Related papers: Free energy approach to micellization and aggregat…
We present a detailed study on the properties of the free energy density at the high temperature by applying the principle of maximum conformality (PMC) scale-setting method within the effective field theory. The PMC utilizes the…
In this chapter, we discuss recent advances and new opportunities through methods of machine learning for the field of classical density functional theory, dealing with the equilibrium properties of thermal nano- and micro-particle systems…
Metadynamics is an established sampling method aimed at reconstructing the free-energy surface relative to a set of appropriately chosen collective variables. In standard metadynamics the free-energy surface is filled by the addition of…
We consider a binary system of small and large spheres of finite size in a continuous medium interacting via a non-negative potential. We work in the canonical ensemble and compute upper and lower bound for the free energy at finite and…
The present paper proposes an adaptive biasing potential for the computation of free energy landscapes. It is motivated by statistical learning arguments and unifies the tasks of biasing the molecular dynamics to escape free energy wells…
We present a mesoscale field theory unifying the modeling of growth, elasticity, and dislocations in quasicrystals. The theory is based on the amplitudes entering their density-wave representation. We introduce a free energy functional for…
Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies which is used in computational drug discovery. However, in…
Exact free energy minimization is a convex optimization problem that is usually approximated with stochastic sampling methods. Deterministic approximations have been less successful because many desirable properties have been difficult to…
The phase transition kinetics in three phase systems was investigated using the numerically efficient cell dynamics method. A phasefield model with a simple analytical free energy and single order parameter was used to study the kinetics…
A diffuse-interface model for microstructure with an arbitrary number of components and phases was developed from basic thermodynamic and kinetic principles and formalized within a variational framework. The model includes a composition…
We present a new multiphase-field theory for describing pattern formation in multi-domain and/or multi-component systems. The construction of the free energy functional and the dynamic equations is based on criteria that ensure mathematical…
We consider a free energy on the sphere that contains an entropy associated to nonlinear fast diffusion, and a nonlocal interaction energy. The two components of the free energy compete with each other, as one favours spreading and the…
We develop a free energy framework to describe the response of glasses to applied stress. Unlike crystals, for which the free energy increases quadratically with strain due to affine displacements, for glasses, the nonequilibrium free…
Hypotheses: Quantitative molecular-thermodynamic theory of the growth of giant wormlike micelles in mixed nonionic surfactant solutions can be developed on the basis of a generalized model, which includes the classical phase separation and…
We present a technique for calculating free-energy profiles for the nucleation of multicomponent structures that contain as many species as building blocks. We find that a key factor is the topology of the graph describing the connectivity…
We use statistical mechanics to study model-based Bayesian data clustering. In this approach, each partition of the data into clusters is regarded as a microscopic system state, the negative data log-likelihood gives the energy of each…
A generalization of the free energy perturbation identity is derived, and a computational strategy based on this result is presented. A simple example illustrates the efficiency gains that can be achieved with this method.
Several research groups have recently reported {\em ab initio} calculations of the melting properties of metals based on density functional theory, but there have been unexpectedly large disagreements between results obtained by different…
The free energy principle has been proposed as a unifying account of brain function. It is closely related, and in some cases subsumes, earlier unifying ideas such as Bayesian inference, predictive coding, and active learning. This article…
We report a characterization of the relative stability and structural behavior of various micellar crystals of an athermal model of AB-diblock copolymers in solution. We adopt a previously devel- oped coarse-graining representation of the…