Proton kinetic energy anomaly, Kauzmann temperature for nanoconfined water and design of nanoscale membrane for water desalination.

Abstract

Structure, dynamics and thermodynamics of water molecules con fined inside the nanopores of various geometries are of fundamental interest owing to their potential applications in various nanofluidic devices, such as ion-selective channels, ionic transistor, sensing, molecular sieving, desalination, and blue energy harvesting. Strongly confi ned water shows strong quantum effect and others testing ground for many interesting physics not commonly found in bulk system. In this thesis, we have studied various aspects of the structure, dynamics and thermodynamics of water con fined inside nanopore of carbon nanotube (CNTs), and graphene slit-pore using atomistic molecular dynamics (MD) simulation. In particular, we have studied proton kinetic energy anomaly and anisotropy of the kinetic energy tensor, Kauzmann temperature for bulk and con ned water to understand its dimensionality dependence. Based on our current understanding of the dynamics of con fined fluid, we have also proposed design of new nanoscale membrane for desalination.