Related papers: Equilibrium Equality for Free Energy Difference
We look for upper bounds of the relative energy difference of two pure quantum states with a fixed fidelity between them or upper bounds of the fidelity for a fixed relative energy difference. The results depend on the concrete families of…
It has recently been shown that the Helmholtz free energy difference between two equilibrium configurations of a system may be obtained from an ensemble of finite-time (nonequilibrium) measurements of the work performed in switching an…
We consider the notion of thermal equilibrium for an individual closed macroscopic quantum system in a pure state, i.e., described by a wave function. The macroscopic properties in thermal equilibrium of such a system, determined by its…
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…
Thermodynamic phase transitions, a central concept in physics and chemistry, are typically controlled by an interplay of enthalpic and entropic contributions. In most cases, the estimation of the enthalpy in simulations is straightforward…
We study a class of non-equilibrium lattice models describing local redistributions of a globally conserved quantity, which is interpreted as an energy. A particular subclass can be solved exactly, allowing to define a statistical…
Calorimetry for equilibrium systems aims to determine the available microscopic occupation and distribution of energy levels by measuring thermal response. Nonequilibrium versions are expected to add information on the dynamical…
The classical wave-particle Hamiltonian is considered in its generalized version, where two modes are assumed to interact with the co-evolving charged particles. The equilibrium statistical mechanics solution of the model is worked out…
Thermodynamic length is a metric distance between equilibrium thermodynamic states. Among other interesting properties, this metric asymptotically bounds the dissipation induced by a finite time transformation of a thermodynamic system. It…
The development of reliable methods for estimating microcanonical averages constitutes an important issue in statistical mechanics. One possibility consists of calculating a given microcanonical quantity by means of typical relations in the…
Systematic inaccuracy is inherent in any computational estimate of a non-linear average, due to the availability of only a finite number of data values, N. Free energy differences (DF) between two states or systems are critically important…
Classical thermodynamics treats temperature as a state variable characterizing systems in equilibrium with idealized infinite reservoirs. We argue that this framing, while computationally exact, obscures an essential physical reality: any…
Small thermodynamic systems exhibit peculiar behavior different from that observed in long-scale systems. Non-equilibrium processes taking place in those systems are strongly influenced by the presence of fluctuations which can be large.…
Fast and accurate evaluation of free energy has broad applications from drug design to material engineering. Computing the absolute free energy is of particular interest since it allows the assessment of the relative stability between…
We investigate the effective temperature of a harmonic chain whose two ends are coupled to two baths at different temperatures. We propose to take the weighted average temperature as the effective temperature of the system. The weight…
The free-energy lattice Boltzmann (LB) model is one of the major multiphase models in the LB community. The present study is focused on a class of free-energy LB models in which the divergence of thermodynamic pressure tensor or its…
The Targeted Free Energy Perturbation (TFEP) method aims to overcome the time-consuming and computer-intensive stratification process of standard methods for estimating the free energy difference between two states. To achieve this, TFEP…
Understanding and manipulating work fluctuations in microscale and nanoscale systems are of both fundamental and practical interest. For example, aspects of work fluctuations will be an important factor in designing nanoscale heat engines.…
For classical discrete systems under constant composition typically refferred to substitutional alloys, we propose calculation method of Helmholtz free energy based on a set of special microscopic states. The advantage of the method is that…
Nonequilibrium processes of small systems such as molecular machines are ubiquitous in biology, chemistry and physics, but are often challenging to comprehend. In the past two decades, several exact thermodynamic relations of nonequilibrium…