Property Estimation
How virtual simulations are translated into standard engineering plots, using Polyethylene (PE) as an example.
Simpal translates raw molecular simulation data into the standard engineering plots that material scientists and processing engineers use every day. Below are the primary property plots generated by the platform, illustrated using Polyethylene (PE) formulations.
Viscosity vs. Temperature (Melt Flow Behavior)
This plot shows how the material's complex viscosity (|η*|) changes across processing temperatures. As temperature rises, polymer chains slide past each other more easily, reducing melt flow resistance.
In this example, linear HDPE maintains higher melt viscosity than branched LDPE across the entire temperature sweep, helping engineers select appropriate extrusion temperatures and barrel pressures.
Figure 1. Complex melt viscosity (|η*|) vs. temperature for HDPE and LDPE across the 140°C to 230°C processing range. Linear HDPE exhibits higher viscosity than branched LDPE due to tighter chain packing.
Complex Moduli vs. Temperature (Melt Strength & Softening)
This plot tracks the Storage Modulus (G') (elastic melt strength) and Loss Modulus (G'') (viscous dissipation) as temperature increases.
The crossover point where G' intersects G'' marks the transition from solid-like elastic behavior to fluid melt flow (near 135°C for HDPE), indicating the softening temperature and processing window.
Figure 2.DMA dynamic moduli vs. temperature for High-Density Polyethylene. The crossover point (G' = G'') at 135°C indicates the crystalline melting transition where viscous dissipation exceeds elastic melt strength.
Stress vs. Strain (Tensile Mechanical Response)
This tensile test plot captures mechanical stiffness (Young's modulus), the yield point (onset of permanent deformation), and strain hardening behavior during elongation.
HDPE shows a steeper initial elastic slope and higher yield stress (~28 MPa), reflecting its higher rigidity, while LDPE exhibits a softer, more flexible response (~12 MPa yield).
Figure 3.Tensile stress-strain curves for Polyethylene (ISO 527 / ASTM D638). Linear HDPE demonstrates higher initial stiffness (Young's modulus ~1050 MPa) and a defined 28.5 MPa yield point, while branched LDPE shows lower yield (11.6 MPa) with high ductility.