Wetting, Flow & pH

Close-up of the triple contact line on amorphous silica
Molecular and continous description of the flow in a confined droplet under shear conditions.
Water droplet sitting on a corrugated silica surface.
Close-up of the triple contact line on a flat monolayer.

Description of ongoing projects

The wetting and flow project studies molecular processes in dynamic wetting, including how they affect larger scales and interface with continuum models. Although wetting is a phenomenon that can be observed by eye at the macroscale, processes at the molecular scale can play an important role, especially at the three-phase contact line, where solid, liquid and gas meet. Here displacements of small groups of molecules determine how fast the contact line, and thereby the wetting advances. Molecular dynamics is a powerful tool to study these processes. Information obtained at the molecular scale can then be transferred to model at larger scale in a multi-scale modeling framework. Current work projects concern fundamentals of contact line motion of water on hydrophilic substrates, electrowetting and wetting on rough surfaces.

The pH project focuses on implementing a constant-pH molecular dynamics (cpHMD) algorithm in the GROMACS molecular dynamics package. This is an ongoing collaboration between the Groenhof group at the university of Jyväskylä and the Hess group at KTH in Stockholm. Specifically, we have been developing a tool that allows for simple generation of input parameters for cpHMD simulations, as well as applying our novel cpHMD implementation to study proton-dependent conformational states of the ion channel GLIC (in collaboration with the Ligand-Gated Ion Channels group).

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Current contributors

Previous contributors

  • Petter Johansson

Publications

Wetting and flow

pH

  • Jansen, A., Aho, N., Groenhof, G., Buslaev, P., and Hess, B., phbuilder: A Tool for Efficiently Setting up Constant pH Molecular Dynamics Simulations in GROMACS, J. Chem. Inf. Model. 2024, 64, 3, 567–574
  • Aho, N., Buslaev, P., Jansen, A., Bauer, P., Groenhof G. and Hess, B., Scalable Constant pH Molecular Dynamics in GROMACS, J. Chem. Theory Comput. 2022, 18, 10, 6148–6160
  • Buslaev, P., Aho, N., Jansen, A., Bauer, P., Hess, B. and Groenhof G., Best Practices in Constant pH MD Simulations: Accuracy and Sampling, J. Chem. Theory Comput. 2022, 18, 10, 6134–6147

Datasets

In an effort to make our results FAIR (findabile, accessibile, interoperabile and reusable), we publish the output of molecular simulations on Zenodo: