Chemical physics Books

Book SynopsisThis accessible and self-contained guide provides a comprehensive introduction to the popular programming language, Python, with a focus on applications in chemistry and chemical physics. End of chapter problems are included throughout, with worked solutions available, and additional resources are provided on a companion website.Trade Review'This book is a very useful addition to the library of python books, and is squarely directed at chemists, covering all the main aspects of python that they will find useful, without getting bogged down in programming detail. The clear focus on chemistry examples from the start means that students will be able to quickly perform useful, Python-based tasks without having to invest time in learning abstract syntax. Python for chemists will be a valuable resource for chemists who wish to add an element of programming to their skills base.' John McGrady, University of Oxford'I used the author's previous book, 'Learning Scientific Programming with Python' as the textbook for my course for senior undergraduate and beginning graduate students in chemistry. This new book is targeted specifically towards chemistry and includes many new and useful examples and applications. The least squares optimization examples are particularly well-suited to advanced physical chemistry spectroscopy experiments and I like the way the individual topics are split into manageable bite-sized chapters. Overall, this will be a very useful book as a reference for researchers and instructors, advanced undergraduates and graduate students who need to learn modern numerical computation, data analysis, and graphical presentation techniques.' Trevor Sears, Stony Brook University'The ability to write code is becoming an essential skill for chemistry students. Python is widely used in chemistry research and is increasingly taught in undergraduate courses, but it has lacked a comprehensive textbook tailored to chemistry students. Python for Chemists addresses this need by providing detailed coverage of the basics of the Python language and presenting a range of practical examples across the standard chemistry syllabus. This book will be useful for undergraduate and graduate students interested in learning and using Python in their studies and research and for instructors looking to teach Python in a chemistry context.' Benjamin J. Morgan, University of BathTable of Contents1. Introduction; 2. Basic Python usage; 3. Strings; 4. Lists and loops; 5. Comparisons and flow control; 6. Functions; 7. Data structures; 8. File input/output; 9. Basic numpy; 10. Graph plotting with Matplotlib; 11. The steady-state approximation; 12. Liquid-vapour equilibrium; 13. Jupyter notebook; 14. LaTeX; 15. Chemistry databases and file formats; 16. More NumPy and Matplotlib; 17. Thermodynamic cycles; 18. Vectors, matrices and linear algebra; 19. Linear least squares fitting I; 20. Linear least squares fitting II; 21. Numerical integration; 22. Optimization with scipy.optimize; 23. Vibrational spectroscopy; 24. The morse oscillator; 25. Solving ordinary differential equations; 26. The oregonator; 27. Root-finding with scipy.optimize; 28. Rotational spectroscopy; 29. Peak finding; 30. Fitting the vibrational spectrum of CO; 31. pandas; 32. Simulating a powder diffraction spectrum; 33. The Hückel approximation; 34. Nonlinear fitting and constrained optimization; 35. SymPy; 36. Molecular orbital theory for H2+; 37. Approximations of the helium atom electronic energy; 38. Computational chemistry with Psi4 and Python; 39. Atomic structure; 40. Solutions.

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Book SynopsisThe aim of this book is to relate fluid flows to chemical reactions. It focuses on the establishment of consistent systems of equations with their boundary conditions and interfaces, which allow us to model and deal with complex situations.Chapter 1 is devoted to simple fluids, i.e. to a single chemical constituent. The basic principles of incompressible and compressible fluid mechanics, are presented in the most concise and educational manner possible, for perfect or dissipative fluids. Chapter 2 relates to the flows of fluid mixtures in the presence of chemical reactions. Chapter 3 is concerned with interfaces and lines. Interfaces have been the subject of numerous publications and books for nearly half a century. Lines and curvilinear media are less known Several appendices on mathematical notation, thermodynamics and mechanics methods are grouped together in Chapter 4.This summary presentation of the basic equations of simple fluids, with exercises and their solutions, as well as those of chemically reacting flows, and interfaces and lines will be very useful for graduate students, engineers, teachers and scientific researchers in many domains of science and industry who wish to investigate problems of reactive flows. Portions of the text may be used in courses or seminars on fluid mechanics.Table of ContentsPreface xiii List of the Main Symbols xv Chapter 1. Simple Fluids 1 1.1. Introduction 1 1.2. Key elements in deformation theory – Lagrangian coordinates and Eulerian coordinates 2 1.2.1. Strain rates 2 1.2.2. Lagrangian coordinates and Eulerian coordinates 7 1.2.3. Trajectories, stream lines, emission lines 8 1.3. Key elements in thermodynamics Reversibility, irreversible processes: viscosity, heat conduction 9 1.3.1. Thermodynamic variables, definition of a system, exchanges, differential manifold of equilibrium states, transformation 9 1.3.2. Laws of thermodynamics 11 1.3.3. Properties of simple fluids at equilibrium. 