Research Explorer

Project

Advanced Molecular Dynamics simulations for a full characterization of mechanical properties of metal-organic frameworks
Code
3F020414
Duration
01 October 2014 → 30 September 2018
Funding
Regional and community funding: Special Research Fund, Research Foundation - Flanders (FWO)
Research disciplines
  • Natural sciences
    • Statistical mechanics, structure of matter
    • Statistical physics
    • Thermodynamics
    • Phase transformations
    • Thermodynamics
    • Statistical mechanics
Keywords
Molecular simulations molecular dynamics
 
Project description

Metal-organic frameworks (MOFs) are suitable for a multitude of applications, such as gas storage and separation. Some MOFs may undergo structural deformations. In this project, a framework for Molecular Dynamics simulations of MOFs under an external anisotropic stress will be set up and implemented, enabling the computational screening and guided design of MOFs with exceptional mechanical properties.