45276-GB5
Molecular Dynamics Modeling of the Gas-Liquid Interface Using Self-Assembled Monolayers
Considerable progress has been made with the development of software.
The program is almost in production mode an it can simulate the
scattering of mono- and polyatomic species from a monolayer of
thiol molecules anchored to a metallic Gold surface.
As it stands the developed software allows for the study of monolayer
formation and desorption as a function of the temperature and the
all-atom type potential used will permit the probing of vibrational and
rotational excitation of the impinging particles and the monolayer
molecules. All interaction potentials include the Ewald sum
method to account for electrostatic forces within and between molecules.
Although, this method requires complete periodicity in all dimensions
which physically impossible in the case of interfaces, the problem has
been temporarily solved by increasing the dimension of the system in
the direction perpendicular to the interface to allow evaluation of
the Ewald sum. This procedure will be tested by comparing results with
those obtained using a regular electrostatic sum. Once this is completed
and the potentials are properly parameterized, the program will be in
full production mode which, we hope, will be by the end of this year.
Justin Huff, who worked in the early development of code and the parameterization
of the interaction potentials, will be back in my laboratory to finish the job.
A newly hired student will work in the scattering of atomic (Ar) and molecular
(Oxygen) from the monolayer.
Efforts are being made to find a more fundamental solution for the problem of
calculating electrostatic interaction using the Ewald sum in non-periodic systems.
