Related papers: Free energy approach to micellization and aggregat…
Sets of free energy differences are useful for finding the equilibria of chemical reactions, while absolute free energies have little physical meaning. However finding the relative free energy between two macrostates by subtraction of their…
Micellization is the precipitation of lipids from aqueous solution into aggregates with a broad distribution of aggregation number. Three eras of micellization are characterized in a simple kinetic model of Becker-D\"oring type. The model…
An energy for first-order structured deformations in the context of periodic homogenization is obtained. This energy, defined in principle by relaxation of an initial energy of integral type featuring contributions of bulk and interfacial…
Excess contributions to the free energy due to interfaces occur for many problems encountered in the statistical physics of condensed matter when coexistence between different phases is possible (e.g. wetting phenomena, nucleation, crystal…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
This paper presents a continuous, information-theoretic extension of the Free Energy Principle through the concept of Markov blanket density, i.e., a scalar field that quantifies the degree of conditional independence between internal and…
The 'free energy principle' (FEP) has been suggested to provide a unified theory of the brain, integrating data and theory relating to action, perception, and learning. The theory and implementation of the FEP combines insights from…
We propose a new method for calculating total energies of systems of interacting electrons, which requires little more computational resources than standard density-functional theories. The total energy is calculated within the framework of…
We devise automated workflows for the calculation of Helmholtz and Gibbs free energies and their temperature and pressure dependence and provide the corresponding computational tools. We employ non-equilibrium thermodynamics for evaluating…
A simple theoretical approach is used to investigate active colloids at the free interface and near repulsive substrates. We employ dynamical density functional theory to determine the steady-state density profiles in an effective…
A free-energy functional that contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function has been used to investigate the freezing of a system of hard spheres into crystalline and amorphous…
In this paper we study multi-matrix models whose potentials are perturbations of the quadratic potential associated with independent GUE random matrices. More precisely, we compute the free energy and the expectation of the trace of…
We investigate relaxation dynamics along the entire first-order phase transition line by analyzing the time evolution of the free energy landscape in the three-dimensional kinetic Ising model. Near the critical temperature $T_{\rm c}$, the…
In this paper, we review the physical concepts of the nonequilibrium techniques for the calculation of free energies applied to magnetic systems using Monte Carlo simulations of different nonequilibrium processes. The methodology allows the…
An expression is derived for the classical free energy difference between two configurations of a system, in terms of an ensemble of finite-time measurements of the work performed in parametrically switching from one configuration to the…
Extracting equilibrium information from nonequilibrium measurements is a challenge task of great importance in understanding the thermodynamic properties of physical, chemical, and biological systems. The discovery of the Jarzynski equality…
We introduce a simple physical picture to explain the process of molecular sorting, whereby specific proteins are concentrated and distilled into submicrometric lipid vesicles in eukaryotic cells. To this purpose, we formulate a model based…
Recent predictions of absolute binding free energies of host-guest complexes in aqueous solution using electronic structure theory have been encouraging for some systems, while other systems remain problematic for others. In paper I…
We present a semi-analytical free-energy model aimed at characterizing the thermodynamic properties of dense fluid helium, from the low-density atomic phase to the high-density fully ionized regime. The model is based on a free-energy…
We propose a model based on a large number of small competitive producers of renewable energies, to study the effect of subsidies on the aggregate level of capacity, taking into account a cannibalization effect. We first derive a model to…