Molecular Dynamics Simulations in Polymer Crystallization

Molecular dynamics (MD) simulations provide atomistic and coarse‐grained insight into polymer crystallisation, resolving nucleation, growth and lamellar assembly in semicrystalline polymers. By modelling polymer chains under controlled temperature, flow or confinement, MD elucidates how chain conformation, entanglements and interfacial interactions drive crystalline order. Recent advances in force fields and computational power have extended accessible time and length scales from nanometre‐scale nuclei to micrometre‐scale lamellae, enabling quantitative assessment of crystallisation kinetics, stem‐length distributions and lamellar thickness. Simulations reveal that undercooling rate, chain topology and external fields alter nucleation barriers, crystal morphology and growth rates, offering predictive capability for processing–structure relations. Coarse‐grained approaches capture mesoscale phenomena such as flow‐induced orientation and heterogeneous nucleation at fillers, while all‐atom models resolve hydrogen bonding and intrachain defects in polymers such as polyvinyl alcohol and polysulfamides. These insights underpin the design of polymer nanocomposites, inform processing protocols for films and fibres, and guide additive manufacturing of semicrystalline materials.

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Molecular Dynamics Simulations in Polymer Crystallization publication trend

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Technical terms

Molecular dynamics simulation: Computational method to model the time‐evolution of atomistic or coarse‐grained particles according to Newtonian mechanics.

Crystallinity: Fraction of polymer chains arranged in ordered, lattice‐like regions within a sample.

Nucleation: Initial stage of crystallisation where small, stable aggregates (nuclei) of ordered polymer segments form.

Coarse‐grained model: Simplified representation in which groups of atoms are treated as single interaction sites to access larger length and time scales.

Lamella(e): Thin, plate‐like crystalline domains characterising the morphology of semicrystalline polymers.

Entanglement: Topological constraint arising from chain interpenetration that affects polymer mobility and crystallisation kinetics.

References

1. Unveiling the Nanoconfinement Effect on Crystallization of Semicrystalline Polymers Using Coarse-Grained Molecular Dynamics Simulations. Polymers (2024).
2. Mimicking Polymer Processing Conditions on the Meso-Scale: Relaxation and Crystallization in Polyethylene Systems after Uni- and Biaxial Stretching. Molecules (2024).
3. Investigating the Hydrogen Bond-Induced Self-Assembly of Polysulfamides Using Molecular Simulations and Experiments. Macromolecules (2023).
4. Heterogeneous nucleation of polyethylene crystals on binary hexagonal nanoplatelets. Journal of Materials Science (2024).