ThermoC Bridge

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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

[edit] Implemented Equations of State

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

[edit] Original Main Programs

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

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

[edit] 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

[edit] Calculated Properties (original main programs)

These properties can be obtained by running the main programs:

[edit] 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

[edit] 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

[edit] 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.

[edit] Download

[edit] Installation

This library requires DWSIM 5.0 with Update 10 or newer in order to work correctly. The installation procedure depends on which package you've downloaded:

[edit] 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.

Thermoc 5.jpg

[edit] 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.

Thermoc 2.png

[edit] Debian Installer Package

Install the package as usual. Make sure that DWSIM is already up-to-date (at least v5.0 with Update 10) before installing the package.

[edit] 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.

Thermoc 3.png

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.

Thermoc 1.png

[edit] Contact / Support Information

[edit] 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]

[edit] ThermoC Bridge

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

Thermoc 4.png

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