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Response to the discussion by G. Feres and J. Zhang of the paper “Towards performance-based specifications for fly ash and natural Pozzolans – Insights from a Monte-Carlo based thermodynamic modeling framework” by K. Bharadwaj, W. J. Weiss, and O. B. Isgor 对 G. Feres 和 J. Zhang 讨论 K. Bharadwaj、W. J. Weiss 和 O. B. Isgor 所著论文 "Towards performance-based specifications for fly ash and natural Pozzolans - Insights from a Monte-Carlo based thermodynamic modeling framework "的回应
IF 10.9 1区 工程技术 Q1 CONSTRUCTION & BUILDING TECHNOLOGY Pub Date : 2024-07-02 DOI: 10.1016/j.cemconres.2024.107591
Keshav Bharadwaj , W. Jason Weiss , O. Burkan Isgor
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引用次数: 0
Dissolution kinetics of densified and undensified silica fume in a KOH solution at pH 13 and 23 °C 在 pH 值为 13、温度为 23 ℃ 的 KOH 溶液中,致密硅灰和未致密硅灰的溶解动力学
IF 10.9 1区 工程技术 Q1 CONSTRUCTION & BUILDING TECHNOLOGY Pub Date : 2024-07-01 DOI: 10.1016/j.cemconres.2024.107586
Yoonjung Han , Jonathan Lapeyre , Natasha Van Dam Levy , Mine G. Ucak-Astarlioglu , Jedadiah F. Burroughs , Jeffrey W. Bullard

The reaction kinetics of silica fume in Portland cement binders directly affect porosity and strength development during the early and intermediate stages of hydration. This study sheds light on silica fume’s dissolution rate and mechanism at 23 °C in a 0.1 mol L-1 KOH solution as a function of its composition, specific surface area, and saturation state. Conductivity measurements are used to continuously track the reaction progress and correlate it to dissolved concentration. The dependence of the dissolution rate on silica fume surface area and saturation state is described, and a rate equation consistent with standard chemical kinetics is developed to model the rates as a function of the thermodynamic driving force. The inferred rate equation can be used to improve models of microstructure evolution in blended cement binders.

硅灰在波特兰水泥粘结剂中的反应动力学直接影响水化早期和中期阶段的孔隙率和强度发展。本研究揭示了硅灰在 23 °C、0.1 mol L-1 KOH 溶液中的溶解速率和机理与其成分、比表面积和饱和状态的函数关系。电导率测量用于持续跟踪反应进程,并将其与溶解浓度相关联。描述了溶解速率与硅灰表面积和饱和状态的关系,并建立了与标准化学动力学一致的速率方程,以模拟作为热力学驱动力函数的速率。推断出的速率方程可用于改进混合水泥粘结剂中微观结构演变的模型。
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引用次数: 0
Discussion: Towards performance-based specifications for fly ash and natural pozzolans-insights from a Monte-Carlo based thermodynamic modeling framework 讨论:基于蒙特卡洛热力学建模框架的启示:为粉煤灰和天然灰泥制定基于性能的规范
IF 10.9 1区 工程技术 Q1 CONSTRUCTION & BUILDING TECHNOLOGY Pub Date : 2024-06-27 DOI: 10.1016/j.cemconres.2024.107592
Galal Fares, Jieying Jane Zhang
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引用次数: 0
Thermoelectric properties of the main species present in Portland cement pastes 硅酸盐水泥浆中主要成分的热电特性
IF 10.9 1区 工程技术 Q1 CONSTRUCTION & BUILDING TECHNOLOGY Pub Date : 2024-06-26 DOI: 10.1016/j.cemconres.2024.107587
Ridwan O. Agbaoye , Jozef Janovec , Andrés Ayuela , Jorge S. Dolado

Several experimental studies have been conducted on the thermoelectric properties of cementitious materials, but a detailed inspection of the intrinsic properties of their main ingredients is still missing. This work focuses on the thermoelectric properties of portlandite and tobermorite, two mineral components found in Ordinary Portland Cement pastes. To this end, atomistic simulations were carried out to predict the thermoelectric properties of cement-based materials. The methodology is based on the density functional theory approach together with GW-quasiparticle and Boltzmann transport equation methods. As expected, the undoped minerals have low thermal conductivity. However, both the Seebeck coefficient and the electrical conductivity can be dramatically increased by appropriate carrier doping. In fact, an enhanced figure of merit of Z = 0.6 at 650 K and 0.79 at 600 K is observed for portlandite and tobermorite. Therefore, our results confirm that there are still much promising prospects for enhancing the characteristics of concrete materials for energy harvesting.

