Ab initio chemical potentials

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• Prof Bingqing Cheng, ISTA, Austria
• Monday 10 October 2022, 14:00-14:30
• Venue to be confirmed.

If you have a question about this talk, please contact Dr Christoph Schran.

Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

We developed a method that is able to easily determine chemical potentials of mixtures just from equilibrium molecular dynamics trajectories. We benchmarked the method on binary Lennard-Jones, urea-water mixture, and NaCl-water solution. As another example, we computed the pressure-temperature phase boundary where diamond can form from hydrocarbon mixtures with different atomic fractions of carbon. Notably, we find a depletion zone where diamond formation is thermodynamically favorable regardless of the carbon atomic fraction, due to a phase separation mechanism. The cooler condition of the interior of Neptune compared to Uranus means that the former is much more likely to contain the depletion zone, which may help explain the Uranus-Neptune dichotomy.

This talk is part of the Lennard-Jones Centre series.

This talk is included in these lists:

• Hanchen DaDaDash
• Lennard-Jones Centre
• Venue to be confirmed

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