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Molecular simulations of diffusion in zeolites. 4490 project, 2009

Diffusion of aromatic compounds in zeolites is significant in petrochemical industry since zeolites are used as catalysts in petrochemical processes. The diffusion in zeolites is also a challenging problem in simulations. The zeolite that will be studied is composed out of oxygen and silicon atoms and it is penetrated by zig-zag and straight channels that intersect. Diffusion takes place along these channels. The challenge in simulations arises from the fact that the free energy profile of the diffusion process along the channels involves several barriers.

Estimation of free energies of binding and changes in conformation by molecular simulations. 4490 project, 2009

The free energy of binding of two molecules is defined as the free energy difference between these molecules in the bound and the free, unbound state. This quantity can be determined experimentally through the measurement of binding constants using for instance BIAcore or microcalorimetry techniques. In simulations several schemes that involve statistical mechanics and reaction paths have been devised in order to compute free energy differences.

Molecular simulations of the disintegration of charged droplets in the presence of macromolecules. 4490 project, 2009

Highly charged liquid droplets that contain solvent and excess of ions of the same sign are ubiquitous in aerosol and atmospheric chemistry, electrospray methods, as well as in technologies such as inkjet-printing and air-purification processes. In analytical chemistry techniques, electrospray methods are coupled to mass spectrometry (ESMS). Electrospray mass spectrometry is often used for the detection of macromolecules such as polypeptides or proteins in solution.

Fourth-year research projects


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