First-principles simulations of nanoscale geological processes

Many geological processes are ultimately controlled by molecular scale details. In this project, we will develop molecular-scale models to explore interactions between geological processes such as deformation, deposition and water–mineral reactions on the nanoscale.


First-principles simulations of creep in alpha-quartz with water can model chemical and mechanical processes including fracture, creep and dissolution.

Geological processes shape the earth, erect mountains and shatter the crust during earthquakes. Many geological processes ultimately involve details at the nanoscale. For example, in reactions where rocks expand in the presence of water, atomic scale details may determine whether water can make it to the reaction site, or whether the reaction is shut off.

In this project, we will develop methods for describing geological processes at the nanoscale. We will create atomistic descriptions of materials, tailored to the specific conditions of the geological processes we are investigating. The processes will be primarily involving deformation, destruction, deposition and reactions of rocks in contact with water. Having an accurate model at the nanoscale will allow us to study the interactions between these various processes.

You will learn to perform molecular dynamics simulations and how to adapt an interatomic force field to the needs of a specific geological system. This may involve both devising completely new force fields and optimising the parameters of existing force fields.

You will work in an interdisciplinary environment with physicists and geologists, with long experience in collaborating on the physics of geological processes. This gives access to domain knowledge in geosciences, which is crucial when developing new models for nanoscale geological processes.

The project may include collaborations with the Center for Advanced Computing and Simulations at University of Southern California.


  • MSc in physics or a mathematically focused MSc in geosciences.
  • Candidates with documented experience in statistical or computational physics, scientific programming, molecular dynamics simulations, and experience from machine learning will be prioritized.


Professor Anders Malthe-Sørenssen

Professor Luiza Angheluta-Bauer

Call 2: Project start autumn 2022

This project is in call 2, starting autumn 2022. 

By Anders Johanson
Published Sep. 25, 2020 12:52 PM - Last modified Nov. 17, 2020 3:25 PM