Modeling of Liquid Phases

Name: Modeling of Liquid Phases
Brand: Wiley-ISTE
Price: 139.99 EUR
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Michel Soustelle(Autor*in)

Wiley-ISTE (Verlag)

Erschienen am 5. August 2015

260 Seiten

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978-1-119-17849-1 (ISBN)

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Inhalt

Cover
Title Page
Copyright
Contents
Preface
Notations and Symbols
1: Pure Liquids
1.1. Macroscopic modeling of liquids
1.2. Distribution of molecules in a liquid
1.2.1. Molecular structure of a non-associated liquid
1.2.2. The radial distribution function
1.2.3 The curve representative of the radial distribution function
1.2.4. Calculation of the macroscopic thermodynamic values
1.3. Models extrapolated from gases or solids
1.3.1. Guggenheim's smoothed potential model
1.3.2. Mie's harmonic oscillator model
1.3.3. Determination of the free volume on the basis of the dilation and the compressibility
1.4. Lennard-Jones and Devonshire cellular model
1.5. Cellular and vacancies model
1.6. Eyring's semi-microscopic formulation of the vacancy model
1.7. Comparison between the different microscopic models and experimental results
2: Macroscopic Modeling of Liquid Molecular Solutions
2.1. Macroscopic modeling of the Margules expansion
2.2. General representation of a solution with several components
2.3. Macroscopic modeling of the Wagner expansions
2.3.1. Definition of the Wagner interaction coefficients
2.3.2. Example of a ternary solution: experimental determination of Wagner's interaction coefficients
2.4. Dilute ideal solutions
2.4.1. Thermodynamic definition of a dilute ideal solution
2.4.2. Activity coefficients of a component with a pure-substance reference
2.4.3. Excess Gibbs energy of an ideal dilute solution
2.4.4. Enthalpy of mixing for an ideal dilute solution
2.4.5. Excess entropy of a dilute ideal solution
2.4.6. Molar heat capacity of an ideal dilute solution at constant pressure
2.5. Associated solutions
2.5.1. Example of the study of an associated solution
2.5.2. Relations between the chemical potentials of the associated solution
2.5.3. Calculating the extent of the equilibrium in an associated solution
2.5.4. Calculating the activity coefficients in an associated solution
2.5.5. Definition of a regular solution
2.5.6. Strictly-regular solutions
2.5.7. Macroscopic modeling of strictly-regular binary solutions
2.5.8. Extension of the model of a strictly-regular solution to solutions with more than two components
2.6. Athermic solutions
2.6.1. Thermodynamic definition of an athermic solution
2.6.2. Variation of the activity coefficients with temperature in an athermic solution
2.6.3. Molar entropy and Gibbs energy of mixing for an athermic solution
2.6.4. Molar heat capacity of an athermic solution
3: Microscopic Modeling of Liquid Molecular Solutions
3.1. Models of binary solutions with molecules of similar dimensions
3.1.1. The microscopic model of a perfect solution
3.1.2. Microscopic description of strictly-regular solutions
3.1.3. Microscopic modeling of an ideal dilute solution
3.2. The concept of local composition
3.2.1. The concept of local composition in a solution
3.2.2. Energy balance of the mixture
3.2.3. Warren and Cowley's order parameter
3.2.4. Model of Fowler & Guggenheim's quasi-chemical solution
3.3. The quasi-chemical method of modeling solutions
3.4. Difference of the molar volumes: the combination term
3.4.1. Combinatorial excess entropy
3.4.2. Flory's athermic solution model
3.4.3. Staverman's corrective factor
3.4.3.1. The concept of structural parameters
3.4.3.2. Staverman's model
3.5. Combination of the different concepts: the UNIQUAC model
3.6. The concept of contribution of groups: the UNIFAC model
3.6.1. The concept of the contribution of groups
3.6.2. The UNIFAC model
3.6.3. The modified UNIFAC model (Dortmund)
3.6.4. Use of the UNIFAC system in the UNIQUAC model
4: Ionic Solutions
4.1. Reference state, unit of composition and activity coefficients of ionic solutions
4.2. Debye and Hückel's electrostatic model
4.2.1. Presentation of the problem
4.2.2. Notations
4.2.3. Poisson's equation
4.2.4. Electrical potential due to the ionic atmosphere
4.2.5. Debye and Hückel's hypotheses
4.2.5.1. Hypothesis 1: shape of the ions and nature of the medium
4.2.5.2. Hypothesis 2: pairwise interactions
4.2.5.3. Hypothesis 3: Boltzmann distribution
4.2.5.4. Hypothesis 4: relation between &?(r)&k and e kj
4.2.5.5. Hypothesis 5: primacy of thermal agitation
4.2.6. Debye and Hückel's solution for the potential due to the ionic atmosphere
