Document Type


Date of Award


Degree Name

Master of Science in Chemistry - (M.S.)


Chemistry and Environmental Science

First Advisor

Shakib, Farnaz A.

Second Advisor

Eberhart, Michael Scott

Third Advisor

Champagne, Pier Alexandre


Fossil fuel usage has been related to several concerns about the environment and human health. One of these concerns is related to fuels containing Organic Sulfur Compounds (OSCs) which upon burning produce hazardous compounds such as SO2 which contributes to acid rain and affects respiratory health. Removal of these OSCs is an important field of study as it can prevent the production of SOx compounds. One technique to remove OSCs is Adsorptive Desulfurization (ADS) in which Metal Organic Frameworks (MOFs) are potential candidates to be used as adsorbents. Two archetypal MOFs, HKUST-1 and Cu3HHTP2, are studied here for the application in ADS utilizing Molecular Dynamics (MD) simulations with DL_POLY Quantum software package. The BTW force field was modified for reliable simulation of HKUST-1 and a custom-made force field is used for Cu3HHTP2 while focusing on methyl mercaptan as an example of an OSC for ADS. The overall results shows a direct relationship between the concentration of methyl mercaptan and the probability of adsorption. However, neither of the two MOFs are appropriate for ADS of methyl mercaptan at low concentrations which could relate to methyl mercaptan's preference to fill the voids within the pores first before interacting with the MOFs. At high concentrations, HKUST-1 becomes a favorite adsorbent due to the interaction between sulfur atom of the adsorbate and open metal sites of the adsorbent.



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