Related papers: Work relation for determining the mixing free ener…
The connection between work and changes in the Hamiltonian for a system with a time-dependent Hamiltonian has recently been called into question, casting doubt on the usefulness of the Jarzynski equality for calculating free energy changes.…
The Jarzynski equality allows the calculation of free-energy differences using values of work measured from nonequilibrium trajectories. The number of trajectories required to accurately estimate free-energy differences in this way grows…
Recent years have witnessed major advances in our understanding of nonequilibrium processes. The Jarzynski equality, for example, provides a link between equilibrium free energy differences and finite-time, nonequilibrium dynamics. We…
The excess free energy of a molecular cluster is a key quantity in models of the nucleation of droplets from a metastable vapour phase; it is often viewed as the free energy arising from the presence of an interface between the two phases.…
We consider the task of extracting work from quantum systems in the resource theory perspective of thermodynamics, where free states are arbitrary thermal states, and allowed operations are energy conserving unitary transformations. Taking…
According to the second law of thermodynamics, for every transformation performed on a system which is in contact with an environment of fixed temperature, the extracted work is bounded by the decrease of the free energy of the system.…
We investigate the statistics of work performed on a noninteracting electron gas confined into a ring as a threaded magnetic field is turned on. For an electron gas initially prepared in a grand canonical state it is demonstrated that the…
Fluctuation relations allow for the computation of equilibrium properties, like free energy, from an ensemble of non-equilibrium dynamics simulations. Computing them for quantum systems, however, can be difficult, as performing dynamic…
The mixing of two different gases is one of the most common natural phenomena, with applications ranging from CO$_2$ capture to water purification. Traditionally, mixing is analyzed in the context of local thermal equilibrium, where systems…
The interest in active matter stimulates the need to generalize thermodynamic description and relations to active matter systems, which are intrinsically out of equilibrium. One important example is the Jarzynski relation, which links the…
We give a quantum version of the Jarzynski relation between the distribution of work done over a certain time-interval on a system and the difference of equilibrium free energies. The main new ingredient is the identification of work…
We investigate the connection between recent results in quantum thermodynamics and fluctuation relations by adopting a fully quantum mechanical description of thermodynamics. By including a work system whose energy is allowed to fluctuate,…
A main goal of single-molecule experiments is to evaluate equilibrium free energy differences by applying fluctuation relations to repeated work measurements along irreversible processes. We quantify the error that is made in a free energy…
In this study, we carried out equilibrium molecular dynamics (EMD) simulations of the liquid-liquid interface between two different Lennard-Jones components with varying miscibility, where we examined the relation between the interfacial…
The nonequilibrium work relation, or Jarzynski equality, establishes a statistical relationship between a series of nonequilibrium experiments on a system subjected to thermal fluctuations and a hypothetical experiment at thermodynamic…
The formulation of the First and Second Principles of thermodynamics for a particle in contact with a heat bath and submitted to an external force is analyzed, by means of the Boltzmann-Lorentz kinetic equation. The possible definitions of…
The free energy of mixing and the entropy of mixing for Cu$_{x}$Al$_{1-x}$ liquid binary alloys have been systematically investigated by using the electronic theory of metals along with the perturbation approach at a thermodynamic state…
Jarzynski's equality (JE) allows us to compute free energy differences from distributions of work. In molecular dynamics simulations, the traditional way of constructing work distributions is to perform as many pulling simulations as…
Jarzynski's equality sets a strong bound on the probability of violating the second law of thermodynamics by extracting work beyond the free energy difference. We derive finite-time refinements to this bound for driven systems in contact…
Alchemical free energy calculations are a useful tool for predicting free energy differences associated with the transfer of molecules from one environment to another. The hallmark of these methods is the use of "bridging" potential energy…