scholarly journals Estimation of the equilibrium free energy for glasses using the Jarzynski equality

2021 ◽  
Vol 154 (23) ◽  
pp. 231101
Author(s):  
H. A. Vinutha ◽  
Daan Frenkel
Keyword(s):  
Free Energy ◽  
Jarzynski Equality

Applying Bi-directional Jarzynski Methods to Quasi-equilibrium States

2010 ◽  
Vol 63 (3) ◽  
pp. 357 ◽  
Author(s):  
James C. Reid ◽  
Stephen R. Williams ◽  
Debra J. Searles
Keyword(s):  
Free Energy ◽  
Recent Work ◽  
Glassy State ◽  
Energy Difference ◽  
Fundamental Importance ◽  
Energy Measurement ◽  
Quasi Equilibrium ◽  
Major Advance ◽  
Free Energy Difference ◽  
Jarzynski Equality

Measuring free energy differences between states is of fundamental importance to understanding and predicting the behaviour of thermodynamic systems. The Jarzynski equality provides a method for measuring free energy differences using non-equilibrium work paths and represents a major advance of modern thermodynamics. Recent work has extended the theory by using work paths in both directions between the states to improve the accuracy of the free energy measurement. It has also been shown that the Jarzynski equality can be adapted to measure the free energy of quasi-equilibrium systems such as glasses. Here we combine these advances to accurately measure the free energy difference between a glassy state and equilibrium using bi-directional methods. For this system however, the result is not as accurate as that achieved using the work evaluated in a single direction.

scholarly journals The work-Hamiltonian connection and the usefulness of the Jarzynski equality for free energy calculations

2009 ◽  
Vol 130 (17) ◽  
pp. 171102 ◽  
Author(s):  
Eric N. Zimanyi ◽  
Robert J. Silbey
Keyword(s):  
Free Energy ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
Jarzynski Equality

scholarly journals CLASSICAL DIAMAGNETISM REVISITED

2010 ◽  
Vol 24 (30) ◽  
pp. 2899-2910 ◽  
Author(s):  
ARNAB SAHA ◽  
SOURABH LAHIRI ◽  
A. M. JAYANNAVAR
Keyword(s):  
Magnetic Field ◽  
Free Energy ◽  
Friction Coefficient ◽  
Langevin Equation ◽  
Charged Particles ◽  
Real Space ◽  
Fluctuation Theorems ◽  
Infinite Systems ◽  
Langevin Approach ◽  
Jarzynski Equality

The well-known Bohr–van Leeuwen Theorem states that the orbital diamagnetism of classical charged particles is identically zero in equilibrium. However, results based on real space–time approach using the classical Langevin equation predicts non-zero diamagnetism for classical unbounded (finite or infinite) systems. Here we show that the recently discovered Fluctuation Theorems, namely, the Jarzynski Equality or the Crooks Fluctuation Theorem surprisingly predicts a free energy that depends on magnetic field as well as on the friction coefficient, in outright contradiction to the canonical equilibrium results. However, in the cases where the Langevin approach is consistent with the equilibrium results, the Fluctuation Theorems lead to results in conformity with equilibrium statistical mechanics. The latter is demonstrated analytically through a simple example that has been discussed recently.

scholarly journals Free energy evaluation in polymer translocation via Jarzynski equality

2014 ◽  
Vol 378 (26-27) ◽  
pp. 1767-1772 ◽  
Author(s):  
Felipe Mondaini ◽  
L. Moriconi
Keyword(s):  
Free Energy ◽  
Energy Evaluation ◽  
Jarzynski Equality ◽  
Polymer Translocation

Towards bulk thermodynamics via non-equilibrium methods: gaseous methane as a case study

2015 ◽  
Vol 17 (3) ◽  
pp. 1966-1979 ◽  
Author(s):  
Mirco Zerbetto ◽  
Diego Frezzato
Keyword(s):  
Free Energy ◽  
Equation Of State ◽  
Bulk Materials ◽  
Bulk Thermodynamics ◽  
Jarzynski Equality ◽  
Derivatives Of ◽  
Non Equilibrium

The equation of state of bulk materials is achieved via thermodynamic derivatives of the free energy yielded by nonequilibrium transformations and Jarzynski equality.

Free energy for protein folding from nonequilibrium simulations using the Jarzynski equality

2006 ◽  
Vol 125 (20) ◽  
pp. 204910 ◽  
Author(s):  
Daniel K. West ◽  
Peter D. Olmsted ◽  
Emanuele Paci
Keyword(s):  
Free Energy ◽  
Protein Folding ◽  
Jarzynski Equality

scholarly journals Jarzynski equality for superconducting optical cavities: An alternative path to determine Helmholtz free energy

2019 ◽  
Vol 520 ◽  
pp. 26-34
Author(s):  
Josiane Oliveira Rezende de Paula ◽  
J.G. Peixoto de Faria ◽  
J.G.G. de Oliveira ◽  
Ricardo de Carvalho Falcão ◽  
Adélcio C. Oliveira
Keyword(s):  
Free Energy ◽  
Helmholtz Free Energy ◽  
Optical Cavities ◽  
Alternative Path ◽  
Jarzynski Equality

scholarly journals Gamma estimator of Jarzynski equality for recovering binding energies from noisy dynamic data sets

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Zhifeng Kuang ◽  
Kristi M. Singh ◽  
Daniel J. Oliver ◽  
Patrick B. Dennis ◽  
Carole C. Perry ◽  
...  
Keyword(s):  
Free Energy ◽  
Single Molecule ◽  
Fundamental Problem ◽  
Small Sample Size ◽  
Small Sample ◽  
Binding Energies ◽  
External Work ◽  
Work Distribution ◽  
Jarzynski Equality ◽  
The Mean

Abstract A fundamental problem in thermodynamics is the recovery of macroscopic equilibrated interaction energies from experimentally measured single-molecular interactions. The Jarzynski equality forms a theoretical basis in recovering the free energy difference between two states from exponentially averaged work performed to switch the states. In practice, the exponentially averaged work value is estimated as the mean of finite samples. Numerical simulations have shown that samples having thousands of measurements are not large enough for the mean to converge when the fluctuation of external work is above 4 kBT, which is easily observable in biomolecular interactions. We report the first example of a statistical gamma work distribution applied to single molecule pulling experiments. The Gibbs free energy of surface adsorption can be accurately evaluated even for a small sample size. The values obtained are comparable to those derived from multi-parametric surface plasmon resonance measurements and molecular dynamics simulations.

Polyelectrolyte Adsorption on a Charged Surface. Free Energy Calculation from Monte Carlo Simulations Using Jarzynski Equality

2008 ◽  
Vol 41 (21) ◽  
pp. 8267-8274 ◽  
Author(s):  
Claudio F. Narambuena ◽  
Dante M. Beltramo ◽  
Ezequiel P. M. Leiva
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Monte Carlo Simulations ◽  
Surface Free Energy ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
Charged Surface ◽  
Polyelectrolyte Adsorption ◽  
Jarzynski Equality
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