IDENTIFYING DATA 2007_08
Subject Code 205141210
Study programme
Enginyeria Ambiental (2006)
 Cycle 2nd
Descriptors Credits Type Year Period
3 Optativa Only annual
Language
Department Enginyeria Mecànica
Enginyeria Química
Coordinator
MACKIE -, ALLAN DONALD
 E-mail allan.mackie@urv.cat
Lecturers
MACKIE -, ALLAN DONALD
Web
General description and relevant information The final goal is that the PhD student gets familiar with the new modelling procedures, with a multidisciplinar facet, which can be applied to different research lines.

Competences
Type A Code Competences Specific
  Common
  Professional
  Research
  AR2 L’excel•lència en l’estudi i coneixement de l’àmbit de recerca escollit.
  AR3 La realització de recerques bibliogràfiques exhaustives en temes altament especialitzats.
  AR5 La presentació de resultats en format de literatura científica, d’acord amb els estàndards comunament acceptats.
  AR6 L’avaluació crítica de resultats de recerca, pròpia o aliena.
Type B Code Competences Transversal
  Common
  BC2 Flexibilitat. Disponibilitat per a l’adaptació en ambients canviants.
  BC3 Treballar autònomament amb iniciativa.
  BC4 Resoldre problemes de manera efectiva.
  BC5 Transferibilitat. Aplicar coneixements i habilitats en entorns nous o no familiars i en contextos multidisciplinars relatius a la seva àrea específica.
  BC6 Actuar amb un esperit crític i responsable.
  BC10 Assertivitat. Comunicar de manera clara i sense ambigüitats tant a audiències expertes com no expertes.
  BC11 Aprendre a aprendre.
Type C Code Competences Nuclear
  Common
  CC1 Domini de l’expressió i la compressió del/s idioma/es estrangers per al desenvolupament professional derivat del curs de postgrau.
  CC2 Ús de les eines específiques de TIC per al desenvolupament professional derivat del curs de postgrau.

Learning aims
Objectives Competences
To provide the student with the basic concepts behind Statistical Thermodynamics with particular emphasis on the aspects relevant to Chemical Engineering. Emphasis will be placed on the topics of non-ideal gases and fluids with a brief mention of molecular simulation techniqued AR2
AR3
AR5
AR6
 BC2
BC3
BC4
BC5
BC6
BC10
BC11
 CC1
CC2

Contents
Topic Sub-topic
Review of classical thermodynamics 1st and 2nd law of thermodynamics
Introduction to statistical thermodynamics The Boltzmann distribution law and statistical mechanics
The partition function and statistical mechanics
The ideal gas Boltzmann statistics
Translational and vibrational partition functions
The “law” of equipartition of energies
Chemical equilibrium in ideal-gas mixtures Equilibrium constants from partition functions
Ideal harmonic solid and black-body radiation Rayleigh-Jeans law
Debye theory of the heat capacity of solids
The third law Nernst heat theory in thermodynamics
Comparison with experiment
The non-ideal gas Virial coefficients
Intermolecular forces
The liquid state Structure of liquids
Equation of state of a liquid
Computer simulation: Monte Carlo and molecular dynamics

Planning
Methodologies  ::  Tests
  Competences (*) Class hours Hours outside the classroom (**) Total hours
Introductory activities
1 0 1
 
Lecture
18 45 63
 
Personal tuition
1 0 1
 
Oral tests
2 10 12
 
(*) On e-learning, hours of virtual attendance of the teacher.
(**) The information in the planning table is for guidance only and does not take into account the heterogeneity of the students.

Methodologies
Methodologies
  Description
Introductory activities General Introduction including a brief review of classical thermodynamics
Lecture Previously read material assigned from the previous class will be treated with a presentation combined with general in-class discussion of the main points

Personalized attention
 
Lecture
Personal tuition
Description
Wednseday and Thursday from 10 to 13 the students can ask questions about the course material in office 319

Assessment
  Description Weight
Lecture Continuous evaluation of the participation during the discussion sessions and assigned activities 50%
Oral tests A selected research article where Statistical Thermodyamics is used will be presented in front of the class during a short talk 50%
 
Other comments and second exam session

Sources of information

Basic

Classical thermodynamics

  • Molecular Thermodynamics of Fluid-Phase Equilibria, J.M. Prausnitz, R. N. Lichtenthaler and E. Gomes de Azevedo, Prentice Hall (1999)
  • Introduction to Chemical Engineering Thermodynamics, J.M. Smith, H.C. van Ness and Abbott, McGraw Hill (1996)
  • Thermodynamics and Its Applications, M. Modell and R.C. Reid Prentice-Hall Inc. (1983)

Statistical Thermodynamics

  • Statistical Mechanics: A Concise Introduction for Chemists, B. Widom, Cambridge University Press (2002)
  • Statistical Thermodynamics, D. A. McQuarrie, University Science Books, (1973)
  • Theory of Simple Liquids, J-P. Hansen and I.R. McDonald, Academia Press, (1991).
Complementary

"Thermodynamics. An advanced textbook for chemical engineers", G. Astarita, Plenum Press, (1989).

"Chemical and Engineering Thermodynamics", S.I. Sandler, John Wiley & Sons, (1989).
Recommendations

Subjects that are recommended to be taken simultaneously
MOLECULAR SIMULATION/205142228