Classical dynamical density functional theory: from fundamentals to applications

M te Vrugt, H Löwen, R Wittkowski - Advances in Physics, 2020 - Taylor & Francis
Classical dynamical density functional theory (DDFT) is one of the cornerstones of modern
statistical mechanics. It is an extension of the highly successful method of classical density …

Power functional theory for many-body dynamics

M Schmidt - Reviews of Modern Physics, 2022 - APS
The rich and diverse dynamics of particle-based systems ultimately originates from the
coupling of their degrees of freedom via internal interactions. To arrive at a tractable …

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 …

Fundamental measure theory for hard-sphere mixtures: a review

R Roth - Journal of Physics: Condensed Matter, 2010 - iopscience.iop.org
Hard-sphere systems are one of the fundamental model systems of statistical physics and
represent an important reference system for molecular or colloidal systems with soft …

Understanding adsorption/desorption hysteresis for fluids in mesoporous materials using simple molecular models and classical density functional theory

PA Monson - Microporous and Mesoporous Materials, 2012 - Elsevier
In this tutorial review, we discuss the use of classical density functional theory (DFT) to
understand adsorption/desorption hysteresis phenomena for fluids confined in mesoporous …

Interfacial liquid water on graphite, graphene, and 2D materials

R Garcia - ACS nano, 2022 - ACS Publications
The optical, electronic, and mechanical properties of graphite, few-layer, and two-
dimensional (2D) materials have prompted a considerable number of applications …

Atomically resolved three-dimensional structures of electrolyte aqueous solutions near a solid surface

D Martin-Jimenez, E Chacon, P Tarazona… - Nature …, 2016 - nature.com
Interfacial liquid layers play a central role in a variety of phenomena ranging from friction to
molecular recognition. Liquids near a solid surface form an interfacial layer where the …

Stratification dynamics in drying colloidal mixtures

MP Howard, A Nikoubashman, AZ Panagiotopoulos - Langmuir, 2017 - ACS Publications
Stratification in binary colloidal mixtures was investigated using implicit-solvent molecular
dynamics simulations. For large particle size ratios and film Péclet numbers greater than …

[HTML][HTML] Physics-informed Bayesian inference of external potentials in classical density-functional theory

A Malpica-Morales, P Yatsyshin… - The Journal of …, 2023 - pubs.aip.org
The swift progression and expansion of machine learning (ML) have not gone unnoticed
within the realm of statistical mechanics. In particular, ML techniques have attracted attention …

The van Hove distribution function for Brownian hard spheres: Dynamical test particle theory and computer simulations for bulk dynamics

P Hopkins, A Fortini, AJ Archer… - The Journal of chemical …, 2010 - pubs.aip.org
We describe a test particle approach based on dynamical density functional theory (DDFT)
for studying the correlated time evolution of the particles that constitute a fluid. Our theory …