Molecular dynamics stimulations to study laser dye aggregation in water (comparison with experiments)

A laser facility consists of dye laser chains where the active medium is composed of fluorescent dyes dissolved in ethanol. The use of water as a solvent would offer two major advantages: greater safety of the laser facility by drastically reducing fire risks, easier design of the laser beam correcting devices required at the end of the dye laser chains, thanks to the properties of water. Unfortunately, laser dyes exhibit poor optical properties in water, due to the formation of dye aggregates. Molecular dynamics simulations were used to study and develop means to prevent this behavior between two charged species. The results were compared with NMR (Nuclear Magnetic Resonance) experiments