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Project
Force field development for host-guest interactions and framework dynamics of nanoporous materials
Force fields are the most efficient molecular models to simulate guest molecules in a nanoporous framework. The aim of this project is to advance
the theoretical tools for the construction of more accurate force fields, and to use these models to study the guest molecules in metal-organic frameworks and template molecules in
the pre-nucleation phase of zeolite synthesis.
Date:1 Oct 2009 → 30 Sep 2015
Keywords:model development, force fields, nanoporous materials
Disciplines:Quantum physics, Astronomy and space sciences, Mathematical physics, Applied mathematics in specific fields, Classical physics, Atomic and molecular physics, Materials physics