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Item type:Publication, Access status: with files , 3D cellular automata of polymer structural response to solvent qualityA 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.Publicationtype: Journal Article27 21 - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Access status: without files , The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations(2020-12-06); ; The probability distribution of chain ends meeting when one end of the polymer is fixed to a certain distance to a reflecting wall is investigated. For an ideal polymer chain the probability distribution can be evaluated analytically via classic polymer theory. These analytical predictions are compared to atomistic MD simulations of one tethered alkane chain close to the wall. The results demonstrate that a confining wall can lead to a significant increase in the return probability for the chain ends, and thus, can increase the occurrence of ring-closing reactions. It is further demonstrated that the excess return probability shows a maximum at a certain distance, thereby yielding an optimal catalyst position in the ring-closing reaction.Publicationtype: Journal Article8