Abstract Electro-membrane reactors use electro-membranes for preferentially diffusive/electrophoretic migration or electroosmotic separation of in-situ reactive products, thereby maximizing the reaction rate and transport efficiencies of the products. These reactors are widely employed in the chemical engineering sectors such as green chemical synthesis, biorefining, electrocatalytic reduction/oxidation, and water treatment. In this review article, we provide an overview of the recent advances in three categories of electro-membrane reactors in chemical engineering sectors from three categorie ..read more

Abstract This work explores the use of thermodynamics-informed Gaussian processes (GPs) and active learning (AL) to model activity coefficients and construct phase diagrams. Relying on synthetic data generated from an excess Gibbs energy model, GPs were found to accurately describe the activity coefficients of several binary mixtures across large composition and temperature ranges. Moreover, GPs could estimate their own uncertainty and identify composition/temperature regions where activity coefficient data provide the most information to the models. This was leveraged to build AL algorithms t ..read more

Abstract Integrated CO2 capture and conversion (ICCC) is a promising technology aiming at converting waste CO2 to fuels and high value-added chemicals. Herein, we described a proof-of-concept study of applying engineered natural ores (dolomite, magnesite, and limestone) to two different ICCC processes—intermediate-temperature ICCC for CH4 production (350–400°C) and high-temperature ICCC for syngas production (650–700°C). In the former process, a MgO-based CO2 sorbent prepared from dolomite and magnesite was combined with a methanation catalyst in a dual-bed configuration, whereby a CH4 yield o ..read more

Abstract A predictive mathematical model for tablet dissolution was developed and implemented in an end-to-end integrated continuous manufacturing pilot plant. The tablets were produced for immediate release with a proprietary extrusion-molding-coating (EMC) unit operation. Besides the mass balance of API solute in the buffer solution, the model consisted of the dissolution, diffusion, and population balance of API particles in the swollen tablet, which was mainly controlled by the swelling and erosion of the polymeric excipient matrix. An equivalence study was investigated by comparing the mo ..read more

Abstract The induction time for nucleation can differ based on the solutions used to conduct a crystallization, which can in turn impact the efficiency and economics of a crystallization process, the crystal size distribution, the morphology and ultimately functionality of the final product. Establishing a link between the nucleation pathway/solution structure and nucleation induction time is essential to achieve improved comprehension of the process of crystal nucleation from solution. In this study, the role of solute conformation, solvent–solute interaction, and solute–solute interaction in ..read more

AIChE Journal, Volume 69, Issue 6, June 2023 ..read more

Abstract This study consists in the determination of two kinetic laws of urea oxidation (UO) and electrooxidation (UEO) in alkaline media on nickel(III). Two kinds of active sites were examined, the first one derived from a Ni(OH)2 powder and the second from a massive nickel electrode. Partial orders of nickel(III) (two for UO and five UEO) enable to conclude about (i) the urea adsorption on two nickel(III) sites and (ii) that a multistep oxidation of urea occurs involving five nickel(III) site electroregenerations. A multipathway mechanism is also proposed to explain UEO facilitated by the ni ..read more

Abstract Direct air capture of CO2 (DAC) has been increasingly recognized as a promising carbon-negative technology. The challenge in deploying energy-efficient DAC lies in effective sorbent materials. In this research, we comprehensively investigated the DAC behavior of LTA zeolites exchanged with different metal cations (Na+, K+, Mg2+, Ca2+, Mn2+, Co2+, Ni2+, Cu2+, Zn2+, Y3+, La3+, Ce3+, Eu3+, Tb3+, and Yb3+) by both static single-component gas adsorption and dynamic mixture gas adsorptive separation tests. We found that a large charge-to-size ratio of cations is critical to imparting a high ..read more

Abstract Model-based systems engineering (MBSE) is part of a long-term trend toward model-centric approaches adopted by many engineering disciplines. We establish the need of an MBSE approach by reviewing the importance, complexity, and vulnerability of the U.S. chemical supply chains. We discuss the origins, work processes, modeling approaches, and supporting tools of the systems engineering discipline (SE) and discuss limitations of the Process Systems Engineering (PSE) framework. We make the case for MBSE as a more generalizable approach. We introduce systems modeling strategies for MBSE, a ..read more

Abstract As key components of antifouling material surfaces, the design and screening of polymer molecules grafted on the substrate are critical. However, current experimental and computational models still retain an empirical flavor due to the complex structure of polymers. Here, we report a simple and general strategy that enables multi-scale design and screening of easily synthesized functional polymer molecules to address this challenge. Specifically, the required functions of the antifouling material are decomposed and assigned to different modules of the polymer molecules. By designing d ..read more