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Related Concept Videos

Hydrogen Bonds01:04

Hydrogen Bonds

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...
Hydrogen Bonds00:26

Hydrogen Bonds

Hydrogen BondsHydrogen 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...
Molecular Models02:00

Molecular Models

Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to the...
Network Covalent Solids02:18

Network Covalent Solids

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...
Valence Bond Theory02:45

Valence Bond Theory

Overview of Valence Bond Theory

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Related Experiment Video

Updated: Jul 3, 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

A transferable coarse-grained model for hydrogen-bonding liquids.

Pavel A Golubkov1, Johnny C Wu, Pengyu Ren

  • 1Department of Biomedical Engineering, University of Texas at Austin, Austin, TX 78712, USA.

Physical Chemistry Chemical Physics : PCCP
|August 9, 2008
PubMed
Summary

A new generalized coarse-grained model with van der Waals and electrostatic interactions improves transferability for molecular simulations. This model accurately captures hydrogen bonding and predicts properties of methanol-water mixtures, matching experimental data.

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Area of Science:

  • Computational chemistry
  • Molecular modeling

Background:

  • Current coarse-grained models often lack transferability.
  • Effective-potential based approaches have limitations in accurately representing interactions.

Purpose of the Study:

  • To develop a generalized coarse-grained model with improved transferability.
  • To incorporate explicit electrostatic components and off-center interaction sites.
  • To validate the model's performance in simulating molecular liquids and mixtures.

Main Methods:

  • Generalization of the center-of-mass framework to include arbitrary off-center interaction sites.
  • Application to molecular dynamics simulations of neat methanol and methanol-water mixtures.
  • Mapping coarse-grained trajectories to all-atom representations for detailed analysis.

Main Results:

  • The model demonstrates enhanced ability to capture hydrogen bonding in methanol by placing multipoles at the oxygen atom.
  • Coarse-grained simulations of methanol-water mixtures show good agreement with experimental density and internal energy.
  • Atomic radial distribution functions and hydrogen-bonded chain structures in mixtures favorably compare to experimental and all-atom simulation results.

Conclusions:

  • The developed generalized coarse-grained model offers superior transferability compared to existing methods.
  • The model accurately reproduces experimental properties of neat liquids and mixtures, including hydrogen bonding.
  • It provides a computationally efficient yet accurate approach for investigating molecular-level structures and interactions.