Molecular scale study on polyphosphate superplasticizers for cement fluidity improvement: impact of phosphorus-containing functional groups

IF 3.9 3区工程技术 Q2 CONSTRUCTION & BUILDING TECHNOLOGY

Materials and Structures Pub Date : 2025-07-16 DOI:10.1617/s11527-025-02706-w

Xiang Ji, ChengBo Liu, Qing Liu, Fen Hong, Dongshuai Hou, Muhan Wang

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Abstract

Polyphosphate superplasticizers (PCE-P) are a new type of high-efficiency superplasticizers that significantly improve the flowability of cement compared to traditional polycarboxylate ethers. However, due to the diversity of phosphate groups, the mechanism by which phosphorus-containing modified PCEs enhance dispersion is quite complex. This study employs molecular dynamics simulations to reveal the adsorption mechanisms and lubrication principles of different molecular structures of polycarboxylate superplasticizers (PCEs) on the surface of calcium silicate hydrate (CSH). The friction force relationships are as follows: short PCE-P > PCE > long PCE-P, with phosphate groups being the most effective in reducing interfacial friction. During shear, the orientation and adsorption behavior of water molecules significantly influence the lubrication effect of PCEs. Phosphate anchoring groups firmly adhere to the CSH surface, forming a stable adsorption layer that reduces friction and protects calcium ions. In contrast, phosphonate anchoring groups frequently desorb and re-adsorb during shear, leading to unstable interfacial lubrication and increased friction. This study provides new insights into selecting anchoring groups and optimizing the molecular structure of PCEs.

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改善水泥流动性的聚磷高效减水剂的分子尺度研究：含磷官能团的影响

聚磷酸酯型高效减水剂是一种新型高效减水剂，与传统的聚羧酸酯类相比，可显著提高水泥的流动性。然而，由于磷酸基团的多样性，含磷改性pce增强分散性的机理相当复杂。本研究采用分子动力学模拟的方法，揭示了不同分子结构的聚羧酸型高效减水剂（pce）在水化硅酸钙（CSH）表面的吸附机理和润滑原理。摩擦力关系为：短PCE- p >； PCE >；长PCE- p，其中磷酸基对减小界面摩擦最有效。剪切过程中，水分子的取向和吸附行为显著影响pce的润滑效果。磷酸盐锚定基团牢固地附着在CSH表面，形成稳定的吸附层，减少摩擦，保护钙离子。相反，膦酸盐锚定基团在剪切过程中经常解吸和再吸附，导致界面润滑不稳定和摩擦增加。该研究为pce的锚定基团选择和分子结构优化提供了新的思路。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Materials and Structures 工程技术-材料科学：综合

CiteScore

6.40

自引率

7.90%

发文量

222

审稿时长

5.9 months

期刊介绍： Materials and Structures, the flagship publication of the International Union of Laboratories and Experts in Construction Materials, Systems and Structures (RILEM), provides a unique international and interdisciplinary forum for new research findings on the performance of construction materials. A leader in cutting-edge research, the journal is dedicated to the publication of high quality papers examining the fundamental properties of building materials, their characterization and processing techniques, modeling, standardization of test methods, and the application of research results in building and civil engineering. Materials and Structures also publishes comprehensive reports prepared by the RILEM’s technical committees.