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Related Concept Videos

Van der Waals Interactions01:24

Van der Waals Interactions

57.8K
Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
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Hydrogen Bonds01:04

Hydrogen Bonds

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A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...
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Hydrogen Bonds00:26

Hydrogen Bonds

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Hydrogen bonds are weak attractions between atoms that have formed other chemical bonds. One of these atoms is electronegative, like oxygen, and has a partial negative charge. The other is a hydrogen atom that has bonded with another electronegative atom and has a partial positive charge.
Hydrogen Bonds Control the World!
Because hydrogen has very weak electronegativity when it binds with a strongly electronegative atom, such as oxygen or nitrogen, electrons in the bond are unequally shared....
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Intermolecular Forces03:13

Intermolecular Forces

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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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Intermolecular Forces03:13

Intermolecular Forces

15.9K
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Cohesion01:07

Cohesion

44.9K
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.
On a...
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Updated: Apr 21, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Squeezing water clusters between graphene sheets: energetics, structure, and intermolecular interactions.

S McKenzie1, H C Kang

  • 1Department of Chemistry, National University of Singapore, Singapore. chmkhc@nus.edu.sg.

Physical Chemistry Chemical Physics : PCCP
|October 31, 2014
PubMed
Summary
This summary is machine-generated.

Water behavior between graphene sheets was studied using density functional theory. Adsorption energy and hydrogen bonding change with distance, offering insights into nanofiltration and water transport control in graphene nanomaterials.

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Area of Science:

  • Materials Science
  • Physical Chemistry
  • Nanotechnology

Background:

  • Water behavior at the nanoscale, particularly between graphene sheets, is a significant area of theoretical and experimental research.
  • Understanding molecular-level interactions, structure, and energy is crucial for explaining confined water behavior.
  • First-principles calculations have been lacking for characterizing these nanoscale water-graphene interactions.

Purpose of the Study:

  • To investigate the effects of confinement between graphene sheets on the structure, energy, and intermolecular interactions of small water clusters.
  • To characterize water-graphene interactions at the molecular scale using first-principles calculations.
  • To explore the potential for controlling water adsorption in graphene nanomaterials.

Main Methods:

  • Density functional theory (DFT) calculations with van der Waals corrections were employed.
  • Small water clusters (up to hexamer) adsorbed between graphene sheets were modeled.
  • Adsorption energy, intermolecular hydrogen bonding (via dissociation energy), and interaction potential corrugation were calculated.

Main Results:

  • Cluster adsorption energy increases with size for large interlayer distances (approx. 1 nm) and peaks at 6-7 Å, indicating stabilization.
  • Intermolecular hydrogen bonding (dissociation energy) remains constant for distances > 6-8 Å, decreasing rapidly at smaller distances.
  • Interaction potential corrugation suggests a transition to stick-slip behavior below 6 Å interlayer distance.
  • DFT results show good agreement with more computationally demanding quantum chemical methods.

Conclusions:

  • Varying interlayer distance in graphene nanomaterials can control water adsorption.
  • Decreased hydrogen bonding at small distances correlates with experimental observations of water transport in graphene membranes.
  • The findings support the use of DFT for studying nanoscale water-graphene systems and have implications for nanofiltration technologies.