关于胶凝材料的热电特性已经进行了多项实验研究,但对其主要成分的内在特性仍缺乏详细的研究。这项工作的重点是普通硅酸盐水泥浆中的两种矿物成分波长石和托勃莫来石的热电性能。为此,我们进行了原子模拟,以预测水泥基材料的热电性能。该方法基于密度泛函理论方法以及 GW-类粒子和玻尔兹曼输运方程方法。不出所料,未掺杂矿物的热导率较低。然而,通过适当的载流子掺杂,塞贝克系数和电导率都能显著提高。事实上,砵兰石和托勃莫来石在开氏 650 度和开氏 600 度时的优越性分别达到了 0.6 和 0.79。因此,我们的研究结果证实,在增强混凝土材料的能量收集特性方面仍有广阔的前景。
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引用次数: 0
The role of biotite in the deterioration of pyrrhotite within concrete aggregates: Trois-Rivières case study 生物黄铁矿在混凝土骨料中黄铁矿劣化过程中的作用:三里维埃案例研究
IF 10.9 1区 工程技术 Q1 CONSTRUCTION & BUILDING TECHNOLOGY Pub Date : 2024-06-26 DOI: 10.1016/j.cemconres.2024.107595
Bruno Titon, Josée Duchesne, Benoît Fournier

In Trois-Rivières, Canada, numerous commercial and residential structures suffered severe concrete degradation due to internal sulfate attack (ISA). The deterioration was attributed to the use of sulfide-bearing aggregates obtained from nearby quarries. The objective of this study was to investigate the mechanisms involving pyrrhotite oxidation and the role of biotite in this process. Detailed analysis, including reflected light optical characterization, mineral chemistry, and EPMA chemical mapping, revealed significant oxidation of pyrrhotite within damaged concrete, resulting in the formation of iron oxyhydroxides as secondary phases. Furthermore, a textural association between biotite mica and pyrrhotite was observed in fresh and damaged aggregate samples. While the chemical composition of biotite remains unchanged, it accelerates the deleterious reactions when in direct contact with pyrrhotite. As oxidation proceeds, naturally occurring biotite crystals near pyrrhotite act as pathways, facilitating the ingress of oxygen and water while simultaneously channeling the release of iron and sulfur compounds.

在加拿大三河市,许多商业和住宅建筑因内部硫酸盐侵蚀(ISA)而导致混凝土严重老化。这种退化是由于使用了从附近采石场获得的含硫化物集料造成的。这项研究的目的是调查黄铁矿氧化的机理以及生物黄铁矿在这一过程中的作用。详细分析(包括反射光光学表征、矿物化学和 EPMA 化学图谱)显示,受损混凝土中的黄铁矿发生了显著氧化,形成了作为次生相的铁氧氢氧化物。此外,在新鲜和受损的骨料样本中还观察到了生物云母和黄铁矿之间的纹理关联。虽然生物云母的化学成分保持不变,但它与黄铁矿直接接触时会加速有害反应。随着氧化作用的进行,黄铁矿附近天然存在的生物黄铁矿晶体成为通道,促进氧气和水的进入,同时引导铁和硫化合物的释放。
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引用次数: 0
Binary solid wastes derived clinker: Raw feed system design validation and thermodynamic simulation investigation 二元固体废物衍生熟料:生料系统设计验证和热力学模拟研究
IF 10.9 1区 工程技术 Q1 CONSTRUCTION & BUILDING TECHNOLOGY Pub Date : 2024-06-25 DOI: 10.1016/j.cemconres.2024.107597
Lu Zhu, Hanxiong Lyu, Yang Liu, Shipeng Zhang, Chi Sun Poon

Solid waste derived clinker design methodology was established based on thermodynamic simulation and experiment validation via the recycling of incinerated sewage sludge ash (ISSA) and recycled concrete fine (RCF). Compared with 1000 °C and 1100 °C, 1200 °C was the optimum temperature for C2S-rich clinker synthesis due to the highest simulated belite content after sintering. A utilization rate of 95 % was achieved, accomplishing the maximization of solid waste recycling. Due to the CaCO3 phase formation by the reaction of high-content belite (46.8 %) with CO2, carbonated 1200ARS eco-cement showed higher compressive strength than OPC and other eco-cements. The lowest porosity (18.1 %) with dense microstructure was also obtained by carbonated 1200ARS. Benefiting from the high CO2 reactivity of belite, 1200ARS displayed the optimum CO2 sequestration capacity with a higher carbonation degree (30.1 %) than other batches, providing a promising direction for future development of the low-carbon cement industry to achieve environmental sustainability.

