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Title: H2OI95: A Stand-Alone Fortran Code for Evaluating the IAPWS-95 Equation-of-State Model for Water

Abstract

H2OI95 is a stand-alone Fortran code for evaluating the IAPWS-95 equation-of-state model (Wagner and Pruss, 2002) for the thermodynamic properties of water. It further evaluates the corresponding thermochemical properties of water consistent with the CODATA recommendations (Cox et al., 1989). The IAPWS-95 model is based on a model equation for the dimensionless Helmholtz energy for which the primary variables are the inverse reduced temperature (τ = T cr/T) and reduced density ( δ= ρ/ρ cr). Here T is the absolute temperature (K), ρ is density (kg/m 3), and the subscript “cr” refers to the critical point of water (647.096 K and 22.064 MPa pressure in this model, for which ρ cr is 322 kg/m 3). The code solves four basic types of problems, distinguished by the specified inputs: 1, Temperature (K) and density (ρ kg/m 3) or reduced density (δ) 2. Temperature (K) and pressure (MPa). 3. Temperature (K) on the saturation (liquid-vapor equilibrium) curve 4. Pressure (MPa) on the saturation curve Each type of problem is run using a corresponding input (text) file. All but the first type of problem require iteration. For example, to solve for desired temperature and pressure, the reduced density must be adjusted to givemore » the desired pressure. Iteration is accomplished using the Newton-Raphson method, though the secant method is also used in solving the fourth type of problem. H2OI95 has been used to conduct numerical studies of convergence and the problem of multiple numerical solutions, only some of which correspond to valid results. Obtaining valid results depends mainly on appropriate choice of starting values. The default values in H2OI95 appear to consistently lead to generally desired results. With modification (not addressed here), H2OI95 can be used to support SUPCRT92 (Johnson et al., 1992) and similar codes that compute chemical thermodynamic properties of species and reactions over a wide range of temperature and pressure (273.16-1273K and 0-1000 MPa).« less

Authors:
 [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1489453
Report Number(s):
LLNL-TR-761227
949301
DOE Contract Number:  
AC52-07NA27344
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 58 GEOSCIENCES

Citation Formats

Wolery, Thomas J. H2OI95: A Stand-Alone Fortran Code for Evaluating the IAPWS-95 Equation-of-State Model for Water. United States: N. p., 2018. Web. doi:10.2172/1489453.
Wolery, Thomas J. H2OI95: A Stand-Alone Fortran Code for Evaluating the IAPWS-95 Equation-of-State Model for Water. United States. doi:10.2172/1489453.
Wolery, Thomas J. Wed . "H2OI95: A Stand-Alone Fortran Code for Evaluating the IAPWS-95 Equation-of-State Model for Water". United States. doi:10.2172/1489453. https://www.osti.gov/servlets/purl/1489453.
@article{osti_1489453,
title = {H2OI95: A Stand-Alone Fortran Code for Evaluating the IAPWS-95 Equation-of-State Model for Water},
author = {Wolery, Thomas J.},
abstractNote = {H2OI95 is a stand-alone Fortran code for evaluating the IAPWS-95 equation-of-state model (Wagner and Pruss, 2002) for the thermodynamic properties of water. It further evaluates the corresponding thermochemical properties of water consistent with the CODATA recommendations (Cox et al., 1989). The IAPWS-95 model is based on a model equation for the dimensionless Helmholtz energy for which the primary variables are the inverse reduced temperature (τ = Tcr/T) and reduced density ( δ= ρ/ρcr). Here T is the absolute temperature (K), ρ is density (kg/m3), and the subscript “cr” refers to the critical point of water (647.096 K and 22.064 MPa pressure in this model, for which ρcr is 322 kg/m3). The code solves four basic types of problems, distinguished by the specified inputs: 1, Temperature (K) and density (ρ kg/m3) or reduced density (δ) 2. Temperature (K) and pressure (MPa). 3. Temperature (K) on the saturation (liquid-vapor equilibrium) curve 4. Pressure (MPa) on the saturation curve Each type of problem is run using a corresponding input (text) file. All but the first type of problem require iteration. For example, to solve for desired temperature and pressure, the reduced density must be adjusted to give the desired pressure. Iteration is accomplished using the Newton-Raphson method, though the secant method is also used in solving the fourth type of problem. H2OI95 has been used to conduct numerical studies of convergence and the problem of multiple numerical solutions, only some of which correspond to valid results. Obtaining valid results depends mainly on appropriate choice of starting values. The default values in H2OI95 appear to consistently lead to generally desired results. With modification (not addressed here), H2OI95 can be used to support SUPCRT92 (Johnson et al., 1992) and similar codes that compute chemical thermodynamic properties of species and reactions over a wide range of temperature and pressure (273.16-1273K and 0-1000 MPa).},
doi = {10.2172/1489453},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {11}
}