DOI: 10.17877/tudodata-2025-mbhvtuuh
title: Replication Data for: A Mechanistic Process Model for Suspension Melt Crystallization

description: &lt;h2&gt;PROJECT DESCRIPTION:&lt;/h2&gt;
&lt;p&gt;
The increasing global demand for freshwater, coupled with the challenges of climate change and declining groundwater resources, underscores the importance of effective water treatment methods. 
Suspension melt crystallization, also known as freeze concentration, is a promising technique due to its ability to produce high-purity water from aqueous solutions while maintaining lower energy requirements than traditional evaporation processes. 
This work focuses on developing a mechanistic model that incorporates hydrodynamics and energy balances to elucidate crystallization phenomena, such as nucleation and crystal growth rates. 
The model is validated against experimental data derived from sodium chloride and magnesium sulfate water systems. 
With the model, key nucleation and growth kinetics parameters can be successfully predicted to simulate and optimize temperature trajectories and particle size distributions.
&lt;/p&gt;

&lt;p&gt;
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.
&lt;/p&gt;

&lt;h3&gt;Model Structure&lt;/h3&gt;
&lt;ul&gt;
 &lt;li&gt;&lt;strong&gt;Mechanistic_Model model&lt;/strong&gt;: Contains all equations and the defined parameters and variables.&lt;/li&gt;
 &lt;li&gt;&lt;strong&gt;Parameter_set model&lt;/strong&gt;: References the Mechanistic_model to set global parameters. Used as the foundation for all process simulations and optimizations.&lt;/li&gt;
&lt;/ul&gt;

&lt;h3&gt;Process Definitions&lt;/h3&gt;
&lt;p&gt;
For each experimental operating point (&lt;code&gt;Impuritiy_scraper rotational rate_volume flow rate_cooling rate&lt;/code&gt;, example: &lt;code&gt;NaCl_210_8_1&lt;/code&gt;), a dedicated &lt;strong&gt;process file&lt;/strong&gt; (example: &lt;code&gt;NaCl_210_8_1&lt;/code&gt;) is provided. These include:
&lt;/p&gt;
&lt;ul&gt;
 &lt;li&gt;Input specifications (e.g. feed concentrations, flow rates, temperature)&lt;/li&gt;
 &lt;li&gt;Experimental results used for comparison and fitting&lt;/li&gt;
 &lt;li&gt;For &lt;code&gt;NaCl_210_8_3&lt;/code&gt; additional implementation of the task for conti simulation&lt;/li&gt;
&lt;/ul&gt;

&lt;h3&gt;Optimization Files&lt;/h3&gt;
&lt;p&gt;
Several optimization scripts are included to fit model parameters based on specific operating conditions (Name: &lt;code&gt;fit_parameter_impurity_scraper rotational rate_volume flow rate_cooling rate&lt;/code&gt;, example: &lt;code&gt;fit_fhet_NaCl_210_8_1&lt;/code&gt;):
&lt;/p&gt;

&lt;ul&gt;
 &lt;li&gt;&lt;strong&gt;NaCl-tagged operating points&lt;/strong&gt;:
 &lt;ul&gt;
 &lt;li&gt;&lt;code&gt;fhet&lt;/code&gt; fitting for all NaCl cases&lt;/li&gt;
 &lt;li&gt;&lt;code&gt;ksec&lt;/code&gt; fitting for all NaCl cases&lt;/li&gt;
 &lt;li&gt;&lt;code&gt;ksec&lt;/code&gt; and &lt;code&gt;glim&lt;/code&gt; joint optimization, limited to the special case: &lt;code&gt;NaCl_210_8_3&lt;/code&gt;&lt;/li&gt;
 &lt;/ul&gt;

&lt;p&gt;
All model, process, and optimization components are included as plain-text &lt;code&gt;.txt&lt;/code&gt; files for transparency, reproducibility, and ease of reuse.
&lt;/p&gt;