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Related Concept Videos

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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Calculating Standard Free Energy Changes02:49

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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...
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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 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...
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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...
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Free Energy01:21

Free Energy

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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...
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Non-equilibrium Trajectory Sampling (NETS) method for generating free-energy landscapes and steady-state

Mohsen Farshad1, Akwasi Nana Prempeh Ansah-Antwi1, Pedro H Amorim Valença1

  • 1Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana 46556, USA.

The Journal of Chemical Physics
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This summary is machine-generated.

This study introduces a new method to calculate free-energy profiles and steady-state distributions using short simulations. This approach aids in understanding complex material and engineering processes.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Chemical Engineering

Background:

  • Calculating free-energy profiles is crucial for understanding molecular processes.
  • Existing methods often require equilibrium simulations or prior knowledge of the system.

Purpose of the Study:

  • To develop a novel, versatile method for constructing free-energy profiles and steady-state distributions.
  • To enable analysis from both equilibrium and non-equilibrium simulation trajectories.
  • To provide insights into rate-limiting configurations for various applications.

Main Methods:

  • Utilizes a swarm of short simulations with varying initial conditions.
  • Tracks final states to construct a transition matrix.
  • Employs the primary eigenvector of the transition matrix to determine steady-state distributions and free energy profiles.

Main Results:

  • Successfully generated free-energy profiles for a one-dimensional barrier potential.
  • Accurately captured particle distribution under a temperature gradient (thermophoresis).
  • Demonstrated the method's effectiveness without prior knowledge of the free energy landscape.

Conclusions:

  • The novel method provides an efficient way to determine free energy profiles and steady-state distributions.
  • Applicable to diverse fields including transport processes, complexation, and adsorption.
  • Offers potential for advancements in materials and engineering applications.