Abstract: “Modern wastewater treatment procedure often results in the creation of halogenated methanes and other disinfection byproducts (DBP). Many of these, namely chloroform and dichloromethane, are known carcinogens, and their removal from municipal water supply is paramount to public safety. Many techniques have been developed to combat this issue, such as the widespread use of activated carbon as an adsorbent. This method is effective, but the nature of the adsorptive interaction is largely understudied. In this study, the adsorption of all chlorine, bromine, and iodine derivatives of methane to a model graphenic structure, circumcoronene, are studied relative to unaltered methane. This adsorption was studied computationally, considering potential starting and final conformers to approximate realistic adsorption at standard temperature.”
East Central IL ACS Undergraduate Research Conference
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Very nice work also very well presented. More of a technical question here: What software tools did you use in this study? Did you use commercial software, gnu software, in-house-developed software, or a mixture of them?
We used Gaussian for most of it, but we also used a free program called molclus for ruling out conformations. Of course there was some in-house programming, but that was more for collecting data than actually running the simulations.
Hi Ryan, nice poster! I enjoyed your graphics. This is more of a big picture questions, but do your results agree with any experimental observations in literature? If so, I am curious about how they compare even if it is not exactly the same model system. Thanks!
From what we were able to find in the literature, these values should had a relatively tight deviation, which is debatable for this data. The plain Gibbs values were all negative, which is consistent with the literature.
Nice poster and like visual graphics / color choices, and liked your presentation! So for considering I vs Cl, you focused on partial charge / polarity, but if using graphene could also be seeing some sort other sort of interaction, such as p (or d) orbital – pi orbital interactions?
Absolutely, this is definitely something to consider for the future. In fact, we are working on describing the critical points between the surface and the adsorbent, which we can then separate into the different orbitals per their contributions.