(Created 2010-07-25.)

MOLECULAR INTERACTIONS AND DYNAMICS | KFK090 |

**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.

*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.

*Skills and abilities*

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.

**Literature**

For K, N and Pi:

Jönsson, B: Kompendium 1 och 2 i Molekylär växelverkan och dynamik. Biofysikalisk kemi 2011.

For B:

Dill, K and Bromberg, S: Molecular driving forces. Statistical thermodynamics in Chemistry and Biology. Taylor & Francis Inc 2002. ISBN: 0815320515.