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Related Concept Videos

Free Energy01:21

Free Energy

42.3K
Free energy—abbreviated as G for the scientist Gibbs who discovered it—is a measurement of useful energy that can be extracted from a reaction to do work. It is the energy in a chemical reaction that is available after entropy is accounted for. Reactions that take in energy are considered endergonic and reactions that release energy are exergonic. Plants carry out endergonic reactions by taking in sunlight and carbon dioxide to produce glucose and oxygen. Animals, in turn, break...
42.3K
Gibbs Free Energy02:39

Gibbs Free Energy

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One of the challenges of using the second law of thermodynamics to determine if a process is spontaneous is that it requires measurements of the entropy change for the system and the entropy change for the surroundings. An alternative approach involving a new thermodynamic property defined in terms of system properties only was introduced in the late nineteenth century by American mathematician Josiah Willard Gibbs. This new property is called the Gibbs free energy (G) (or simply the free...
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Free Energy Changes for Nonstandard States03:25

Free Energy Changes for Nonstandard States

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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:
10.8K
Free Energy and Equilibrium02:56

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 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...
20.3K
Free Energy and Equilibrium00:55

Free Energy and Equilibrium

7.7K
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...
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Energy Diagrams - II01:10

Energy Diagrams - II

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Energy diagrams are important to understand the dynamics of a system. The topology of an energy diagram helps illustrate the equilibrium points of the system.
The point in the energy diagram at which the system’s potential energy is the lowest is known as the local minima. The system tends to stay in this position indefinitely unless acted upon by a net force. The slope of the potential energy diagram at the local minima is zero, indicating that zero net force is acting on the system. The...
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Escaping free-energy minima.

Alessandro Laio1, Michele Parrinello

  • 1Centro Svizzero di Calcolo Scientifico, Via Cantonale, CH-6928 Manno, Switzerland.

Proceedings of the National Academy of Sciences of the United States of America
|September 25, 2002
PubMed
Summary
This summary is machine-generated.

This study presents a novel coarse-grained dynamics method to efficiently explore complex free energy landscapes. The approach uses history-dependent potentials to accurately map system properties, aiding molecular simulations.

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Area of Science:

  • Computational chemistry
  • Statistical mechanics
  • Molecular dynamics

Background:

  • Exploring multidimensional free energy surfaces (FESs) is crucial for understanding complex systems.
  • Traditional methods face challenges in efficiently sampling FESs of many-body systems.

Purpose of the Study:

  • To introduce a novel coarse-grained non-Markovian dynamics method for FES exploration.
  • To enable efficient and accurate determination of FESs using collective coordinates.

Main Methods:

  • Utilizing coarse-grained non-Markovian dynamics.
  • Incorporating a history-dependent potential term into the dynamics.
  • Defining dynamics within a reduced space of collective coordinates.

Main Results:

  • Demonstrated efficient exploration and accurate determination of FESs.
  • Successfully applied the method to NaCl dissociation in water.
  • Validated the approach for conformational changes of dialanine in solution.

Conclusions:

  • The developed method offers a powerful tool for analyzing complex molecular systems.
  • History-dependent potentials are effective in filling FES minima for enhanced sampling.
  • The approach is versatile for various chemical and biological problems.