Seminar Abstract

DATE:  Friday, February 28, 2020
TIME:  1:00 pm
PLACE: ENR building, room 223
       14 College Farm Road, New Brunswick, NJ

Valentina Erastova
University of Edinburgh

Modelling Dynamics in Solids: From Origin of Life to Modern Challenges

  • What interactions are key for retaining carbon in soils?
  • Why some solvents are better at creating "high-surface" materials?
  • How pollutants can be captured and retained by layered minerals?
  • What is the role of minerals in the Origin of Life?
These seemingly unrelated questions share a common feature – they rely on specific physicochemical interactions between small molecules and soil-forming minerals.

Molecular modelling is a powerful tool allowing us to rationalise existing data and produce testable hypotheses. Within this talk, on examples from my work [1-6], I will demonstrate how computational techniques allow us to obtain atomistic information on large-scale processes occurring on our planet and beyond. I intend this talk to be an introduction to molecular modelling of minerals, and to promote fruitful interdisciplinary conversations.

Electron scanning microscope image (left) of a sandstone core, atomic force microscope image (centre), and atomistic molecular model of a montmorillonite clay interaction with organic molecule via Ca2+ cation bridging (right)