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.
Arc flash hazard assessment in the mining industry
When it comes to electrical safety in the workplace, arc flash has become the most prominent topic over the past decade. The Occupational Safety and Health Administration (OSHA, including state chapters) is the only government body that recognizes NFPA-70E, Standard for Electrical Safety in the Workplace. However, OSHA does not have jurisdiction in mining operations. Electrical safety for the metal and nonmetal surface mining industry is covered by the Code of Federal Regulations (CFR) Title 30, Part 56, Subpart K (Electricity). The Mine Safety and Health Administration (MSHA) is responsible for enforcing electrical safety in mining operations. CFR Title 30 does not reference personal protective equipment (PPE) to protect electrical workers against arc flash hazards. This paper provides maintenance and safety personnel in surface Metal/Nonmetal mining operations with a step by step guide to implementing an electrical safety program that meets the requirements of MSHA, CFR Title 30 and NFPA-70E.