Research

Chemical Sciences

Title :

Thermodynamic and structural characterization of pathways for crystal nucleation in solutions

Area of research :

Chemical Sciences

Focus area :

Physical Chemistry

Principal Investigator :

Prof. Sudeep Neelakantan Punnathanam, Indian Institute of Science (IISc) Bangalore, Karnataka (560012)

Contact info :

Details

Executive Summary :

This project aims to address challenges in simulating crystal nucleation from solutions. The Indian side proposes to compute crystal nucleation pathways and rates of simple solutes from their solutions using a molecular theory for nucleation in low-concentration systems like dilute solutions. The theory can accurately predict the formation free energy landscape of a crystal nucleus in solution as a function of super-saturation, enabling the study of nucleation at realistic supersaturations. The German side proposes order parameters to identify and characterize nucleation from solution, relying on group representation theory to the spherical harmonics expansion. The order parameters will be made available to the public in the form of a software library written in C and interactive HTML5 web applets. The project combines the two computational methods to study nucleation in complex molecular systems and model systems, such as Laves crystal nucleation in binary hard spheres and crystal nucleation of Orcinol. The primary data generated will be in the form of summaries of research results, scientific code, and simulation output files.

Co-PI:

Prof. K Ganapathy Ayappa, Indian Institute of Science(IISc) Bangalore, Karnataka (560012)

Total Budget (INR):

9,21,000

Organizations involved