Data-Driven Experimental Design of Rheological Clay–Polymer Composites

Abstract

Natural clays are used as thixotropic agents and viscosity controllers. When dispersed in water, laminar clays create a fluid suspension which can be further thickened by incorporating acrylic and cellulosic polymers. Typically, the identification of formulations exhibiting the optimal characteristics for specific rheological applications requires experimental testing of a large number of prototype mixtures, for which yield points and apparent and plastic viscosities are obtained from the measured shear-stress curves. Herein, we report an alternative approach involving high-throughput virtual experiments aimed at discovering high-performing clay–polymer rheological agent formulations at a fraction of the time and cost of experimental campaigns. Specifically, we developed customized feature vectors to represent the rheological formulations and combined them with Random Forest models trained on experimental data points. The latter were identified by latin hypercube sampling with a multidimensional uniformity designer algorithm to generate homogeneous information and amplify the initial historical data set. The final Random Forest models (R 2 > 0.91) of rheological targets were used to perform multiobjective optimizations of the formulations based on the Pareto front algorithm. The three highest-performing formulations identified by the screening process were prepared, and their water dispersions were characterized in terms of their rheological behavior. The prototypes create viscoplastic fluids with a yield point and apparent and plastic viscosity ranges of 54.5–57 Pa (26–27 lb/100 ft2), 28.5–30 mPa s, and 15–18 mPa s, respectively, reflecting a suitable gel strength to be employed in engineering operations such as horizontal directional drilling.

Thermogravimetric Analysis of Moisture in Natural and Thermally Treated Clay Materials

“…In contrast, Figure 1E-J show profiles of messily arranged lamellae with a thickness of around 10 nm. The lamellar structures of stevensite, Ca-montmorillonite, and Na-montmorillonite are associated with their swelling properties, which are advantageous for applications such as adsorption and rheological applications [2,57]. Table 1 presents a summary of the physicochemical characterization of the clays, including their total phyllosilicate content and major chemical analysis.…”

Application of Digital Methods in Polymer Science and Engineering

“…For this purpose, a random forest model was combined with a classical design of experiments to perform high‐throughput virtual experiments in order to identify optimum formulations of acrylic and cellulose doped with Al‐montmorillonite for specific engineering‐related rheological applications. [ 135 ] The ML model used the composition, maturation time, and mixing rate as features to predict yield point, apparent viscosity, and plastic viscosity, and gave a good agreement between experimental and theoretical target properties ( R 2 = 0.91 to 0.93). The trained model was subsequently applied to suggest three new formulations and conditions able to form stable viscoplastic materials for use as horizontal directional drilling fluids, where the predicted target properties were in very good agreement with the experimental ones.…”

Introducing the I&ECR Virtual Collection of Industrial and Industrially Relevant Research (2022–2023)

“…Engineering chemistry related to Materials and Interfaces is another strong topic area for I&ECR . Here, studies in the collection include a novel methodology of improving polyphenyl sulfide (PPS)-based membranes selected as ACS Editors’ Choice in June 2023, an improvement of lubricant oil properties using carbon nanomaterials, synthetic strategies to prepare γ-alumina by coprecipitation (a cover article in January 2023) and FeNi particles by spray pyrolysis, , the impact of pressure and temperature on sorption of gases by fluoroelastomers, methodologies to improve polymer/clay composite design, novel carbonaceous materials for Li batteries, and a study of rigid polyurethane foam Ostwald ripening from a third member of the 2022 Class of Influential Researchers …”

“…23 Engineering chemistry related to Materials and Interfaces is another strong topic area for I&ECR. Here, studies in the collection include a novel methodology of improving polyphenyl sulfide (PPS)-based membranes selected as ACS Editors' Choice in June 2023, 24 an improvement of lubricant oil properties using carbon nanomaterials, 25 synthetic strategies to prepare γ-alumina by coprecipitation (a cover article in January 2023) and FeNi particles by spray pyrolysis, 26,27 the impact of pressure and temperature on sorption of gases by fluoroelastomers, 28 methodologies to improve polymer/clay composite design, 29 novel carbonaceous materials for Li batteries, 30 ripening from a third member of the 2022 Class of Influential Researchers. 31 Although most studies in Process Systems Engineering come from academic groups, the topic area is very important to industrial researchers, with papers in the collection an August 2023 cover article on the impact of H 2 /N 2 ratio for NH 3 synthesis, 32 a methodology for multipurpose batch plant scheduling, 33 an image-based control method for an agrochemical crystallization process, 34 and a process for preparing propanol from methane.…”