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Related Concept Videos

Cohesion01:07

Cohesion

56.1K
Cohesion is the attraction between molecules of the same type, such as water molecules. Water molecules have an overall neutral charge but are polar molecule. An oxygen atom in one water molecule has a partial negative charge that can bind to a hydrogen atom with a partial positive charge in a second water molecule, forming a hydrogen bond. Each water molecule can form up to four hydrogen bonds with other water molecules. Hydrogen bonds are responsible for water's cohesive nature.
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Intermolecular Forces03:13

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Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
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States of Water01:23

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Water exists in any one of the three classical states: solid (ice), liquid (water), and gas (steam or water vapor). The state of water depends on i) the intermolecular forces that draw molecules together and ii) the kinetic energy that leads to movements that pull them apart.
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Introduction to Chemical Bonds01:01

Introduction to Chemical Bonds

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Chemical Bonds
The electrons of the outermost energy level determine the energetic stability of the atom and its tendency to form chemical bonds with other atoms. The innermost electron shell has a maximum capacity of two electrons, but the next two electron shells can each have a maximum of eight electrons. This is known as the octet rule, which states that, with the exception of the innermost shell, atoms are most stable energetically when they have eight electrons in their valence shell, the...
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Role of Water in Human Biology01:27

Role of Water in Human Biology

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Water is the one of the most significant components of the human body; it plays a crucial role in several physiological activities because of its unique physicochemical properties. Importantly, it helps to regulate body temperature and is the chief component of several body fluids.
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Since water is a polar molecule with slightly positive and slightly negative charges, ions and polar molecules can readily dissolve in it. Therefore, it is referred to as a solvent, a...
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Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
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Connection between water's dynamical and structural properties: Insights from ab initio simulations.

Cecilia Herrero1, Michela Pauletti2, Gabriele Tocci2

  • 1Univ Lyon, Univ Claude Bernard Lyon 1, CNRS, Institut Lumière Matière, F-69622 Villeurbanne, France.

Proceedings of the National Academy of Sciences of the United States of America
|May 19, 2022
PubMed
Summary
This summary is machine-generated.

Density functional theory (DFT) calculations reveal the best electronic structure functional for modeling supercooled water dynamics. This research links water structure to transport properties, enabling faster computations.

Keywords:
ab initiostructure–dynamics relationshipsupercooledwater

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Area of Science:

  • Computational Physics
  • Physical Chemistry
  • Materials Science

Background:

  • Understanding the behavior of supercooled water is crucial for various scientific disciplines.
  • First-principles calculations offer insights into molecular structure and dynamics.
  • Density functional theory (DFT) is a key method for electronic structure calculations.

Purpose of the Study:

  • To identify the optimal DFT functional for describing the temperature-dependent transport coefficients of bulk water.
  • To evaluate the applicability of the Stokes-Einstein relation across different functionals and temperatures.
  • To investigate the relationship between the structural properties and dynamic behavior of supercooled water.

Main Methods:

  • Employed density functional theory (DFT) to perform first-principles calculations.
  • Evaluated multiple DFT functionals for their accuracy in predicting water transport coefficients.
  • Assessed the Stokes-Einstein relation and explored structure-dynamics correlations.

Main Results:

  • Determined the DFT functional that best captures the temperature evolution of water's transport properties.
  • Validated the Stokes-Einstein relation within the studied temperature range for various functionals.
  • Established a connection between computable structural descriptors and transport coefficients.

Conclusions:

  • DFT calculations provide a robust framework for studying supercooled water dynamics.
  • Transport coefficients can be efficiently computed from structural descriptors, reducing simulation time.
  • Findings guide the development of improved DFT functionals for condensed matter systems.