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Related Concept Videos

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.
When an ideal gas expands isothermally, the disorder in the gas increases. From the molecular perspective, the gas molecules have more volume to move around in.
Consider an infinitesimal step in the expansion, which...
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.
Absolute Entropies and the Third Law of Thermodynamics01:23

Absolute Entropies and the Third Law of Thermodynamics

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

Entropy and Solvation

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...
Entropy and the Second Law of Thermodynamics01:20

Entropy and the Second Law of Thermodynamics

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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Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
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Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Published on: May 27, 2018

Two-particle entropy and structural ordering in liquid water.

Jan Zielkiewicz1

  • 1Department of Chemistry, Gdańsk University of Technology, Gdańsk, Poland. jaz@chem.pg.gda.pl

The Journal of Physical Chemistry. B
|June 7, 2008
PubMed
Summary

Researchers calculated entropies of simple point charge (SPC) water and defined hydration shells. The first hydration shell significantly contributes to orientational entropy, independent of temperature.

Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Thermodynamics

Background:

  • Understanding the thermodynamic properties of water is crucial for various scientific disciplines.
  • The entropy of liquid water is complex, influenced by molecular interactions and structure.
  • Previous studies have explored water's entropy using different theoretical approaches.

Purpose of the Study:

  • To calculate the entropies of simple point charge (SPC) water across a temperature range.
  • To decompose the two-particle contribution to entropy into translational, configurational, and orientational components.
  • To define and characterize hydration shells in liquid water using entropic contributions.

Main Methods:

  • Utilized the two-particle correlation function approximation for entropy calculations.

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  • Analyzed the temperature dependence of SPC water entropies from 278 K to 363 K.
  • Investigated the intermolecular distance dependence of entropic terms to define hydration shells.

    • Main Results:

    • The total two-particle entropy was successfully divided into translational, configurational, and orientational parts.
    • The configurational term was identified as a metric for orientational ordering in liquid water.
    • Defined first and second hydration shell radii at 0.35 nm and 0.58 nm, respectively.
    • The first hydration shell accounts for approximately 70% of the total orientational entropy, largely independent of temperature.

    Conclusions:

    • The study provides a detailed entropic analysis of SPC water, offering insights into its molecular ordering.
    • The defined hydration shells and their entropic contributions offer a new perspective on water's structure.
    • The temperature independence of the first hydration shell's orientational entropy contribution is a significant finding.