14 1.4. Balance equations in fluid mechanics. Application to incompressible and compressible perfect fluids and viscous fluids 18 1.4.1. Mass balance 18 1.4.2. Concept of a particle in a continuous medium: local state 19 1.4.3. Balance for the property F 20 1.4.4. Application to volume, to momentum and to energy 22 1.4.5. Entropy balance and the expression of the rate of production of entropy 23 1.4.6. Balance laws for discontinuity 25 1.4.7. Application to incompressible perfect fluids 26 1.4.8. Application to dissipative fluids 31 1.5. Examples of problems with 2D and 3D incompressible perfect fluids 32 1.5.1. Planar 2D irrotational flows: description in the complex plane of steady flows 32 1.5.2. 3D irrotational flows of incompressible perfect fluids: source, sink, doublet 36 1.5.3. Rotational flows of incompressible perfect fluids 41 1.6. Examples of problems with a compressible perfect fluid: shockwave, flow in a nozzle, and characteristics theory 44 1.6.1. General theorems 44 1.6.2. Propagation of sound in an ideal gas 44 1.6.3. Discontinuities 46 1.6.4. Unsteady characteristics 47 1.6.5. Steady normal shockwave: Hugoniot and Prandtl relations 48 1.6.6. Flow in a de Laval nozzle 49 1.6.7. Simple wave 53 1.7. Examples of problems with viscous fluids 56 1.7.1. General equations 56 1.7.2. Incompressible viscous fluid 57 1.7.3. Flow of a compressible dissipative fluid: structure of a shockwave 61 1.8. Exercises 64 1.8.1. Exercises in kinematics (section 1.2) 64 1.8.2. Exercises in thermodynamics (section 1.3). 67 1.8.3. Exercises for the balance equations in fluid mechanics (section 1.4) 68 1.8.4. Examples of problems with 2D and 3D incompressible perfect fluids (section 1.5) 70 1.8.5. Examples of problems with a compressible perfect fluid (section 1.6) 74 1.8.6. Examples of problems with viscous fluids (section 1.7) 77 1.9. Solutions to the exercises 79 1.9.1. Solutions to the exercises in kinematics. 79 1.9.2. Solutions to the Exercises in thermodynamics 83 1.9.3. Solutions to the exercises for the balance of equations in fluid mechanics 88 1.9.4. Solutions to the examples of problems with 2D and 3D incompressible perfect fluids 89 1.9.5. Solutions to the examples of problems with a compressible perfect fluid 93 1.9.6. Solutions to the examples of problems with viscous fluids 95 Chapter 2. Reactive Mixtures 101 2.1. Introduction 101 2.2. Equations of state 103 2.2.1. Definition of the variables of state of a mixture 103 2.2.2. Thermodynamic properties of mixtures 108 2.2.3. Reactive mixture 118 2.2.4. Other issues relating to the thermodynamics of mixtures 123 2.3. Balance equations of flows of reactive mixtures 124 2.3.1. Balance of mass of the species j and overall balance of mass 124 2.3.2. General balance equation of a property F. 127 2.3.3. Momentum balance 129 2.3.4. Energy balance 129 2.3.5. Balance relations in a discrete system. 132 2.3.6. Entropy balance in a continuum 137 2.3.7. Balance equations at discontinuities in continuous media 140 2.4. Phenomena of transfer and chemical kinetics 142 2.4.1. Introduction 142 2.4.2. Presentation of the transfer coefficients by linear TIP 143 2.4.3. Other presentations of the transfer coefficients 147 2.4.4. Elements of chemical kinetics 152 2.5. Couplings 155 2.5.1. Heat transfer and diffusion 155 2.5.2. Shvab-Zeldovich approximation 158 Chapter 3. Interfaces and Lines 163 3.1. Introduction 163 3.1.1. Interfaces 163 3.1.2. Lines 165 3.2. Interfacial phenomena 166 3.2.1. General aspects 166 3.2.2. General form of an interfacial balance law 168 3.2.3. Constitutive laws for interfaces whose variables directly satisfy the classical equations in thermostatics and in 2D-TIP 173 3.2.4. Constitutive laws for interfaces deduced from classical thermostatics and 3D-TIP. Stretched flame example 177 3.2.5. Interfaces manifesting resistance to folding 179 3.2.6. Numerical modeling 179 3.2.7. Interfaces and the second gradient theory. 182 3.2.8. Boundary conditions of the interfaces 185 3.2.9. Conclusion 185 3.3. Solid and fluid curvilinear media: pipes, fluid lines and filaments 186 3.3.1. General aspects 186 3.3.2. Establishing the balance equations in a curvilinear medium. 