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CECAM-MARVEL "Classics in molecular and mat ... (No replies)

pmayor
4 years ago
pmayor 4 years ago

Thursday, December 9, 2021, 15:0017:45 (CET)

Fluid Phase Equilibria by Computer Simulations

Athanassios Panagiotopoulos (Princeton University) and Dominic Tildesley (University of Southampton) will present to us the intriguing story of molecular-based calculations of phase equilibria of pure components and mixtures. The origins and developments of the Gibbs ensemble method will be reviewed, together with alternative methods and still open challenges.

In keeping with the format of the Classics, our speakers will present two talks:

– Molecular simulations of fluid-phase equilibria (A. Panagiotopoulos)
– Molecular simulations of fluid-phase equilibria: multicomponent mixtures and pores (D. Tildesley)

that will be followed by an informal interview in which we’ll prompt them to share scientific memories and, if we are lucky, personal stories on the atmosphere, developments, and events that fostered this important contribution to the set of our current tools-of-the-trade. 

More information, including connection details, can be found here.

Looking forward to sharing another afternoon of interesting science and history with you! 

Best wishes, 

The CECAM and MARVEL Teams in Lausanne




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Ab initio (from electronic structure) calculation of complex processes in materials