Polymer Phase Stability Prediction via Data-Driven Modeling

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Solution Overview

Problem

Current methods for determining phase stability of polymer materials are time-consuming and costly, especially for newly formulated polymer blends, as they require experimental testing under defined conditions, which is not feasible for industrial production.

Innovation Solution

A computer-implemented method that uses a digital representation of the polymer material, historical data, and a data-driven model to determine phase stability parameters, reducing the need for extensive experimentation and providing a phase stability parameter through a communication interface.

Engineering Contradictions & Design Principles

VSEngineering Contradiction Analysis

1Measurement precision

If experimental testing is used to determine phase stability of polymer blends, then measurement precision is improved, but loss of time and cost increase significantly

Engineering Contradiction:
Improvephase stability assessment accuracyVSAvoidtesting duration
Core Design Contradiction:
Measurement precisionVSLoss of time

Solution Approach 1:

The patent uses machine learning models to create a virtual copy of the experimental testing process. The model is trained on historical experimental data and then used to predict phase stability of new polymer blends without physical experimentation. This copying approach maintains measurement precision while eliminating time-consuming and costly physical tests.

Inventive Principle:
Principle #26Copying

Solution Approach 2:

The patent performs preliminary action by training the machine learning model on historical experimental data in advance. Once trained, the model can quickly predict phase stability for new formulations without requiring new experimental tests. This preliminary training phase enables rapid assessment while maintaining accuracy based on proven experimental relationships.

Inventive Principle:
Principle #10Preliminary action

2Measurement precision

If experimental testing is used to determine phase stability of polymer blends, then measurement precision is improved, but cost increases significantly

Engineering Contradiction:
Improvephase stability assessment accuracyVSAvoidtesting cost
Core Design Contradiction:
Measurement precisionVSLoss of energy

Solution Approach 1:

The patent replaces expensive physical experimentation with a computational copy - a machine learning model that replicates the predictive capability of experimental testing. The model processes molecular structure data and predicts phase stability parameters at a fraction of the cost of physical testing, while maintaining accuracy through training on validated experimental data.

Inventive Principle:
Principle #26Copying

Solution Approach 2:

The patent substitutes the mechanical and material-based experimental testing system with an information-processing system. Instead of physically preparing and testing polymer blends, the system uses computational algorithms to predict phase stability from molecular structure data, replacing costly physical experimentation with efficient computational analysis.

Inventive Principle:
Principle #28Mechanics substitution (Replace mechanical system)

3Reliability

If phase stability is determined for each newly formulated polymer blend, then reliability is improved, but productivity decreases

Engineering Contradiction:
Improvephase stability prediction reliabilityVSAvoidformulation validation speed
Core Design Contradiction:
ReliabilityVSProductivity

Solution Approach 1:

The patent uses a trained machine learning model as a virtual copy that can rapidly predict phase stability for any new polymer blend formulation. This computational copy maintains the reliability of expert assessment while enabling high-speed processing of multiple formulations, thus improving productivity without sacrificing reliability.

Inventive Principle:
Principle #26Copying

Solution Approach 2:

The patent changes the assessment parameters from physical experimentation to computational prediction based on molecular structure descriptors. This parameter change enables rapid evaluation of phase stability by processing structural data through the trained model, maintaining reliability through the model's ability to capture essential stability relationships while dramatically improving formulation validation speed.

Inventive Principle:
Principle #35Parameter changes

Data Source

PatentUS20240055080A1Phase stability of polymer material
Publication Date: 2024.02.15 BASF AUX CHEM
  • US20240055080A1 patent drawing
  • US20240055080A1 patent drawing
  • US20240055080A1 patent drawing

AI summary

A computer implemented method of predicting a phase stability parameter for a polymer material comprising the steps of providing to a computer processor via a communication interface a digital representation of the polymer material; providing to the processor via the communication interface a data driven model parametrized on a digital representation of historical polymer material, and historical phase stability parameters; determining with the computer processor a phase stability parameter for the polymer material based on the provided data driven model, and the digital representation of the polymer material; providing via the communication interface the determined phase stability parameter.