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Related Concept Videos

Noncovalent Attractions in Biomolecules02:35

Noncovalent Attractions in Biomolecules

Noncovalent attractions are associations within and between molecules that influence the shape and structural stability of complexes. These interactions differ from covalent bonding in that they do not involve sharing of electrons.
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
Noncovalent Attractions in Biomolecules02:35

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Noncovalent attractions are associations within and between molecules that influence the shape and structural stability of complexes. These interactions differ from covalent bonding in that they do not involve sharing of electrons.
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Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...
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Van der Waals Interactions

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.
VSEPR Theory02:37

VSEPR Theory

Valence shell electron-pair repulsion theory (VSEPR theory) enables us to predict the molecular structure around a central atom from an examination of the number of bonds and lone electron pairs in its Lewis structure. The VSEPR model assumes that electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between these electron pairs by maximizing the distance between them. The electrons in the valence shell of a central atom form either bonding...
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Valence Bond Theory

Overview of Valence Bond Theory

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Related Experiment Video

Updated: May 10, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Graphitic carbon-water nonbonded interaction parameters.

Yanbin Wu1, N R Aluru

  • 1Department of Mechanical Science and Engineering, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.

The Journal of Physical Chemistry. B
|June 28, 2013
PubMed
Summary
This summary is machine-generated.

We developed new graphitic carbon-water interaction parameters using ab initio calculations. These parameters accurately predict water behavior on carbon surfaces and in carbon nanotubes, validated by experimental data.

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Area of Science:

  • Computational chemistry
  • Materials science
  • Surface science

Background:

  • Accurate modeling of carbon-water interactions is crucial for understanding phenomena like hydrophobicity and lubrication.
  • Existing nonbonded interaction parameters often lack sufficient accuracy for precise simulations.

Purpose of the Study:

  • To develop accurate graphitic carbon-water nonbonded interaction parameters from first-principles calculations.
  • To validate these parameters by comparing simulation predictions with experimental data for water on graphite and carbon nanotubes.

Main Methods:

  • Ab initio calculations using Møller-Plesset perturbation theory of the second order (MP2) to determine graphene-water interaction energies.
  • Extrapolation to infinite graphene size using basis set and energy component analysis.
  • Development of interaction parameters using MP2 data and literature data from random-phase approximation (RPA), density functional theory-symmetry-adapted perturbation theory (DFT-SAPT), and coupled cluster treatment with single and double excitations and perturbative triples (CCSD(T)).

Main Results:

  • Parameters derived from MP2 calculations showed good agreement with experimental carbon nanotube (CNT) radial breathing mode (RBM) frequency shifts.
  • Parameters from RPA and DFT-SAPT methods accurately predicted both water contact angles on graphite and CNT RBM frequency shifts.
  • Parameters from CCSD(T) calculations showed discrepancies, likely due to the use of smaller basis sets.

Conclusions:

  • The developed graphitic carbon-water nonbonded interaction parameters, especially those from MP2, RPA, and DFT-SAPT, offer reliable predictions for water-carbon systems.
  • These parameters can be effectively used in molecular simulations for various applications involving carbon materials and water.