188 3.3.3. Simplified theories 209 3.3.4. Triple line and second gradient theory 216 3.3.5. Conclusion 220 3.4. Exercises 222 3.4.1. Exercises regarding solid curvilinear media 222 3.4.2. Exercises regarding fluid curvilinear media 222 3.5. Solutions to the exercises 223 3.5.1. Solutions to exercises regarding solid curvilinear media. 223 3.5.2. Solutions to the exercises regarding fluid curvilinear media 225 APPENDICES 229 Appendix 1. Tensors, Curvilinear Coordinates, Geometry and Kinematics of Interfaces and Lines 231 A1.1. Tensor notations 231 A1.1.1. Tensors and operations on tensors 231 A1.2. Orthogonal curvilinear coordinates. 234 A1.2.1. General aspects 234 A1.2.2. Curl of a vector field 236 A1.2.3. Divergence of a vector field 237 A1.2.4. Gradient of a scalar 238 A1.2.5. Laplacian of a scalar 238 A1.2.6. Differentiation in a curvilinear basis 238 A1.2.7. Divergence of a second order tensor 239 A1.2.8. Gradient of a vector 239 A1.2.9. Cylindrical coordinates and spherical coordinates 240 A1.3. Interfacial layers 242 A1.3.1. Prevailing directions of an interfacial medium 242 A1.3.2. Operators of projection for interfaces 244 A1.3.3. Surface gradients of a scalar field 245 A1.3.4. Curvature vector of a curve 245 A1.3.5. Normal and tangential divergences of a vector field 246 A1.3.6. Extension of surface per unit length 246 A1.3.7. Average normal curvature of a surface 247 A1.3.8. Breakdown of the divergence of a vector field 248 A1.3.9. Breakdown of the Laplacian of a scalar field 249 A1.3.10. Breakdown of the divergence of a second order tensor 249 A1.3.11. Projection operators with the intrinsic definition of a surface 252 A1.3.12. Comparison between the two descriptions 253 A1.4. Curvilinear zones 254 A1.4.1. Presentation 254 A1.4.2. Geometry of the orthogonal curvilinear coordinates 256 A1.4.3. Projection operators and their consequences 257 A1.5. Kinematics in orthogonal curvilinear coordinates 260 A1.5.1. Kinematics of interfacial layers 260 A1.5.2. Kinematics of curvilinear zones 266 A1.5.3. Description of the center line 269 Appendix 2. Additional Aspects of Thermostatics 277 A2.1. Laws of state for real fluids with a single constituent 277 A2.1.1. Diagram of state for a pure fluid 277 A2.1.2. Approximate method to determine the thermodynamic functions 278 A2.1.3. Van der Waals fluid 279 A2.1.4. Other laws for dense gases and liquids 279 A2.2. Mixtures of real fluids 280 A2.2.1. Mixture laws for a real mixture 280 A2.2.2. Expression of the free energy of a real mixture 281 Appendix 3. Tables for Calculating Flows of Ideal Gas ƒ× ƒ­1.4 283 A3.1. Calculating the parameters in continuous steady flow (section 1.6.6.2) 286 A3.2. Formulae for steady normal shockwaves 288 Appendix 4. Extended Irreversible Thermodynamics. 289 A4.1. Heat balance equations in a non-deformable medium in EIT 290 A4.2. Application to a 1D case of heat transfer 293 A4.3. Application to heat transfer with the evaporation of a droplet 296 A4.3.1. Reminders about evaporating droplets 296 A4.3.2. Evaporating droplet with EIT. 300 A4.4. Application to thermal shock 302 A4.4.1. Presentation of the problem and solution using CIT 302 A4.4.2. Thermal shock and EIT 303 A4.4.3. Application of the second order approximation into two examples of thermal shock 305 A4.5. Outline of EIT 307 A4.6. Applications and perspectives of EIT 310 Appendix 5. Rational Thermodynamics 313 A5.1. Introduction 313 A5.2. Fundamental hypotheses and axioms 314 A5.2.1. Basic hypotheses 314 A5.2.2. Basic axioms 316 A5.3. Constitutive laws 318 A5.4. Case of the reactive mixture 320 A5.4.1. Principle of material frame indifference 320 A5.4.2. Constitutive laws for a reactive mixture 321 A5.5. Critical remarks 324 Appendix 6. Torsors and Distributors in Solid Mechanics 325 A6.1. Introduction 325 A6.1.1. Torsor 325 A6.1.2. Distributor 325 A6.1.3. Power 326 A6.2. Derivatives of torsors and distributors which depend on a single position parameter 326 A6.2.1. Derivative of the velocity distributor 327 A6.2.2. Derivative of the tensor of forces 328 A6.3. Derivatives of torsors and distributors dependent on two positional parameters 328 A6.3.1. Expression of the velocity distributor 329 A6.3.2. Derivative of the velocity distributor 329 Appendix 7. Virtual Powers in a Medium with a Single Constituent 331 A7.1. Introduction 331 A7.2. Virtual powers of a system of n material points 332 A7.3. Virtual power law 333 A7.4. The rigid body and systems of rigid bodies 333 A7.4.1. The rigid body 333 A7.4.2. System of rigid bodies, concept of a link 334 A7.5. 3D deformable continuous medium 335 A7.5.1. First gradient theory 335 A7.5.2. A 3D case of perfect internal linkage: the incompressible perfect fluid 337 A7.5.3. Second gradient theory 337 A7.6. 1D continuous deformable medium 338 A7.6.1. First gradient theory 338 A7.6.2. A 1D case of perfect internal linkage: perfectly flexible and inextensible wires 340 A7.7. 2D deformable continuous medium 340 Bibliography 343 Index 355

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