Research Information System
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, vol.209, no.209, pp.113252-113262, 2026 (SCI-Expanded, Scopus)
This study presents a
systematic density functional theory (DFT) investigation of the structural,
electronic, and vibrational properties of polymer components used in concrete
impregnation, namely styrene, divinyl benzene, and benzoyl peroxide. The molecular
geometries of monomers and their oligomeric structures were optimized, and
their electronic descriptors were analyzed to provide insights into stability
and reactivity. The calculated HOMO–LUMO energy gaps indicated semiconducting
behavior for the monomers, while a significant band gap reduction was observed
with increasing polymer chain length, suggesting enhanced charge-transfer
ability and optical activity during polymerization. Vibrational frequency
analysis confirmed the characteristic modes of functional groups responsible
for polymerization. In addition, global reactivity descriptors such as
hardness, softness, and electrophilicity were evaluated to elucidate the trends
associated with molecular growth. The findings highlight the strong correlation
between chain length and electronic stability, and provide predictive insights
into the performance of polymer–concrete composites at the molecular level.
This theoretical framework complements experimental studies and may guide the
design of more durable polymer-modified concrete systems.