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Publisher:SpringerCity:Cham

Year:2021Edition:

Language:EnglishPages (bibliotech):413407

ISBN:3030638952, 9783030638955ID:3021413

Time added:2021-07-07 15:45:15Time modified:2021-07-07 19:00:35

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Topic:ChemistryTags:

This textbook introduces the molecular side of physical chemistry. It offers students and practitioners a new approach to the subject by presenting numerous applications and solved problems that illustrate the concepts introduced for varied and complex technical situations. The book offers a balance between theory, tools, and practical applications. The text aims to be a practical manual for solving engineering problems in industries where processes depend on the chemical composition and physical properties of matter.

The book is organized into three main topics: (I) the molecular structure of matter, (II) molecular models in thermodynamics, and (III) transport phenomena and mechanisms. Part I presents methods of analysis of the molecular behavior in a given system, while the following parts use these methods to study the equilibrium states of a material system and to analyze the processes that can take place when the system is in a state of non-equilibrium, in particular the transport phenomena.

Molecular Physical Chemistry for Engineering Applications is designed for upper-level undergraduate and graduate courses in physical chemistry for engineers, applied physical chemistry, transport phenomena, colloidal chemistry, and transport/transfer processes. The book will also be a valuable reference guide for engineers, technicians, and scientists working in industry.Offers modeling techniques and tools for solving exercises and practical cases; Provides solutions and conclusions so students can follow results more closely; Step-by-step problem solving enables students to understand how to approach complex issues.

Table of contents :

Authors

From the Same Authors

Preface

Macroscopic and Microscopic in Matter Sciences

The Document Subdivision

Contents

Notations (Symbols)

Latin Symbols

Greek Symbols

Indices

Exponents

Prefixes

Binary Operators

Other Operators

Abbreviations

Constants and Units of Measure

Universal Physical Constants

Six Fundamental Quantities of the S.I.

Other Quantities (of measure)

