Umbrella Sampling Simulations of Carbon Nanoparticles Crossing Immiscible Solvents
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DOI: 10.3390/molecules27030956
Abstract: We use molecular dynamics to compute the free energy of carbon nanoparticles crossing a hydrophobic–hydrophilic interface. The simulations are performed on a biphasic system consisting of immiscible solvents (i.e., cyclohexane and water). We solvate a… read more here.
Keywords: carbon; umbrella sampling; immiscible solvents; carbon nanoparticles ... See more keywords