通过焚烧污水污泥灰(ISSA)和再生混凝土细粉(RCF)的回收利用,基于热力学模拟和实验验证,建立了固体废物衍生熟料设计方法。与 1000 °C 和 1100 °C 相比,1200 °C 是富含 CS 的熟料合成的最佳温度,因为烧结后的模拟白云石含量最高。利用率达到 95%,实现了固体废物回收利用的最大化。由于高含量褐铁矿(46.8%)与 CO 反应形成了 CaCO 相,碳化 1200ARS 生态水泥的抗压强度高于 OPC 和其他生态水泥。碳化 1200ARS 生态水泥还具有最低的孔隙率(18.1%)和致密的微观结构。得益于褐铁矿的高二氧化碳反应活性,1200ARS显示出最佳的二氧化碳封存能力,碳化程度(30.1%)高于其他批次,为未来低碳水泥工业的发展提供了一个实现环境可持续发展的前景广阔的方向。
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引用次数: 0
pyCSH: Automated atomic-level structure generation of bulk C-S-H and investigation of their intrinsic properties pyCSH:自动生成块状 C-S-H 的原子级结构并研究其内在特性
IF 10.9 1区 工程技术 Q1 CONSTRUCTION & BUILDING TECHNOLOGY Pub Date : 2024-06-24 DOI: 10.1016/j.cemconres.2024.107593
Ziga Casar , Jon López-Zorrilla , Hegoi Manzano , Eduardo Duque-Redondo , Aslam Kunhi Mohamed , Karen Scrivener , Paul Bowen

A new Python code for the automated generation of realistic bulk calcium silicate hydrate (C-S-H) structures is introduced. The code was used to generate 400 structures with Ca/Si of 1.3, 1.5, 1.7, and 1.9. The generated structures are in excellent agreement with experimentally measured C-S-H properties (Ca/Si, 2H/Si, MCL, Si-OH/Si, and Ca-OH/Ca). Molecular dynamics was used to simulate the structures, which were then investigated for their structural features and energetic stability. The results indicate very similar short-range ordering and energetic stability between all 400 structures. Finally, it is shown how computational C-S-H models can be used to understand the experimentally measured pair distribution functions. The code, named pyCSH, is available as open source under GPL-2 license at GitHub https://github.com/hegoimanzano/pyCSH.git and https://github.com/akmiitm/pyCSH.git.

本文介绍了一种用于自动生成逼真的块状硅酸钙水合物(C-S-H)结构的新 Python 代码。使用该代码生成了 400 个 Ca/Si分别为 1.3、1.5、1.7 和 1.9 的结构。生成的结构与实验测量的 C-S-H 特性(Ca/Si、2H/Si、MCL、Si-OH/Si 和 Ca-OH/Ca)非常吻合。利用分子动力学模拟了这些结构,然后对其结构特征和能量稳定性进行了研究。结果表明,所有 400 种结构的短程有序性和能量稳定性非常相似。最后,还展示了如何利用计算 C-S-H 模型来理解实验测量的原子对分布函数。代码名为 pyCSH,在 GPL-2 许可下开源,可在 GitHub 和 .NET Framework 上下载。
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引用次数: 0
Alkali-activated calcined clay blended cement: Effect of NaOH activator on performance of HPEG PCEs and on early strength 碱活化煅烧粘土混合水泥:NaOH 活化剂对 HPEG PCE 性能和早期强度的影响
IF 11.4 1区 工程技术 Q1 Engineering Pub Date : 2024-06-20 DOI: 10.1016/j.cemconres.2024.107588
Jiaxin Chen, Johann Plank

The effect of NaOH on dispersing performance of HPEG PCE superplasticizers and early strength was studied in a calcined clay (CC) blended cement (OPC:CC = 70:30 wt./wt.). Activator impact on workability and mechanical properties was investigated on mortar via fluidity and strength tests. The results revealed a time-dependent impact. At early ages (16 h – 3 d), the strength of the NaOH-activated OPC/CC blend exceeds that of OPC, while at longer curing times (> 3 d) it is 30 % below that of OPC. Among the HPEG PCEs tested, the polymer possessing a medium long side chain (nEO = 50) performed best. Generally, NaOH addition prompted significantly increased PCE dosages. Heat flow calorimetry and in-situ XRD measurements suggest that NaOH promotes initial hydration of both OPC and CC, but later delays OPC reaction. Zeta potential measurements confirmed that NaOH significantly reduces the adsorbed amount of PCE on the binder, thus explaining higher dosage requirement.

