Dataset for: Molecular Dynamics Simulations of Structure–Property Relationships of Tween 80 Surfactants in Water and at Interfaces

The GROMOS 53a6oxy+D forcefield was applied to a Tween 80 model. Monolayers were pre-assembled at an SPC water surface and simulated in the NVT ensemble for 20 ns. Input files (e.g. structure, topology, setup scripts) and output files (e.g. trajectory, energies) of the simulation are included in the dataset. We observed that hydrophobic tails stick together, and Tween 80 forms prominent "clumps" rather than uniform distribution over the surface.