Anisotropy of the water–carbon interaction: molecular simulations of water in low-diameter carbon nanotubes
Abstract
Effective Lennard-Jones models for the water–carbon interaction are derived from existing high-level ab initio calculations of
* Corresponding authors
a
Institut für Mathematik, Freie Universität Berlin, Arnimallee 6, D-14195 Berlin, Germany
E-mail:
guille.perez@fu-berlin.de
Effective Lennard-Jones models for the water–carbon interaction are derived from existing high-level ab initio calculations of
G. Pérez-Hernández and B. Schmidt, Phys. Chem. Chem. Phys., 2013, 15, 4995 DOI: 10.1039/C3CP44278K
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