Chromatographic separation processes are described by nonlinear partial differential and algebraic equations, which may result in high computational cost, hindering further online applications. To decrease the computational burden, different data-driven modeling approaches can be implemented. In this work, we investigate different strategies of data-driven modeling for chromatographic processes, using

This study introduces an approach to enhance the Raman calibration model cross-scale prediction capabilities in cell cultures. Our investigation centers on the improvement of Raman calibration models along with the scaling-up of mammalian cell culture processes. Initially, we observed that integrating data from a 50 L run into the original dataset at lab-scale was an effective strategy for improving

The recent advancement in mechanically and chemically robust membranes has led to the capabilities of both reverse osmosis (RO) and pervaporation (PV) for separation of water/organic solvent and organic solvent mixtures. However, their performances are evaluated in different permeation formulas. To address this, we have conducted an analysis using a unified parameter: activity‐based permeance. The

Direct CH4 to CH3OH conversion is a long-standing grand challenge in catalysis. We present one-step steam reforming of methane to methanol (OSRMtM) by combining an atmospheric pressure CH4/H2O/Ar plasma with a Cu/Mordenite (Cu/MOR) catalyst at 170°C, achieving 77% CH3OH selectivity with 3.0% CH4 conversion. Catalyst characterization and plasma diagnostics, as well as D2O and H218O-labeled isotope tracer

Optimal control over fast chemical processes hinges on the achievement of rapid and effective mixing. Impinging jet mixers are a unique class of passive mixing devices renowned for their exceptional ability to achieve rapid mixing at micro‐length scales, whilst offering the possibility of a high throughput. Comprising of two co‐linear jets flowing in opposite directions and colliding with each other

An optimal process plant layout needs to ensure that the associated piping and land costs are minimized, while the overall safety is maximized. Although various approaches to optimizing plant layout exists in the literature, none considers the essential need for simultaneous compliance with local risk regulations. Employing mixed‐integer nonlinear programming, this article presents a methodology to

In vivo, migrating cells often encounter microenvironments that impose spatial constraints, leading to cell and nuclear deformation. As confinement‐induced DNA damage has been linked to the accumulation of reactive oxygen species (ROS), we sought to investigate the impact of oxidative stress on cell behavior within confined spaces. Using microchannel devices that enable control of the degree and duration

This work reported the application of a twin‐column recycling chromatography system for the separation of three minor impurities in crude aloe‐emodin. The whole process went through three steps, each using a different mobile phase to separate corresponding impurity, which were integrated and automatically operated in a single device. Despite these impurities peaked closely in high‐performance liquid

Numerous nonlinear distributed parameter systems (DPSs) operate within an extensive range due to process uncertainties. Their spatial distribution characteristic, combined with nonlinearity and uncertainty, poses challenges in optimal operation under two‐step real‐time optimization (RTO) and economic model predictive control (EMPC). Both methods necessitate substantial computational power for prompt

The flow distribution issue is of significance to the fuel cell stack performance and durability, which herein is studied from a theoretical and practical level. The manifold flow fundamentals are clarified and the pressure‐reconstruction‐based principle to regulate flow distribution is revealed. The prerequisite and corequisite lie in the ratio of pressure drop between headers and the entire manifold

Dual reflux pressure swing adsorption (DR‐PSA) has been regarded as a state‐of‐the‐art adsorption‐based process which can simultaneously obtain two streams of pure product gases with a narrow pressure window. However, the DR‐PSA has not yet been reported in industrial applications. Herein, a DR‐PSA and a heavy‐purge pressure vacuum swing adsorption (HP‐PVSA) were numerically investigated for the enrichment

This study introduces two novel Reinforcement Learning (RL) agents for the design and optimization of chemical process flowsheets (CPFs): a discrete masked Proximal Policy Optimization (mPPO) and a hybrid masked Proximal Policy Optimization (mHPPO). The novelty of this work lies in the use of masking within the hybrid framework, i.e., the incorporation of expert input or design rules that allows the

The Fe‐Pd bifunctional heterogeneous electro‐Fenton catalyst is an attractive option for the degradation of phenol wastewater. However, the catalyst faces issues such as inadequate yield of H2O2 on the Pd species and poor durability. In this study, we developed a bifunctional Fe‐Pd catalyst with Zn embedded into a mesh‐type γ‐Al2O3/Al support (ZnxFePd/γ‐Al2O3/Al). The characterization results indicate

Micro‐packed bed reactors, due to their high mass and heat transfer efficiency, and inherent safety, have significant advantages in processes such as hydrogenation reactions, debenzylation reactions, and catalyst screening. Despite extensive studies on gas–liquid two‐phase flow in micro‐packed beds, research on gas–liquid–liquid three‐phase flow remains limited. This study investigates the mass transfer

Porous liquids (PLs) are a novel material that combines the advantages of porous solids and liquid fluidity. In this study, we propose an imprinted porous liquid (IPL) with imprinted polymers as the porous framework and a mixture of TOP + FeCl3 as sterically hindered solvents. Quantum chemical computations and characterization results demonstrate the presence of unoccupied pore structure in IPLs. The

