Physiocochemical process modelling system

A physicochemical process modelling process carried out by a data processor, a user input interface, an output interface, a memory, and a data storage device, wherein,

• the storage device stores a library of initial models each having code for modelling a physicochemical process, said initial model library having a hierarchical structure with initial models at leaf nodes of the structure and physicochemical selection criteria at upper levels of the structure,
• in the processor:
• a model editor prompts user input of chemical species component data, a process description, and experimental data, the process description being in a natural language,
• a validation function parses the inputs, performs semantic, contextual, consistency, and tolerance checks, and automatically builds equations according to rules associated with the process description,
• a simulator function executes and integrates the equations built by the validation function,
• a fitting function operates exclusively with data of the edited and validated model to fit physical and/or chemical rate constants to achieve a best fit with the experimental data, and
• an optimisation function iteratively executes the fitted model with different process condition inputs until an output parameter is optimised;
• and
• the output interface outputs a simulation of a modelled physicochemical process to a user.

A physicochemical process modelling system comprising a data processor, a user input interface, an output interface, a memory, and a data storage device, wherein,

• the storage device stores a library of initial models each having code for modelling a physicochemical process;
• the processor is programmed with:
• a model editor having an input interface for prompting user input of chemical species component data, a process description, and experimental data, the process description being in a natural language,
• a validation function for parsing the inputs, for performing semantic, contextual, consistency, and tolerance checks, and for automatically building equations according to rules associated with the process description,
• a simulator function for executing and integrating the equations built by the validation function,
• a fitting function for operating exclusively with data of the edited and validated model to fit physical and/or chemical rate constants to achieve a best fit with the experimental data, and
• an optimisation function for iteratively executing the fitted model with different process condition inputs until an output parameter is optimised;
• wherein the validation function builds equations describing the physicochemical process by:
• parsing the inputted components and building a database of valid component names and properties;
• parsing phase data of the process description and building a database of valid phase names and states;
• parsing flow statements of the process description and building a database of valid flow names and states, and
• automatically assigning a differential equation to each component or temperature involved in the process description and adding a corresponding source or sink term to the equation;
• and
• the output interface outputs a simulation of a modelled physicochemical process to a user.

A physicochemical process modelling system comprising a data processor, a user input interface, an output interface, a memory, and a data storage device, wherein,

• the storage device stores a library of initial models each having code for modelling a physicochemical process;
• the processor is programmed with:
• a model editor having an input interface for prompting user input of chemical species component data, a process description, and experimental data, the process description being in a natural language,
• a validation function for parsing the inputs, for performing semantic, contextual, consistency, and tolerance checks, and for automatically building equations according to rules associated with the process description,
• a simulator function for executing and integrating the equations built by the validation function,
• a fitting function for operating exclusively with data of the edited and validated model to fit physical and/or chemical rate constants to achieve a best fit with the experimental data, and
• an optimisation function for iteratively executing the fitted model with different process condition inputs until an output parameter is optimised;
• the simulator function integrates the equations of a validated model by ensuring that there is mass and energy conservation in the model and that rates are consistent;
• and wherein the simulator calculates all source terms and sink terms of each equation at each of a plurality of time steps;
• and
• the output interface outputs a simulation of a modelled physicochemical process to a user.

A computer program product comprising software code for executing on a digital computer, said software code being programmed to carry out a physicochemical process modelling process using a data processor, a user input interface, an output interface, a memory, and a data storage device, wherein,

• the storage device stores a library of initial models each having code for modelling a physicochemical process, said initial model library having a hierarchical structure with initial models at leaf nodes of the structure and physicochemical selection criteria at upper levels of the structure,
• in the processor:
• a model editor prompts user input of chemical species component data, a process description, and experimental data, the process description being in a natural language,
• a validation function parses the inputs, performs semantic, contextual, consistency, and tolerance checks, and automatically builds equations according to rules associated with the process description,
• a simulator function executes and integrates the equations built by the validation function,
• a fitting function operates exclusively with data of the edited and validated model to fit physical and/or chemical rate constants to achieve a best fit with the experimental data, and
• an optimisation function iteratively executes the fitted model with different process condition inputs until an output parameter is optimised;
• and
• the output interface outputs a simulation of a modelled physicochemical process to a user.