Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

Absolute Entropies and the Third Law of Thermodynamics

Absolute Entropies and the Third Law of Thermodynamics

Ludwig Edward Boltzmann developed a definition for entropy, which stated that absolute entropy is proportional to the natural logarithm of the number of possible combinations of particles. Entropy stands alone among state functions as the only one whose absolute values can be determined.Consider a gas sample confined to a container. As the container expands, the energy levels of gas molecules become more closely spaced. This increases the number of available energy states, thereby increasing...

Intrinsically Disordered Proteins

Intrinsically Disordered Proteins

Intrinsically disordered proteins are a group of proteins that do not fold into specific three-dimensional structures. Their structural flexibility allows them to complement ordered proteins to perform functions that are inaccessible to rigid structures. They are more common in eukaryotes than prokaryotes and may either be exclusively intrinsically disordered or hybrid proteins, consisting of a mix of ordered and disordered regions. The absence of a rigid structure in these proteins can be...

Calculating Standard Free Energy Changes

Calculating Standard Free Energy Changes

The free energy change for a reaction that occurs under the standard conditions of 1 bar pressure and at 298 K is called the standard free energy change. Since free energy is a state function, its value depends only on the conditions of the initial and final states of the system. A convenient and common approach to the calculation of free energy changes for physical and chemical reactions is by use of widely available compilations of standard state thermodynamic data. One method involves the...

The Molecular Nature of Internal Energy

The Molecular Nature of Internal Energy

The internal energy of a molecule is determined by its degrees of freedom, including translational, rotational, and vibrational motions. In addition to these kinetic activities, the energy of molecules is also shaped by electronic energy, intermolecular forces, and the rest-mass energy of electrons and nuclei. These factors collectively influence the energy state of the molecules. The equipartition theorem of classical mechanics provides insight into this energy distribution. It posits that the...

Third Law of Thermodynamics

Third Law of Thermodynamics

A pure, perfectly crystalline solid possessing no kinetic energy (that is, at a temperature of absolute zero, 0 K) may be described by a single microstate, as its purity, perfect crystallinity,and complete lack of motion means there is but one possible location for each identical atom or molecule comprising the crystal (W = 1). According to the Boltzmann equation, the entropy of this system is zero.

Entropy

Entropy

Salt particles that have dissolved in water never spontaneously come back together in solution to reform solid particles. Moreover, a gas that has expanded in a vacuum remains dispersed and never spontaneously reassembles. The unidirectional nature of these phenomena is the result of a thermodynamic state function called entropy (S). Entropy is the measure of the extent to which the energy is dispersed throughout a system, or in other words, it is proportional to the degree of disorder of a...

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by

Same author

Infrared thermographic imaging as a promising on-farm method to estimate parasite load in dairy goats.

Veterinary and animal science·2025

Same author

Potential Implications of Slowing Disease Progression in Amyloid-Positive Early Alzheimer's Disease: Estimates from Real-World Data.

The journal of prevention of Alzheimer's disease·2024

Same author

Impact of Differential Rates of Disease Progression in Amyloid-Positive Early Alzheimer's Disease: Findings from a Longitudinal Cohort Analysis.

The journal of prevention of Alzheimer's disease·2024

Same author

Patterns of executive functions and theory of mind in adults with a family history of alcohol use disorder: Combined group and single-case analyses.

Alcohol, clinical & experimental research·2024

Same author

Neural activations during cognitive and affective theory of mind processing in healthy adults with a family history of alcohol use disorder.

Psychological medicine·2023

Same author

Optimizing the structure of acene clusters.

The Journal of chemical physics·2023

Search research articles

Related Experiment Video

Updated: Jun 17, 2026

Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation

Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation

Published on: May 20, 2020

Computing absolute free energies of disordered structures by molecular simulation.

T Schilling¹, F Schmid

¹Institut für Physik, Johannes Gutenberg-Universität, Staudinger Weg 7, D-55099 Mainz, Germany. schillit@uni-mainz.de

The Journal of Chemical Physics

|December 23, 2009

Summary

This study introduces a novel Monte Carlo simulation method for directly calculating the free energy of disordered systems using thermodynamic integration. The technique efficiently samples integration paths for both lattice and complex off-lattice models.

More Related Videos

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Related Experiment Videos

Last Updated: Jun 17, 2026

Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation

Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation

Published on: May 20, 2020

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Area of Science:

Computational Physics
Statistical Mechanics
Materials Science

Background:

Calculating free energy in disordered systems is computationally challenging.
Existing methods often require complex approximations or extensive sampling.
Accurate free energy calculations are crucial for understanding material properties and phase transitions.

Purpose of the Study:

To develop a direct Monte Carlo simulation technique for computing free energy in disordered systems.
To establish an efficient method based on thermodynamic integration.
To demonstrate the applicability to both lattice and off-lattice models, with a focus on the latter.

Main Methods:

Utilizes thermodynamic integration with a Monte Carlo simulation approach.
Constructs an analytically solvable reference system from a representative configuration.
Proposes a specific Monte Carlo algorithm for efficient sampling of the thermodynamic integration path.

Main Results:

The presented method allows for direct computation of free energy in disordered systems.
Successfully applied to hard sphere liquids and hard disk solids with defects.
Demonstrates efficient sampling of the thermodynamic integration path for complex models.

Conclusions:

The developed Monte Carlo technique offers a direct and efficient route to free energy calculations.
The method is versatile, applicable to various disordered systems including challenging off-lattice models.
Provides a valuable tool for statistical mechanics and computational materials science research.