Autonomous Formulation of Latex Coatings via Concurrent SANS and SAXS at RAL

Liquid formulations for industrial applications (paints, shampoos, etc.) contain 10s-100s of components to balance complex design requirements in response to product needs, environmental requirements, and other driving forces. In these mixtures, small perturbations to composition can cause drastic changes in performance due to changes in the phase behavior. Despite the availability of X-ray and neutron scattering techniques for quantifying liquid-liquid phase behavior, the large number of components makes mapping phase space challenging.
Driven by the nSoft industrial consortium, we have developed an autonomous formulation laboratory (AFL) which prepares liquid mixtures from stock solutions using a pipetting robot and performs small-angle scattering (SANS or SAXS) measurements. We have developed AI approaches that automatically analyze data and automatically choose the next solution composition.
We propose to use concurrent SAXS (Diamond I22) and SANS (LARMOR) to probe the desired aggregation of TiO2 pigment with polymeric latex binders. These composite particles are required to achieve the desired hiding properties of the coating at an appliable viscosity while reducing the amount of TiO2 pigment used in the formulation. Using the AFL, we will autonomously probe a series of different pigment and binder chemistries at various solution conditions (pH, salinity, etc) to determine the effect these variables have on the self assembly of the pigment-latex aggregates.

用于工业应用的液态配方（如涂料、洗发水等）通常包含数十至数百种组分，以平衡复杂的设计需求，适配产品性能要求、环保标准及其他驱动因素。在这类混合体系中，组分的微小扰动会因相行为改变，进而导致性能出现剧烈波动。尽管现有X射线散射与中子散射技术可用于定量表征液液相行为，但组分数量繁多使得相空间测绘极具挑战。
在nSoft工业联盟的推动下，我们研发了自动化配方实验室（Autonomous Formulation Laboratory, AFL）：该系统通过移液机器人从储备溶液配制液态混合体系，并开展小角散射（small-angle scattering, SANS 或 SAXS）测量。我们还开发了人工智能方法，可自动分析实验数据并自主选定下一组溶液的组分配比。
我们拟采用同步开展的小角X射线散射（SAXS，钻石光源I22线站）与小角中子散射（SANS，LARMOR线站），探究二氧化钛（TiO₂）颜料与聚合物乳胶粘合剂的目标聚集行为。此类复合颗粒需在满足施工黏度要求的前提下，实现涂料所需的遮盖性能，同时降低配方中TiO₂颜料的使用量。借助该自动化配方实验室，我们将在不同溶液条件（pH值、盐度等）下，自主探究一系列不同颜料与粘合剂的化学体系，以明确这些变量对颜料-乳胶聚集体自组装行为的影响。