Recently, we developed a population balance framework describing the precipitation of calcium-silicate-hydrate, a key nanomaterial in the construction industry and with potential applications in biomedicine, environmental remediation, and catalysis. In this article, we first refine our computational workflow by developing a more efficient and robust method for the solution of the moment-transformed population balance equations. Then, we generalize our framework by coupling to PHREEQC, a widely used open-source speciation solver, to enhance the adaptability of the framework to new systems. Using this improved computational model, we perform global uncertainty/sensitivity analysis (UA/SA) to understand the effect of variations in the model parameters and experimental conditions on the properties of the product. With the specific surface area of particles as an example, we show that UA/SA identifies the factors whose control would allow a fine-tuning of the desired properties. This general approach can be transferred to other nanoparticle synthesis schemes as well.

最近，我们开发了一个人口平衡框架，描述了水合硅酸钙的沉淀，水合硅酸盐是建筑行业中的一种重要纳米材料，在生物医学，环境修复和催化方面具有潜在的应用。在本文中，我们首先通过开发一种更有效，更健壮的方法来求解矩转换的总体平衡方程，从而完善我们的计算流程。然后，我们通过与广泛使用的开源物种形成求解器PHREEQC耦合来概括我们的框架，以增强框架对新系统的适应性。使用此改进的计算模型，我们执行全局不确定性/敏感性分析（UA / SA），以了解模型参数和实验条件变化对产品性能的影响。以颗粒的比表面积为例，我们表明UA / SA可以识别其控制因素可以对所需特性进行微调的因素。该通用方法也可以转移到其他纳米颗粒合成方案。