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Related Experiment Video

Updated: Mar 29, 2026

Synthesis of Information-bearing Peptoids and their Sequence-directed Dynamic Covalent Self-assembly
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Nonequilibrium structure in sequential assembly.

Alexander V Popov1, Galen T Craven1, Rigoberto Hernandez1

  • 1Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|December 15, 2015
PubMed
Summary
This summary is machine-generated.

Molecular assembly into superstructures was simulated, revealing that particle geometry and connectivity significantly alter outcomes compared to equilibrium states. This work explores nonequilibrium assembly processes with diverse particle shapes and aggregation rules.

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Area of Science:

  • Physical Chemistry
  • Materials Science
  • Computational Physics

Background:

  • Sequential-arrival processes are key to forming molecular superstructures.
  • Existing models often simplify particle interactions and geometries.

Purpose of the Study:

  • To theoretically characterize molecular assembly beyond simplified models.
  • To investigate the impact of arbitrary geometries and connectivity on nonequilibrium assembly.

Main Methods:

  • Simulation of monomeric constituent assembly.
  • Development of a theoretical framework using systems of equations.
  • Analysis of structural generation, evolution, and final configurations.

Main Results:

  • Nonequilibrium particle geometries differ significantly from equilibrium states.
  • Structural rigidity and morphology influence particle energetics.
  • Nonequilibrium distributions vary considerably compared to equilibrium.

Conclusions:

  • The developed theory accurately describes nonequilibrium assembly processes.
  • Particle properties like rigidity and morphology are critical determinants of superstructure formation.
  • Nonequilibrium assembly offers distinct structural outcomes compared to equilibrium processes.