Water changes its properties near phase boundaries and changes its effects on solutes. In
this work I therefore studied the change in density, orientation profiles and dielectric properties
of water near model flat walls; and the change in solvent-induced interactions. For
this purpose, I developed a program for molecular dynamics simulation near a model wall.
By comparing calculated water properties with existing data, I show that our model wall
fits well with some realistic potentials, such as a diamond surface. I also show that a wall
can significantly affect solvent induced interactions. With simulation results I show how a
wall affects the structure of water around solutes and connect this structure with potential
curves of this interaction. These interactions, separated into hydrophobic and hydrophilic,
are often used as qualitative explanation of forces involved in protein folding. With our
results, I show a wall potential is important to this use and present an interpretation of our
results in an explanation of protein denaturation.
|
