Fluids and electrolytes under confinement in single-digit nanopores

NR Aluru, F Aydin, MZ Bazant, D Blankschtein… - Chemical …, 2023 - ACS Publications
Confined fluids and electrolyte solutions in nanopores exhibit rich and surprising physics
and chemistry that impact the mass transport and energy efficiency in many important …

Understanding specific ion effects and the Hofmeister series

KP Gregory, GR Elliott, H Robertson, A Kumar… - Physical Chemistry …, 2022 - pubs.rsc.org
Specific ion effects (SIE), encompassing the Hofmeister Series, have been known for more
than 130 years since Hofmeister and Lewith's foundational work. SIEs are ubiquitous and …

Neural functional theory for inhomogeneous fluids: Fundamentals and applications

F Sammüller, S Hermann… - Proceedings of the …, 2023 - National Acad Sciences
We present a hybrid scheme based on classical density functional theory and machine
learning for determining the equilibrium structure and thermodynamics of inhomogeneous …

Perspective: How to overcome dynamical density functional theory

D de Las Heras, T Zimmermann… - Journal of Physics …, 2023 - iopscience.iop.org
We argue in favour of developing a comprehensive dynamical theory for rationalizing,
predicting, designing, and machine learning nonequilibrium phenomena that occur in soft …

A screening of results on the decay length in concentrated electrolytes

H Jäger, A Schlaich, J Yang, C Lian, S Kondrat… - Faraday …, 2023 - pubs.rsc.org
Screening of electrostatic interactions in room-temperature ionic liquids and concentrated
electrolytes has recently attracted much attention as surface force balance experiments have …

Hyperdensity functional theory of soft matter

F Sammüller, S Robitschko, S Hermann, M Schmidt - Physical Review Letters, 2024 - APS
We present a scheme for investigating arbitrary thermal observables in spatially
inhomogeneous equilibrium many-body systems. Extending the grand canonical ensemble …

Structural forces in ionic liquids: The role of ionic size asymmetry

JP De Souza, K Pivnic, MZ Bazant… - The Journal of …, 2022 - ACS Publications
Ionic liquids (ILs) are charged fluids composed of anions and cations of different size and
shape. The ordering of charge and density in ILs confined between charged interfaces …

Deep Neural Network Enhanced Mesoscopic Thermodynamic Model for Unlocking the Electrode/Electrolyte Interface

H Tao, S Wang, H Liu, C Lian - … Chemie International Edition, 2024 - Wiley Online Library
Abstract Structure and properties of the electrode/electrolyte interface significantly influence
the electrochemical processes of energy storage and conversion, yet the challenge lies in …

Anomalous underscreening in the restricted primitive model

A Härtel, M Bültmann, F Coupette - Physical Review Letters, 2023 - APS
Underscreening is a collective term for charge correlations in electrolytes decaying slower
than the Debye length. Anomalous underscreening refers to phenomenology that cannot be …

Force density functional theory in-and out-of-equilibrium

SM Tschopp, F Sammüller, S Hermann, M Schmidt… - Physical Review E, 2022 - APS
When a fluid is subject to an external field, as is the case near an interface or under spatial
confinement, then the density becomes spatially inhomogeneous. Although the one-body …