E-Book, Englisch, 330 Seiten
Satoh Introduction to Practice of Molecular Simulation
1. Auflage 2010
ISBN: 978-0-12-385149-9
Verlag: Elsevier Science & Techn.
Format: EPUB
Kopierschutz: 6 - ePub Watermark
Molecular Dynamics, Monte Carlo, Brownian Dynamics, Lattice Boltzmann and Dissipative Particle Dynamics
E-Book, Englisch, 330 Seiten
ISBN: 978-0-12-385149-9
Verlag: Elsevier Science & Techn.
Format: EPUB
Kopierschutz: 6 - ePub Watermark
This book presents the most important and main concepts of the molecular and microsimulation techniques. It enables readers to improve their skills in developing simulation programs by providing physical problems and sample simulation programs for them to use. - Provides tools to develop skills in developing simulations programs - Includes sample simulation programs for the reader to use - Appendix explains Fortran and C languages in simple terms to allow the non-expert to use them
Autoren/Hrsg.
Weitere Infos & Material
1;Front Cover;1
2;Introduction to Practice of Molecular Simulation;4
3;Copyright Page;5
4;Contents;6
5;Preface;10
6;Chapter 1 Outline of Molecular Simulation and Microsimulation Methods;12
6.1;1.1 Molecular Dynamics Method;12
6.2;1.2 Monte Carlo Method;22
6.3;1.3 Brownian Dynamics Method;26
6.4;1.4 Dissipative Particle Dynamics Method;30
6.5;1.5 Lattice Boltzmann Method;35
7;Chapter 2 Outline of Methodology of Simulations;40
7.1;2.1 Initial Positions;40
7.2;2.2 Initial Velocities;46
7.3;2.3 Reduction Methods of Computation Time;50
7.4;2.4 Boundary Conditions;54
8;Chapter 3 Practice of Molecular Dynamics Simulations;60
8.1;3.1 Diffusion Phenomena in a System of Light and Heavy Molecules;60
8.2;3.2 Behavior of Rod-like Particles in a Simple Shear Flow;74
9;Chapter 4 Practice of Monte Carlo Simulations;116
9.1;4.1 Orientational Phenomena of Rod-like Particles in an Applied Magnetic Field;116
9.2;4.2 Aggregation Phenomena in a Dispersion of Plate-like Particles;145
10;Chapter 5 Practice of Brownian Dynamics Simulations;184
10.1;5.1 Sedimentation Phenomena of Lennard-Jones Particles;184
10.2;5.2 Specification of Problems in Equations;184
10.3;5.3 Brownian Dynamics Algorithm;185
10.4;5.4 Parameters for Simulations;187
10.5;5.5 Results of Simulations;187
10.6;5.6 Simulation Program;190
11;Chapter 6 Practice of Dissipative Particle Dynamics Simulations;198
11.1;6.1 Aggregation Phenomena of Magnetic Particles;198
11.2;6.2 Specification of Problems in Equations;198
11.3;6.3 Parameters for Simulations;204
11.4;6.4 Results of Simulations;205
11.5;6.5 Simulation Program;208
12;Chapter 7 Practice of Lattice Boltzmann Simulations;230
12.1;7.1 Uniform Flow Around a Two-Dimensional Circular Cylinder;230
12.2;7.2 Specification of Problems in Equations;231
12.3;7.3 Boundary Conditions;232
12.4;7.4 Various Treatments in the Simulation Program;234
12.5;7.5 Nondimensionalization of the Basic Equations;237
12.6;7.6 Conditions for Simulations;238
12.7;7.7 Results of Simulations;238
12.8;7.8 Simulation Program;242
13;Chapter 8 Theoretical Background of Lattice Boltzmann Method;266
13.1;8.1 Equilibrium Distribution;266
13.2;8.2 Navier–Stokes Equation;282
13.3;8.3 Body Force;286
13.4;8.4 Boundary Conditions;288
13.5;8.5 Force and Torque Acting on Particles;293
13.6;8.6 Nondimensionalization;294
14;Appendix 1: Chapman–Enskog Expansion;296
15;Appendix 2: Generation of Random Numbers According to Gaussian Distribution;302
16;Appendix 3: Outline of Basic Grammars of FORTRAN and C Languages;304
17;Appendix 4: Unit Systems of Magnetic Materials;328
18;How to Acquire Simulation Programs;330
19;References;332
