Verification of the inverted temperature gradient condition via molecular dynamics simulation
β Scribed by Joseph J. Wleklinski
- Publisher
- Elsevier Science
- Year
- 2006
- Tongue
- English
- Weight
- 177 KB
- Volume
- 360
- Category
- Article
- ISSN
- 0378-4371
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We have investigated a molecular dynamics procedure for simulating the temperature-dependent behavior of three face-centered-cubic metals: aluminum, copper, and platinum. A potential due to Cai and Ye, which includes both pairwise additive and multibody terms, was used in conjunction with the CHARMM
The temperature dependence of the rotational diffusion in liquid CH1C12 has been measured in the far infra-red from 10 to 220 cm-' and 177K to 313K (f.p. to b.p. at lbar). The results are interpreted at 177K and 293K with a molecular dynamics simulation using a 5 x 5 atom-atom potential with charge