Paper Citing NAMD - Abstract
Saiz-Poseu, Javier; Alcon, Isaac; Alibes, Ramon; Busque, Felix; Faraudo, Jordi; Ruiz-Molina, Daniel
Self-assembly of alkylcatechols on HOPG investigated by scanning tunneling microscopy and molecular dynamics simulations
CRYSTENGCOMM, 14:264-271, 2012
Two alkylcatechols have been studied by means of STM at the liquid-solid interface. While for catechol 3 no molecular domains on the surface have been observed most likely due to the steric constraints imposed by the tert-butyl group, catechol 2 self-organizes both in nonanoic acid and TCB solvents. Combined molecular dynamics simulations have shown the large tendency of this catechol to remain and organize on surfaces. Moreover, by comparison with the results previously described for catechol 1, valuable information about the energetic and thermodynamics for the adsorption process of catechols can be extracted.
