New directions in classical density functional theory

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New directions in classical density functional theory

 03 - 06 May 2021
 online

Scientific Organisers:

  •     Andrew Archer, University of Loughborough
  •     Ben Goddard, University of Edinburgh
  •     Roland Roth, University of Tubingen

Classical density functional theory (DFT) is a microscopic approach for determining the average density distribution of a classical many-particle system in an arbitrary external potential. The approach is embedded in the framework of statistical mechanics and thermodynamics and is extremely powerful: Not only can one use it to accurately determine particle distributions, but one additionally gets thermodynamic quantities such as interfacial tensions, pressures and adsorptions. The applications of DFT have been numerous since its inception in the late 1970s, and in the last couple of decades the area has a renewed vigour thanks to the extension of the theory to cover dynamical non-equilibrium phenomena. This important extension is known as dynamical density functional theory (DDFT).

The goal of this workshop is to bring together mathematicians, physical scientists, materials scientists, and engineers working on developing and applying DFT and DDFT to discuss recent advances and to stimulate future work.

This workshop was postponed because of the 2020 pandemic. The rescheduled workshop will run online from Monday 3 to Thursday 6 May 2021. There is a workshop registration fee of 10.00 GBP for early career researchers and 30.00 GBP for all other participants. Registration has now closed.

The workshop will feature three plenary talks, giving overviews of (D)DFT from different perspectives, and laying the foundations for interdisciplinary conversations.  There will also be a number of contributed talks and an opportunity for all participants to give a 'lightning' talk to highlight a particular aspect discussed at the workshop, or a topic for future discussion.  There will be plenty of time for discussions and networking. Zoom will the online platform used to deliver the workshop and Sococo will be used for networking activities. There will also be a public lecture by Priya Subramanian (University of Oxford) on Tuesday 4 May on ‘Wielding the knowledge of what is not possible’.

Click here to view programme

Programme

Monday 3 May

09:15-09:30  Welcome

09:30-11:00  Plenary: Bob Evans (H.H.Wills Physics Laboratory, University of Bristol)

  • Equilibrium Classical Density Functional Theory: A physicist's introduction

11:00-11:30  Discussion
11:30-14:00  Break and informal discussions

14:00-14:30  Alina Ciach (Instytut Chemii Fizycznej PAN, Warszawa)

  • Correlation functions in concentrated electrolytes from combined density functional and statistical field theories
  • Recording of talk is available here

14:30-15:00  Martin Oettel (University of Tübingen)

  • The direct correlation function of a solid
  • Recording of talk is available here

15:00-15:30  Peter Cats (Utrecht University)

  • The Puzzling Decay Length in Concentrated Electrolytes
  • Recording of talk is available here

15:30-16:00  Discussion


Tuesday 4 May

09:30-11:00  Plenary: Greg Pavliotis (Department of Mathematics, Imperial College London)

  • Mean field limits for interacting particles and dynamical density functional theory
  • Recording is available here

11:00-11:30  Discussion
11:30-14:00  Break and informal discussions

14:00-14:30  Sabine Jansen (LMU Munich)

  • A new inversion theorem with applications to density functionals
  • Slides are available here

14:30-15:00  Peter Yatsyshin (The Alan Turing Institute, London)

  • Data-Driven Classical Density Functional Theory: A Case for Physics Informed Learning
  • Recording is available here

15:00-15:30  Matthias Schmidt (Universität Bayreuth)

  • Fluctuation profiles for fluids and Noether's Therorem in Statistical Mechanics
  • Recording is available here

15:30-16:00  Discussion

17:00-18:00  Public Lecture: Priya Subramanian (University of Oxford)

  • Wielding the knowledge of what is not possible


Wednesday 5 May

09:30-11:00  Plenary: Joachim Groß (Institute of Technical Thermodynamics and Thermal Process Engineering, University of Stuttgart)

  • Applications of Classical Density Functional Theory for real fluid mixtures

11:00-11:30  Discussion
11:30-14:00  Break and informal discussions

14:00-14:30  Antoine Barthes (Laboratory for the Thermodynamics of Complex Fluids and their Reservoirs - LFCR / UMR 5150)

  • Confinement of a water fluid film during crystallization in nanopores : a DFT study
  • Recording is available here

14:30-15:00  Thomas Bernet (Imperial College London)

  • Beyond the mean-field approximation for pair correlations in classical density functional theory: SAFT-VR Mie DFT
  • Recording is available here

15:00-15:30 Alberto Scacchi (Department of Chemistry and Materials, Aalto University)

  • Sensitive dependence on molecular interactions of length scales in sheared soft matter
  • Recording is available here

15:30-16:00        Discussion

Thursday 6th May

09:30-10:00  Daniel de las Heras (University of Bayreuth)

  • Out-of-equilibrium internal forces in Brownian systems
  • Recording is available here

10:00-10:30 Jonna Roden (University of Edinburgh)

  • PDE-Constrained Optimization for Multiscale Particle Dynamics
  • Recording is available here

10:30-11:00  Discussion

11:00-11:30  Michael te Vrugt (Institute of Theoretical Physics, Center for Soft Nanoscience, University of Münster)

  • Effects of social distancing and isolation on epidemic spreading modeled via dynamical density functional theory
  • Recording is available here

11:30-12:00  Alastair Rucklidge (University of Leeds), Andrew Archer (University of Loughborough)

  • Soft matter quasicrystals with six-fold symmetry: pattern formation, mode interactions and tilings
  • Recording is available here

12:00-12:30  Discussion, Lightning Talks and Closing

12:30 – Informal Discussion