Workflow
How we translate a material question into a digital workflow.
We build the Simpal architecture to convert material structure, formulation context, simulation outputs, and selected experimental data into interpretable property maps and decision support. We structure material knowledge in a traceable way.
Molecular Input
Positions, velocities, topology, and morphology.
Virtual Test
Equilibrium, RNEMD, shear, and deformation.
OTFC Engine
Extraction of stress, relaxation, and descriptors.
Estimators
Constitutive mapping (viscosity, G', G'').
Decision Output
Property curves, uncertainty flags.
Figure: Workflow Architecture. Material and formulation inputs are translated into virtual test protocols, property indicators, validation assumptions, and decision-oriented outputs.
1. Molecular & Coarse-Grain Input
We begin by defining the digital sample. We represent materials from atomistic details to coarse-grained (mesoscopic) models, tracking atomic positions, velocities, topology, morphology, tacticity, chain length, and blend ratios.
2. Virtual Test
Next, we subject the digital sample to virtual tests, the digital equivalent of laboratory tests. We apply thermodynamic equilibration, Reverse Nonequilibrium Molecular Dynamics (RNEMD), SLLOD algorithms for shear flow, and various deformation processes.
3. OTFC Property Engine
During simulation, we extract critical descriptors in real time using our On-The-Fly Calculation (OTFC) engine. We track stress tensors, relaxation spectra, mobility patterns, morphology changes, and molecular interaction parameters.
4. Property Estimators
We then map the raw simulation data to physical properties through constitutive mapping. We connect abstract molecular descriptors to engineering metrics, such as Carreau–Yasuda viscosity curves, oscillatory shear response (G', G'', tan δ), and deformation-response indicators.
5. Decision Output
Finally, we generate a practical decision support map. We provide full property curves, processing-window indicators, uncertainty flags, and highly targeted validation plans to guide your next physical lab experiment.