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Related Concept Videos

Third Law of Thermodynamics02:38

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.
Entropy02:39

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...
Entropy01:18

Entropy

The first law of thermodynamics is quantitatively formulated via an equation relating the internal energy of a system, the heat exchanged by it, and the work done on it. A quantitative formulation of the second law of thermodynamics leads to defining a state function, the entropy.
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Consider an infinitesimal step in the expansion, which...
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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...
Entropy and Solvation02:05

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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 ≥ 15); an...
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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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Bulk and Thin Film Synthesis of Compositionally Variant Entropy-stabilized Oxides
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Binding entropy and its application to solids.

Vladimir G Tsirelson1, Agnes Nagy

  • 1Quantum Chemistry Department, Mendeleev University of Chemical Technology, Miusskaya Sq. 9, Moscow, 125047 Russia. anagy@madget.atomki.hu

The Journal of Physical Chemistry. A
|July 14, 2009
PubMed
Summary
This summary is machine-generated.

Binding entropy quantifies chemical bond formation by measuring electron density changes. This information-theoretic approach offers deeper insights into bonding, applicable to various materials.

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Area of Science:

  • Quantum Chemistry
  • Materials Science
  • Chemical Physics

Background:

  • Chemical bond formation involves complex electron density redistribution.
  • Understanding binding phenomena requires accurate theoretical descriptors.
  • Existing methods may not fully capture the dynamic changes during bonding.

Purpose of the Study:

  • Introduce and define binding entropy using an information-theoretic approach.
  • Relate binding entropy to deviations in electron and kinetic energy densities.
  • Investigate the utility of binding entropy in analyzing chemical bonds in solids.

Main Methods:

  • Combining information theory with orbital-free density functional theory.
  • Analyzing binding entropy and binding entropy density.
  • Utilizing experimental electron density data for solid germanium, gallium arsenide, and dinitrogen tetroxide.

Main Results:

  • Binding entropy quantifies the deviation of molecular densities from promolecular densities.
  • Changes in kinetic energy density during bond formation are captured by binding entropy.
  • Binding entropy, deformation electron density, and kinetic energy density provide comprehensive bonding insights.

Conclusions:

  • Binding entropy is a valuable descriptor for chemical binding.
  • It offers a deeper understanding of the nature of chemical bonds.
  • Atomic and global binding entropies serve as compact descriptors for chemical binding.