A potential model intended to be a general purpose model for the condensed phases of water is presented. TIP4P/2005 is a rigid four site model which consists of three fixed point charges and one Lennard-Jones center. The parametrization has been based on a fit of the temperature of maximum density (indirectly estimated from the melting point of hexagonal ice), the stability of several ice polymorphs and other commonly used target quantities. The calculated properties include a variety of thermodynamic properties of the liquid and solid phases, the phase diagram involving condensed phases, properties at melting and vaporization, dielectric constant, pair distribution function, and self-diffusion coefficient. These properties cover a temperature range from 123to573K and pressures up to 40000bar. The model gives an impressive performance for this variety of properties and thermodynamic conditions. For example, it gives excellent predictions for the densities at 1bar with a maximum density at 278K and an aver...

http://cacharro.quim.ucm.es/publicaciones/JCP_123_234505_2005.pdf

A general purpose model for the condensed phases of water: TIP4P/2005

Hydrothermal technologies are broadly defined as chemical and physical transformations in high-temperature (200–600 °C), high-pressure (5–40 MPa) liquid or supercritical water. This thermochemical means of reforming biomass may have energetic advantages, since, when water is heated at high pressures a phase change to steam is avoided which avoids large enthalpic energy penalties. Biological chemicals undergo a range of reactions, including dehydration and decarboxylation reactions, which are influenced by the temperature, pressure, concentration, and presence of homogeneous or heterogeneous catalysts. Several biomass hydrothermal conversion processes are in development or demonstration. Liquefaction processes are generally lower temperature (200–400 °C) reactions which produce liquid products, often called “bio-oil” or “bio-crude”. Gasification processes generally take place at higher temperatures (400–700 °C) and can produce methane or hydrogen gases in high yields.

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Thermochemical biofuel production in hydrothermal media: A review of sub- and supercritical water technologies

A re-parameterization of the standard TIP4P water model for use with Ewald techniques is introduced, providing an overall global improvement in water properties relative to several popular nonpolarizable and polarizable water potentials. Using high precision simulations, and careful application of standard analytical corrections, we show that the new TIP4P-Ew potential has a density maximum at approximately 1 degrees C, and reproduces experimental bulk-densities and the enthalpy of vaporization, DeltaH(vap), from -37.5 to 127 degrees C at 1 atm with an absolute average error of less than 1%. Structural properties are in very good agreement with x-ray scattering intensities at temperatures between 0 and 77 degrees C and dynamical properties such as self-diffusion coefficient are in excellent agreement with experiment. The parameterization approach used can be easily generalized to rehabilitate any water force field using available experimental data over a range of thermodynamic points.

/pdf/development-of-an-improved-four-site-water-model-for-10rw432kke.pdf

Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew

Over the last few decades, researchers have developed a number of empirical and theoretical models for the correlation and prediction of the thermophysical properties of pure fluids and mixtures treated as pseudo-pure fluids In this paper, a survey of all the state-of-the-art formulations of thermophysical properties is presented The most-accurate thermodynamic properties are obtained from multiparameter Helmholtz-energy-explicit-type formulations For the transport properties, a wider range of methods has been employed, including the extended corresponding states method All of the thermophysical property correlations described here have been implemented into CoolProp, an open-source thermophysical property library This library is written in C++, with wrappers available for the majority of programming languages and platforms of technical interest As of publication, 110 pure and pseudo-pure fluids are included in the library, as well as properties of 40 incompressible fluids and humid air The source code for the CoolProp library is included as an electronic annex

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Pure and Pseudo-pure Fluid Thermophysical Property Evaluation and the Open-Source Thermophysical Property Library CoolProp.

The vapour pressures of ice and supercooled water are reviewed with an emphasis on atmospheric applications. Parametrizations are given for the vapour pressure, molar heat capacity, and latent heat of vaporization of both ice and liquid water. For ice, the experimental vapour pressure data are in agreement with a derivation from the Clapeyron equation. Below 200 K cubic ice may affect the vapour pressure of ice both in the atmosphere and in the laboratory. All of the commonly used parametrizations for the vapour pressure of supercooled water are extrapolations that were not originally intended for use below the freezing point. In addition, the World Meteorological Organization definition of the vapour pressure of supercooled water contains an easily overlooked typographical error. Recent data on the molar heat capacity of supercooled water are used to derive its vapour pressure. Nevertheless, the uncertainty is such that measurements of the deliquescence and freezing behaviour of aerosol particles are beginning to be limited by uncertainties in the thermodynamics of supercooled water. Copyright © 2005 Royal Meteorological Society

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Review of the vapour pressures of ice and supercooled water for atmospheric applications

In 1995, the International Association for the Properties of Water and Steam (IAPWS) adopted a new formulation called “The IAPWS Formulation 1995 for the Thermodynamic Properties of Ordinary Water Substance for General and Scientific Use”, which we abbreviate to IAPWS-95 formulation or IAPWS-95 for short. This IAPWS-95 formulation replaces the previous formulation adopted in 1984. This work provides information on the selected experimental data of the thermodynamic properties of water used to develop the new formulation, but information is also given on newer data. The article presents all details of the IAPWS-95 formulation, which is in the form of a fundamental equation explicit in the Helmholtz free energy. The function for the residual part of the Helmholtz free energy was fitted to selected data for the following properties: (a) thermal properties of the single-phase region (pρT) and of the vapor–liquid phase boundary (pσρ′ρ″T), including the phase-equilibrium condition (Maxwell criterion), and (b) t...

/pdf/the-iapws-formulation-1995-for-the-thermodynamic-properties-4ng9ngkg0s.pdf

Andreas Pruß

Papers

The IAPWS Formulation 1995 for the Thermodynamic Properties of Ordinary Water Substance for General and Scientific Use