Resin Reaction Percentage Prediction From Monomer Indicators
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Solution Overview
Problem
Existing methods for predicting the reaction percentage of molecules forming a resin are inefficient and costly, requiring extensive experimental trials and fitting with the Arrhenius equation, which does not address the prediction of resin formation reactions.
Innovation Solution
A prediction system and device that utilizes a database associating activation energy and frequency factor indicators with monomer information to predict the reaction percentage through a prediction unit, incorporating molecular property and reaction path databases to analyze reactive group interactions.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If experimental studies are conducted to evaluate reaction percentage for each composition change, then prediction accuracy is improved, but the number of experiments and cost increase
Solution Approach 1:
The patent creates a computational model that copies the physical chemical reaction system, allowing virtual experiments to replace physical experiments. The model uses molecular structure data and reaction conditions to predict reaction percentages without requiring actual laboratory experiments, thus maintaining prediction accuracy while eliminating the need for repeated experimental trials
Solution Approach 2:
The patent replaces the mechanical experimental system with a computational information processing system. Instead of physically mixing chemicals and measuring reactions in the lab, the system uses computer algorithms to calculate reaction percentages based on molecular structures and reaction parameters, substituting physical experimentation with digital computation
2Manufacturing precision
If trial and error method with Arrhenius equation is used to search for optimal composition, then optimization is achieved, but time and material cost increase
Solution Approach 1:
The patent performs preliminary computational analysis of molecular structures and reaction parameters before actual resin manufacturing. By pre-calculating reaction percentages and evaluating multiple compositions virtually, the system identifies promising candidates in advance, eliminating the need for time-consuming trial and error experiments during the optimization process
Solution Approach 2:
The patent systematically varies molecular structure parameters and reaction conditions in the computational model to evaluate their impact on reaction percentages. This allows comprehensive optimization of composition by exploring parameter space virtually, achieving accurate optimization without repeated physical trials
3Loss of information
If molecular dynamics calculation is performed to calculate reaction rate constant, then reaction mechanism understanding is improved, but computational complexity and time increase
Solution Approach 1:
The patent extracts only the essential information needed for predicting reaction percentages from complex molecular dynamics calculations. Rather than performing full molecular dynamics simulations, the system uses pre-calculated or literature values for activation energies and frequency factors, extracting only the critical parameters needed for the prediction model while avoiding unnecessary computational complexity
Data Source
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AI summary
Provided is a prediction system capable of predicting the reaction percentage of molecules that form a resin. To solve this problem, a prediction system (100) comprises: a prediction device (20) which predicts a reaction percentage of reactive groups in a reaction between the reactive groups, the reactive groups included in monomers being molecules that form a resin. The prediction device (20) includes: a DB (222) in which a first indicator of each of the monomers related to the activation energy defined by the Arrhenius equation, a second indicator of each of the monomers related to the frequency factor defined by the Arrhenius equation, and the reaction percentage are associated with one another; and a prediction unit (214) which predicts the reaction percentage from the first indicators and the second indicators of the monomers determined based on molecule information on the monomers, and from the DB (222).