Replication Data for: A Mechanistic Process Model for Suspension Melt Crystallization

This repository contains a structured research dataset developed using a modular workflow inspired by the gPROMS Process Builder Version 2.1.1. The project includes two main models, multiple process scenarios, and several optimization routines. Model Structure Mechanistic_Model model: Contains all equations and the defined parameters and variables.

Parameter_set model: References the Mechanistic_model to set global parameters. Used as the foundation for all process simulations and optimizations. Process Definitions For each experimental operating point (Impuritiy_scraper rotational rate_volume flow rate_cooling rate, example: NaCl_210_8_1), a dedicated process file (example: NaCl_210_8_1) is provided.

These include: Input specifications (e.g. feed concentrations, flow rates, temperature) Experimental results used for comparison and fitting For NaCl_210_8_3 additional implementation of the task for conti simulation Optimization Files Several optimization scripts are included to fit model parameters based on specific operating conditions (Name: fit_parameter_impurity_scraper rotational rate_volume flow rate_cooling rate, example: fit_fhet_NaCl_210_8_1): NaCl-tagged operating points: fhet fitting for all NaCl cases ksec fitting for all NaCl cases ksec and glim joint optimization, limited to the special case: NaCl_210_8_3 All model, process, and optimization components are included as plain-text .txt files for transparency, reproducibility, and ease of reuse.