How CENT tackles Knowledge Gaps?
CENT represents the integrated, synergetic approach for probing emergent phenomena involving water and ions under confinement. The proposed research combines experimental platforms that create 1D and 2D confinement in precision model systems with multi-scale simulation tools that model these effects using large scale, all-atom MD and ab initio approaches. Model Systems: (a) CNT porins, (b) long CNT channels, (c) etched SiNx nanopores, and 2D channels microfabricated from (d) Silica and mica, and (e) SiO2; Characterization: (f) hyperspectral imaging resolves hexane filling of a CNT, (g) Vibrational sum-frequency generation (VSFG) spectroscopy to probe interfaces, (h) ultrafast electron diffraction (UED) in transmission mode with a suspended nanochannel, (i) TEM shows iodine atoms form chains inside two CNTs. Modeling and Theory: (j) large-scale all-atom MD simulations predict ordering of water inside CNTs of different sizes, (k) ab initio calculations, (l) continuum modeling, and (m) a preliminary multi-scale theory that reveals the intrinsically complex and intertwined phenomena of molecules and ions in nanopores.