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Abstract

Reducing clinker and cement consumption is one of the key pathways to lowering CO₂ emissions from cement-related industrial processes. This study investigates the molecular interaction mechanism of an ester-based polycarboxylate ether (PCE) fragment with Ca²⁺ and SiO₂ as a simplified representation of PCE-assisted silica-fume systems and evaluates how such material-efficiency assumptions can be incorporated into Kazakhstan-specific greenhouse gas emission scenarios. Density functional theory calculations were performed using the B3LYP-D3/6-311++G(d,p) level of theory, followed by molecular electrostatic potential, non-covalent interaction, reduced density gradient, electron localization function, and QTAIM analyses. The results indicate that carboxylate oxygen atoms in the PCE fragment act as the main coordination sites for Ca²⁺, while the SiO₂ model contributes additional oxygen-containing interaction sites. The ternary PCE–Ca²⁺–SiO₂ system shows a more connected interaction network than the isolated PCE and PCE–SiO₂ systems, supporting the plausibility of Ca²⁺-mediated adsorption and dispersion in silica-rich cementitious environments. In parallel, greenhouse gas emissions from Kazakhstan’s Industrial Processes and Product Use sector were assessed under three scenarios: without measures, with current measures, and with additional measures. The additional-measures scenario incorporates material-efficiency assumptions related to optimized use of PCE–silica fume, clinker reduction, and process improvements. The results should be interpreted as a molecularly informed scenario framework. The study contributes to the discussion of green cement production technologies and industrial decarbonization pathways in Kazakhstan.    

Keywords

Silica fume Cement additives Atomistic modeling GHG emissions reduction

Article Details

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Khamzina, A. ., Samuratov, T., Omirgaliyev, R. ., Aldongarov, A. ., & Zhakiyev, N. . (2026). Green cement production technology for reducing GHG emissions from the industrial sector of Kazakhstan. Future Technology, 5(3), 295–308. Retrieved from https://fupubco.com/futech/article/view/985
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