Paper Citing NAMD - Abstract
Al-Hilli, Safaa; Willander, Magnus
ZNO NANO-STRUCTURES FOR BIOSENSING APPLICATIONS: MOLECULAR DYNAMICS SIMULATIONS
ADVANCES IN NANOTECHNOLOGY, VOLUME 4, 4:123-153, 2010
ZnO nanostructure is a material that is central for many nanotechnology applications, such as chemical and biological sensors. A systematic molecular dynamics study for the behavior of water droplet and electrolyte solutions interacting with ZnO were done. The contact angle of a water droplet on ZnO polar slabs and nanorods/-tubes array changes significantly as a function of the ZnO-water interaction energy and nanostructure geometry. The water contact angle served as a criterion to tune the intermolecular interactions. To recover a hydrophilic surface, voltage range from I to 20 volt were applied along the z-axis of the system to simulate the electrowetting behavior case. ZnO nanotube was used to study the permeation of water for equilibrium and applied voltage cases, illustrating the influence of the surface topography and the intermolecular parameters and surface charges on permeation kinetics. We also studied the ionic currents through ZnO nanotubes simulating the case as field effect transistor (FET) of NaCl, KCl, CaCl(2), and MgCl(2) electrolyte solution for different concentrations (0.1, 0.5, 1.0, 5.0, and 10.0M) and calculate the solution conductance of these ions by applying a voltage difference (1-20V) along the z-axis of the system. We achieved by these molecular dynamics simulations the characteristic behaviors of ZnO nanostructure-electrolyte solution interactions and how it is suitable to use as ion selective sensor for intracellular microenvironment.
