Related papers: Guessing the upper bound free-energy difference be…
Systematic microstructure design requires reliable thermodynamic descriptions of each and all microstructure elements. While such descriptions are well established for most bulk phases, thermodynamic assessment of crystal defects is…
We study the dependence of entropy [per lattice site] of six-vertex model on boundary conditions. We start with lattices of finite size and then proceed to thermodynamic limit. We argue that the six-vertex model with periodic, anti-periodic…
We consider the statistical mechanics of a classical particle in a one-dimensional box subjected to a random potential which constitutes a Wiener process on the coordinate axis. The distribution of the free energy and all correlation…
We present a differentiable formalism for learning free energies that is capable of capturing arbitrarily complex model dependencies on coarse-grained coordinates and finite-temperature response to variation of general system parameters.…
From a recent geometric generalization of Thermodynamic Uncertainty Relations (TURs) we derive novel upper bounds on the nonlinear response of an observable of an arbitrary system undergoing a change of probabilistic state. Various…
With the help of metadynamics it is possible to calculate efficiently the free energy of systems displaying high energy barriers as a function of few selected "collective variables". In doing this, the contribution of all the other degrees…
We consider the theory of the glass transition and jamming of hard spheres in the large space dimension limit. Previous investigations were based on the assumption that the probability distribution within a "cage" is Gaussian, which is not…
Using a variant of parallel tempering, we study the changes in sampling within a simulation when the all-atom model is coupled to a Go-like potential. We find that the native structure is not the lowest-energy configuration in the all-atom…
Models of protein energetics which neglect interactions between amino acids that are not adjacent in the native state, such as the Go model, encode or underlie many influential ideas on protein folding. Implicit in this simplification is a…
We discuss the problem of partitioning a macroscopic system into a collection of independent subsystems. The partitioning of a system into replica-like subsystems is nowadays a subject of major interest in several field of theoretical and…
Grain boundary (GB) energy is a fundamental property that affects the form of grain boundary and plays an important role to unveil the behavior of polycrystalline materials. With a better understanding of grain boundary energy distribution…
We present an analysis of the role of global topology on the structural stability of folded proteins in thermal equilibrium with a heat bath. For a large class of single domain proteins, we compute the harmonic spectrum within the Gaussian…
We show that the second law of thermodynamics poses a restriction on how well we can discriminate between quantum states. By examining an ideal gas with a quantum internal degree of freedom undergoing a cycle based on a proposal by Asher…
A simple and surprisingly accurate description of spectral diffusion in deeply frozen globular proteins is constructed directly using the concept of ultrametricity of protein dynamics. Earlier the similar concept has been used for…
We find exact energy eigenvalues and eigenfunctions of the quantum bouncer in the presence of the minimal length uncertainty and the maximal momentum. This form of Generalized (Gravitational) Uncertainty Principle (GUP) agrees with various…
We investigate the relation between the binding energy and the Fermi energy and between different expressions for the pressure in cold nuclear matter. For a self-consistent calculation based on a $\Phi$ derivable $T-$matrix approximation…
A hypothetical time-variation of the gravitational constant $G$ would make neutron stars expand or contract, so the matter in their interiors would depart from beta equilibrium. This induces non-equilibrium weak reactions, which release…
We numerically study thermodynamic and structural properties of the one-component Gaussian core model (GCM) at very high densities. The solid-fluid phase boundary is carefully determined. We find that the density dependence of both the…
For small thermodynamic systems in contact with a heat bath, we determine the free energy by imposing the following two conditions. First, the quasi-static work in any configuration change is equal to the free energy difference. Second, the…
The nature of the glass transition is one of the most important unsolved problems in condensed matter physics. The difference between glasses and liquids is believed to be caused by very large free energy barriers for particle…