Related papers: Equilibrium free energy differences from a linear …
Jarzynski Equality (JE) and the thermodynamic integration method are conventional methods to calculate free energy difference (FED) between two equilibrium states with constant temperature of a system. However, a number of ensemble samples…
The Jarzynski relation is a recently discovered result relating the average exponential of the work done under nonequilibrium conditions to an equilibrium free energy difference. We illustrate this remarkable relation by considering the…
Most natural and engineered processes, such as biomolecular reactions, protein folding, and population dynamics, occur far from equilibrium and, therefore, cannot be treated within the framework of classical equilibrium thermodynamics. The…
The nonequilibrium free energy theorems show how distributions of work along nonequilibrium paths are related to free energy differences between the equilibrium states at the end points of these paths. In this paper we develop a natural way…
We introduce a straightforward, single-ensemble, path sampling approach to calculate free energy differences based on Jarzynski's relation. For a two-dimensional ``toy'' test system, the new (minimally optimized) method performs roughly one…
Crook's Fluctuation Theorem and Jarzynski equality are immensely powerful tools in obtaining equilibrium properties through non-equilibrium transition between two equilibrium states. In this letter, we propose an extension to the Crook's…
Using methods of phenomenological non-equilibrium thermodynamics, the proof is performed that Jarzynski's equality is only valid in the reversible limit and that a conclusion to non-equilibrium inequalities concerning free energy and work…
Brownian dynamics simulations are used to study the detachment of a particle from a substrate. Although the model is simple and generic, we attempt to map its energy, length and time scales onto a specific experimental system, namely a bead…
We combine the formalisms of diagonal entropy and Jarzynski Equality to study the thermodynamic properties of closed quantum systems. Applying this approach to a quantum harmonic oscillator, the diagonal entropy offers a notion of…
Application of Jarzynski nonequilibrium work relation to free energy calculation is limited by the very slow convergence of the estimate when dissipation is high. We present a novel perturbation protocol able to improve the convergence of…
Estimating free-energy differences using nonequilibrium work relations, such as the Jarzynski equality, is hindered by poor convergence when work fluctuations are large. For systems governed by overdamped Langevin dynamics, we propose the…
In this paper, we study Jarzynski's equality and fluctuation theorems for diffusion processes. While some of the results considered in the current work are known in the (mainly physics) literature, we review and generalize these…
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…
Most non-equilibrium processes in thermodynamics are quantified only by inequalities, however the Jarzynski relation presents a remarkably simple and general equality relating non-equilibrium quantities with the equilibrium free energy, and…
The Jarzynski equality (JE) is known as an exact identity for nonequillibrium systems. The JE was originally formulated for isolated and isothermal systems, while Adib reported an JE extended to an isoenergetic process. In this paper, we…
We have experimentally checked the Jarzynski equality and the Crooks relation on the thermal fluctuations of a macroscopic mechanical oscillator in contact with a heat reservoir. We found that, independently of the time scale and amplitude…
When a system is driven out of equilibrium by a time-dependent protocol that modifies the Hamiltonian, it follows a nonequilibrium path. Samples of these paths can be used in nonequilibrium work theorems to estimate equilibrium quantities,…
Non-equilibrium path integral methods for computing quantum free energy differences are applied to a quantum particle trapped in a harmonic well of uniformly changing strength with the purpose of establishing the convergence properties of…
The Jarzynski Equality is a well-known and widely used identity, relating the free energy difference between two states of a system to the work done over some arbitrary, nonequilibrium transformation between the two states. Despite being…
The theory of phenomenological Non-equilibrium Thermodynamics is extended by includimg stochastic processes in order to account for recently derived thermodynamical relations such as the Jarzynski equality. Four phenomenological axioms are…