Water in Confined Geometries: Correlating High Resolution X-Ray Diffraction with Molecular Dynamics Simulation Data

DASHH Doctoral Researcher: Lars Dammann

Supervisors: Prof. Patrick Huber (DESY, TUHH), Dr. Oliver Seeck (DESY), Prof. Robert Meißner (TUHH)

Understanding the effects of confinement on matter is important for many natural processes and technological applications. This project will study water in the liquid and solid phases confined in silica nanopores. To this end, a model system will be set up to perform imbibition studies using molecular dynamics simulations. An algorithm based on the principle of maximum relative entropy will be developed to bias the simulations with results from X-ray diffraction measurements. This algorithm can then be used to study ice in silica nanopores simulated with a custom trained neural network potential.