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Calculation of the adsorption energies of n-alkane molecules on the (001) face of crystals of long-chain even n-alkanes

✍ Scribed by R. Boistelle; H.E.Lundager Madsen

Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
519 KB
Volume
43
Category
Article
ISSN
0022-0248

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πŸ“œ SIMILAR VOLUMES

On the irrelevance of electrostatics for
On the irrelevance of electrostatics for the crystal structures and polymorphism of long even n-alkanes
✍ Jacco Van de Streek; Paul Verwer; Piet Bennema; Elias Vlieg πŸ“‚ Article πŸ“… 2002 πŸ› John Wiley and Sons 🌐 English βš– 122 KB

## Abstract It is known that the experimental triclinic crystal structures of even __n__‐alkanes are not well reproduced upon energy minimization with current force fields. The inclusion of electrostatics does not solve this, and, moreover, some charge schemes show unphysical features such as posit