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Fluid Properties for New Technologies: Electrolyte Systems

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Kinetic modeling of oxidation processes. Current status: ... Kinetic effects are not well characterized. Database needs for mixtures ... – PowerPoint PPT presentation

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Title: Fluid Properties for New Technologies: Electrolyte Systems


1
Fluid Properties for New Technologies Electrolyte
Systems
  • Andrzej Anderko
  • OLI Systems, Inc.
  • 108 American Road, Morris Plains, NJ 07950

2
Technologies of interest

ESP Environmental Simulation
Flow Assurance SW Upstream Scale/ Corrosion/Produc
tion Chem
CSP Corrosion Simulation
CrySP Crystallization Simulation
Thermophysical properties and chemistry of
electrolytes
Process Simulator Interfaces
3
Technology highlights
  • From electrolyte thermodynamics to corrosion
    simulation Importance of the properties of
    electrolyte systems
  • Fluid properties for supercritical water
    oxidation
  • Electrolyte properties for designing syntheses of
    inorganic materials
  • Soil/aqueous systems Combined effects of
    adsorption, solubility, phase splitting, etc.
  • Database needs

4
Prediction of corrosion Role of thermophysical
properties
  • Thermodynamic equilibrium calculations
  • What species exist in the system?
  • What are the activities of corrosive species?
  • Computation of transport properties
  • Diffusivity and viscosity are necessary to model
    processes related to the mass transfer of species
    to and from a corroding interface
  • Thermodynamic and transport properties are used
    as input to electrochemical kinetics models

5
Prediction of corrosion Role of thermodynamic
properties
  • Example 1 Corrosivity of acids depends on the
    activity of protons
  • Example 2
  • Anhydrous HF is not corrosive
  • Aqueous HF is very corrosive
  • Transition between the two regimes depends on
    thermodynamic speciation

HCl
H2SO4
H3PO4
6
Properties for supercritical water oxidation
  • Problem Precipitation of salts limits the
    operation envelope
  • Other properties (VLE, densities, enthalpies) are
    also needed

NaCl H2O
7
Properties for supercritical water oxidation
  • Methodology
  • Computation of vapor-liquid and solid-liquid
    equilibria
  • Kinetic modeling of oxidation processes
  • Current status
  • An accurate equation of state is available, but
    it has been parameterized for a limited number of
    systems
  • Limitations
  • Lack of phase equilibrium data for many systems
  • Behavior of multicomponent systems is poorly
    known
  • Little is known about transport properties,
    especially in the presence of salts

8
Properties for designing syntheses of advanced
inorganic materials
  • Example Hydrothermal synthesis of ceramics
    precipitation of multicomponent oxides from
    complex aqueous systems
  • Problem
  • How to optimize the conditions of the
    synthesis?

9
Properties for designing syntheses of advanced
inorganic materials
  • Methodology
  • Equilibrium computations for multicomponent
    electrolyte systems with multiple competing solid
    phases
  • Current status
  • Syntheses of several piezoelectric ceramics have
    been successfully optimized and implemented
  • Limitations
  • Lack of thermochemical data for many complex
    solids (e.g. multicomponent oxides) and
    secondarily, aqueous species
  • Insufficiently advanced methods for estimating
    thermochemical properties

10
Soil/Aqueous Systems
  • Methodology
  • Adsorption phenomena (ion exchange, molecular
    adsorption, surface complexation)
  • Phase equilibria in the bulk (e.g., partitioning
    between aqueous and NAPL phases)
  • Solubility and speciation effects in the aqueous
    phase
  • Current status
  • A comprehensive model has been developed and
    verified against experimental data
  • Limitations
  • Parameters cannot always be determined because of
    insufficient characterization of systems of
    interest
  • Kinetic effects are not well characterized

11
Database needs for mixtures
  • Comprehensive, computerized collections exist for
    nonelectrolyte systems (Dechema, TRC)
  • Several printed data sources exist for
    electrolyte systems at normal conditions.
    However,
  • No computerized collection is available
  • Many valuable sources have not been updated in
    decades
  • No database exists for high-temperature and
    supercritical electrolyte systems
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