An open source software system called GaussDal for management of results from quantum chemical computations is presented. Chemical data contained in output files from different quantum chemical programs are automatically extracted and incorporated into a relational database (PostgreSQL). The Structural Query Language (SQL) is used to extract combinations of chemical properties (e.g., molecules,...

A general framework for the thermodynamics of open systems is presented. The theory is fundamentally based on the generalized balance of mass, which is enhanced by additional surface-°ux and volume-source terms. The presentation highlights the in°uence of the enhanced mass balance on the remaining balance equations. To clarify the impact of the variable reference density, we introduce the notio...

The work is inspired by thermo-and photoacoustic imaging, where recent efforts are devoted to take into account attenuation and varying wave speed parameters. In this paper we derive and analyze causal equations describing propagation of attenuated pressure waves. We also review standard models, like frequency power laws, and the thermo-viscous equation and show that they lack causality in the ...

this paper presents theoretical and numerical state-of-the-art information in the field of hygro-thermo-mechanical deformation simulation in structural concrete. the aspects discussed include coupled hygro-thermo-mechanical performance of porous materials including concrete, multi-scale simulation of concrete properties especially the volumetric and structural deformation performance, and the m...

This paper presents an effective numerical approach for welding process parameter optimization to minimize weld-induced distortion in structures. A numerical optimization framework based on coupled Genetic Algorithm (GA) and Finite Element Analysis (FEA) is developed and implemented for a low and a high fidelity model. Classical weakly coupled thermo-mechanical analysis with thermo-elasto-plast...

A linear system of differential equations describing a joint motion of thermoelastic porous body and thermofluid occupying porous space is considered. Although the problem is linear, it is very hard to tackle due to the fact that its main differential equations involve non-smooth oscillatory coefficients, both big and small, under the differentiation operators. The rigorous justification, under...

Combustion hazards associated with liquid fuels are often categorized in terms of the fuel’s flashpoint. However, in hazard scenarios where high-flashpoint fuel is released under pressure, jet breakup and aerosol formation will result. In these cases, this simplistic method of combustion hazard classification may be not sufficient and then alternative approaches are required. As for gases and d...

The fluid flow through inclined plates has several applications in magneto-aerodynamics, materials processing and magnetohydrodynamic propulsion thermo-fluid dynamics. Inspired by these applications, the rate of entropy production a bio-convective Williamson nanoliquid over an convectively heated stretchy plate with influence thermal radiation, porous chemical reaction been deliberated this pap...

among the environmental problems in nigeria is the lack of proper management of municipal solid wastes (msw), which is capable of releasing hazardous chemicals via leachate to the surrounding environment. in this study, the potential toxic effects of raw leachate obtained from aba-eku landfill (aerl) on clarias gariepinus; and the microorganisms that may be present in the leachate were investig...

introduction: the need for food produced from animal husbandry has made it a growing industry which result in increment of livestock waste. on the basis of environmental and economic considerations, these materials require treatment and management. anaerobic digestion and creation of biogas are the most effective methods of waste management. several parameters affect the anaerobic digestion of ...