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Related Concept Videos

Hydrogen Bonds01:04

Hydrogen Bonds

13.2K
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...
13.2K
Hydrogen Bonds00:26

Hydrogen Bonds

130.9K
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....
130.9K
Intermolecular Forces03:13

Intermolecular Forces

70.0K
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...
70.0K
Molecular Shape and Polarity03:37

Molecular Shape and Polarity

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Dipole Moment of a Molecule
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Valence Bond Theory02:45

Valence Bond Theory

49.8K
Overview of Valence Bond Theory
49.8K
Valence Bond Theory02:42

Valence Bond Theory

11.2K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
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Updated: Jan 17, 2026

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

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Structural Properties of Hydrogen Fluoride in Aqueous Solution Using Reactive Force Field.

Shota Uchida1,2, Kunio Fujiwara3, Masahiko Shibahara3

  • 1SCREEN MIRAI Laboratory, Graduate School of Engineering, The University of Osaka, 2-1 Yamadaoka, Suita, Osaka 565-0871, Japan.

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Molecular dynamics simulations reveal how hydrogen fluoride (HF) clusters grow in water. Interactions with water limit HF cluster growth, forming layered structures with implications for nanoscale device design.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Analyzing atomic-scale hydrogen fluoride (HF) in water is challenging due to HF's high reactivity.
  • Understanding HF aqueous solution dynamics is crucial for advanced material applications.

Purpose of the Study:

  • To investigate the geometric and energetic properties of HF in aqueous solutions.
  • To elucidate the behavior and growth mechanisms of HF clusters in water.

Main Methods:

  • Utilized molecular dynamics simulations with a reactive force field.
  • Validated the force field's accuracy for bulk HF aqueous solutions.

Main Results:

  • Confirmed stable dimer and trimer structures of HF molecules with a parallel shape.
  • Observed that water molecules limit the directional growth of larger HF clusters.
  • Identified planar growth patterns with two layers of fluorine atoms.

Conclusions:

  • The study provides a detailed atomic-scale understanding of HF aqueous solution dynamics.
  • Findings offer insights for designing nanoscale devices and improving semiconductor manufacturing.