X射线全散射和分子模拟对氢氧化物激发渣的时变相定量和局域结构分析
Time-dependent phase quantification and local structure analysis of hydroxide-activated slag via X-ray total scattering and molecular modeling
摘要：
在这里，一种方法来量化的无定形无序/结晶转化发生在NaOH活化的地面粒化高炉矿渣（GGBS）的概述，结合原子模型与原位对分布函数（PDF）分析。首先，通过使用力场分子动力学（MD）模拟，生成一个详细的结构表示与实验X射线散射数据一致的非晶GGBS。使用该结构表示以及文献衍生的反应产物的结构允许GGBS的碱活化的实空间X射线PDF精修，导致所有相的定量和作为反应时间的函数的反应程度（DOR）。所有阶段和DOR被认为是大约遵循一个渐进式的时间依赖性行为长达5个月，而在早期（长达11小时）的DOR是准确捕获的修改后的伪单步一级反应模型。最后，DOR的演变被发现同意与其他几个互补的原位数据包含定量反应信息，包括等温传导量热法，傅里叶变换红外光谱，和准弹性中子散射。
英文摘要：
Here, an approach to quantify the amorphous-to-disordered/crystalline transformation occurring in NaOH-activated ground granulated blast-furnace slag (GGBS) is outlined that combines atomistic modeling with in situ pair distribution function (PDF) analysis. Firstly, by using force-field molecular dynamics (MD) simulations, a detailed structural representation is generated for the amorphous GGBS that is in agreement with experimental X-ray scattering data. Use of this structural representation along with literature-derived structures for the reaction products allows for real space X-ray PDF refinement of the alkaline activation of GGBS, resulting in the quantification of all phases and the degree of reaction (DOR) as a function of reaction time. All phases and the DOR are seen to approximately follow a logarithmic-type time-dependent behavior up to 5 months, while at early age (up to 11 hours) the DOR is accurately captured by a modified pseudo-single step first-order reaction model. Lastly, the evolution of DOR is found to agree with several other complementary in situ data containing quantitative reaction information, including isothermal conduction calorimetry, Fourier transform infrared spectroscopy, and quasi-elastic neutron scattering.
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