# Fudan University models thermogelling polymer synthesis from atoms to reactor

- Published: 2026-11-07 03:20 UTC
- Section: Machines & Making › Materials science
- Tags: Fudan University, polymer synthesis, multiscale molecular engineering, thermogelling polymer, PLGA PEG PLGA, kinetic Monte Carlo, flowsheet synthesis
- URL: https://realtech.media/news/rt-664a8ed1386da6566adf0f31_fudan_university_models/

**A multiscale computational framework links quantum mechanics to industrial flowsheet modeling to control thermogel synthesis.**

![Fudan University models thermogelling polymer synthesis from atoms to reactor](https://realtech.media/media/2026/11/c01f7e2393ebd1db.jpg)
*Donald Huebler, Wikimedia Commons, Public domain*

Researchers from Fudan University have established a multiscale modeling methodology to design and synthesize complex polymers from the molecular scale up to chemical reactor operations, according to a study published in 中国科学通报：英文版 [1]. The team demonstrated the approach on amphiphilic poly(lactide-co-glycolide)-b-poly(ethylene glycol)-b-poly(lactide-co-glycolide) (PLGA-PEG-PLGA), a polymer system capable of forming physical hydrogels upon heating [1]. All calculations and workflow simulations were executed on a standard personal computer [1].

Polymer properties in solution depend on molecular weight, chain sequence distribution, and self-assembly behavior, which are typically challenging to predict simultaneously from first principles. The proposed "4+1" strategy combines four numerical methods—density functional theory, kinetic Monte Carlo simulation, dynamic Monte Carlo simulation, and flowsheet synthesis—coupled through a single experimental mapping step [1]. This feedback-loop experiment connects calculated quantum activation energy barriers to empirical polymerization rate constants, while a coarse-grained model simplifies polymer chains for dynamic assembly simulations [1].

## Multiscale kinetics

The synthesis of PLGA-PEG-PLGA was tracked across 24 elementary reactions, consisting of 12 ring-opening polymerizations and 12 ester exchange reactions [1]. The framework covered 19 temporal and 12 spatial scales, capturing distinct kinetic regimes during the process [1]. The simulations demonstrated that monomer conversion, molar mass dispersity, and macromolecular chain sequence reach equilibrium at sequentially different stages of the reaction [1].

## Condensed state control

Simulations and physical experiments confirmed that sampling the synthesis mixture at different time intervals yields products with markedly different behavior in aqueous solutions [1]. Even when polymers possessed similar number-average molecular weights, varying chain distributions produced either liquid sols, macroscopic precipitates, or reversible physical thermogels upon heating [1]. The authors reported that the overall workflow provides a systematic route for predicting condensed states and scaling up functional block copolymers for industrial-scale manufacturing [1].

## Sources

1. [中国科学通报：英文版](https://doi.org/10.1016/j.scib.2026.08.067)
2. [EurekAlert](https://www.eurekalert.org/news-releases/1150860)

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Source: RealTech, realtech.media — https://realtech.media/news/rt-664a8ed1386da6566adf0f31_fudan_university_models/