contrary to TM polarization. Finally, microgear structures prove to be more efficient than micro flowers.     

Markov analysis of qualitative dynamics1

Common sense sometimes predicts events to be likely or unlikely rather than merely possible. We extend methods of qualitative reasoning to predict the relative likelihoods of possible qualitative behaviors by viewing the dynamics of a system as a Markov chain over its transition graph. This involves adding qualitative or quantitative estimates of transition probabilities to each of the transitions and applying the standard theory of Markov chains to distinguish persistent states from transient states and to calculate recurrence times, settling times, and probabilities for ending up in each state. Much of the analysis depends solely on qualitative estimates of transition probabilities, which follow directly from theoretical considerations and which lead to qualitative predictions about entire classes of systems. Quantitative estimates for specific systems are derived empirically and lead to qualitative and quantitative conclusions, most of which are insensitive to small perturbations in the estimated transition probabilities. The algorithms are straightforward and efficient.     

10?30 GHz monolithic GaAs travelling-wave divider/combiner

A four-way monolithic GaAs travelling-wave power divider/combiner has been designed, fabricated and evaluated. With a design centre frequency of 20 GHz, a bandwidth of from 10 GHz to 30 GHz has been measured. The insertion loss per dividing or combining action is less than 0.5 dB, with isolation between ports no worse than 20 dB. The input/output VSWRs are better than 2:1 across the same band. This divider/combiner can readily be used with monolithic GaAs power FET amplifiers to produce a several-fold increase in output powers over the 10 to 30 GHz frequency range.     

Convective transfer processes in chemically stable and reacting liquids with an internal structure

Dynamic processes are studied in media with softly and hardly internal destroyable configurations. A method is examined for the measurement of properties of media with spatial separation of the chemical transformation stages and thermal hydrodynamic measurements.Translated from Inzhenerno-Fizicheskii Zhurnal, Vol. 53, No. 5, pp. 781–789, November, 1987.     

Time-series model for wireless fading channels in isotropic and nonisotropic scattering environments

An autoregressive (AR) model is presented for isotropic and nonisotropic scattering environments characterized by Rice factor 0/spl les/K相似文献   

Dynamics of photosynthetic pigments in an Andean lake in Colombia

Guatavita Lake is a small, sheltered tropical high mountain lake located in the Colombian Andes, with a closed watershed and a maximum depth of 25 m. It is the freshwater source for human consumption in nearby small towns, as well as being a site of cultural value for the country, as it was a sacred place to indigenous peoples until about five centuries ago. As the structure and function of this aquatic ecosystem is poorly understood, this study provides initial knowledge on its phytoplankton biomass dynamics, which should be useful in designing efficient management plans with environmental baseline information for similar lakes elsewhere. Physical and chemical data, and photosynthetic pigment concentrations, were measured for the period November 1999–November 2000 at the central vertical axis of Guatavita Lake. The vertical profile of the chlorophyll‐a concentration was closely related to the dissolved inorganic nitrogen concentrations and the thermal stratification characteristics. The maximum chlorophyll‐a concentration in the metalimnion was recorded for the thermal stratification period (November 1999–June 2000). Deepening of the maximum chlorophyll‐a concentration began in February, continuing to June, when it reached its lowest value at the 15 m depth. The phytoplankton biomass values showed an increment within the entire water column at the beginning of the mixing period (July). The relation between the metalimnetic peak of chlorophyll‐a and the dissolved inorganic nitrogen concentration suggests the growth of the phytoplankton community is limited mainly by the availability of nitrogen.