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Related Concept Videos

Hydrogen Bonds01:04

Hydrogen Bonds

15.7K
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...
15.7K
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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Bond Polarity, Dipole Moment, and Percent Ionic Character02:48

Bond Polarity, Dipole Moment, and Percent Ionic Character

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Bond Polarity
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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...
75.7K
Intermolecular Forces03:13

Intermolecular Forces

19.4K
19.4K
Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility02:34

Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility

52.9K
Intermolecular forces are attractive forces that exist between molecules. They dictate several bulk properties, such as melting points, boiling points, and solubilities (miscibilities) of substances. Molar mass, molecular shape, and polarity affect the strength of different intermolecular forces, which influence the magnitude of physical properties across a family of molecules.
Temporary attractive forces like dispersion are present in all molecules, whether they are polar or nonpolar. They...
52.9K

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Related Experiment Video

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

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Hydrogen-Bonding Polarizable Intermolecular Potential Model for Water.

Hao Jiang1, Othonas A Moultos2, Ioannis G Economou2

  • 1Department of Chemical and Biological Engineering, Princeton University , Princeton, New Jersey 08544, United States.

The Journal of Physical Chemistry. B
|November 4, 2016
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Summary

A new polarizable water model with explicit hydrogen bonding was developed. This model accurately predicts thermodynamic and transport properties, outperforming existing models for vapor-liquid equilibrium and offering efficient computation.

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Area of Science:

  • Computational chemistry
  • Molecular modeling
  • Physical chemistry

Background:

  • Accurate molecular models are crucial for simulating water's behavior.
  • Existing polarizable models often face computational cost or accuracy limitations.

Purpose of the Study:

  • Develop a new polarizable intermolecular potential for water.
  • Incorporate short-range directional hydrogen-bonding interactions.
  • Improve the prediction of water's thermodynamic and transport properties.

Main Methods:

  • Developed a rigid-geometry polarizable model with Gaussian charges and a Drude oscillator for polarization.
  • Included an explicit hydrogen-bonding term accounting for charge transfer.
  • Optimized model parameters using experimental data and simulation results (MD, GCMC).

Main Results:

  • The model shows good agreement with experimental data for various thermodynamic and transport properties.
  • It outperforms the BK3 model for vapor-liquid equilibrium properties.
  • Computational cost is only 3x higher than TIP4P/2005, significantly improving properties.

Conclusions:

  • The new model offers a balance of accuracy and computational efficiency for simulating water.
  • Explicit hydrogen-bond inclusion enhances the description of phase behavior in aqueous mixtures.
  • The model is a promising tool for studying water and aqueous systems.