Water structure and properties

The ability of water to form hydrogen bonds is believed to be the most important property responsible for its many anomalous behaviors, giving it exceptional properties and roles to play beyond being a passive solvent.

These behaviors are proposed to be modeled with MD simulations, laying emphasis on the structure and properties of water.

Water, despite being a simple molecule, is arguably the most important liquid on earth.


Many properties of water are considered to be anomalous and are not in line with general theories of the liquid state of matter. It has a maximum density at 4-degree centigrade and hence expands upon cooling, unlike other liquids.


It is also peculiar with its solid-state being dense than its liquid state, and has high values of boiling point and dielectric constant, despite being a simple molecule.


These, amongst other exceptional properties, make it a well sought-after subject to scientific scrutiny.


Even though modeling water has been of interest to the scientific community and some models have been developed to capture certain properties, water has remained an enigma, especially in molecular simulations.


However, most of the exceptional properties of water are attributed to 'hydrogen bonding' which is a molecular level phenomenon. Therefore, molecular simulations is an efficient tool to model and understand the structure and properties of water.


A forcefield to model water that takes hydrogen bonding into explicit account may be of relevance and is proposed.


With Molecular Dynamics (MD) simulations and theories, the behavior of the hydrogen-bonding structure of water over a wide range of conditions like confinements (like nanopores), saturated liquid and extremely cold temperature conditions (in order to see if there is a second ‘liquid-liquid’ critical point ) is proposed to be studied.


A comparison of the simulation results with advanced thermodynamic models as well as these models within the framework of the classical density functional theory is also proposed.


PhD studen: Aswin Vinod Muthachikavil

Main supervisor: Xiaodong Liang

Co- supervisor: Georgios M. Kontogeorgis



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


Georgios Kontogeorgis
DTU Chemical Engineering
+45 45 25 28 59


Aswin Vinod Muthachikavil
PhD student