Molecular models for fluids / Klaus Lucas.

Format:

Book

Author/Creator:

Lucas, Klaus, author.

Language:

English

Subjects (All):

Fluid dynamics--Mathematical models.

Fluid dynamics.

Physical Description:

1 online resource (xvii, 388 pages) : digital, PDF file(s).

Place of Publication:

Cambridge : Cambridge University Press, 2007.

Language Note:

English

Summary:

This book presents the development of modern molecular models for fluids from the interdisciplinary fundamentals of classical and statistical mechanics, of electrodynamics and of quantum mechanics. The concepts and working equations of the various fields are briefly derived and illustrated in the context of understanding the properties of molecular systems. Special emphasis is devoted to the quantum mechanical basis, since this is used throughout in the calculation of the molecular energy of a system. The book is application oriented. It stresses those elements that are essential for practical model development. The fundamentals are then used to derive models for various types of applications. Finally, equation of state models are presented based on quantum chemically based models for the intermolecular potential energy and perturbation theory. The book is suited for graduate courses in chemical and mechanical engineering, physics and chemistry, but may also, by proper selection, be found useful on the undergraduate level.

Contents:

Foundations

The ideal gas

Excess function models

Equation of state models

Appendix 1 : Fundamental constants and atomic units

Appendix 2 : Stirling's formula

Appendix 3 : Relative probability of a microstate

Appendix 4 : Spherical harmonics, rotation matrices, and clebsch-gordan coefficients

Appendix 5 : Higher-order pertubation terms for the intermolecular potential energy of simple molecules

Appendix 6 : Rules for integration

Appendix 7 : Internal rotation contributions

Appendix 8 : Quasichemical approximation for the degeneracy in a lattice

Appendix 9 : Off-lattice formulation of the quasichemical approximation

Appendix 10 : Combinatorial contribution to the excess entropy in a lattice

Appendix 11 : Integration variables for three-body interactions

Appendix 12 : Multipole perturbation terms for the high-temperature expansion.

Notes:

Title from publisher's bibliographic system (viewed on 05 Oct 2015).

Includes bibliographical references and index.

ISBN:

1-107-16537-7

1-280-75043-X

9786610750436

0-511-26952-8

0-511-27008-9

0-511-26825-4

0-511-32298-4

1-60119-753-5

0-511-61847-6

0-511-26892-0

OCLC:

437176919