4.2.7. Charge and radius of the ionic atmosphere of an ion
4.2.8. Excess Helmholtz energy and excess Gibbs energy due to charges
4.2.9. Activity coefficients of the ions and mean activity coefficient of the solution
4.2.10. Self-consistency of Debye and Hückel's model
4.2.10.1. Thermodynamic criteria
4.2.10.2. Electrostatic criteria
4.2.11. Switching from concentrations to molalities
4.2.12. Debye and Hückel's law: validity and comparison with experimental data
4.2.13. Debye and Hückel's limit law
4.2.14. Extensions of Debye and Hückel's law
4.3. Pitzer's model
4.4. UNIQUAC model extended to ionic solutions
5: Determination of the Activity of a Component of a Solution
5.1. Calculation of an activity coefficient when we know other coefficients
5.1.1. Calculation of the activity of a component when we know that of the other components in the solution
5.1.2. Determination of the activity of a component at one temperature if we know its activity at another temperature
5.2. Determination of the activity on the basis of the measured vapor pressure
5.2.1. Measurement by the direct method
5.2.2. Method using the vaporization constant in reference II
5.3. Measurement of the activity of the solvent of the basis of the colligative properties
5.3.1. Use of measuring of the depression of the boiling point - ebullioscopy
5.3.2. Use of measuring of the depression of the freezing point - cryoscopy
5.3.3. Use of the measurement of osmotic pressure
5.4. Measuring the activity on the basis of solubility measurements
5.4.1. Measuring the solubilities in molecular solutions
5.4.2. Measuring the solubilities in ionic solutions
5.5. Measuring the activity by measuring the distribution of a solute between two immiscible solvents
5.6. Activity in a conductive solution
5.6.1. Measuring the activity in a strong electrolyte
5.6.1.1. Measuring the absolute activity of an ion
5.6.1.2. Measurement of the mean activity coefficient of a strong electrolyte
5.6.2. Determination of the mean activity of a weak electrolyte on the basis of the dissociation equilibrium
Appendices
Appendix 1: Statistical Methods of Numerical Simulation
A.1.1. The physical bases of simulation
A.1.2. Construction of the sample
A.1.2.1. Truncation of the potential function
A.1.2.2. Limitation of edge effects
A.1.2.2.1. Periodic boundary condition
A.1.2.2.2. Minimum-image convention
A.1.2.3. Estimation of the duration of the calculation
A.1.3. The main calculation methods
A.1.3.1. The Monte-Carlo method
A.1.3.2. The molecular dynamics method
Appendix 2: Reminders of the Properties of Solutions
A.2.1. Values attached to solutions
A.2.2. Peculiar values and mixing values
A.2.2.1. Definitions
A.2.3. Characterization of the imperfection of a real solution
A.2.4. Activity coefficients
A.2.5. Activity coefficients and reference states
A.2.5.1. Relation between the activity coefficients of the components of a solution
A.2.5.2. Influence of the different variables on the activity coefficients
A.2.5.2.1. Temperature
A.2.5.2.2. Influence of the composition on the activity coefficients
A.2.6. Excess values
A.2.7. Ionic solutions
A.2.7.1. Composition of an ionic solution and reference state
A.2.7.2. Chemical potential of an ion
A.2.7.3. Relation between the activities of the ions and the overall activity of the solutes
A.2.7.4. Mean concentration and mean activity coefficient of the ions
A.2.7.5. Activity coefficient of an individual ion
A.2.7.6. Concept of ionic strength
Appendix 3: Reminders on Statistical Thermodynamics
A.3.1. The three statistical distributions
A.3.1.1. Maxwell-Boltzmann statistics
A.3.1.2. Bose-Einstein quantum statistics
A.3.1.3. Fermi-Dirac quantum statistics
A.3.1.4. Classic limit case
A.3.2. Partition functions of a molecule object
A.3.2.1. Definition
A.3.2.2. Independence of the energies
A.3.2.3. Partial molecular partition functions, relating to the different motions
A.3.2.3.1. Translation
A.3.2.3.2. Rotation with moment of inertia I
A.3.2.3.3. Vibration of frequency ?
A.3.3. Canonical partition function
A.3.3.1. Canonical ensemble
A.3.3.2. Canonical partition functions
A.3.3.3. Canonical partition function and molecular partition functions
A.3.3.3.1. Case of collections of discernible molecules
A.3.3.3.2. Case of collections of indiscernible molecules
A.3.4. Interactions between molecules
A.3.5. Canonical partition functions and thermodynamic functions
A.3.6. Equilibrium constants in the liquid phase and partition functions
Bibliography
Index

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