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SUMMARY:Ab initio chemical potentials - Prof Bingqing Cheng\, ISTA\, Austr
 ia
DTSTART:20221010T130000Z
DTEND:20221010T133000Z
UID:TALK182822@talks.cam.ac.uk
CONTACT:Dr Christoph Schran
DESCRIPTION:We developed a method that is able to easily determine chemica
 l potentials of mixtures just from equilibrium molecular dynamics trajecto
 ries. We benchmarked the method on binary Lennard-Jones\, urea-water mixtu
 re\, and NaCl-water solution. As another example\, we computed the pressur
 e-temperature phase boundary where diamond can form from hydrocarbon mixtu
 res with different atomic fractions of carbon. Notably\, we find a depleti
 on zone where diamond formation is thermodynamically favorable regardless 
 of the carbon atomic fraction\, due to a phase separation mechanism. The c
 ooler condition of the interior of Neptune compared to Uranus means that t
 he former is much more likely to contain the depletion zone\, which may he
 lp explain the Uranus-Neptune dichotomy.
LOCATION:Venue to be confirmed
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