Related papers: Thermolubricity and the Jarzynski equality
Recently there has been growing interest in extending the thermodynamic method from static configurations to dynamical trajectories. In this approach, ensembles of trajectories are treated in an analogous manner to ensembles of…
We consider in this paper, a few important issues in non-equilibrium work fluctuations and their relations to equilibrium free energies. First we show that Jarzynski identity can be viewed as a cumulant expansion of work. For a switching…
When a thermally isolated system performs a driving process in the quasistatic regime, its variation of average energy is equal to its quasistatic work. Even though presenting this simple definition, few attempts have been made to describe…
The spin-dependent thermoelectric properties of silicene nanoribbon heterostructures are investigated, in which the central conductor contains a random distribution of vacancies and is connected to two pristine leads of the same material,…
We investigate theoretically the electromechanical properties of freely suspended nanowires that are in tunnelling contact with the tip of a scanning tunnelling microscope (STM) and two supporting metallic leads. The aim of our analysis is…
Thermo-elasticity couples the deformation of an elastic (solid) body to its temperature and vice-versa. It is a solid-like property. Highlighting such property in liquids is a paradigm shift: it requires long-range collective interactions…
Non-equilibrium molecular dynamics simulations, of crucial importance in sliding friction, are hampered by arbitrariness and uncertainties in the removal of the frictionally generated Joule heat. Building upon general pre-existing…
Starting from the second law of thermodynamics applied to an isolated system consisting of the system surrounded by an extremely large medium, we formulate a general non-equilibrium thermodynamic description of the system when it is out of…
Recent ideas based on the properties of assemblies of frictionless particles in mechanical equilibrium provide a perspective of amorphous systems different from that offered by the traditional approach originating in liquid theory. The…
At low temperature, T -> 0, the yield stress of a perfect crystal is equal to its so called theoretical strength. The yield stress of non-perfect crystals is controlled by the stress threshold of dislocation mobility. A non-crystalline…
Superlubricity is a frictionless tribological state sometimes occurring in nanoscale material junctions. It is often associated with incommensurate surface lattice structures appearing at the interface. Here, by using the recently…
We propose a checking parameter utilizing the breaking of the Jarzynski equality in the simulated annealing method using the Monte Carlo method. This parameter is based on the Jarzynski equality. By using this parameter, to detect that the…
Non-equilibrium molecular dynamics (NEMD) simulations of fluid flow have highlighted the peculiarities of nanoscale flows compared to classical fluid mechanics; in particular, boundary conditions can deviate from the no-slip behavior at…
The equilibrium free energy landscape of off-lattice model heteropolymers as a function of an internal coordinate, namely the end-to-end distance, is reconstructed from out-of-equilibrium steered molecular dynamics data. This task is…
A result of great theoretical and experimental interest, Jarzynski equality predicts a free energy change $\Delta F$ of a system at inverse temperature $\beta$ from an ensemble average of non-equilibrium exponential work, i.e., $\langle…
We used the atomic force microscope to manipulate and unfold individual molecules of the titin I27 domain and reconstructed its free energy surface using Jarzynski's equality. The free energy surface for both stretching and unfolding was…
We use Newtonian and overdamped Langevin dynamics to study long flexible polymers dragged by an external force at a constant velocity $v$. The work $W$ by that force depends on the initial state of the polymer and the details of the…
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…
An overview of computer simulations of tribology is presented. The chapter begins with a brief overview of simulation techniques and the special requirements for simulations of tribological processes. Then simple one-dimensional models of…
Two-state models provide phenomenological descriptions of many different systems, ranging from physics to chemistry and biology. We investigate work fluctuations in an ensemble of two-state systems driven out of equilibrium under the action…