Molecular Dynamics of Self Assembled Water Chains
Dr. Byung Kim
Cantilever-based optical interfacial force microscopy was used to measure chain-like water structures that formed between two approaching surfaces. The interfacial force-distance curves that revealed the existence of these water chains were fit using an altered entropic chain model (freely jointed chain). These chain-like water structures also found on biological membranes, and within carbon nanotubes. In order to improve understanding of these water structures, quantum mechanically derived molecular dynamics are used to model self-assembled water chains in nanoscopic water meniscus. These novel simulations present a method to model the complex electrostatics and Van der Waal forces of water networks formed through hydrogen bonds. This could lead to an accurate molecular description of a new paradigm of water structures that would provide significant insights on phenomenon involving water and its anomalies.
McFall, Tragon A. and Kim, Byung, "Molecular Dynamics of Self Assembled Water Chains" (2020). 2020 Undergraduate Research Showcase. 118.