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 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).
- Berk Hess, Professor
- Michele Pellegrino, PhD Student
- Anton Jansen, PhD Student
- Petter Johansson
- Pellegrino, M. and Hess, B., Asymmetry of wetting and de-wetting on high-friction surfaces originates from the same molecular physics, Physics of Fluids 34, 102010 (2022) https://doi.org/10.1063/5.0121144
- Lācis, U., Pellegrino, M., Sundin, J., Amberg, G., Zaleski, S., Hess, B. and Bagheri, S., Nanoscale sheared droplet: Volume-of-Fluid, phase-field and no-slip molecular dynamics, Journal of Fluid Mechanics, 940, A10 (2022). doi:https://doi.org/10.1017/jfm.2022.219
- Lācis, U., Johansson, P., Fullana, T., Hess, B., Amberg, G., Bagheri, S. and Zalenski, S., Steady moving contact line of water over a no-slip substrate, The European Physical Journal Special Topics, vol. 229, 1897–1921 (2020). doi:https://doi.org/10.1140/epjst/e2020-900280-9
- Johansson, P. and Hess, B., Electrowetting diminishes contact line friction in molecular wetting, Physical Review Fluids, 5, 064203 (2020). doi:10.1103/PhysRevFluids.5.064203
- Johansson, P. and Hess, B., Molecular origin of contact line friction in dynamic wetting, Physical Review Fluids, 3, 074201 (2018). doi:10.1103/PhysRevFluids.3.074201
- Johansson, P., Carlson, A. and Hess, B., Water–substrate physico-chemistry in wetting dynamics, Journal of Fluid Mechanics, 781, 695-711 (2015). doi:10.1017/jfm.2015.517
In an effort to make our results FAIR (findabile, accessibile, interoperabile and reusable), we publish the output of molecular simulations on Zenodo:
- Pellegrino, M., Hess, B., & Lacis, U. (2022). Molecular Dynamics simulations of shear droplets (1.1.2) [Data set]. Zenodo. https://doi.org/10.5281/zenodo.6541983
- Pellegrino, M., & Hess, B. (2022). Molecular Dynamics simulations of spreading droplets (1.0.1) [Data set]. Zenodo. https://doi.org/10.5281/zenodo.6445485
- Pellegrino, M., & Hess, B. (2022). Water conformation at three-phases contact lines (1.0.0) [Data set]. Zenodo. https://doi.org/10.5281/zenodo.6385102
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