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Related Concept Videos

Entropy and the Second Law of Thermodynamics01:20

Entropy and the Second Law of Thermodynamics

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The second law of thermodynamics can be stated quantitatively using the concept of entropy. Entropy is the measure of disorder of the system.
The relation  between entropy and disorder can be illustrated with the example of the phase change of ice to water. In ice, the molecules are located at specific sites giving a solid state, whereas, in a liquid form, these molecules are much freer to move. The molecular arrangement has therefore become more randomized. Although the change in average...
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In the quest to identify a property that may reliably predict the spontaneity of a process, a promising candidate has been identified: entropy. Scientists refer to the measure of randomness or disorder within a system as entropy. High entropy means high disorder and low energy. To better understand entropy, think of a student’s bedroom. If no energy or work were put into it, the room would quickly become messy. It would exist in a very disordered state, one of high entropy. Energy must be...
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The process of surrounding a solute with solvent is called solvation. It involves evenly distributing the solute within the solvent. The rule of thumb for determining a solvent for a given compound is that like dissolves like. A good solvent has molecular characteristics similar to those of the compound to be dissolved. For example, polar solutions dissolve polar solutes, and apolar solvents dissolve apolar solutes. A polar solvent is a solvent that has a high dielectric constant (ϵ...
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Applications of EEG Neuroimaging Data: Event-related Potentials, Spectral Power, and Multiscale Entropy
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Exploration of Entropy Pair Functional Theory.

Clifton C Sluss1, Jace Pittman1, Donald M Nicholson2

  • 1Department of Materials Science & Engineering, University of Tennessee, Knoxville, TN 37996, USA.

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|May 28, 2022
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Summary

Entropy Pair Functional Theory (EPFT) accurately calculates excess entropy using molecular dynamics (MD) simulations. This method works for various many-body potentials, advancing entropy calculations for complex materials.

Keywords:
Tersoffcopperentropy pair functionalironmodified embedded-atom methodmolecular dynamics simulationsilicon

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Area of Science:

  • Computational materials science
  • Statistical mechanics
  • Thermodynamics

Background:

  • Calculating excess entropy from molecular dynamics (MD) simulations is challenging.
  • Traditional methods like thermodynamic integration are computationally intensive.
  • Previous work showed a functional based on the pair correlation function (PCF) could estimate iron's excess entropy.

Purpose of the Study:

  • To assess the general applicability of the Entropy Pair Functional Theory (EPFT) for calculating excess entropy.
  • To test EPFT with various many-body interaction potentials.
  • To advance towards a universal functional for entropy determination.

Main Methods:

  • Applied the Entropy Pair Functional Theory (EPFT) to systems simulated with many-body potentials.
  • Utilized modified embedded atom method (MEAM) potentials for Fe and Cu.
  • Employed a Tersoff potential for Si.

Main Results:

  • EPFT demonstrated robust performance in determining excess entropy across diverse systems.
  • The approach successfully handled complex many-body interactions.
  • Accurate excess entropy calculations were achieved for Fe, Cu, and Si.

Conclusions:

  • EPFT is a generally applicable and robust method for calculating excess entropy in MD simulations.
  • This work validates EPFT for potentials beyond simple pair potentials.
  • The findings pave the way for a universal Entropy Pair Functional (EPF) for various simulations.