Graphical Model Generation for Reacting Species Simulation

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Solution Overview

Problem

Current reaction simulators require specific data file formats and syntax for inputting reaction thermodynamics, kinetics, and transport properties, limiting user flexibility and efficiency in modeling reacting species systems.

Innovation Solution

A system and method for generating models of reacting species that allows users to input reaction formulas graphically, automatically determining reaction rate expressions, pruning reactions based on user-defined criteria, and calculating thermodynamic and transport properties, with outputs displayed in a graphical interface for material and energy balances.

Engineering Contradictions & Design Principles

VSEngineering Contradiction Analysis

1Adaptability or versatility

If reaction simulators use specific data file formats and syntax for inputting reaction thermodynamics, kinetics, and transport properties, then the simulation can be performed, but user flexibility and efficiency in modeling reacting species systems is limited

Engineering Contradiction:

Improveuser flexibilityVSAvoiddata file format complexity

Core Design Contradiction:

Adaptability or versatilityVSDevice complexity

Solution Approach 1:

The patent replaces the mechanical system of data file parsing and syntax interpretation with an automated computational system that directly processes reaction formulas. The system automatically generates reaction rate expressions, thermodynamic properties, and transport properties through algorithmic computation rather than requiring users to manually format data according to specific syntax rules.

Inventive Principle:

Principle #28Mechanics substitution (Replace mechanical system)

Solution Approach 2:

The system performs self-service by automatically determining reaction rate expressions, calculating thermodynamic properties, and generating transport properties from the input reaction formulas without requiring user intervention for data formatting. The automated generation of these properties eliminates the need for users to manually create and format complex data files.

Inventive Principle:

Principle #25Self-service

2Productivity

If users manually input reaction formulas and properties through data files, then the simulation model can be created, but the time and effort required for data file management increases

Engineering Contradiction:

Improvemodeling efficiencyVSAvoiddata file management time

Core Design Contradiction:

ProductivityVSLoss of time

Solution Approach 1:

The system performs preliminary actions by automatically generating reaction rate expressions, thermodynamic properties, and transport properties before the simulation actually runs. These properties are pre-calculated from the input reaction formulas, eliminating the need for users to spend time manually preparing and formatting data files during the modeling process.

Inventive Principle:

Principle #10Preliminary action

Solution Approach 2:

The patent replaces the manual mechanical process of data file creation and management with an automated computational system that directly processes reaction formulas and generates all necessary simulation parameters through algorithmic computation, significantly reducing the time required for model setup.

Inventive Principle:

Principle #28Mechanics substitution (Replace mechanical system)

3Ease of operation

If the system automatically determines reaction rate expressions and properties, then user flexibility is improved, but the computational complexity of the system increases

Engineering Contradiction:

Improveease of model creationVSAvoidsystem computational complexity

Core Design Contradiction:

Ease of operationVSDevice complexity

Solution Approach 1:

The patent replaces the complex mechanical process of manual property determination with an automated computational system that uses algorithms to directly calculate reaction rate expressions, thermodynamic properties, and transport properties from input reaction formulas, simplifying the user interface while managing computational complexity through systematic computation.

Inventive Principle:

Principle #28Mechanics substitution (Replace mechanical system)

Solution Approach 2:

The system performs self-service by automatically determining all necessary reaction properties and parameters without user intervention. The computational complexity is managed internally through automated algorithms that calculate reaction rate expressions, thermodynamic properties, and transport properties directly from the input reaction formulas.

Inventive Principle:

Principle #25Self-service

Data Source

PatentUS8219373B2System and method for graphically creating models for simulating systems of reacting species

Publication Date: 2012.07.10 COMSOL

AI summary

A system and method for generating a model for simulating systems of reacting species comprising receiving a plurality of reaction formulas, determining a reaction rate expression for each of the received reaction formulas, and generating a model for simulating systems of reacting species using the received reaction formulas and the determined reaction rate expressions. The invention further relates to pruning the reaction list to deactivate one or more reactions in the reaction list based on one or more criteria, such as threshold criteria. A graphical user interface may also be used in connection with the present invention in various ways. An output based on the generated model may be displayed, wherein the output displays the composition and temperature dependence of the system of reacting species. Material and energy balances may also be generated for the reacting species as input to a solver of partial differential equations.