Discipline: Chemistry and Chemical Sciences
Subcategory: Chemistry (not Biochemistry)
Michelle Asuquo - Shaw University
Co-Author(s): Richard Overstreet and Brian Dominy, Clemson University, Clemson, SC
Molecular dynamics simulations were conducted using the CHARMM31 potential and TIP3P explicit solvent to model the transport of water molecules through porous graphene monolayers. The graphene membranes where constructed with pore diameters of 0.5, 1.0, 1.5, 2.0, and 2.5nm. Edges of the pore were functionalized with hydrogen to fill unoccupied valences left by the pore creation. Empirical nano- filtration studies conducted by Hern et. al. indicate defect sealed graphene membranes with a pore diameter.Not Submitted
Funder Acknowledgement(s): This work was supported by NSF of Chemistry at Clemson University (Grant No. 1560300).
Faculty Advisor: Dr. Brain Dominy, email@example.com
Role: Computational models