ProfessorErich Muller

My research is centered on molecular modelling of fluids. In particular,

a) The use of molecular simulation to predict the properties of fluids. We deal with equilibrium and non-equilibrium MD for homogeneous fluids and interfacial (solid-fluid) systems.

b) The development of coarse-grained intermolecular potentials linking directly equations of state and macroscopic thermophysical properties to molecular parameters ( see Bottled SAFT )

c) Employing Machine Learning as a tool to enhance molecular simulations ( e.g. developing potentials, predicting thermophysical properties)

We are currently working on the in-silico (computer) design of sustainable fluids. Some examples of current research lines are:

- The development of "green" sugar-based surfactants, such as Alkyl-polyglucosides ( APG's). These surfactants can be syntheized from biomass and are non-toxic and recyclable.
- The removal of "forever chemicals" from drinking and waste water. These chamicals, typically per- and polyfluoroalkyl substances (PFAS) can be harmful even at concentrations of one par per billion. We are developing molecular models of adsorbents for their effective removal
- We have been using Machine Learning models to replace theories of fluids. Specifically, equations of state for the prediction of volumetric and transport properties based on data sets produced by molecular dynamics. Our models resolve the statistical mechanics of fluids directly.
- The computer-aided design of thermal fluids for cooling computer servers, electric vehicles, etc.
- The behaviour of fluids in confinement, specifically shale oils in ultra confinement.
- We use coarse-grained simulations to perform ultra-large simulations of surfactant behaviour, inlcuding micellization and liquid crystal phases
- We are developing novel ways of storing hydrogen in the form of clathrates ( hydrates) confined in nanoporous materials. Thsi form of hydrogen storage is, at the moment, the most promising alternative for small scale storage of hydrogen, leading to the plausibel deployment of this energy carrier.

Our research is closely linked to industrial applications, and as such we are funded both by companies and research councils.

We welcome applications from excellent and enthusiastic students from all over the world! Feel free to get in touch to learn about possible vacancies.