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Patchy particles at a hard wall: Orientation-dependent bonding.

P I C Teixeira1, F Sciortino2

  • 1ISEL - Instituto Superior de Engenharia de Lisboa, Instituto Politécnico de Lisboa, Rua Conselheiro Emídio Navarro 1, P-1959-007 Lisbon, Portugal and Centro de Física Teórica e Computacional, Faculdade de Ciências da Universidade de Lisboa Campo Grande, Edifício C8, P-1749-016 Lisbon, Portugal.

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Summary
This summary is machine-generated.

This study introduces a new potential to thermodynamic perturbation theory (TPT) for patchy particle fluids. This modification accurately describes fluid structure near hard walls, overcoming limitations of previous TPT models.

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Area of Science:

  • Physical Chemistry
  • Soft Matter Physics
  • Statistical Mechanics

Background:

  • Wertheim thermodynamic perturbation theory (TPT) is widely used for associating fluids.
  • Standard TPT averages over orientational interactions, limiting its accuracy for patchy particle fluids near hard walls at low temperatures.
  • Existing density functional theories based on TPT struggle to model the coupling of positional and orientational degrees of freedom in these systems.

Purpose of the Study:

  • To develop an improved theoretical framework for describing the structure of patchy particle fluids at interfaces.
  • To address the limitations of existing thermodynamic perturbation theories in handling orientational degrees of freedom near hard walls.
  • To introduce a physically motivated modification to TPT that captures essential anisotropic interactions.

Main Methods:

  • Introduction of an additional, nonbonding, anisotropic interparticle potential into TPT.
  • Enforcement of end-to-end alignment for two-patch particles via the new potential.
  • Application of the simplest mean-field approximation to analyze the modified theory.

Main Results:

  • The modified TPT preserves the bulk thermodynamics and phase diagram of the system.
  • The added potential qualitatively corrects the order parameter and density profiles at a hard wall.
  • The results show good agreement with computer simulations for patchy particle fluids near interfaces.

Conclusions:

  • The proposed anisotropic potential is a promising first step towards accurately modeling patchy particle fluids at interfaces using TPT.
  • This approach successfully captures the crucial interplay between positional and orientational ordering near confining surfaces.
  • The modified theory offers a more robust description of fluid behavior where standard TPT fails.