Related papers: Relaxation Augmented Free Energy Perturbation
We describe compressible two-phase flows by a single-velocity six-equation flow model, which is composed of the phasic mass and total energy equations, one volume fraction equation, and the mixture momentum equation. The model contains…
A new master equation to mimic the dynamics of a collection of interacting random walkers in an open system is proposed and solved numerically.In this model, the random walkers interact through excluded volume interaction (single-file…
Free energy calculations based on atomistic Hamiltonians and sampling are key to a first principles understanding of biomolecular processes, material properties, and macromolecular chemistry. Here, we generalize the Free Energy Perturbation…
Fluctuations of energy and heat are investigated during the relaxation following the instantaneous temperature quench of an extended system. Results are obtained analytically for the Gaussian model and for the large $N$ model quenched below…
Free energy perturbation (FEP) is frequently used to evaluate the free energy change of a biological process, e.g. the drug binding free energy or the ligand solvation free energy. Due to the sampling inefficiency, FEP is often employed…
Two possibile applications of the optimized expansion for the free energy of the quantum-mechanical anharmonic oscillator are discussed. The first method is for the finite temperature effective potential; the second one, for the classical…
Global equilibrium fragmentation inside a freeze out constraining volume is a working hypothesis widely used in nuclear fragmentation statistical models. In the framework of classical Lennard Jones molecular dynamics, we study how the…
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…
This paper investigates the asymptotic behavior of the Helmholtz free energy of mixtures at small compressibility. We start from a general representation for the local free energy that is valid in stable subregions of the phase diagram. On…
Ensuring a satisfactory statistical convergence of anharmonic thermodynamic properties requires sampling of many atomic configurations, however the methods to obtain those necessarily produce correlated samples, thereby reducing the…
A free particle coupled to a heat bath can exhibit a number of thermodynamic anomalies like a negative specific heat or reentrant classicality. These low-temperature phenomena are expected to be modified at very low temperatures where…
Recent developments in statistical mechanics have allowed the estimation of equilibrium free energies from the statistics of work measurements during processes that drive the system out of equilibrium. Here a different class of processes is…
We present a method for computing free-energy differences using thermodynamic integration with a neural network potential that interpolates between two target Hamiltonians. The interpolation is defined at the sample distribution level, and…
A variational model of pressure-dependent plasticity employing a time-incremental setting is introduced. A novel formulation of the dissipation potential allows one to construct the condensed energy in a variationally consistent manner. For…
We consider (2+1)-QFT at finite temperature on a product of time with a static spatial geometry. The suitably defined difference of thermal vacuum free energy for the QFT on a deformation of flat space from its value on flat space is a UV…
A relaxation process, with the associated phenomenology of sound attenuation and sound velocity dispersion, is found in a simulated harmonic Lennard-Jones glass. We propose to identify this process with the so called microscopic (or…
We algebraically prove the asymmetry in thermal relaxation in phase space in the entire range from overdamped dynamics to underdamped dynamics. We show that for the same setup as for overdamped dynamics, even in the more general case of…
If a contact of two purely elastic bodies with no sliding (infinite coefficient of friction) is subjected to superimposed oscillations in the normal and tangential directions, then a specific damping appears, that is not dependent on…
The dynamics of Lennard-Jones fluid is studied through extended mode coupling theory (MCT) with the inclusion of the slow mode of defect density. Inclusion of defect density facilitates the liquid like state for temperatures much lower than…
We carry out overdamped simulations in a simple model of jamming - a collection of bi-disperse soft core frictionless disks in two dimensions - with the aim to explore the finite size dependence of different quantities, both the relaxation…