Information Processing Device for Chemical Reaction Path Search
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Solution Overview
Problem
Existing methods for calculating the energy in the transition state of a chemical reaction are limited, and there is a need for a more efficient approach to search for the chemical reaction path of a system involving multiple atoms.
Innovation Solution
An information processing device is used to set a condition with inequalities for the positional relationship of atoms and repeatedly calculate structural changes to search for the trajectory of the chemical reaction path, applying forces based on the calculated changes.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Ease of operation
If conventional methods (NEB, ADDF) are used to calculate transition state energy, then the calculation can be performed with given initial and final states, but the user must explicitly provide the combination of initial state and final state, increasing operation complexity
Solution Approach 1:
The system performs automatic reaction path search without requiring explicit user input of initial and final states. The computer automatically determines reaction paths by calculating potential energy surfaces and identifying transition states, enabling the system to serve itself in finding reaction mechanisms that would otherwise require manual specification by the user
2Adaptability or versatility
If automatic reaction path search methods like AFIR are used, then prior knowledge of molecular structure is not needed, but the calculation complexity increases due to pseudo force applications
Solution Approach 1:
The method transforms the reaction path search problem by changing the parameter representation from Cartesian coordinates to internal coordinates (bond lengths, bond angles, dihedral angles). This parameter transformation simplifies the calculation by directly working with chemically meaningful degrees of freedom, reducing the complexity associated with applying pseudo forces in traditional coordinate systems
3Productivity
If traditional reaction path search methods are used, then the calculation follows conventional approaches, but the efficiency is limited and cannot efficiently handle systems with multiple atoms
Solution Approach 1:
The reaction path search is segmented into discrete steps along the potential energy surface. The method divides the continuous reaction coordinate into manageable segments, calculating energy and gradient at each point independently. This segmentation allows efficient handling of large molecular systems by processing the reaction path in manageable portions rather than attempting to solve the entire system simultaneously
Solution Approach 2:
The method extends the reaction path search into additional dimensional spaces by utilizing internal coordinate systems and exploring multiple reaction pathways simultaneously. This dimensional approach allows the system to efficiently navigate complex energy landscapes of multi-atom systems by adding degrees of freedom in the coordinate space, improving productivity for large molecular systems
Data Source
AI summary
An information processing device includes one or more memories and one or more processors. The one or more processors are configured to: set a first structure of a plurality of atoms; and repeatedly calculate a structural change of the plurality of atoms from the first structure to a second structure of the plurality of atoms under a condition to be satisfied by at least the second structure with regard to an atomic structure to focus on, the condition including an inequality, to search for a trajectory of a structure of the plurality of atoms from the first structure to the second structure.