Abstract
The self-assembled monolayers (SAMs) provide viable means of controlling both physical and chemical properties of a solid surface. This work intends to extend the applicaiton to microfluidic system and protein sensing by molecular dynamics. Molecular dynamics (MD) simulations is a well established tool to understand the properties of complex molecular system, which is a very fundamental method to describe physics in molecular size, especially for the intermolecular interactions. Two model systems are studied: (1)Wetting phenomena of alkanethiol SAMs and their mixture on Au(111) surface; (2)Binding strength and orientations of protein (e.g., E6) on SAMs with different chain length. The simulations of the first system show that the modification of terminal group to OH is very effective for the increase of hydrophilic degree. The simulations of the second system show thatthe binding energy between protein and SAMs are varied with the mixed ratio of SAMs and orientations. Further studies on the full system (including water molecules) will be performed to confirm the observations.