ThermoC Bridge Library

Introduction

The ThermoC Bridge is a library which connects the ThermoC Software to DWSIM and expose some of its calculation methods to DWSIM as a Property Package.

ThermoC is a modular program package for calculating thermodynamic data (pVT data, caloric data, phase equilibria) of pure fluids and fluid mixtures from equations of state. The main ThermoC features are:

• Handles any reasonable equation of state - cubic, non-cubic semiempirical, or multi-parameter reference equations
• Handles any reasonable mixing rule or mixing theory - 1-fluid theory, mean-density approximation, density-dependent 1-fluid theory...
• Calculates a wide range of thermodynamic properties

Implemented Equations of State

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Name	Description
BACK	Boublík–Alder–Chen–Kreglewski
BNJS-2LJ	mod. Boublík–Nezbeda repulsion + Jacobsen–Stewart attraction: 2-center Lennard-Jones 12/6 fluid
CS	Carnahan–Starling repulsion term only
CSD	Carnahan–Starling repulsion * Dieterici attraction
CSJS-LJ	mod. Carnahan–Starling repulsion + Jacobsen–Stewart attraction: Lennard-Jones 12/6 fluid
CSRK	Carnahan–Starling repulsion + Redlich–Kwong attraction
CSvdW	Carnahan–Starling repulsion + van der Waals attraction
D1	Deiters
D1A	Deiters + chain association
EW	Erpenbeck–Wood hard-sphere reference
GEOS	Generalized cubic EOS
GERG	GERG-2008 natural gas reference
IAPWS	IAPWS water reference
IUPAC-N2	IUPAC nitrogen reference
IUPAC-O2	IUPAC oxygen reference
JS	Jacobsen–Stewart/Bender/Schmidt–Wagner reference
KN-LJ	Kolafa–Nezbeda: Lennard-Jones 12/6 fluid
LJ	Lemmon–Jacobsen reference
mBWR1-LJ	modified Benedict–Webb–Rubin: Lennard-Jones 12/6 fluid (EOS of Nicolas et al.)
mBWR2-nLJ	modified Benedict–Webb–Rubin: Lennard-Jones 12/6 fluid (EOS of Johnson et al., with an extension to handle flexible tangent-sphere chain molecules)
Mxw2RK	soft sphere repulsion + Redlich–Kwong attraction
Mxw2vdW	soft sphere repulsion + van der Waals attraction
Mxw2vdWA	soft sphere repulsion + vdW + chain association
PCSAFT	perturbed chain statistical associating fluid theory
PR, PR78	Peng–Robinson
PT1, PT2	Patel–Teja
QC-LJ	Quiñones-Cisneros: Lennard-Jones 12/6 fluid
QC1	Quiñones-Cisneros
RK	Redlich–Kwong (original T-dependence)
RKHJ	Redlich–Kwong–Heidaryan–Jarrahian
RKS	Redlich–Kwong–Soave
SL	Sanchez–Lacombe
SPHCT	simplified perturbed hard chain
sSPHCT	soft-core simplified perturbed hard chain
TBS	Trebble–Bishnoi–Salim, with generalized or optimized coefficients
vdW	van der Waals
vtPR	volume-translated Peng–Robinson
vtPR-xhc	volume-translated Peng–Robinson for hydrocarbons at high pressures and temperatures
WS	Wagner–Setzmann reference
WS-CO2	Wagner–Span carbon dioxide reference
WSsh	Span–Wagner short: non- and weakly polar fluids:
XD	Xiang–Deiters generalized corresponding states theory:
YKchvdW	Yelash–Kraska chain, quartic repulsion + vdW attraction

Original Main Programs

The original main programs can be accessed from the ThermoC Property Package Configuration Window:

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Name	Description
charact1	Brown's characteristic curves (Joule inversion, Boyle, Joule-Thomson inversion curves)
check1	consistency test for user-supplied EOS modules
checkN	consistency test for mixture modules
crit2	critical curves of binary mixtures
difflimit1	binary diffusion coefficient at zero concentration
expandN	adiabatic expansion curves
ffe1	vapour pressure curve of a pure fluid
ffe2	VLE, LLE for binary mixtures (obsolete)
ffeN	VLE, LLE for multi-component mixtures
mixN	temperature and volume change upon isenthalpic-isobaric or isenthalpic-isentropic mixing of pure fluids
phase2	VLE, LLE, SLE, SGE of binary mixtures (combines ffe2 and sfe2, but uses another search algorithm)
reduc1	calculation of pure-fluid EOS parameters from exp. data
reduc2	EOS cross parameter estimation for binary mixtures
reduc21	EOS pure-fluid parameter estimation from mixture data
rsfe1	dehydration of a solid compound (and analogous reactions)
sfe1	sublimation pressure curve of a pure fluid
sfe2	SLE, SGE for binary mixtures
sle1	melting pressure curve of a pure compound
spinodal1	spinodal curve of a pure compound
spinodal2	spinodal curves of binary mixtures
surf1	surface tension (from viscosity)
transit2	solid/fluid flash of binary mixture; transitiometer simulation
virN	virial coefficients of pure fluids or mixtures
visco1	viscosity of pure fluids (friction theory)
viscofit1	fitting of friction theory parameters
xthN	single phase properties of fluids (including excess properties)
xth1s	thermodynamic properties of a single solid phase
xth2s	single phase properties of impure solids

