This paper presents an adjoint method for the calculation of remote sensitivities in supersonic flow. The goal is to develop a set of discrete adjoint equations and their corresponding boundary conditions in order to quantify the influence of geometry modifications on the pressure distribution at an arbitrary location within the domain of interest. First, this paper presents the complete formul...

The continuous casting process of metals and alloys is nowadays frequently utilized in metallurgical industry, and more general in material engineering. Typically, the liquid material flows into the mould (crystallizer) having the walls cooled by flowing water. The solidifying ingot is pulled out by the withdrawal rolls. Below the mould the side surface of the ingot is very intensively cooled b...

The gradient geometry-optimization procedure is reformulated in terms of redundant internal coordinates. By replacing the matrix inverse with the generalized inverse, the usual NewtonRaphson-type algorithms can be formulated in exactly the same way for redundant and nonredundant coordinates. Optimization in redundant coordinates is particularly useful for bridged polycyclic compounds and cage s...

Fragment-based screens test multiple low-molecular weight molecules for binding to a target. Fragments often bind with low affinities but typically have better ligand efficiencies (DeltaG(bind)/heavy atom count) than traditional screening hits. This efficiency, combined with accompanying atomic-resolution structures, has made fragments popular starting points for drug discovery programs. Fragme...

One alternative energy source is thermoelectric which able to convert waste heat into electricity. However, research on thermoelectrics still needs a lot of development, especially module design. Therefore, optimization based the design was carried out using computer simulation. parameters that can be used for analysis maximum output power thought increased through cross-sectional area, length,...

The Fisher information matrix plays a very important role in both active learning and information geometry. In a special case of active learning (nonlinear regression with Gaussian noise), the inverse of the Fisher information matrix – the dispersion matrix of parameters – induces a variety of criteria for optimal experiment design. In information geometry, the Fisher information matrix defines...

Origami structures are mechanical metamaterials with properties that arise almost exclusively from the geometry of the constituent folds and the constraint of piecewise isometric deformations. Here we characterize the geometry and planar and nonplanar effective elastic response of a simple periodically folded Miura-ori structure, which is composed of identical unit cells of mountain and valley ...

  This paper demonstrates a preliminary investigation of geometry, function and its relation to DFX principles, namely DFM (Design for Manufacturing). This is the starting point for research on the development of an expert system that assesses design goals along DFX principles in a feature-based CAD environment. There is a need for a deeper level of understanding of the relationship between geo...