Huge congratulations to our Master's student Katie Zhou on graduating her undergrad studies with flying colors! 🎓🍾
We’re so proud of all she’s achieved and wish her the very best as she starts her PhD journey in Liverpool!
Our paper on electromechanics in liquids has just been accepted in J. Phys. Condens. Matter! Well done @annatbui.bsky.social!
Excited to see the applications of this theory!
iopscience.iop.org/article/10.1...
Congrats to Connie! 🥳
Our approach outperforms traditional theories, captures non-local structure, scales beyond training & maintains thermodynamic consistency. It makes cDFT practical for electrolytes and pushes it toward realistic chemical systems—like salts & water.
#multiscalemodelling #AI #machinelearning #physics
Accurately modeling ionic fluids remains a century-old challenge due to competing long-range Coulomb forces & short-range sterics, beyond Debye-Hückel or Poisson-Boltzmann. We combine liquid state theory & a ML-based framework for simple liquids to learn free energy functionals for electrolytes.
Excited to see our work "Learning classical density functionals for ionic fluids" led by @annatbui.bsky.social in PRL!
🧪 #ML + liquid-state-theory = electric double layers, thermodynamic consistency, scale-up to large systems — at a fraction of the cost
🔗 doi.org/10.1103/PhysRevLett.134.148001
We enjoyed our time as a group at #ManchesterMultiscale2025 last week!
Well done everyone on their posters 📈
Congrats to Connie for her poster prize 🏆
And well done to Anna @annatbui.bsky.social for her talk! 🎤
Our findings establish "dielectrocapillarity'' -- the use of electric field gradients to control confined fluids -- as a powerful tool for controlling volumetric capacity in nanopores.
Congrats to @annatbui.bsky.social & check out her talk at APS @apsphysics.bsky.social next week!
In the application paper (arxiv.org/abs/2503.09855), we employ the theory with deep learning methods, to demonstrate, from first principles, that dielectrophoretic coupling enables tunable control over the liquid-gas phase transition, capillary condensation, and fluid uptake into porous media.
where we treat the charge density as an observable of the system, with the intrinsic Helmholtz free energy functional dependent upon both density and electrostatic potential. Expressions for the coupling between number and charge densities emerge naturally in this formalism.
macroscopic bodies, their use is questionable when relevant length scales become comparable to a system's natural correlation lengths, as commonly occurs in, e.g., biological systems, nanopores, and microfluidics. Our approach is based on the recently proposed hyperdensity functional theory,
In the theory paper (arxiv.org/abs/2503.09768), we present a first principles theory for electromechanics in fluids. Electromechanical phenomena describes the response of the number density to electric fields. While continuum theories are successful in describing electromechanics in
Structural reorganization due to dielectrophoretic coupling
Controlling liquid–vapor equilibrium with electric field gradients.
Control of fluid uptake by dielectrocapillarity.
How to control fluids in exotic way? Via "dielectrocapillarity"!
Incorporating the latest developments in liquid state theory, simulations and deep learning, we uncover tunable fluid manipulation with electric field gradients.
Application: arxiv.org/abs/2503.09855
Theory: arxiv.org/abs/2503.09768
It's a historic day in the group: After years of trying to not clash, Dom and Steve have finally mind-synced! 👕👕
#OOTD
@dom-thomas.bsky.social
CCPBiosim/CCP5 Multiscale modelling conference in Manchester (31/03 - 02/04):
Less than 1 week to go to submit an abstract!
www.ccpbiosim.ac.uk/events/upcom...
Don't miss out!
The Royal Society's Newton International Fellowships are now open for applications. These fellowships are for non-UK early career scientists who wish to conduct research in the UK. Find out more, including how to apply: #RSGrants royalsociety.org/grants/newto...
Great to see Amir's paper: Symmetry Breaking in the Superionic Phase of AgI published online in PRL today:
journals.aps.org/prl/abstract...
Well done Amir!!!
