Generating chemistry model files

What is a chemistry model file?

The chemistry model file contains the chemical components and the associated thermodynamic parameters that the user has selected for their system. The OLI Software database contains several thousand species and several hundred thousand parameters. The user will be interested in only a portion of these, and so a subset of this database to run the calculation. This "subset" is called the Chemistry Model. As the user chooses, for example NaCl, acetone and hexane as inflows, the software retrieves the relevant species and parameters and places them into this file. It has the extension of .dbs or .pkg. The file is updated each time a new component is added or if one is removed. The chemistry model file essentially encapsulates all of the chemistry data based on the chosen thermodynamic framework, inflows and other settings.

Generating a chemistry model file

In order to run any of the OLI calculations right now the user needs to first obtain a chemistry model file. Currently, the chemistry model files can be generated using one of the following methods:

API Suite	Chemistry Generation Method	File Extension
OLI Engine API	ChemBuilder API OLI Studio Export OLI Chemistry Wizard	.dbs
OLI Corrosion API	ChemBuilder API OLI Studio Export OLI Chemistry Wizard	.dbs
OLI Process API	OLI Flowsheet:ESP Export Direct Upload from OLI Flowsheet:ESP	.pkg
OLI ScaleChem API	ChemBuilder API OLI ScaleChem Export OLI Chemistry Wizard	.dbs or .pkg

Note: The OLI ScaleChem API calculation may require multiple .dbs files. In these instances, the files should be compressed into a single .zip archive, renamed with a .pkg extension, and uploaded to the ScaleChem chemistry upload endpoint.