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Related Concept Videos

Membrane Fluidity01:23

Membrane Fluidity

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Cell membranes are composed of phospholipids, proteins, and carbohydrates loosely attached to one another through chemical interactions. Molecules are generally able to move about in the plane of the membrane, giving the membrane its flexible nature called fluidity. Two other features of the membrane contribute to membrane fluidity: the chemical structure of the phospholipids and the presence of cholesterol in the membrane.
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Systematic approach for wettability prediction using molecular dynamics simulations.

Ahmed Jarray1, Herman Wijshoff, Jurriaan A Luiken

  • 1Multi Scale Mechanics (MSM), University of Twente, 7500 AE Enschede, The Netherlands. a.jarray@utwente.nl.

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|April 22, 2020
PubMed
Summary
This summary is machine-generated.

Predicting liquid wettability on polymers is simplified with a new molecular dynamics approach. This method accurately forecasts liquid spreading and contact angles for tailored surface applications.

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Area of Science:

  • Materials Science
  • Physical Chemistry
  • Computational Chemistry

Background:

  • Predicting liquid-substrate interactions is crucial for applications like inkjet printing.
  • Accurate wettability prediction requires understanding molecular interactions and surface properties.

Purpose of the Study:

  • To develop a fast and efficient method for predicting liquid wettability and spreading on polymeric substrates.
  • To establish a relationship between molecular parameters and macroscopic wetting behavior.

Main Methods:

  • Molecular dynamics parameterization for solubility parameter calculation of 74 compounds.
  • Introduction of a molecular geometrical factor to link solubility parameter and surface tension.
  • Application of a modified Young-Fowkes equation to determine contact angles on various polymers.

Main Results:

  • Estimates of surface tension showed remarkable agreement with experimental data.
  • Contact angle predictions were accurate when considering hydrogen bonding and polar contributions to the solubility parameter.
  • A 3D wetting space was proposed for evaluating and tailoring liquid wettability for specific substrates.

Conclusions:

  • The developed method provides a fast and accurate prediction of liquid wettability on polymers.
  • Understanding the contributions of different intermolecular forces is key to accurate wettability prediction.
  • The proposed 3D wetting space facilitates the formulation of liquids with desired wettability for specific applications.