Simulation of Radial Distribution Functions and Internal Energy of Carbon Disulfide Film Sandwiched Between Diamond Surfaces

Abstract

Molecular dynamics simulation of ultrathin carbon disulfide film confined between atomically flat stiff diamond plates is exposed. While calculating the radial distribution functions, we specify three site-site distribution functions that are possible to measure experimentally: gCC,gCS and gSS. Films with one and two molecular layers are detailed and TIP4P model is applied for carbon disulfide molecules. The radial distribution function is also calculated as a function of the load on the substrate. Internal energy is calculated, for one-layer film with a zero load, such a dependency is irregular with considerable fluctuations. For a higher value of load, periodic spikes are observed. Similar spikes are inherent in experiments when the film is in a solid-like state and they are characteristic to the stick-slip friction. In general, the pattern of the studied model is in agreement with the experiments with simple fluids from spherical molecules.