Umbrella Sampling Simulations of Carbon Nanoparticles Crossing Immiscible Solvents

Umbrella Sampling Simulations of Carbon Nanoparticles Crossing Immiscible Solvents

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 carbon nanoparticle into the cyclohexane layer a...

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Bibliographic Details
Main Author: Anastasios Gotzias
Format: Article
Language:English
Published: MDPI AG 2022-01-01
Series:Molecules
Subjects:
free energy
molecular dynamics
graphene
carbon nanocones
Online Access:https://www.mdpi.com/1420-3049/27/3/956

Internet

https://www.mdpi.com/1420-3049/27/3/956

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