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Project: Multi-scale modeling of nano-porous materials for the petrochemical industry.

project duration
01-JAN-09 – 31-DEC-11
abstract
The main objective of this project is the application of both ab initio quantum chemical methods and classical force fields to understand the properties and synthesis of new nano-porous materials for the petrochemical industry. Because of the large number of atoms that should be treated accurately for such materials as the complexity of the synthesis conditions, this objective is currently just beyond the limit of what is computationally feasible.