Theoretical Model for Divanillin-Diamine Polymerization with Reaction Parameters

A theoretical model for the condensation polymerization of divanillin with 1,3-propanediamine, simulating reactions for up to 48 hours. The model uses ordinary differential equations and experimentally determined Arrhenius rate constants to predict molecular weights under varying temperatures and initial reactant concentrations. This dataset, authored by Shoki Furuno and last updated in June 2026, supports the development of lignin-based functional materials.

Use Cases

• Modeling polymer molecular weight growth based on reaction temperature and time parameters described in the study.
• Simulating batch reactor kinetics for imine bond formation based on the provided Arrhenius rate constants.
• Optimizing initial reactant concentrations for target polymer properties based on the modeled number-average and weight-average molecular weights.
• Benchmarking experimental results against theoretical predictions for lignin-derived polymer synthesis.

Strengths

• Model outputs include specific predicted molecular weights, such as number-average up to 600 and weight-average up to 700 for given conditions.
• Key reaction parameters like temperature (240 K to 453 K) and initial concentrations (0.02 mol/L, 0.04 mol/L) are explicitly defined.
• The underlying reaction rate constants were experimentally determined and modeled using an Arrhenius form.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset is small (330.8 KB), indicating limited scope, likely containing model parameters and outputs rather than extensive experimental data.

Provenance

Source

figshare, author Shoki Furuno

Collection Method

Theoretical modeling using ordinary differential equations based on experimentally determined rate constants.

Freshness

Last updated 2026-06-03 06:13:36; freshness should be verified.