Influence of nuclear quantum effects on the static and dynamic properties of protic molecules in nanoporous materials

Nanoporous materials, including zeolites and metal-organic frameworks (MOFs), make up a class

of materials characterized by exceptional chemical and physical properties. Their use in various

applications ranging from catalysis and selective adsorption to gas storage or separation –or the

promise they hold within that matter, drives the necessity of a thorough understanding of their

properties at the most fundamental level. Many processes within these materials are known to be

affected by the specific loading pattern with water. However, to date, simulations mimicking these

conditions rely on serious approximations where the nuclei are treated as classical particles,

despite of the fact that nuclear quantum effects (NQEs) are believed to influence to a large extent

the behavior of protic molecules in confinement. Within this project we wish to take a serious leap

forward on the fundamental level by rigorously including NQEs using path integral based

molecular dynamics simulations. Recent theoretical and computational developments have now

opened the perspective for simulating water and small alcohols in materials of industrial

relevance. This project should result in a proper understanding of structural properties and proton

conductivity within zeolites and MOFs.