The project aims to see how models, simulations and theories can help in understanding water’s structure and properties under different circumstances.

Despite the simplicity of a single water molecule, water as a fluid shows numerous exceptional properties, which it is believed makes water the most important liquid in our planet.


Water plays an essential role in almost all science and engineering disciplines. It is also believed that the hydrogen-bonding plays a central role in understanding water and the nature of the H-bond network in liquid water continues to be at the center of the scientific debate.


This project aims to study the structure and properties of water, under various circumstances (over wide range of temperature and pressure), confined in porous media/nano-particles, from thermodynamic models, molecular simulations and theories, and it contains at least the following research contents:


  1. water’s structure and properties over wide range of conditions, with focus on saturated liquid, high temperature and high pressure conditions, as well as extreme cold temperature (to see e.g. if a second ‘liquid-liquid’ critical point exists or not) with advanced thermodynamic models and molecular simulations
  2.  water’s structure and properties under confinements, e.g. around a nano-particle and inside a nano-pore using molecular simulations and classical density functional theory.


Related Phd projects:

  • Water structure and properties, Aswin Vinod Muthachikavil
  • Advanced Thermodynamic Models for Water, Evangelos Tsochantaris
  • Simulation methodology for the structure of oil displacement fluids, Yuan Chen


Xiaodong Liang
Associate Professor
DTU Chemical Engineering
+45 45 25 28 77