Ranking the stars: a refined Pareto approach to computational materials design

Kurt Lejaeghere1, Stefaan Cottenier, Veronique Van Speybroeck

  • 1Center for Molecular Modeling, Ghent University, Technologiepark 903, BE-9052 Zwijnaarde, Belgium.

Physical Review Letters
|September 3, 2013
PubMed

Related Concept Videos

Methods of Medium Optimization01:28

Methods of Medium Optimization

Optimizing growth media enhances microbial proliferation and maximizes product yield. Statistical experimental design methodologies provide structured and reproducible approaches, offering progressively higher levels of robustness and efficiency.The One-Factor-at-a-Time (OFAT) MethodThe One-Factor-at-a-Time (OFAT) method involves adjusting a single variable while keeping all others constant. However, it cannot detect interactions between variables, often leading to suboptimal outcomes when...
Predicting Molecular Geometry02:27

Predicting Molecular Geometry

VSEPR Theory for Determination of Electron Pair Geometries
Classification and Mechanical Properties of Synthetic Polymers01:28

Classification and Mechanical Properties of Synthetic Polymers

Synthetic polymers are classified as elastomers, fibers, or plastics based on their crystallinity. Crystallinity, the degree of long-range order in the solid state, influences the mechanical properties (stretching or contracting) of elastomers. Elastomers are flexible polymers that can expand or contract easily upon the application of an external force. They have numerous crosslinks that pull them back into their original shape when stress is removed. Silicones, for instance, are highly elastic...
Pareto Chart00:52

Pareto Chart

A Pareto chart is a bar graph or a combination of both line and bar graphs. The bar lengths represent the individual values or the frequency, while the lines represent the cumulative total values. In this chart, the longest bars are arranged on the left and the shortest bars on the right, which makes it easier to read and interpret the data. It can also be called a Pareto diagram or Pareto analysis.
The Pareto chart is named after the Italian economist Vilfredo Pareto, who described the Pareto...
Yield Criteria for Ductile Materials under Plane Stress01:25

Yield Criteria for Ductile Materials under Plane Stress

In designing structural elements and machine parts using ductile materials, it is crucial to ensure that these components withstand applied stresses without yielding. Yielding is initially determined through a tensile test, which evaluates the material's response to uniaxial stress. However, tensile stress is insufficient when components face biaxial or plane stress conditions This condition requires advanced criteria to predict failure.
The Maximum Shearing Stress Criterion, also known as the...
Polymer Classification: Stereospecificity01:26

Polymer Classification: Stereospecificity

Polymerization generates chiral centers along the entire backbone of a polymer chain. Accordingly, the stereochemistry of the substituent group has a significant effect on polymer properties. Polymers formed from monosubstituted alkene monomers feature chiral carbons at every alternate position in the polymer backbone. Relative to the predominant orientation of substituents at the adjacent chiral carbons, the polymer can exist in three different configurations: isotactic, syndiotactic, and...