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Related Concept Videos

Calculating Standard Free Energy Changes02:49

Calculating Standard Free Energy Changes

23.6K
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...
23.6K
An Introduction to Free Energy01:05

An Introduction to Free Energy

9.8K
How can we compare the energy that releases from one reaction to that of another reaction? We use a measurement of free energy to quantitate these energy transfers. Scientists call this free energy Gibbs free energy (abbreviated with the letter G) after Josiah Willard Gibbs, the scientist who developed the measurement. According to the second law of thermodynamics, all energy transfers involve losing some energy in an unusable form such as heat, resulting in entropy. Gibbs free energy...
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Free Energy and Equilibrium00:55

Free Energy and Equilibrium

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The free energy change for a process may be viewed as a measure of its driving force. A negative value for ΔG represents a driving force for the process in the forward direction, while a positive value represents a driving force for the process in the reverse direction. When ΔG is zero, the forward and reverse driving forces are equal, and the process occurs in both directions at the same rate (the system is at equilibrium).
The reaction quotient, Q, is a convenient measure of the...
7.5K
Free Energy and Equilibrium02:56

Free Energy and Equilibrium

25.3K
The free energy change for a process may be viewed as a measure of its driving force. A negative value for ΔG represents a driving force for the process in the forward direction, while a positive value represents a driving force for the process in the reverse direction. When ΔGrxn is zero, the forward and reverse driving forces are equal, and the process occurs in both directions at the same rate (the system is at equilibrium).
Recall that Q is the numerical value of the mass action...
25.3K
Free Energy Changes for Nonstandard States03:25

Free Energy Changes for Nonstandard States

12.4K
The free energy change for a process taking place with reactants and products present under nonstandard conditions (pressures other than 1 bar; concentrations other than 1 M) is related to the standard free energy change according to this equation:
12.4K
Hess's Law03:40

Hess's Law

51.6K
There are two ways to determine the amount of heat involved in a chemical change: measure it experimentally, or calculate it from other experimentally determined enthalpy changes. Some reactions are difficult, if not impossible, to investigate and make accurate measurements for experimentally. And even when a reaction is not hard to perform or measure, it is convenient to be able to determine the heat involved in a reaction without having to perform an experiment.
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Related Experiment Video

Updated: Nov 9, 2025

Protocol for Measuring the Thermal Properties of a Supercooled Synthetic Sand-water-gas-methane Hydrate Sample
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Free energy change estimation: The Divide and Conquer MBAR method.

Xiangyu Jia1,2, Hu Ge1, Ye Mei2,3

  • 1Simcere Pharmaceutical, Nanjing, China.

Journal of Computational Chemistry
|April 14, 2021
PubMed
Summary

The new Divide and Conquer MBAR (DC-MBAR) method efficiently predicts free energies from multi-state simulations. This approach reduces computational cost and memory usage while maintaining accuracy comparable to traditional MBAR methods.

Keywords:
MBARaccuracycomputational costfree energyoverlap

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Last Updated: Nov 9, 2025

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Area of Science:

  • Computational chemistry
  • Statistical mechanics

Background:

  • Free energy calculations are crucial in molecular simulations.
  • Traditional MBAR methods can be computationally intensive and memory-demanding.

Purpose of the Study:

  • To introduce a novel, efficient method for free energy prediction.
  • To reduce computational and memory costs associated with multi-state simulations.

Main Methods:

  • Proposed the Divide and Conquer MBAR (DC-MBAR) method.
  • Identified adjacent states based on calculated overlap.
  • Focused on predicting free energy changes between adjacent states, incorporating relevant overlapping states.

Main Results:

  • DC-MBAR accurately predicts free energies, comparable to traditional MBAR.
  • The method demonstrates significant reductions in computation and memory requirements.
  • DC-MBAR exhibits linear scaling with the number of states, enabling efficient parallelization.

Conclusions:

  • DC-MBAR offers a more efficient and scalable approach for free energy calculations.
  • The method is highly parallelizable, leveraging HPC resources effectively.
  • DC-MBAR provides a valuable alternative for complex molecular simulations.