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Related Concept Videos

Intermolecular Forces03:13

Intermolecular Forces

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 bonds, and dispersion...
Intermolecular Forces03:13

Intermolecular Forces

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 bonds, and dispersion...
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Intermolecular Forces in Solutions02:28

Intermolecular Forces in Solutions

The formation of a solution is an example of a spontaneous process, a process that occurs under specified conditions without energy from some external source.
When the strengths of the intermolecular forces of attraction between solute and solvent species in a solution are no different than those present in the separated components, the solution is formed with no accompanying energy change. Such a solution is called an ideal solution. A mixture of ideal gases (or gases such as helium and argon,...
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Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
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Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...

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Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies
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A first principles based polarizable O(N) interatomic force field for bulk silica.

J R Kermode1, S Cereda, P Tangney

  • 1Department of Physics, King's College London, Strand, London WC2R 2LS, United Kingdom. james.kermode@kcl.ac.uk

The Journal of Chemical Physics
|September 14, 2010
PubMed
Summary

We reformulated the Tangney-Scandolo interatomic force field for silica, improving computational efficiency for large-scale simulations. This new model accurately predicts silica

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Area of Science:

  • Computational Materials Science
  • Condensed Matter Physics
  • Physical Chemistry

Background:

  • The Tangney-Scandolo interatomic force field for silica requires computationally expensive Ewald summation for electrostatic interactions.
  • Accurate modeling of silica's properties is crucial for various applications, necessitating efficient and precise computational methods.

Purpose of the Study:

  • To reformulate the Tangney-Scandolo interatomic force field for silica, eliminating the need for Ewald summation.
  • To develop a computationally efficient O(N) scheme for large-scale atomistic simulations of silica.
  • To reparametrize and validate the new force field against experimental and theoretical data.

Main Methods:

  • Introduced a Yukawa factor to screen electrostatic interactions and a cutoff distance (approx. 10 Å) to limit potential range.
  • Reparametrized the force field using density functional theory (DFT) calculations within the local density approximation (LDA).
  • Validated the reformulated force field by calculating structural, elastic, vibrational, and thermodynamic properties of α-quartz and amorphous silica.

Main Results:

  • The reformulated force field successfully removes the requirement for Ewald summation, enabling O(N) computational scaling.
  • LDA-based DFT calculations provided a better fit to experimental structural and elastic properties of silica compared to the original GG-based parametrization.
  • The new potential accurately reproduces key properties of α-quartz and amorphous silica, demonstrating its reliability.

Conclusions:

  • The reformulated Tangney-Scandolo force field offers a computationally efficient and accurate method for simulating large systems of silica.
  • This O(N) approach significantly reduces computational cost, allowing for the modeling of hundreds of thousands of atoms.
  • The validated force field provides a reliable tool for investigating the properties of quartz and amorphous silica.