Calculated Properties (DWSIM)

These are the single-fluid and mixture properties calculated by the ThermoC library and exposed to DWSIM through the Property Package:

• Enthalpy
• Entropy
• Heat Capacity (Cp and Cv)
• Density
• Compressibility Factor
• Compound Fugacities

Calculated Properties (original main programs)

These properties can be obtained by running the main programs:

Pure fluids

• sublimation pressure curve
• melting pressure curve
• vapour pressure curve
• spinodal curve
• virial coefficients
• single-phase properties (for given pressure or molar volume): internal energy, enthalpy, entropy, compressibility, heat capacity, speed of sound, compression factor, …
• single-phase compression/expansion (isothermal, isenthalpic, adiabatic)
• adiabatic two-phase compression/expansion
• viscosity (from friction theory)
• surface tension (from friction theory or gradient theory)
• parameter fitting

Mixtures

• fluid–fluid phase equilibria (vapour–liquid, liquid–liquid, gas–gas)
• solid–fluid phase equilibria (e.g., solid + supercritical fluid)
• isobaric-isenthalpic mixing and isobaric-isentropic mixing
• critical curves (all critical curves of a mixture in a single sweep)
• spinodal curves
• single-phase properties (for given pressure or molar volume): same as for pure fluids; in addition: excess properties
• transitiometer/DSC simulation (calculates heat during a temperature or pressure scan of a mixture with a fixed overall composition)
• single-phase compression/expansion (isothermal isenthalpic, adiabatic)
• two-phase adiabatic compression/expansion
• limiting diffusion coefficients of solutes in fluids (from friction theory)
• surface tension (from gradient theory)
• decomposition pressure of solids (hydrates, carbonates, …)
• parameter fitting

Warning/Disclaimer

The data and information within the ThermoC Bridge Software has been obtained from a wide variety of literature sources. While reasonable care has been exercised in the collection of data and testing of this software, the author and contributors of the software disclaims any warranty, expressed or implied, as to the accuracy or reliability of the data or calculations contained therein. The results of calculations obtained from the software yield approximate results, which will not always be suitable for every application. The software is designed for use by trained professional personnel and is not a substitute for sound professional judgment. It is the sole responsibility of the user to validate the data presented by the software and to determine whether the results of this program are accurate and suitable for any specific purpose. No guarantee of accuracy or fitness for any purpose is expressed or implied. The author and contributors strongly recommends that the data be checked against other sources and/or methods before use and application. The author and its contributors shall not be held liable for any direct, indirect, consequential or incidental damages incurred through use of the data or calculations.

Download

• ZIP Package for Windows: version 1.4.0 (ThermoC version 4.0)
• ZIP Package for macOS: version 1.4.0 (ThermoC version 4.0)
• Debian Installer Package for Linux: version 1.3.2 (ThermoC version 4.0)
• Debian Installer Package for Raspberry Pi: version 1.3.2 (ThermoC version 4.0)

Installation

This library requires DWSIM 5.8 or newer in order to work correctly. The installation procedure depends on which package you've downloaded:

ZIP Package for Windows

Unpack the contents of the ZIP file into DWSIM's current installation directory, keeping the directory structure of the files inside the ZIP package intact.

If you get the "An attempt was made to load an assembly from a network location which would have caused the assembly to be sandboxed in previous versions of the .NET Framework" error message, unblock the downloaded ZIP file (right-mouse button click > 'Properties') and extract it again to DWSIM's folder.

ZIP Package for macOS

Open the DWSIM.app App Bundle as a directory and unpack the contents of the ZIP file into 'DWSIM.app/Contents/MonoBundle' folder, keeping the directory structure of the files inside the ZIP package intact.

Debian Installer Package

Install the package as usual. Make sure that DWSIM is already up-to-date before installing the package.

Usage

Create a new simulation or open the Simulation Settings window. You should see a new ThermoC Bridge item on the Property Package listing. Add one instance of it to your simulation.

Click on "Edit" to setup the EOS Model and Mixing Rule.

Each model supports different compounds and mixing rules. If you've added a compound which is not supported by the currently selected model, you'll get an error during the calculation of the flowsheet.

If ThermoC doesn't have a binary interaction parameter file for one or more binary pair of compounds with the currently selected mixing rule, the calculation still can be done normally, though it is advisable to use one of the supplied utilities to fit experimental data and create the missing file.

Contact / Support Information

ThermoC Software

For questions about the implemented models in the ThermoC software, please contact Prof. Ulrich Deiters:

Prof. Dr. Ulrich K. Deiters

Institute of Physical Chemistry, University of Cologne Luxemburger Str. 116, D-50939 Köln

Tel. +49 (0)221 470-4543, Fax +49 (0)221 470-4900

Email: [1]

ThermoC Bridge

For the specific DWSIM functionality, use the DWSIM Support Forums: [2]