Abstract
A method to compute the interfacial excess free energy of systems where a liquid phase is interacting with a solid phase is presented. The calculations are carried out by means of molecular dynamics simulations. The algorithm is based on a thermodynamic integration scheme that reversibly turns a flexible atomistically detailed solid surface that interacts with a liquid phase into a flat surface and allows the calculation of the variation in Gibbs free energy. The approach is probed by applying it to a model system of Lennard-Jones particles and comparing to previous calculations on similar systems.
Original language | English |
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Pages (from-to) | 864-870 |
Number of pages | 7 |
Journal | Macromolecular Rapid Communications |
Volume | 30 |
Issue number | 9-10 |
DOIs | |
Publication status | Published - 19 May 2009 |
Externally published | Yes |
Keywords
- Adhesion
- Interfaces
- Molecular dynamics
- Thermodynamics
- Thin films