Reaction System Composition Matching for Raw Material Substitution
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Solution Overview
Problem
Existing methods fail to efficiently optimize complex chemical reaction systems, particularly those involving polymers, by accurately substituting raw materials while maintaining product properties, due to inaccuracies in property predictions and neglecting polydisperse characteristics.
Innovation Solution
A computer-implemented method that computes descriptor-based similarity between a reference and test reaction system, using kinetic rules and descriptors to adapt the test system, ensuring similar chemical transformations and properties, allowing for the substitution of raw materials without compromising product quality.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Adaptability or versatility
If existing optimization methods are used to substitute raw materials in chemical reaction systems, then the dependency on petrochemical raw materials can be reduced, but the accuracy of property predictions and the ability to maintain product properties deteriorates
Solution Approach 1:
The patent creates a virtual copy of the reference reaction system (test reaction system) and systematically modifies it by substituting raw materials. This virtual copying allows extensive experimentation and optimization without physical constraints, enabling accurate prediction of property changes through computational methods before actual synthesis.
Solution Approach 2:
The patent performs preliminary computational optimization to determine the optimal starting composition before actual chemical synthesis. By pre-calculating the effects of raw material substitutions on product properties, the method avoids trial-and-error experimentation and ensures accurate property predictions are achieved in advance.
2Adaptability or versatility
If existing methods optimize reaction systems, then raw material substitution is enabled, but the polydisperse characteristics of polymers are neglected leading to inaccurate results
Solution Approach 1:
The patent applies local quality by considering different aspects of polydispersity (molecular weight distribution, branching, crosslinking) separately and optimizing each aspect independently. The method evaluates how raw material substitution affects specific local characteristics of the polymer structure rather than treating the entire polymer population uniformly.
Solution Approach 2:
The patent segments the polymer system into distinct functional components (monomers, oligomers, polymers with different molecular weights) and analyzes each segment's contribution to overall properties. This segmentation allows accurate modeling of polydisperse characteristics and prediction of how raw material changes affect different parts of the molecular weight distribution.
3Productivity
If computational optimization is performed to design starting compositions, then the number of experimental iterations can be reduced, but the complexity of the computational method increases
Solution Approach 1:
The patent develops a universal computational framework that can handle multiple types of reaction systems (polymerization, condensation, addition) and multiple property predictions (molecular weight, viscosity, crystallinity) within a single integrated platform. This multi-functionality reduces the need for separate specialized tools and simplifies the overall computational approach.
Solution Approach 2:
The patent implements feedback mechanisms where computational predictions of product properties are continuously compared with experimental data (when available) and used to refine the optimization algorithm. This feedback loop improves the accuracy of predictions and reduces the number of experimental iterations needed by learning from previous results.
Data Source
AI summary
A computer-implemented method which comprises the automated and rational (computer aided) modification of chemical recipes, in particular the design of the concrete starting composition of a reaction system, for example an oligomeric or polymeric polyol system, using an optimization procedure aiming at maximizing the similarity to an original target/reference system is provided. Furthermore, a data processing apparatus comprising means for carrying out the method, a computer program product comprising instructions which, when the program is executed by a computer, cause the computer to carry out the method and a computer-readable storage medium comprising instructions which, when executed by a computer, cause the computer to carry out the method is provided.