Part I: Molecular Structure of Matter

The Atom and the Molecule

Chapter 1: Molecular Physics

1.1 Structure of Matter and Molecular Physics

Quantum Physics

Statistical Physics

Molecular Kinetics

1.2 Statistical Physics of Particles

Microstate: An Elementary Configuration of Particles

Microstates and Macrostates

Thermodynamic Probability

Mathematical and Thermodynamic Probabilities

Combinatorial Analysis Calculation

Stirling´s Approximations

Energy Conservation for a Set of Particles

Discernibility of Particles and Limitation of their Number

1.3 Distribution of Particles on Energy Levels

System´s Discrete Energy Values

Distribution on Non-degenerate Energy Levels

Degeneracy of Energy Levels

Distribution on Degenerate Energy Levels

Highly Degenerated Systems

1.4 Boltzmann´s Relationship Between Entropy and Probability

Parallelism of Thermodynamic Probability with Entropy

Entropy of Mixing

Thermodynamic Interpretation of Boltzmann Equation

1.5 Distribution of Particles on Energetic Levels

Equilibrium and Evolution in Statistical Mechanics

Maximization of Thermodynamic Probability

Partition Functions

Partition Function and Thermodynamic Properties

Maxwell-Boltzmann Distribution of Energies

1.6 Factors Influencing the Equilibrium Distribution

Boltzmann Factor of the Energy Level

Energy Level Multiplicity and System Size Effects

Influence of Temperature on Distribution

1.7 Deviations from Equilibrium Distribution

Non-equilibrium States

Simplest Change of State

Relative Stability of a Non-Equilibrium State

Role of the Non-Equilibrium Extent

Relative Probability of a Non-Equilibrium State

Fluctuation Errors

1.8 Statistics of Thermodynamic Properties

Internal Energy

Entropy

Free Energy

Caloric Capacity

Properties Depending on Pressure

1.9 Five Worked Examples

Chapter 2: Statistical Thermodynamics of Ideal Gas

2.1 Components of the Partition Function

Composition of the Sum-Over-States

Molecule Displacement and Motion

Simplifications of Composition Laws

Sum-Over-States with Single Term and Integrals

Perfect Gas and Ideal Gas

2.2 Nuclear Partition Function

Atom and Molecular Partition Functions

Nuclear Partition Function of Polyatomic Molecules

Nuclear Contribution to Thermodynamic Functions

Practical Functions and Spectroscopic Functions

2.3 Electronic Partition Functions

Electronic Contribution to the Thermodynamic Functions

Electronic Sum-Over-States for Monoatomic Molecules

Spectral Term for Atoms

Electronic Sum-Over-States of Polyatomic Molecules

2.4 Translational Motion

Physical Space and Phase Space

Translational Distribution Function

Translational Sum-Over-States

Translational Partition Function

Thermodynamic Translational Functions

2.5 Thermodynamics of Monoatomic Ideal Gas

2.6 Rotational and Vibrational Motions

Rigid Rotor Geometry

Sum-Over-States of Molecule Rotation

Effect of Temperature on Rotational Sum-Over-States

The Harmonic Oscillator as a Vibrator

Vibrational Sum-Over-States

2.7 Thermodynamics of Diatomic Ideal Gas

Contribution of Rotation to Thermodynamic Functions

Experimental Determination of the Rotational Contribution

Spectral Features of Rotation

Vibrational Einstein Functions

Characteristic Vibrational Temperatures

Total Thermodynamic Functions of Diatomic Molecule

Temperature Dependence on Heat Capacity

2.8 Thermodynamics of the Polyatomic Ideal Gas

Thermodynamics of Rotation for Polyatomic Molecules

Moment of Inertia for a Polyatomic Molecule

Vibrational Sum-Over-States for Polyatomic Molecules

Vibrational Thermodynamics for Polyatomic Molecules

2.9 Equipartition of Energy Over the Degrees of Freedom

Degrees of Freedom for Energy Equipartition

2.10 Five Worked Examples

Chapter 3: Distribution of Molecular Properties in Gases

3.1 Elements of the General Theory of Distribution

Distribution for the Reduced Size Sample

Distribution Functions

Differential Distribution Function

Integral Distribution Function

Link between Differential and Integral Distribution Functions

Normalization of Distributions

Concomitant Distribution of Several Quantities

3.2 Molecular Velocities Distributions

Concomitant Distribution of Position and Momentum Coordinates

Concomitant Distribution of the Three Velocities Projections

Velocity Projection Distribution after a Given Direction

Particles Velocity Distribution

Velocity Distribution Function Form

3.3 Features of Velocity and Its Projections

The Most Probable Value

Mean Values

Arithmetic Mean Value

Quadratic Mean Value of Velocity Projections

Velocity Quadratic Mean Value

Factors Influencing Velocities Distribution

3.4 Molecular Energies Distribution

Translational Energy Distribution

Degrees of Freedom for Molecules Energy Distribution

Mean Energies

3.5 Wall Collision of Gaseous Molecules

Molecular Number Density

Wall Collisions Frequency

Molecule-Wall Collisions in Physics and Chemistry

3.6 Intermolecular Collisions within Gases

Identical Type Molecules Collisions

Different Type Molecules Collisions

Density of Intermolecular Collisions in Pure Gases

Density of Intermolecular Collisions in Multicomposant Gases

Macroscopic Factors Effect on Collisions

3.7 Molecular Diameters

Molecular Diameter Evaluation Methods

Molecular Diameter Dependence on Temperature

3.8 Mean Free Path

Free Path Dependence on Temperature

Free Path in Knudsen Regime

Free Path in Intermediate Pressures Domain

3.9 Triple Collisions

Relative Frequency of Double and Triple Collisions

3.10 Eleven Worked Examples

Part II: Molecular Models in Thermodynamics

Phenomenological and Molecular Thermodynamics

Chapter 4: Models in Thermodynamics of Real Gases

4.1 Equation of State (ES) and PVT Dependencies

Graphical PVT Dependencies

Analytical Formulations of ES

4.2 Van der Waals (VdW) ES

Deduction of VdW ES

Internal Pressure

Covolume

Values of VdW Equation´s Constants

VdW Equation´s Constants Incremental Calculation

4.3 Diversity of the ESs

Material Constants

Examples of ESs for Gases

ESs with Numerous Material Constants

Applications of ESs

Virial ES

4.4 Features of Thermal ES

Attraction and Repulsion in ES

Cubic ESs

Completely or Incompletely Defined ES

Functional Parameters

Restrictions for the ES

Modified ES

ES Modification

4.5 Pressure Dependence on Volume

Boyle Curve

Boyle Temperature

Boyle Features of VdW Gas

Boyle Temperature of VdW Gas

4.6 Pressure Dependence on Temperature

Joule-Thomson Curve

Real Gas Isochores

4.7 Real Gas Molecular Models

Intermolecular Potential

Spherical Potentials

Mie Potential

Lennard Jones Potential

4.8 ES for Real Gases Mixtures

The Complete ES

Fugacity of Compounds in a Gas Mixture

Material Constants for Mixtures

Combination Rules of Components Constants

Combination Rules of Components Pairs

Properties of Components in a Mixture

Combination of ESs

4.9 Interactions among Components in a Mixture

Interaction Formulae

4.10 Four-Worked Examples

Chapter 5: Liquid-Vapor Equilibrium Models – Critical Point, Corresponding States, and Reduced Properties

