Graph diameter as a topological descriptor for hyperbranched polymers: insights from stochastic simulation of ring-opening multibranching polymerization of glycidol

Szabó, Ákos (2026) Graph diameter as a topological descriptor for hyperbranched polymers: insights from stochastic simulation of ring-opening multibranching polymerization of glycidol. COMPUTATIONAL MATERIALS SCIENCE, 264. ISSN 0927-0256

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Abstract

This study investigates the ring-opening multibranching polymerization (ROMBP) of glycidol using stochastic simulation. We analyzed the graph diameter of virtually generated macromolecules and examined how this parameter, denoted as d math n, responds to variations in the initial composition of protected (monofunctional) and unprotected (bifunctional) monomers. The results uncover a distinct mathematical relationship between d math n and the average degree of branching (DBₐᵥ). It was demonstrated that d math n serves as a powerful indicator of the topological features of hyperbranched polymers obtained under different feed conditions. Unlike DBₐᵥ, d math n more accurately reflects changes in macromolecular size. These findings establish d math n as a reliable topological descriptor, offering new insights into the complex structure-property relationships of hyperbranched polymers.

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