Related Experiment Video
Updated: Jun 26, 2026

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
Published on: May 27, 2018
Importance of van der Waals interactions in liquid water
I-Chun Lin1, Ari P Seitsonen, Maurício D Coutinho-Neto
1Ecole Polytechnique Federale de Lausanne, CH-1015 Lausanne, Switzerland.
Abstract:
We present ab initio molecular dynamics studies on liquid water using density functional theory in conjunction with either dispersion-corrected atom-centered potentials or empirical van der Waals corrections. Our results show that improving the description of van der Waals interactions in DFT-GGA leads to a softening of liquid water's structure with higher mobility. The results obtained with dispersion-corrected atom-centered potentials are especially encouraging. In particular, the radial distribution functions are in better agreement with experiment, and the self-diffusion coefficient increases by more than three-fold compared with the one predicted by the BLYP functional. This work demonstrates that van der Waals interactions are essential in fine-tuning both structural and dynamical properties of liquid water.
Related Concept Videos
Van der Waals Interactions
Van der Waals Equation
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
The Van der Waals Equation
Intermolecular Forces and Physical Properties
Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation
Intermolecular Forces
