Work and heat probability distributions in out-of-equilibrium systems

We review and discuss the equations governing the distribution of work done on a system which is driven out of equilibrium by external manipulation, as well as those governing the entropy flow to a reservoir in a nonequilibrium system. We take advantage of these equations to investigate the path phase transition in a manipulated mean-field Ising model and the large-deviation function for the heat flow in the asymmetric exclusion process with periodically varying transition probabilities.Comment: Contribution to Proceedings of "Work, Dissipation, and Fluctuations in Nonequilibrium Physics", Brussels, 200

Maximum power operation of interacting molecular motors

We study the mechanical and thermodynamic properties of different traffic models for kinesin which are relevant in biological and experimental contexts. We find that motor-motor interactions play a fundamental role by enhancing the thermodynamic efficiency at maximum power of the motors, as compared to the non-interacting system, in a wide range of biologically compatible scenarios. We furthermore consider the case where the motor-motor interaction directly affects the internal chemical cycle and investigate the effect on the system dynamics and thermodynamics.Comment: 19 pages, 22 figure

Evaluation of free energy landscapes from manipulation experiments

A fluctuation relation, which is an extended form of the Jarzynski equality, is introduced and discussed. We show how to apply this relation in order to evaluate the free energy landscape of simple systems. These systems are manipulated by varying the external field coupled with a systems' internal characteristic variable. Two different manipulation protocols are here considered: in the first case the external field is a linear function of time, in the second case it is a periodic function of time. While for simple mean field systems both the linear protocol and the oscillatory protocol provide a reliable estimate of the free energy landscape, for a simple model ofhomopolymer the oscillatory protocol turns out to be not reliable for this purpose. We then discuss the possibility of application of the method here presented to evaluate the free energy landscape of real systems, and the practical limitations that one can face in the realization of an experimental set-up

Work probability distribution in systems driven out of equilibrium

We derive the differential equation describing the time evolution of the work probability distribution function of a stochastic system which is driven out of equilibrium by the manipulation of a parameter. We consider both systems described by their microscopic state or by a collective variable which identifies a quasiequilibrium state. We show that the work probability distribution can be represented by a path integral, which is dominated by ``classical'' paths in the large system size limit. We compare these results with simulated manipulation of mean-field systems. We discuss the range of applicability of the Jarzynski equality for evaluating the system free energy using these out-of-equilibrium manipulations. Large fluctuations in the work and the shape of the work distribution tails are also discussed

Mechanical unfolding and refolding pathways of ubiquitin

Mechanical unfolding and refolding of ubiquitin are studied by Monte Carlo simulations of a Go model with binary variables. The exponential dependence of the time constants on the force is verified, and folding and unfolding lengths are computed, with good agreement with experimental results. Furthermore, the model exhibits intermediate kinetic states, as observed in experiments. Unfolding and refolding pathways and intermediate states, obtained by tracing single secondary structure elements, are consistent with simulations of previous all-atom models and with the experimentally observed step sizes

Efficiency at maximum power of motor traffic on networks

We study motor traffic on Bethe networks subject to hard-core exclusion for both tightly coupled one-state machines and loosely coupled two-state machines that perform work against a constant load. In both cases we find an interaction-induced enhancement of the efficiency at maximum power (EMP) as compared to non-interacting motors. The EMP enhancement occurs for a wide range of network and single motor parameters and is due to a change in the characteristic load-velocity relation caused by phase transitions in the system. Using a quantitative measure of the trade-off between the EMP enhancement and the corresponding loss in the maximum output power we identify parameter regimes where motor traffic systems operate efficiently at maximum power without a significant decrease in the maximum power output due to jamming effects.Comment: 9 pages, 9 figures, submitted to Phys. Rev.

The distribution function of entropy flow in stochastic systems

We obtain a simple direct derivation of the differential equation governing the entropy flow probability distribution function of a stochastic system first obtained by Lebowitz and Spohn. Its solution agrees well with the experimental results of Tietz et al [2006 {\it Phys. Rev. Lett.} {\bf 97} 050602]. A trajectory-sampling algorithm allowing to evaluate the entropy flow distribution function is introduced and discussed. This algorithm turns out to be effective at finite times and in the case of time-dependent transition rates, and is successfully applied to an asymmetric simple exclusion process

Heat flow in chains driven by thermal noise

We consider the large deviation function for a classical harmonic chain composed of N particles driven at the end points by heat reservoirs, first derived in the quantum regime by Saito and Dhar and in the classical regime by Saito and Dhar and Kundu et al. Within a Langevin description we perform this calculation on the basis of a standard path integral calculation in Fourier space. The cumulant generating function yielding the large deviation function is given in terms of a transmission Green's function and is consistent with the fluctuation theorem. We find a simple expression for the tails of the heat distribution which turn out to decay exponentially. We, moreover, consider an extension of a single particle model suggested by Derrida and Brunet and discuss the two-particle case. We also discuss the limit for large N and present a closed expression for the cumulant generating function. Finally, we present a derivation of the fluctuation theorem on the basis of a Fokker-Planck description. This result is not restricted to the harmonic case but is valid for a general interaction potential between the particles.Comment: Latex: 26 pages and 9 figures, appeared in J. Stat. Mech. P04005 (2012

Changing the mechanical unfolding pathway of FnIII10 by tuning the pulling strength

We investigate the mechanical unfolding of the tenth type III domain from fibronectin, FnIII10, both at constant force and at constant pulling velocity, by all-atom Monte Carlo simulations. We observe both apparent two-state unfolding and several unfolding pathways involving one of three major, mutually exclusive intermediate states. All the three major intermediates lack two of seven native beta-strands, and share a quite similar extension. The unfolding behavior is found to depend strongly on the pulling conditions. In particular, we observe large variations in the relative frequencies of occurrence for the intermediates. At low constant force or low constant velocity, all the three major intermediates occur with a significant frequency. At high constant force or high constant velocity, one of them, with the N- and C-terminal beta-strands detached, dominates over the other two. Using the extended Jarzynski equality, we also estimate the equilibrium free-energy landscape, calculated as a function of chain extension. The application of a constant pulling force leads to a free-energy profile with three major local minima. Two of these correspond to the native and fully unfolded states, respectively, whereas the third one can be associated with the major unfolding intermediates.Comment: 15 pages, 9 figure