Phase-contrast microtomography using coherent synchrotron radiation

Abstract

Discrepancies between the crystal structures of short n-alkanes as obtained from experiment and as obtained from molecular mechanics turned out to worsen at longer chain lengths.The same holds for the relative stabilities of the two experimentally observed polymorphs.In this talk it is argued that the discrepancies are due to thermal effects, and that the triclinic polymorph is the most stable polymorph for all chain lengths at 0 K.A phase transition is predicted that yet has to be found experimentally.Current force fields cannot reproduce the experimental observations without explicit introduction of temperature by means of molecular dynamics.