Course syllabus
Molekylär växelverkan och dynamik
Molecular Interactions and Dynamics
KFK090, 7,5 credits, G2 (First Cycle)
Valid for: 2012/13
Decided by: Education Board 2
Date of Decision: 2012-04-04
General Information
Main field: Technology.
Compulsory for: K2
Elective for: N4-nbm, N4-m, Pi4, Pi4-bs, Pi4-bm
Language of instruction: The course will be given in Swedish
Aim
- The aim with this course is to give the students knowledge
about the connection between the intermolecular interactions in a
macroscopic system and the static and dynamic properties of the
system.
Learning outcomes
Knowledge and understanding
For a passing grade the student must
- Understand the statistical background to the Boltzmann
distribution law.
- Be able to describe and classify the different molecular
properties responsible for the intermolecular interaction.
- Be able to use the different models presented in the course to
describe the following phenomena. Phase transitions, miscibility
gaps, azeotropes, partition coefficients between different media,
the nonideal behaviour of ionic solutions.
- Be able to describe the most important parts of the kinetic
theory of gases.
- Be able to give a molecular explanation to the transport
phenomena diffusion.
Competences and skills
For a passing grade the student must
Be able to use the Boltzmann distribution law.
- Be able to calculate Cp, U and S for an ideal diatomic gas by
statistic thermodynamics.
- Be able to calculate the second virial coefficient for a real
gas from the interaction profile between the molecules in the
gas.
- Be able to determine the electrostatic interaction between the
charges in two charge distributions.
- Be able to estimate the mean interaction between two charge
distributions, described by their mono and dipol moments, as a
function of temperature and the mutual distance between the two
distributions.
- Be able to use the Bragg-Williams model to estimate the
thermodynamic effects caused by the molecular mixing in a
solution.
- Be able to use the Debye-Hückel equation to estimate the
activity coefficients for different ions in a solution.
- Be able to calculate how the molecular velocity distribution in
a gas depends on the parameters temperature and molecular
mass.
- Be able to estimate the mean square distance a molecule is
transported in a diffusion process as a function of time.
- Be able to use the different scientific terms that are
presented in the course.
Judgement and approach
For a passing grade the student must
- Know the validity of the different models presented in the
course.
Contents
The course consists of two parts: Interaction and structure (
approx. 80% of the course) and Molecular dynamics (approx. 20% of
the course).
The first part of the course shows how intermolecular
interaction gives rise to structure on a microscopic and mesoscopic
level as well as giving a qualitative explanation of and an ability
to predict macroscopic properties. This presents a molecular
explanation to much of phenomenological thermodynamics. This part
of the course consists of three main sections: (1) classical
electrostatics and intermolecular interactions, (2) statistical
thermodynamics with applications to adsorption, liquids and
solutions of electrolytes, and (3) molecular simulation
methods.
The other part of the course treats molecular motion in gases
(kinetic gas theory) and liquids (diffusion) and thereby presents
the molecular basis for macroscopic transport processes.
Examination details
Grading scale: TH
Assessment: The final grade is based on a written exam in the end of the course. Laboratory practicals must also be completed.
Admission
Required prior knowledge: FMAA01 Calculus in One Variable, FMA420 Linear Algebra, KFK08 Thermodynamics.
The number of participants is limited to: No
The course overlaps following course/s: KFKA05, KFKF01
Reading list
- Jönsson, B: Kompendium 1 och 2 i Molekylär växelverkan och dynamik. Biofysikalisk kemi 2011.
Contact and other information
Course coordinator: Bengt Jönsson, Bengt.Jonsson@bpc.lu.se
Course homepage: http://www.cmps.lu.se/bpc/teaching/