Tag Archives: MACROS

Improved prediction of organic-molecule thermodynamic parameters with surrogate modeling

solventAccurate calculation of the solvation parameters of organic molecules, important in many aspects of research in the pharmaceutical and agrochemical industries, is a longstanding challenge in computational chemistry. For example, many of the pharmacokinetic properties of potential drug molecules are defined by their solvation and acid-base behavior, which can be estimated from their hydration free energies. Solvation, also sometimes called dissolution, is the process of attraction and association of molecules of a solvent with molecules or ions of a solute; as ions dissolve in a solvent, they spread out and become surrounded by solvent molecules. Continue reading

Bi-objective optimization of a waveguide


Waveguides are structures that guide electromagnetic waves, sound waves or other kinds of wave. Their function is to propagate a signal while minimizing energy loss by restricting its expansion to one dimension or two. A common application is signal transmission between components of a system such as a radio, radar, or other electronic or electro-optical device. This case involved bi-objective optimization of a waveguide for correct power split with minimal reflection loss. Continue reading

Design exploration vs. design optimization

Automating the search for solutions to engineering problems can take either of two broad approaches: design exploration or design optimization. Practitioners making technology choices need to understand which tools do one, which do the other, and which approach best fits their needs. A global roster of commercially available design exploration and optimization software appears at the end of this post. Continue reading