在煅烧粘土(CC)混合水泥(OPC:CC = 70:30 wt./wt.)中研究了 NaOH 对 HPEG PCE 增塑剂分散性能和早期强度的影响。通过流动性和强度测试研究了活化剂对砂浆工作性和机械性能的影响。结果显示其影响与时间有关。在早期龄期(16 h - 3 d),NaOH 活化的 OPC/CC 混合物的强度超过了 OPC,而在较长的固化时间(3 d),其强度比 OPC 低 30%。在测试的 HPEG PCE 中,具有中等长侧链(nEO = 50)的聚合物性能最好。一般来说,加入 NaOH 会显著增加 PCE 的用量。热流量热法和原位 XRD 测量表明,NaOH 可促进 OPC 和 CC 的初步水合,但随后会延迟 OPC 的反应。Zeta 电位测量证实,NaOH 能显著减少粘合剂上的 PCE 吸附量,从而解释了为何需要增加用量。
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引用次数: 0
Simulation analysis of microstructure development of tricalcium silicate using the needle model of calcium silicate hydrate 利用硅酸钙水合物针状模型模拟分析硅酸三钙的微观结构发展
IF 11.4 1区 工程技术 Q1 Engineering Pub Date : 2024-06-18 DOI: 10.1016/j.cemconres.2024.107589
Zhi-wei Chen , Hai-long Wang , Jian Zhang , Xiao-yan Sun

This study proposes a two-scale model for tricalcium silicate (C3S) hydration to examine the microstructure of hydrated C3S paste. The needle-like morphology of a calcium silicate hydrate (C-S-H) layer, as observed in many studies, was constructed using this model based on the assumption of C-S-H needles. The boundary nucleation and growth pattern of the C-S-H needles were illustrated, and the impingement among C-S-H needles and particles was considered. The pore size distribution was calculated using the rolling sphere method for the hydrated particle system and C-S-H layer. The simulation results were compared with existing experimental data, revealing consistency for the C3S paste with different hydration times. The shape and growth parameters of the C-S-H needles were studied to model their microstructure. The microstructure constructed using this model was found to be more reasonable and could provide a more accurate description of the C-S-H morphology.

本研究提出了水合硅酸三钙(C3S)的双尺度模型,以研究水合 C3S 浆料的微观结构。根据 C-S-H 针状的假设,利用该模型构建了在许多研究中观察到的水合硅酸钙(C-S-H)层的针状形态。图解了 C-S-H 针的边界成核和生长模式,并考虑了 C-S-H 针和颗粒之间的撞击。采用滚球法计算了水合颗粒体系和 C-S-H 层的孔径分布。模拟结果与现有实验数据进行了比较,发现不同水合时间的 C3S 浆料具有一致性。研究了 C-S-H 针的形状和生长参数,以建立其微观结构模型。使用该模型构建的微观结构更为合理,可以更准确地描述 C-S-H 形态。
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引用次数: 0
Build-up and consolidation of an attractive network of particles in cement-based pastes 水泥基浆料中诱人颗粒网络的形成与巩固
IF 11.4 1区 工程技术 Q1 Engineering Pub Date : 2024-06-14 DOI: 10.1016/j.cemconres.2024.107573
Omar Ojeda-Farías , Didier Lootens , Pascal Hébraud

The very early age flocculation of a cement based paste, in which cement is partially substituted by a calcined clay, metakaolin, is studied. We use rheological and ultrasonic reflection to monitor the evolution of the elastic properties of the paste with time, and light scattering to follow the change of its relaxation modes at small scales. We show that, at very early ages, of the order of hundreds of seconds after the paste preparation, a network of flocculated particles establishes, which manifests by a slow down of the dynamics of the relaxation modes of the paste at small scale. Then, this network consolidates and the macroscopic elastic modulus of the paste progressively increases with time, leading eventually to the setting of the paste. These observations show that, whatever the degree of replacement of clinker by metakaolin, a connected network establishes at very early times after the paste preparation, although the kinetics of flocculation slows down with clinker replacement.

我们研究了一种水泥基浆料的早期龄期絮凝情况,其中水泥部分由煅烧粘土偏高岭土替代。我们利用流变学和超声波反射监测浆料弹性特性随时间的变化,并利用光散射跟踪其小尺度弛豫模式的变化。我们的研究表明,在浆料制备后数百秒的早期,絮凝颗粒网络就已形成,表现为浆料小尺度弛豫模式的动态变化减慢。然后,该网络固化,浆糊的宏观弹性模量随时间逐渐增加,最终导致浆糊凝固。这些观察结果表明,无论偏高岭土取代熟料的程度如何,尽管絮凝动力学会随着熟料的取代而减慢,但连接网络会在浆料制备后的早期建立起来。
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引用次数: 0
期刊
Cement and Concrete Research
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