3D Catalyst Model Site Selection for Faster Adsorption Simulation
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Solution Overview
Problem
Conventional methods struggle to efficiently analyze the characteristics of catalysts due to exponentially increasing processing times and difficulties in preparing test catalysts under various conditions related to atom arrangement and adsorbent positions, leading to inaccurate simulations.
Innovation Solution
An information processing method that involves creating a three-dimensional model of a catalyst, selecting specific spaces with repetitive atomic patterns, identifying atoms for replacement, and determining adsorption positions to reduce processing time and avoid duplication, thereby facilitating accurate catalyst analysis.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If comprehensive combinations of atom arrangement patterns and adsorption positions are set for simulation, then analysis accuracy of catalyst characteristics is improved, but processing time increases exponentially
Solution Approach 1:
The catalyst surface is divided into multiple regions, and atom arrangements are segmented into different patterns (e.g., top view patterns and side view patterns). This segmentation allows the simulation to focus on representative regions rather than exhaustively analyzing the entire surface, reducing the number of combinations needed while maintaining analysis accuracy.
Solution Approach 2:
Instead of comprehensively setting all possible combinations of atom arrangements and adsorption positions, the invention selectively sets only necessary combinations based on the segmented regions and patterns. This partial action approach avoids the exponential increase in processing time while capturing the essential catalyst characteristics.
2Measurement precision
If various conditions of atom arrangement and adsorbent position are tested, then catalyst characteristic analysis is improved, but difficulty in preparing test catalysts increases
Solution Approach 1:
The invention uses computational models to create virtual copies of catalyst structures with different atom arrangements and adsorbent positions. Instead of physically preparing multiple test catalysts under various conditions, the simulation generates and analyzes multiple virtual configurations, eliminating the manual preparation work while maintaining comprehensive analysis capability.
3Measurement precision
If comprehensive simulation combinations are performed, then catalyst analysis accuracy is improved, but simulation results may become artificial due to duplication
Solution Approach 1:
By segmenting the catalyst surface into distinct regions and identifying unique atom arrangement patterns, the invention ensures that each simulation combination represents a genuinely different physical configuration. This prevents artificial duplication by focusing simulations on structurally distinct regions rather than redundant configurations.
Solution Approach 2:
The invention analyzes local atomic environments and adsorption sites with high detail, ensuring that each simulation combination captures unique local characteristics. This local quality approach guarantees that simulation results reflect authentic physical differences rather than artificial repetitions of the same configuration.
Data Source
AI summary
A computer-readable recording medium stores therein an information processing program for causing a computer to execute a process comprising: obtaining a three-dimensional model representing an arrangement of a plurality of atoms that form a catalyst containing an atom of a first metal; when the obtained three-dimensional model is a repetition of spaces in which a certain pattern of atomic arrangement appears in a first direction, selecting from the obtained three-dimensional model, any of the spaces in which the certain pattern of atomic arrangement appears; identifying one or more atoms at least partially included in the selected any of the spaces; and determining, from among the identified one or more atoms of the obtained three-dimensional model, a first atom to be replaced with a second atom of a second metal different from the first metal, or an adsorption position of an adsorbate.