Investigation of the Interaction of Polar Molecules on Graphite Surface: Prediction of Isosteric Heat of Adsorption at Zero Surface Coverage

• Main Authors: Fan, Wu, Chakraborty, Anutosh
• Other Authors: School of Mechanical and Aerospace Engineering
• Format: Article
• Language: English
• Published: 2017
• Subjects: Graphite; Isosteric Heat of Adsorption
• Online Access: https://hdl.handle.net/10356/85795; http://hdl.handle.net/10220/43839
• Institution: Nanyang Technological University

The interactions of polar molecules with various orientations on graphite surface are calculated employing molecular simulation under static conditions in which the multiple-sites Lennard-Jones (LJ), electrostatic, and dipole induction potentials are considered. The Henry’s constant and the potentia...