COMPUTATIONAL CHALLENGES IN CONDENSED MATTER APPLICATIONS
Our paper focuses on computer simulation of the transport processes in nanoporous systems. This systems are considerably more complex than diffusion in homogeneous phases or in macroporous systems. The pathways in nanoporous systems are, by design, similar to the dimensions of the diffusing species. Adsorbate-adsorbate and adsorbate-adsorbent interactions are enhanced. The energetic of transport differs from molecular theory often to reflect activated processes with apparent activation energies. Entropic factors also play an increasing role in the transport. Dissolution as well as diffusion between chains must be considered in polymers. Adsorbent flexibility is a factor of varying significance in both inorganic and organic solids. Simple extensions of homogeneous theories are inadequate, as these specific interactions need to be included. This paper deals with an empirical algorithm, which analyses the physical parameters over the copolymer network properties as a relation between the molecular ratios of copolymer sequences. We also present the performance of the proposed method in relation to the fitness function and the local twist.
Computer-Aided Molecular Design Using Neural Networks and Genetic Algorithms
Publisher Summary Genetic algorithms (GAs) are general purpose, stochastic, evolutionary search, and optimization strategies based on the Darwinian model of natural selection and evolution. Studies show that the genetic design (GD) approach is able to locate globally optimal designs for many target molecules with multiple specifications. In this chapter, this approach is extended further by describing a computer-aided molecular design (CAMD) framework that uses both neural networks (NNs) and GAs to address the difficulties in both the forward and inverse problems. The NN based property prediction methodology addresses the forward problem while the GA component tackles the inverse problem. This chapter also discusses some recent results on the characterization and analysis of complex search spaces for molecular design to gain further insight into the operation of GAs and describes an interactive CAMD system that is under development.
Experimental Study on Acoustic Agglomeration of Fine Particles from Coal Combustion
The removal of fine particles in coal-fired fumes was experimentally studied based on acoustic agglomeration. An experiment facility was designed and set up. In this facility, a fluidized bed coal combustor was used as fume generator, and an Electrical Low Pressure Impact or (ELPI) was used to measure the fine particle concentration and size distribution in the fumes. The results show that under the effect of high intensity sound waves, there is good performance to remove fine particles in coal-fired fumes, which with a number mean diameter of 0.07μm. Especially, under the conditions of the frequency of 1 000Hz and the sound intensity of 161.5dB, the number concentration of 0.0233~9.314μm particles decreased by 85.2%, and their mass concentration decreased by 92.5%.