An MD simulJtlon of 216 ST? water n~oIccules between 12-6 Lennard-Jones \wlls has been performed which extend OI:Y 20 ps at an ;~\er+x temperature of 287 I;. The oxygen atom density profile is reported and the influence of the walls on the orientation of the ester molecules and on the sclfdiffusion
A molecular dynamics study of Lennard-Jones physisorption on W(100)
โ Scribed by J.Q. Broughton
- Publisher
- Elsevier Science
- Year
- 1980
- Weight
- 60 KB
- Volume
- 91
- Category
- Article
- ISSN
- 0167-2584
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Molecular dynamics simulation is used IO smdy syslemalically the dependence of atomic self-diffusion in a thin iilm Lennard-Jones system on temperature. densizy. and ihe film thickness. Known (three-dimensional) bulk behavior is reproduced for a film only 5-I layers thick. The Lime needed lor dillLs
The reorientational dynamics of an asymmetric top (a C2v symmetry triatomic) are investigated using molecular dynamics simulation. The angular momentum autocorrelation function / is non-exponential with a very long positive tail. The autocorrelation functions , and ~1 (t).&(O)> of three unit vector