Studying the Early Stage of Zeolite Synthesis using Molecular Simulations

01 January 2016 → 31 December 2018
Regional and community funding: Special Research Fund
Research disciplines
  • Natural sciences
    • Machine learning and decision making
    • High performance computing
    • Modelling and simulation
    • Numerical computation
    • Molecular physics
    • Classical mechanics
    • Classical statics
    • Electrostatics
    • Statistical physics
    • Thermodynamics
    • Classical physics not elsewhere classified
    • Crystallography
    • Dielectrics, piezoelectrics and ferroelectrics
    • Electronic (transport) properties
    • Nanophysics and nanosystems
    • Structural and mechanical properties
    • Condensed matter physics and nanophysics not elsewhere classified
    • Kinetics
    • Phase transformations
    • Thermodynamics
    • Statistical mechanics
    • Quantum physics not elsewhere classified
    • Applied and interdisciplinary physics
    • Computational physics
    • Theory and design of materials
    • Cheminformatics
    • Quantum chemistry
    • Statistical mechanics in chemistry
    • Theoretical and computational chemistry not elsewhere classified
  • Medical and health sciences
    • Biomolecular modelling and design
  • Engineering and technology
    • High performance computing
    • Modelling and simulation
    • Numerical computation
zeolites ionic liquids molecular dynamics
Project description

Zeolites are extensively used in chemical industry as shape-selective catalysts and adsorbents in

novel sustainable technologies. Despite their importance, the rational design of new zeolites

toward specific applications is still very challenging: 218 zeolite framework topologies were

synthesized of which only a small fraction is used at large in industry. Still, millions of hypothetical

zeolites were proposed for which synthesis recipes remain elusive. This discrepancy, which

embodies a huge potential for improved industrial catalysts and adsorbents, stems from the

limited understanding of zeolite synthesis at a molecular scale, especially concerning the role of

water and templating cations. In this project, a new generation of cutting-edge force-field models

will be applied in molecular simulations to obtain a fine-grained insight in the early stage of zeolite

synthesis. Using novel Molecular Dynamics techniques, the preferred topology of the zeolite

precursors will be unveiled. Such insights are valuable for the zeolite synthesis community to

refine synthesis conditions or to explore completely new synthesis routes.