Molecular/ionic and/or e-photon/phonon interactions driven structural organization, phases, and collective properties of water and material

Abstract

Many intriguing collective phenomena of liquids and solid materials have hardly been understood. Here I address the interplay between theory and experiment to harness their collective properties. These include molecular assembly from gas to clusters including dimensional change and eventually to liquid and solid bulk materials and vapor/liquid/solid, liquid-liquid/solid, and solid-solid phase transitions due to the environmental changes including temperature, pressure, electromagnetic field and confinement effects. I discuss solvation of electron, proton, hydroxide ion, acids, bases, and electro/photo-catalytic water splitting towards hydrogen/oxygen evolution including proton/hydrioxide transfer and photo-excitation dynamics. For fundamental understanding of molecular assembly and organization, water will be particularly discussed in detail from a single water molecule to cluster formation, mist, moisture, liquid-water, cloud, frost, snow, and ice as well as the confinement effects in 1D and 2D systems. Vapor-liquid phase transitions including spinodals and critical points are investigated from simulation results. Also, controversial liquid-liquid phase transitions and Widom lines in water are discussed. Then, material simulations for better light/energy harvesting and energy storage of perovskite solar cells (Fröhlich polaron picture), hydrogen/oxygen evolution reaction (free energy profile), fuel cells, and Li-batteries (Li diffusion) are addressed. Finally, Fano resonance driven 2D molecular electronic spectroscopy for DNA sequencing and molecular fingerprinting on a graphene nanoribbon in water is also addressed.