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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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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8837927/ https://www.ncbi.nlm.nih.gov/pubmed/35164220 http://dx.doi.org/10.3390/molecules27030956 |