Scaling Field-Theoretic Simulation for Multicomponent Mixtures with Neural Operators

Journal of Chemical Theory and Computation, Год журнала: 2025, Номер unknown

Опубликована: Апрель 1, 2025

Multicomponent polymer mixtures are ubiquitous in biological self-organization but notoriously difficult to study computationally. Plagued by both slow single molecule relaxation times and equilibration within dense mixtures, molecular dynamics simulations typically infeasible at the spatial scales required stability of mesophase structure. Polymer field theories offer an attractive alternative, analytical calculations only tractable for mean-field nearby perturbations, constraints that become especially problematic fluctuation-induced effects such as coacervation. Here, we show a recently developed technique obtaining numerical solutions partial differential equations based on operator learning, neural operators, lends itself highly scalable training strategy parallelizing per-species maps. We illustrate efficacy our approach six-component with randomly selected compositions it significantly outperforms state-of-the-art pseudospectral integrators field-theoretic simulations, lengths long.

Язык: Английский

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A dynamic entanglement model for adaptive networks in amorphous polymers with pH-responsive dual-shape memory effect

Giant, Год журнала: 2024, Номер 21, С. 100347 - 100347

Опубликована: Ноя. 14, 2024

Язык: Английский

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Sequence and gelation in supramolecular polymers

The Journal of Chemical Physics, Год журнала: 2024, Номер 161(5)

Опубликована: Авг. 2, 2024

Supramolecular polymer networks exhibit unique and tunable thermodynamic dynamic properties that are attractive for a wide array of applications, such as adhesives, rheology modifiers, compatibilizers. Coherent states (CS) field theories have emerged powerful approach describing the possibly infinite reaction products result from associating polymers. Up to this point, CS focused on relatively simple architectures. In work, we develop an extension framework study polymers with reversible bonds distributed along backbone, opening broad new materials can be studied theoretical methods. We use discern role reactive site placement sol–gel phase behavior, including prediction microstructured gel has not been reported neutral gels. Our results highlight subtleties thermodynamics in supramolecular necessity capture them.

Язык: Английский

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Photoinduced morphology change in ionic supramolecular block copolymer

Polymer Chemistry, Год журнала: 2024, Номер 15(37), С. 3806 - 3813

Опубликована: Янв. 1, 2024

The light-induced conformational change in the chain-end group chemistry substantially alters ionic junctions, leading to a phase structural difference from hexagonally packed cylinders (HEX) lamellae (LAM) solid-state.

Язык: Английский

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