Structure and dynamics of n‐alkanes confined by solid surfaces. I. Stationary crystalline boundaries
| Autor: | Uzi Landman, M. W. Ribarsky |
|---|---|
| Rok vydání: | 1992 |
| Předmět: | |
| Zdroj: | The Journal of Chemical Physics. 97:1937-1949 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.463130 |
| Popis: | Structural and dynamical properties of n‐hexadecane films confined between two crystalline solid substrates are investigated using molecular‐dynamics simulations for a range of molecule‐to‐solid interaction strengths, external loads, and film thicknesses. The confined films are infinite in extent in one of the directions parallel to the solid surfaces and finite in the other direction exposing a liquid‐to‐vacuum interface (i.e., semidroplet configuration). At sufficiently high loads, whose magnitude depends upon the molecule‐to‐surface interaction strength, layering, i.e., oscillations in the film density in the direction normal to the boundary, occurs accompanied by an enhancement of surface‐parallel orientational ordering of the molecules in the interfacial region. In addition, preferential interfacial adsorption of chain ends, as well as molecular conformations enhancing bridging of the two solid surfaces, are observed. The dynamics of thinning, from a three‐ to a two‐layer film, exhibits a marked depe... |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|