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Molecular Dynamics Simulation of Trimer Self-Assembly Under Shear.

Raymond D Mountain1, Harold W Hatch1, Vincent K Shen1

  • 1Chemical Informatics Research Group, Chemical Sciences Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899-8380, USA.

Fluid Phase Equilibria
|July 25, 2017
PubMed
Summary

Shear stress influences the self-assembly of patchy trimer particles, making micellar clusters larger and more elongated. These clusters exhibit enhanced stability at higher temperatures under shear conditions.

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Area of Science:

  • Colloid and interface science
  • Soft matter physics
  • Computational materials science

Background:

  • Patchy particles are building blocks for self-assembled structures.
  • Understanding particle behavior under external fields is crucial for materials design.
  • Nonequilibrium conditions significantly alter self-assembly dynamics.

Purpose of the Study:

  • To investigate the self-assembly of trimer particles under shear stress.
  • To determine how shear affects micellar cluster morphology and stability.
  • To explore the role of temperature in shear-induced self-assembly.

Main Methods:

  • Nonequilibrium molecular dynamics simulations were employed.
  • A velocity gradient (shear stress) was applied to the system.
Keywords:
colloidscomputer simulationself-assemblyshear

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  • The behavior of particles with one attractive and two repulsive sites was analyzed.

    • Main Results:

    • Increasing shear stress led to larger, more elongated micellar clusters.
    • Globular clusters showed increased stability at higher temperatures under shear.
    • Shear-induced self-assembly differs significantly from equilibrium behavior.

    Conclusions:

    • Shear stress is a key factor in controlling the self-assembly of anisotropic particles.
    • The findings provide insights into the design of materials with tunable properties.
    • This research contributes to understanding complex fluid behavior and self-organization.