CECAM-MARVEL Classics in molecular and materials modelling: Athanassios Panagiotopoulos and Dominic Tildesley


Event details

Date 09.12.2021
Hour 15:0017:45
Speaker Athanassios Panagiotopoulos, Dominic Tildesley
Location Online
Category Conferences - Seminars
Event Language English

The joint lecture by Athanassios Panagiotopoulos (Princeton University) and Dominic Tildesley (University of Southampton) will be the fifth event in the series "Classics in molecular and materials modelling" hosted by CECAM and MARVEL. In this lecture series, we take a different look at fundamental developments of simulation and modelling. Milestone conceptual steps, methods and algorithms are presented by their originators. These technical lectures are followed by an interview in which the speakers recall for us the period, problems, people and circumstances that accompanied these developments, providing important and unusual insight in the birth and growth of tools that we now take for granted.

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 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. 

15:00  –  Introduction
15:10  –  Simulation of fluid-phase equilibria (A. Panagiotopoulos)
16:00  –  Break
16:10  –  Molecular simulation of fluid-phase equilibria: multicomponent mixtures and pores (D. Tildesley)
17:00  –  Interview and recollections
17:45  –  End

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