Working Group 2

Molecular Motion in Confined Systems

Deals with the testing and application of computational methods addressing confined molecular motion in large structures, including molecular cages, surfaces, and interfaces, combined with experimental characterizations. The meeting will cover the following topics related to the goals of the Action:

1) High-level ab initio calculations and grand-canonical Monte Carlo simulations for studying gas-surface and gas-gas interactions in microporous adsorbents. Testing and application of computational methods addressing confined molecular motion in large structures including molecular cages, surfaces, and interfaces, combined with experimental characterizations. The selection and design of improved materials for gas storage and adsorptive separation requires accurate determination of thermodynamic functions and reliable prediction of (co-)adsorption isotherms. The goal is not only the development of new materials and characterization of their adsorption properties but also benchmarking existing computational methods.

2) Molecular Dynamics of biomolecules in confined environments. New protocols to study the effect of the molecular crowding on the structure and dynamics of biological macromolecules (nucleic acids and proteins) and small binders found in the living cells by using quantum and classical approaches will be presented.  Assessing the effects of confinement on nucleic acids is of fundamental importance in many processes: from understanding the highly packed organization of the genetic material in the cell nucleus to gene delivery.

3) Quantum dynamics, spectroscopy, and reactivity of molecules interacting with electromagnetic fields. Apart from molecular structures, confinement may also be achieved by electromagnetic fields. An example are optical cavities, where molecules may become trapped, which gives rise to exciting possibilities of controlled probing of single molecules.  Interaction with electromagnetic fields often induces complicated coupled nuclear-electronic motion, the understanding of which requires the development of accurate and efficient methods for nonadiabatic dynamics.