Fig. 2: Construction of the VII viscosity dataset via high-throughput non-equilibrium molecular dynamics (NEMD). | npj Computational Materials

Fig. 2: Construction of the VII viscosity dataset via high-throughput non-equilibrium molecular dynamics (NEMD).

From: Exploring high-performance viscosity index improver polymers via high-throughput molecular dynamics and explainable AI

Fig. 2

a Visualization of data distribution in 2D space via Uniform Manifold Approximation and Projection (UMAP). For dataset details see Table S1, including PoLyInfo, PI1M, and Polyimides. VIIInfo contains 180 polymer monomers. Morgan fingerprints (radius 3, dimension 1024) were calculated from SMILES and reduced to 2D (UMAP1, UMAP2) using UMAP. b Effect of shear rate on the viscosity of PIB solutions and PEC7 base oil during NEMD, Shear rates (\(1.5\times {10}^{9}1/s\)) for high-throughput computations were indicated by dashed lines. c Equilibrium molecular dynamics (EMD) snapshot of PIB conformation. d–f NEMD snapshots of PIB conformation at different shear rates. PEC7 is rendered transparently in snapshots.

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