The theoretical determination of transport and equilibrium
properties of fluids of interest for process and energy engineering is
currently focused on the application and further development of molecular dynamics (MD)
simulations. Here, available molecular models in the form of force
fields are used, but also modified and tested regarding their
transferability within specific substance families. The application of
MD simulations helps to identify and quantify structure-property
relationships which can be used in a next step for the development of
prediction methods for specific properties and fluid classes. This
development always implies the challenge of keeping the balance between a
good applicability in engineering practice and the necessary accuracy. Furthermore, the modeling of heat-transfer processes, e.g., for condensation on plain and finned tubes is part of this research area.