Water-flow characteristics in Nanofiltration systems
Water-flow characteristics in nanofiltration systems were studied using molecular dynamics simulations. It is important to simulate molecular motion for nanofiltration studies, because it provides fundamental tools that are used in characterizing design of membranes. Membranes are responsible of separating nano-sized contaminants like metal ions and proteins from water. Molecular Dynamics (MD) simulations can be studied using different ensembles to better interpret how molecules interact with each other under different conditions within water. The NVT ensemble was chosen here for membrane studies. This simulation was done using "TINKER"7 by simulating a 2 nm x 2 nm x 2 nm cube of water during a time period of 2 nanosecond (ns) using a time-step one femto-second (10-15sec). From these simulations we were able to determine the Energy (Kinetic and Potential), Speed (velocity), Forces, and molecule's trajectory. All these findings can be used to design efficient membranes in order to produce healthy water. Density profile of water in confinement will be useful for calculations.
School:
Iowa State University
Department:
Civil and Environmental Engineering
Research Advisor:
N.R. Aluru
Department of Research Advisor:
Mechanical Engineering
Year of Publication:
2005