Related papers: Free energy approach to micellization and aggregat…
We propose a method of free energy calculation for a system of interacting particles arranged in a Bravais lattice. It will be shown how to treat divergences for infinite unbounded systems with "catastrophic" potetntials like Coulomb and…
We generalize a recently investigated lattice model of semiflexible polymers formed under equilibrium polymerization in a solution and conduct a comprehensive investigation of its melting properties. The model is characterized by six…
A `polydisperse' system has an infinite number of conserved densities. We give a rational procedure for projecting its infinite-dimensional free energy surface onto a subspace comprising a finite number of linear combinations of densities…
A variety of energy resources has been identified as being flexible in their electric energy consumption or generation. This energetic flexibility can be used for various purposes such as minimizing energy procurement costs or providing…
We investigate the transient bubbles that spontaneously appear in a simple liquid using molecular simulations. The objective is to deduce the free-energy of formation of the bubbles $W(s)$ from the bubble size distribution $p(s)$ through…
Non-equilibrium thermodynamics has long been an area of substantial interest to ecologists because most fundamental biological processes, such as protein synthesis and respiration, are inherently energy-consuming. Microbial communities are…
A free-energy functional for a crystal that contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function is developed. The free-energy functional is used to investigate the crystallization of fluids…
The conformational free energy landscape of a system is a fundamental thermodynamic quantity of importance particularly in the study of soft matter and biological systems, in which the entropic contributions play a dominant role. While…
Although free electron models have been established in order to capture the essential physics of interfacial and bulk properties in metals, some issues still remain regarding the application of free electron models to thin metal films. One…
Free energy as a function of polarization is calculated for the square-lattice $J_1$-$J_2$ Ising model for $J_2 < |J_1|/2$ using the random local field approximation (RLFA) and Monte Carlo (MC) simulations. Within RLFA, it reveals a…
We analyse the finite-size corrections to the free energy of crystals with a fixed center of mass. When we explicitly correct for the leading ($\ln N/N$) corrections, the remaining free energy is found to depend linearly on 1/N.…
The molecular distributions obtained from canonical Monte Carlo simulations can be used to find an approximate interaction energy. This serves as the basis of a method for estimating the binding free energy for a ligand to a protein which…
It has recently been shown that the Helmholtz free energy difference between two equilibrium configurations of a system may be obtained from an ensemble of finite-time (nonequilibrium) measurements of the work performed in switching an…
Recent experiments indicate that electromagnetic hysteresis behavior can be exhibited at the molecular level.A MD simulation using 2-body potentials and switches to form and break bonds is implemented to determine whether chemical reaction…
We investigate a variational theory for magnetoelastic solids under the incompressibility constraint. The state of the system is described by deformation and magnetization. While the former is classically related to the reference…
In the setting of continuum elasticity, phase transformations involving martensitic variants are modeled by a free energy density function that is non-convex in strain space. Here, we adopt an existing mathematical model in which we…
Quantifying the outcomes of cells collisions is a crucial step in building the foundations of a kinetic theory of living matter. Here, we develop a mechanical theory of such collisions by first representing individual cells as extended…
In equilibrium, the collective behaviour of particles interacting via steep, short-ranged potentials is well captured by the virial expansion of the free energy at low density. Here, we extend this approach beyond equilibrium to the case of…
The full theoretical analysis of the kinetics of multicomponent nucleation is presented. The relief of the free energy with surface excesses was analyzed, the valleys and ridges were described, their mutual interaction was studied. The new…
Biomolecular machines are protein complexes that convert between different forms of free energy. They are utilized in nature to accomplish many cellular tasks. As isothermal nonequilibrium stochastic objects at low Reynolds number, they…