Polymer Identity Evaluation Using PohoFactor Indices

Solution Overview

Problem

Current methods for evaluating polymer identity require time-consuming and expensive real-world experimentation to measure characteristics, making it difficult to determine the identity of polymers, especially when the number of polymers to be determined is large.

Innovation Solution

A method using the PohoFactor(Xi) identity index is developed, which calculates correlations between the structures of monomers to quantify polymer identity without the need for real-world experimentation, by checking monomer structures, calculating individual polymer identity indices using specific equations, and evaluating correlations to determine identical polymers based on standard deviations and thresholds.

Engineering Contradictions & Design Principles

VSEngineering Contradiction Analysis

1Measurement precision

If real-world experimentation is used to measure polymer characteristics, then measurement precision is improved, but loss of time and cost increase significantly

Engineering Contradiction:

Improvepolymer identity determination accuracyVSAvoidsynthesis and measurement time

Core Design Contradiction:

Measurement precisionVSLoss of time

Solution Approach 1:

The patent creates a virtual copy of the polymer synthesis and characterization process through computational simulation. Instead of physically synthesizing polymers and measuring their characteristics, the system uses molecular dynamics simulation to generate virtual polymer samples and predict their properties, thereby eliminating the time-consuming experimental synthesis and measurement steps while maintaining identity determination accuracy

Inventive Principle:

Principle #26Copying

Solution Approach 2:

The patent replaces the mechanical/physical experimentation system with a computational simulation system. The physical synthesis apparatus, measurement instruments, and manual characterization processes are substituted with computer-based molecular dynamics simulation that calculates polymer properties from first principles, achieving the same analytical goals without physical material handling

Inventive Principle:

Principle #28Mechanics substitution (Replace mechanical system)

2Measurement precision

If real-world experimentation is used to measure polymer characteristics, then measurement precision is improved, but manufacturing cost increases significantly

Engineering Contradiction:

Improvepolymer identity determination accuracyVSAvoiddevelopment cost

Core Design Contradiction:

Measurement precisionVSEase of manufacture

Solution Approach 1:

The patent creates a virtual copy of the polymer synthesis and characterization process through computational simulation. Instead of physically synthesizing polymers and measuring their characteristics, the system uses molecular dynamics simulation to generate virtual polymer samples and predict their properties, thereby eliminating the time-consuming experimental synthesis and measurement steps while maintaining identity determination accuracy

Inventive Principle:

Principle #26Copying

Solution Approach 2:

The patent replaces the mechanical/physical experimentation system with a computational simulation system. The physical synthesis apparatus, measurement instruments, and manual characterization processes are substituted with computer-based molecular dynamics simulation that calculates polymer properties from first principles, achieving the same analytical goals without physical material handling

Inventive Principle:

Principle #28Mechanics substitution (Replace mechanical system)

3Reliability

If all target polymers are synthesized and measured to evaluate identity, then reliability of identity determination is improved, but productivity decreases due to the large number of polymers

Engineering Contradiction:

Improveidentity determination reliabilityVSAvoidevaluation throughput

Core Design Contradiction:

ReliabilityVSProductivity

Solution Approach 1:

The patent performs preliminary computational analysis on all target polymers simultaneously through automated simulation. By pre-calculating the identity indices for multiple polymers using molecular dynamics simulation before any physical experimentation, the system establishes a comprehensive baseline that enables rapid comparison and identity determination, thereby maintaining reliability while dramatically improving productivity

Inventive Principle:

Principle #10Preliminary action

Solution Approach 2:

The patent creates a virtual copy of the polymer synthesis and characterization process through computational simulation. Instead of physically synthesizing polymers and measuring their characteristics, the system uses molecular dynamics simulation to generate virtual polymer samples and predict their properties, thereby eliminating the time-consuming experimental synthesis and measurement steps while maintaining identity determination accuracy

Inventive Principle:

Principle #26Copying

Data Source

PatentUS11029305B2Method for evaluating identity of polymers and system using same

Publication Date: 2021.06.08 LG CHEM LTD

AI summary

This invention relates to a method of evaluating the identity of polymers and a system using the same, and more particularly to a novel method of evaluating the identity of polymers, wherein the identity of multiple polymers, rather than just one polymer, can be determined using only information about structures of the polymers, without the need to determine the characteristics of synthesized polymers through real-world experimentation. In order to evaluate the identity of polymers, the identity index PohoFactor(Xi) for each of target polymers is developed and used, and the identity of polymers can be accurately determined on a quantitative basis by evaluating correlations between the identity indices for all polymers, the identity of which is to be determined.