3D cellular automata of polymer structural response to solvent quality

A three‐dimensional cellular automaton (3DCA) model is presented for describing the structural response of polymer systems to solvent quality. Polymer segments occupy a cubic lattice and evolve through local solvent‐polymer exchange moves with fixed chain connectivity, excluded volume, bond‐crossing rejection, nearest‐neighbor interactions, and Metropolis‐type acceptance. Solvent quality is controlled by the solvent‐polymer interaction energy, while polymer‐polymer cohesion is described by a separate contact energy. The model reproduces distinct poor‐, θ‐, and good‐solvent regimes, including chain collapse, intermediate coil conformations, swelling, and aggregation. Radius‐of‐gyration scaling identifies the θ condition through a Flory exponent close to 0.50 and provides a basis for relating the lattice interaction energies to the Flory‐Huggins parameter. Multichain simulations further show that chain topology strongly affects structural evolution: finite chains undergo pronounced restructuring associated with free chain ends, whereas periodically self‐connected chains preserve fibrillar and system‐spanning morphologies more effectively. The model therefore provides a minimal and transparent framework for linking local interaction rules to solvent‐dependent mesoscale polymer structure, supported by an openly available simulation‐to‐figure workflow.

Content

DDC Class

620.1: Engineering Mechanics and Materials Science

Funding References

Funding(s)

SFB 1615 - SMARTe Reaktoren für die Verfahrenstechnik der Zukunft

CRC 1615 - Project B01: Materials for SMART reactors: Thermodynamic and kinetic modelling of responsive materials

United Nations University Hub on Engineering to Face Climate Change at Hamburg University of Technology

Projekt DEAL