二聚体格子气模型中竞争核的动力学控制
Kinetic control of competing nuclei in a dimer lattice-gas model
摘要：
成核是溶液合成新材料的关键步骤。完善的格子气模型可用于深入了解涉及单个核类型的成核途径的基本物理。在许多情况下，溶液相对于一个以上的沉淀相是过饱和的。这可以在类似的时间尺度上产生稳定和亚稳态核的群体，因此涉及两者之间的竞争的复杂成核途径。在这项研究中，我们介绍了一个格子气模型的基础上，两种类型的相互作用的二聚体代表粒子在溶液中。每种类型的二聚体成核到特定的空间填充结构。我们的模型被调整，使稳定和亚稳相成核在一个类似的时间尺度。两种结构都可能首先成核，其概率对二聚体的迁移率敏感。我们通过正向通量采样计算这些成核速率，并演示了如何使用所得数据来推断成核结果和途径。可能包括直接成核的稳定相，长寿命的亚稳微晶的统治，和途径，其中稳定相成核后，才出现多个临界后的亚稳相的核。
英文摘要：
Nucleation is a key step in the synthesis of new material from solution. Well-established lattice-gas models can be used to gain insight into the basic physics of nucleation pathways involving a single nucleus type. In many situations a solution is supersaturated with respect to more than one precipitating phase. This can generate a population both stable and metastable nuclei on similar timescales and hence complex nucleation pathways involving competition between the two. In this study we introduce a lattice-gas model based on two types of interacting dimer representing particles in solution. Each type of dimer nucleates to a specific space-filling structure. Our model is tuned such that stable and metastable phases nucleate on a similar timescale. Either structure may nucleate first, with probability sensitive to dimer mobility. We calculate these nucleation rates via Forward-Flux Sampling and demonstrate how the resulting data can be used to infer the nucleation outcome and pathway. Possibilities include direct nucleation of the stable phase, domination of long-lived metastable crystallites, and pathways in which the stable phase nucleates only after multiple post-critical nuclei of the metastable phase have appeared.
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