Scientific visualization case study
Water slab vaporization
A molecular-simulation example paired with an illustrative browser visualization of water leaving an initially compact liquid slab.
Finite water slab with vapor space.
I simulated TIP4P/2005 water in OpenMM using a finite slab geometry with vapor space along one dimension. The setup provides a simple molecular-scale context for visualizing water molecules moving away from an initially dense liquid region.
- Water model
- TIP4P/2005
- Engine
- OpenMM
- Geometry
- Liquid slab with vapor space along one dimension
- Public representation
- Illustrative JavaScript canvas animation
Translate the model into an interpretable browser view.
The canvas animation uses a deliberately simple visual language: blue points represent molecules remaining near the original liquid band, while orange points indicate illustrative molecules occupying regions outside it. The goal is to make the qualitative slab-to-vapor idea legible without presenting the schematic as raw trajectory data.
Separating the simulation context from the presentation layer also makes the implementation itself part of the case study: molecular modeling supplies the physical idea, while JavaScript provides an interactive communication layer.
Use the visualization to explain molecular behavior—not to infer bulk thermodynamics.
The useful takeaway is qualitative: a finite liquid slab provides a clear way to communicate molecules occupying vapor-space regions away from an initially dense band.
This example is not a boiling-point, vapor-pressure, or equilibrium phase-boundary calculation. Those quantities require dedicated thermodynamic methods and substantially different sampling.