Research Explorer

Project

Force field development for host-guest interactions and framework dynamics of nanoporous materials

Code
3E021309
Duration
01 October 2009 → 30 September 2015
Funding
Regional and community funding: Special Research Fund, Research Foundation - Flanders (FWO)
Research disciplines
  • Natural sciences
    • Applied mathematics in specific fields
    • Astronomy and space sciences
    • Atomic and molecular physics
    • Classical physics
    • Materials physics
    • Mathematical physics
    • Quantum physics
Keywords
model development force fields nanoporous materials
 
Project description
 

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.