Centroid Position Calculation for Structural Models
Find Innovative SolutionsGenerate Solutions
Solution Overview
Problem
Existing methods for calculating statistics properties from structural models, such as those used in materials like batteries and electronics, do not account for calculating the centroid position of atoms, which is a crucial quantitative value for understanding material properties.
Innovation Solution
A calculation apparatus and method that acquires pre- and post-calculation structural models, cluster information, and atom position information to calculate the centroid positions of atoms in the structural model, along with displacement information, using Reverse Monte Carlo (RMC) or Molecular Dynamics (MD) simulations.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If Reverse Monte Carlo simulation is used to model structural data, then the local structure model can be estimated, but the centroid position of atoms cannot be calculated
Solution Approach 1:
The patent applies preliminary action by storing atom position information (cluster information) during the Reverse Monte Carlo simulation process before the simulation completes. This allows the centroid position to be calculated afterward by aggregating the stored position data, rather than trying to calculate it during or after the simulation when the information is no longer available.
2Measurement precision
If degenerate structural model is used to display atom distribution, then qualitative features can be visually confirmed, but quantitative statistics properties cannot be obtained
Solution Approach 1:
The patent applies segmentation by dividing atoms into clusters based on their initial position relationships in the structural model. Each cluster represents a group of atoms that maintain their relative positions, allowing the centroid position to be calculated for each cluster separately. This segmentation enables quantitative analysis while maintaining the visual representation benefits of the degenerate structural model.
Data Source
AI summary
A calculation apparatus for calculating a statistics property of a structural model comprises a pre-calculation structural model acquiring section for acquiring a pre-calculation structural model in which atoms are periodically arranged, a pre-calculation information acquiring section for acquiring pre-calculation information that specifies atoms periodically arranged in the pre-calculation structural model, a post-calculation structural model acquiring section for acquiring a post-calculation structural model calculated by using the pre-calculation structural model as source data, a post-calculation information acquiring section for acquiring cluster information obtained by clustering atoms in the post-calculation structural model based on the pre-calculation information, and atom position information that is position information of atoms in the post-calculation structural model, and a statistics property calculating section for calculating centroid positions of atoms having the same cluster information based on the cluster information and the atom position information.