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Related Concept Videos

Molecular and Ionic Solids02:54

Molecular and Ionic Solids

Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
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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Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
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Investigating the quartz (1010)/water interface using classical and ab initio molecular dynamics.

A A Skelton1, D J Wesolowski, P T Cummings

  • 1Department of Chemical Engineering, Vanderbilt University, Nashville, Tennessee, United States. dradamskelton@gmail.com

Langmuir : the ACS Journal of Surfaces and Colloids
|June 9, 2011
PubMed
Summary

Simulations of quartz (1010) surfaces interacting with water reveal differences in force field accuracy. The Lopes force field better models near-surface quartz structure, while ClayFF excels at simulating interfacial water behavior.

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Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics

Published on: September 28, 2016

Area of Science:

  • Computational materials science
  • Surface chemistry
  • Geochemistry

Background:

  • Understanding the interaction between mineral surfaces and water is crucial for various scientific disciplines, including geochemistry and materials science.
  • Quartz (1010) surfaces, with their distinct alpha (α) and beta (β) terminations, exhibit unique interfacial properties.
  • Previous experimental studies using X-ray reflectivity (XR) have provided insights into these surface interactions.

Purpose of the Study:

  • To simulate and compare the interactions of α and β quartz (1010) surface terminations with water using classical (CMD) and ab initio molecular dynamics (AIMD).
  • To evaluate the accuracy of two different force fields (ClayFF and Lopes force field - LFF) in reproducing experimental XR data.
  • To elucidate the role of hydrogen bonding and surface structure in the differing dissolution resistances of α and β quartz terminations.

Main Methods:

  • Classical Molecular Dynamics (CMD) simulations employing two distinct force fields: ClayFF and Lopes force field (LFF).
  • Ab initio Molecular Dynamics (AIMD) simulations for comparison with CMD results and experimental data.
  • Comparison of simulation results with previously published X-ray reflectivity (XR) experimental data.

Main Results:

  • AIMD and ClayFF simulations showed good agreement in radial distribution functions between hydroxyl and water for both terminations.
  • LFF underestimated hydroxyl-water hydrogen bonding, while ClayFF showed larger discrepancies in near-surface atom relaxation compared to AIMD and XR.
  • The β termination exhibits hydroxyl-hydroxyl hydrogen bonds, reducing water interaction, whereas the α termination shows greater hydrogen bonding to water and bridging oxygens.

Conclusions:

  • LFF provides a more accurate representation of the near-surface quartz structure, while ClayFF better captures the interfacial water structure.
  • The differing hydrogen bonding networks and interactions with bridging Si-O-Si oxygens between α and β terminations likely explain the observed differences in dissolution resistance.
  • AIMD and CMD simulations, when validated against experimental XR data, offer valuable insights into the complex behavior of mineral-water interfaces.