Difference between revisions of "Aqueous Electrolytes Property Package"

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== Features ==
 
== Features ==
  
* Supports calculation of chemical equilibria in the aqueous and gaseous phase
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* Supports calculation of chemical equilibria in aqueous and gaseous phase
* Automatically calculates acid/base/salt dissociation and other reactions
+
* Automatically solves acid/base/salt dissociation and other reactions
 
* Supports solid precipitates
 
* Supports solid precipitates
 
* Calculates pH, Osmotic Coefficient and Ionic Strength
 
* Calculates pH, Osmotic Coefficient and Ionic Strength

Revision as of 14:07, 24 August 2020

This is an Aqueous Electrolytes Property Package for DWSIM based on Reaktoro (https://reaktoro.org).

Reaktoro is a computational framework developed in C++ and Python that implements numerical methods for modeling chemically reactive processes governed by either chemical equilibrium, chemical kinetics, or a combination of both.

ReaktoroOverview.png

Features

  • Supports calculation of chemical equilibria in aqueous and gaseous phase
  • Automatically solves acid/base/salt dissociation and other reactions
  • Supports solid precipitates
  • Calculates pH, Osmotic Coefficient and Ionic Strength

Supported Compounds (ChemSep and Electrolyte Databases)

  • Ammonia
  • Ammonium (ion)
  • Argon
  • Bicarbonate (ion)
  • Bisulfide (ion)
  • Bromine (ion)
  • Carbon dioxide
  • Carbon monoxide
  • Carbonate (ion)
  • Cesium (ion)
  • Cesium Bromide
  • Cesium Chloride
  • Cesium Iodide
  • Chloride (ion)
  • Ethylene
  • Helium
  • Hydrogen
  • Hydrogen chloride
  • Hydrogen sulfide
  • Hydron
  • Hydroxide
  • Iodine Ion
  • Lithium (ion)
  • Lithium Chloride
  • Magnesium Sulfate
  • Methane
  • Nitrate (ion)
  • Nitric acid
  • Nitrogen
  • Oxygen
  • Perchlorate (ion)
  • Potassium Bromide
  • Potassium Chloride
  • Potassium Iodide
  • Potassium Ion
  • Sodium (ion)
  • Sodium Bromide
  • Sodium Chloride
  • Sodium Hydroxide
  • Sodium Iodide
  • Sulfate (ion)
  • Sulfide (ion)
  • Sulfur dioxide
  • Sulfuric acid
  • Water
  • Xenon

Download

This Property Package requires DWSIM v6.1 Update 4 or newer to run.

64-bit Windows is the only supported OS at the moment.

Download Link: https://gum.co/NIEQQ

Installation Instructions

This Property Package uses a Python environment containing Reaktoro to do the chemical equilibrium calculations.

To get the whole package up and running, download both files (Reaktoro Property Package ZIP file and Reaktoro Python Environment 7z file) and unpack them on the ppacks directory inside DWSIM installation folder, so the files get organized as in the following screenshot:


Reaktoro.png

If everything is correctly set, you should see a new Property Package available on the list with the name Reaktoro (Aqueous Electrolytes):

ReaktoroPP.png

Source Code

Support and Bug Reporting