Molecular-dynamics simulations of cluster-surface collisions: Emission of large fragments

• Large-scale classical molecular-dynamics simulations of (H2O)n (n = 1032,4094) collisions with graphite have been carried out. The clusters have an initial internal temperature of 180 K and collide with an incident velocity in the normal direction between 200 and 1000 m/s. The 1032-clusters are trapped on the surface and completely disintegrate by evaporation. The 4094-clusters are found to partly survive the surface impact provided that the surface is sufficiently hot. These clusters are trapped on the surface for up to 50 ps before leaving the surface under strong evaporation of small fragments. The time spent on the surface is too short for full equilibration to occur, which limits the fragmentation of the clusters. The size of the emitted fragment is roughly 30% of the incident cluster size. The cluster emission mechanism is found to be very sensitive to the rate of the surface-induced heating and thus to the surface temperature. The incident cluster velocity is less critical for the outcome of the collision process but influences the time spent on the surface. The trends seen in the simulations agree well with recent experimental data for collisions of large water clusters with graphite [Chem. Phys. Lett. 329, 200 (2000)].

Subject headings

NATURVETENSKAP  -- Kemi -- Fysikalisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Physical Chemistry (hsv//eng)

Keyword

water

molecule-surface impact

graphite

molecular dynamics method

evaporation

molecular clusters

Publication and Content Type

art (subject category)

ref (subject category)