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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Detalles Bibliográficos
Autor principal: Gotzias, Anastasios
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8837927/
https://www.ncbi.nlm.nih.gov/pubmed/35164220
http://dx.doi.org/10.3390/molecules27030956

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