Desolvation of macromolecules by ultrafast heating: A molecular-dynamics study

Abstract

Using molecular-dynamics simulation, we investigate the consequences of ultrafast laser-induced heating of a water droplet containing a solvated polymer, using the example of a 1 ps laser irradiation. We study the isolation process and the properties of the isolated polymer as a function of the polymer size, the droplet size, and the temperature to which the droplet is heated. We find that the isolation process occurs on a time scale of a few ten ps. The final polymer temperature increases linearly with the heating. Polymers embedded in larger droplets acquire higher temperatures, while larger polymers are less heated. In spite of the ultrafast heating, the isolated polymer remains in its coiled conformation.