Surface affinity and adhesion

Quantum-informed parameters and explicit molecular dynamics resolve binding modes and solvent effects at a chemically complex surface. The model identifies interaction motifs that can improve retention.

Temperature-dependent phase stability

Temperature-resolved molecular dynamics tracks orientational order across native and designed lyotropic materials, revealing transition windows before synthesis.

Glass-transition behavior

Atomistic copolymer models, simulated annealing and density analysis connect architecture to mobility and packing, supporting formulation ranking before thermal analysis.

110 simulations from one resin model

A parameterized ion-exchange resin became a structured comparison across PFAS identity, resin quaternization and alkyl chain length.

Charge, hydration and morphology

Explicit material and guest models show how ion-exchange loading, water distribution and matrix accessibility govern affinity and chain-length selectivity.

Dendrimer binding microstates

Conformations, protonation and guest chain length create a distribution of realistic states. Free-energy calculations separate hydration penalties from favorable host–guest contacts.

Access before attraction

Electrostatic affinity matters only when sites remain accessible. The simulations point to functionalization that balances contact with water uptake as guest size changes.

Polymer design for dye capture

Molecular dynamics compared candidate polymers against a reference dye in water. Interaction energies and contact geometries revealed how aromatic stacking, herringbone contacts and hydration shaped binding, providing a candidate ranking and motifs for further polymer design.

Anonymized case study. Artwork illustrates the concept rather than a proprietary structure or simulation result.