5.1 Phase Equilibrium of Pure Substances

Vapors in Molecular Physics

Mono-Component System: Phase Diagrams

Mono-Component System: The State Diagrams

Triple Points

Singularity of Vaporization among Phase Transitions

Variation of Properties on the Vaporization Curve

Single-Phase Fluid

5.2 Pure Substances´ Critical Point

Critical Point in Molecular Thermodynamics

Critical Exponents

Peri-critical Domain and Critical Exponents

Experimental Determination of Critical Quantities

Critical Quantities Examples

Critical Quantities Values

Dependence of the Critical Point on the Nature of the Substance

5.3 ES and the Critical Point

From ES to Critical Point

VdW ES Critical Quantities

Critical Quantities for Other ES

Redlich and Kwong

Critical Quantities of ESs with more than Two Constants

Clausius

Martin

From Critical Point to ES

5.4 ES and Liquid-Vapor Equilibrium

Liquid-Vapor Equilibrium in the Pressure/Volume Graph

Stable, Metastable, and Unstable Monophasic States

Calculation of PVT Equilibrium Features for VdW Fluid

5.5 Stability of the Liquid-Vapor Equilibrium

Binodal Curve

Spinodal Curve

Spinodal and Binodal Curves within the Peri-critical Domain

5.6 Corresponding States

Reduced Properties

Reduction Method through Critical Quantities

Principle of Corresponding States (PCS)

