Alladi Ramakrishnan Hall

Water as a Solvent through Static & Dynamic Calculations - A Theoretical Perspective

Dhivya Manogaran

IISc Bangalore

We discuss water as a solvent at the molecular level using a combined Quantum Chemical and Molecular Dynamics approach. We focus on the making and breaking of Hydrogen bonds through an analysis of the Hydrogen bond correlation functions computed from the molecular trajectories and the Hydrogen Bond Strength based on interaction coordinates derived from the cartesian force constant matrix. The Translational-Rotational motion coupling in liquid water will be elucidated using a simplistic approach of variable mass effects induced deviation from the Stokes-Einstein behavior in model water systems. Some insights into the critical role played by water as a solvent in reactions of industrial significance will also be presented by taking the CO2 capture by alkanolamines as an example. Principles involved in the development of new amine based liquid absorbents for CO2 capture will be addressed.