Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
Results
Showing 1 to 1 of 1 for “"grand canonical Monte Carlo simulations (GCMC)"”.
-
Computational Study of Metal-Organic Frameworks for Gas Adsorption Applications
… this thesis focuses on two methods: molecular simulations (especially grand canonical Monte Carlo simulations (GCMC)) and machine learning (ML). The objectives of this thesis are therefore to illustrate the applications of these techniques for gas adsorption and how they complement experimental …