Reduced ES

Heat Capacities from Reduced ES

Ideality Deviation Calculation through Reduced ES

5.7 Physicochemical Similarity

Hougen-Watson Diagram

Extended PCS

Physicochemical Similarity Criteria

Material Constants Calculation from ES

5.8 Critical Point of Mixtures

Pseudocritical Properties

5.9 Six Worked Examples

Chapter 6: Thermodynamic Models of Condensed Phases

6.1 State of Aggregation

Condensed States of Aggregation

Liquid State Particularities

Thermodynamic Physical Quantities in Liquids

Non-thermodynamic Macroscopic Physical Quantities

6.2 Molecular Structure of the States of Aggregation

Diagrams of Interference

Continuous and Discontinuous Spatial Distributions

Molecular Order in Liquids

Coordination Number at Different Temperatures

Coordination Number at Liquids and Solids

Void Fraction Deduction

6.3 Liquid Models

ES of a Liquid as an Extremely Compressed Gas

Internal Pressure

“Gaseous´´ Type Liquid Models

Mayer Model for Correlation Functions

Bogoliubov Model of Molecular Dynamics

“Solid´´ Type Liquid Models

Devonshire Cell Model

Eyring Free Volume Model

Thermodynamic-Statistical Calculation of Free Volume

Calculation of Free Volume from Speed of Sound

Frenkel Model of Empty Cells

Significant Structure Theory: Gas and Solid

6.4 Equilibrium Structural Models for Solids

Types of Solids

Crystal Quantity Models

Einstein Vibrations

Thermodynamic Functions of Einstein Vibration

Dulong-Petit Law

Einstein Model at Low Temperatures

6.5 Debye Vibrations

Debye Vibrational Sum-Over-States

Debye and Einstein Phononic Heat Capacities

Debye Thermodynamic Quantities at Low Temperatures

Debye Temperature Measurement

6.6 Other Contributions to Sum-Over-States

Conductivity Electrons

Sum-Over-States Magnetic Component

Sum-Over-States of Combinations´ Crystals

6.7 Lattice Energy from Molecular Interactions

Lattice Energy Determination Methods

Lattice Energy from the Born-Landé Potential

Lattice Geometry and Madelung Constant

Lattice Energy from Mie Potential

6.8 Hess´s Law Lattice Energies

Born-Haber Cycle Steps

Born-Haber Lattice Energy for Aluminum Oxide

Born-Haber Cycle for Other Ionic Crystals

Atomic, Molecular or Metallic Lattice Crystals

6.9 Real Crystal Lattice Defects

Punctiform Defect Generation

Schottky Defect

Frenkel Defect

Thermodynamics of Schottky Defect Formation

Thermodynamics of Frenkel Defect Formation

Defect Ratio Dependence on Temperature

6.10 Seven Worked Examples

Part III: Transport Phenomena and Their Mechanism

Disequilibrium and Evolution

Transfer

Transport

Chapter 7: General Laws of Transport in Gases

7.1 Physical Kinetics

Equilibrium and Disequilibrium-Kinetics and Thermodynamics

Nuclear, Chemical, and Physical Kinetics

Transfer and Stationarity

Transfer: Location and Mechanism

7.2 Transport Phenomenology

Viscous Flow

Heat Conduction

Stationary Heat Transport and the Isolated System Transport

Mass Transport

Diffusivity

Interdiffusion

Transport Phenomena Similarity

General Law of Transport

7.3 Transport in Perfect Gases

Free Path and Transport in Gases

General Equation of Transport in Perfect Gases

Viscosity of Gases

Gas Viscosity Dependence on Different Factors

Thermal Conductivity in Gases

Diffusion

Molecular Diameter Dependence on Temperature

Collision Integrals Calculation

Dimensionless Transport Criteria

Prandtl Criterion

Schmidt Criterion

7.4 Transport in Mixtures of Perfect Gases

Interdiffusion in Binary Gas Mixtures

Interdiffusion and Self-diffusion

Diffusion in Mixtures with More than Two Components

7.5 Pressure Effect on Transport in Gases

Transport Regimes Applicability

Pressure Effect on Transport Regime

7.6 Knudsen Transport Field

Knudsen Viscosity Field

Law of Cosines

Mechanical Accommodation Coefficients

Thermal Conductivity and Diffusion at Low Pressures

Diffusion

Effusion

7.7 Pure Real Gases at Moderate Pressures

Knudsen and “Normal´´ Simultaneous Transport

Corresponding States for Transport Phenomena

The Reference State

Corresponding States Intermolecular Potential

Transport in Mixtures of Real Gases

7.8 Transport in Pure Gases at High Pressure

Kinematic Viscosity Minimum Value

Transport Coefficients Dependence on Temperature

Reduction to Critical Features

Transport in Gas Mixtures

7.9 Seven Worked Examples

Chapter 8: Transport in Liquids and Solids

8.1 Transport and State of Aggregation

Thermal Conduction

Diffusion

Rheology

Liquids Viscosity

8.2 Variation of Viscosity with State Quantities

Variation of Viscosity with Temperature

Voids Theories to Explain the Temperature Effect on Viscosity

Mobility of Voids

Frequency of Jumps between Voids

Variation of Liquid Viscosity with Pressure

Calculation of Viscosity Dependence on Pressure

8.3 Viscosity Variation with the Nature of the Liquid

Comparison of Liquid Viscosities

Systems of Increments

Orthochor Function

Rheochor Function

Viscosity of Liquid Mixtures

Intrinsic Viscosity

8.4 The Flow Process

Flowing Regimes

Reynolds Criterion

Laminar Flow within a Circular Section Tube

Fanning and Hagen-Poiseuille Relations

Turbulent Flow

Energy Consumption in Different Flow Regimes

8.5 Rheology of Liquids

Non-Newtonian Liquids

Types of Non-Newtonian Rheology Liquids

Viscoelastic Behavior

Time as State Variable in Rheology

Structural Explanations of Viscoelasticity

Maxwell Viscoelastic Model

8.6 Heat Conduction

Mass and Heat Transfer in Condensed States of Aggregation

Thermal Conductivity of Liquids

Models of Energy Transfer into Liquids

Heat Conduction in Solids

8.7 Diffusion

Diffusion in Solids

Diffusion in Liquids

Diffusivity/Viscosity Correlation for Liquids

Crystalline Lattice Defects

Defect Classification According to their Dimension Number

Three-Dimensional Defects

Two-Dimensional Defects

One-Dimensional Defects

Zero-Dimensional Defects

Punctiform Defects in Simple Lattices

Punctiform Defects in Nonequivalent Node Lattices

Diffusion in Solids

Diffusion Mechanisms in Solids

8.8 Nine Worked Examples

Mathematical Annex

A.1 Basic Notions

The Factorial Double

The Integration by Parts

The Recurrence

A.2 Gamma Functions

The Parity of the Gamma Function Index

When n Is Even

When n Is Uneven

A.3 The Integration of the Exponential/Polynomial Product

A.4 Decompositions According to Series of Integer Powers

The Definitions of Taylor´s and MacLaurin´s Series

Usual Decompositions in a MacLaurin Series

A.5 The Rapid Solution of Algebraical Equations

The Iterative Method

The Secant Method

Complementary Readings

Index

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