Transport coefficients on the nanoscale

 

Project for Master thesis

 

Transport coefficients on the nanoscale

 

Supervisors: Prof. Dr. Thijs Vlugt (TU Delft) in collaboration with Prof. Dick Bedeaux and Prof. Signe Kjelstrup at NTNU(Trondheim, Norway)

 

Period and duration: Upon mutual consent

 

It is possible to carry on a part of the project in Trondheim, Norway

 

Project:

In recent work [1], we found small size effects in the calculation of thermodynamic properties, like the thermodynamic factor and the molar enthalpy, from molecular dynamics simulations. The dependence of these properties on the system size agreed with the description of the equilibrium thermodynamics of small systems presented by T.H. Hill in the sixties [2]. These results open new ways to better understand how systems behave when their size decreases from bulk systems to the nanoscale. These results were also found to be useful to obtain thermodynamic properties in the large size limit. An important characteristic of these nanoscale systems are large fluctuations in the mass, energy and momentum.

The aim of this project is to calculate the unequal time density-density correlation function as a function of the distance of the small volume elements. Comparing these results with macroscopic predictions it will be possible to obtain the sound velocity, the viscosity and the heat conductivity as a function of the size of the small systems on the nanoscale. A simulation program to do this is available.

1- S.K. Schnell, T.J.H. Vlugt, J-M. Simon, D. Bedeaux, S. KjelstrupChemPhys. Lett. 504, 199 (2011).

2- T.L. Hill, Thermodynamics of Small Systems, Part 1, Benjamin, New York, 1963.

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