Plastic transformations are critical to ongoing recycling and upcycling efforts, but the complexity of the reactions makes it difficult to understand the effect of individual factors on reaction rates and product distributions experimentally. In this work, we report on a multiscale simulation framework for studying polymer transformations that incorporates affordable high‐level coupled cluster calculations

Bicarbonate electrolysis, as a carbon utilization technology with high efficiency and potential for industrial applications, provides a promising pathway for CO2 emission reduction. However, how to inhibit serious hydrogen evolution reaction (HER) and increase the relatively low CO2 concentration at the electrode‐electrolyte interfacial is challenging. Here, we introduce three typical aminopolycarboxylic

The planarity of two‐dimensional covalent organic frameworks (2D‐COFs) was demonstrated to show a significant and complex impact on their gas adsorption performance. However, the intrinsic mechanism underlying the intricate phenomenon remains unclear. Herein, a machine learning‐assisted data mining, simulation, and experiment combined study was performed to elucidate the complex impact of planar features

Diffusion of hydrocarbon species in an MFI‐type zeolite was investigated using a coarse‐grained approach combined with Kinetic Monte Carlo (KMC) simulations. The model was employed to capture and isolate the essential characteristics of hydrocarbon diffusion such as molecular pushing, passing, and blocking. A modified Lennard‐Jones type forcefield was used to approximate interactions between molecules

Ethylene is one of the most important chemicals, and scheduling optimization is crucial for the profitability of ethylene cracking furnace systems. With the diversification of feedstocks and the high variability in prices, supply chain fluctuations pose significant challenges to the scheduling decisions. Dynamically responding to these fluctuations has become crucial. Traditional mixed integer nonlinear

This article presents an experimental application of fault detection, isolation, and estimation in a chemical reactor system, introducing a functional observer‐based approach without the need for linear approximation. The residual signal generators, functioning as disturbance‐decoupled functional observers, provide fault size estimates and enable fault isolation through multiple generators operating

Developing the sustainable and cost‐effective heterogeneous catalytic system for controlling chemoselectivity holds substantial importance in fine organic chemicals. Herein we construct a unique Zr(OH)4 + CuO physically hybrid system for selective oxidation of anilines. Zr(OH)4 alone leads to azoxybenzene formation, and Zr(OH)4 + CuO shifts the reaction favorably toward nitrosobenzene. The proximity

This study demonstrates fluorine‐free cross‐linked (meth)acrylate polymers as alternatives to polyvinylidene fluoride (PVDF) in LiNi0.33Mn0.33Co0.33O2 (NMC111) cathodes. We determine the effects of thermal initiator content, polymer content, and curing environment for two polymer chemistries: a flexible acrylate polymer, and a stiff methacrylate polymer. Electrodes are manufactured and tested for final

In response to the increasing demand for gold in electronic manufacturing, this study addresses the urgent need for gold recycling from electronic waste (E‐waste) to ensure the environment and energy safety. This study focuses on the preparation of the tubular carbon nanofibers (TCNFs) integrating NH4+ and SO3− groups into TCNF‐SO3−‐NH4+, which exhibited remarkable gold adsorption capacity (2003

A universal machine learning framework is proposed to predict and classify membrane performance efficiently and accurately, achieved by combining classical density functional theory and string method. Through application of this framework, we conducted high‐throughput computations under industrial conditions, utilizing an extensive database containing nearly 70,000 covalent organic framework (COF)

The influence of silo width on dense granular flow in a two-dimensional silo is investigated through experiments and simulations. Though the flow rate remains stable for larger silo widths, a slight reduction in silo width results in a significant increase in flow rate for smaller silo widths. Both Beverloo's and Janda's formula accurately capture the relationship between the flow rate and outlet size

Electrocatalytic semi‐hydrogenation of alkynols holds tremendous advantages over conventional thermocatalysis process. However, the selectivity‐activity seesaw effect is a principal obstacle to its further development. Inspired by interfacial self‐assembled monolayers, alkanethiols with different alkyl chain lengths are employed to modify the Cu surface for controllably modulating the activity and

The molecular mechanisms that drive adsorption are critical for engineering new adsorbents to capture environmental contaminants, such as perfluoroalkyl substances (PFAS). Metal–organic frameworks (MOFs) have been shown to adsorb some classes of PFAS, yet a fundamental understanding of how PFAS identity and water competition affect adsorption capacity is unknown. Here, grand canonical Monte Carlo simulations

Titanosilicate with H2O2 stands out as a highly consequential oxidized catalytic system, prized for its user‐friendly operation, mild conditions, and eco‐friendly attributes. However, a synthesis strategy for large surface area titanosilicalites approaching the theoretical lowest Si/Ti ratio without extra‐framework Ti species remains an ongoing challenge. In this study, we successfully synthesized

Solid oxide cells (SOCs) are a promising dual‐mode technology for the production of hydrogen through high‐temperature water electrolysis, and the generation of power through a fuel cell reaction that consumes hydrogen. Switching between these two modes as the price of electricity fluctuates requires reversible SOC operation and accurate tracking of hydrogen and power production set points. Moreover

Electrocatalytic nitrite reduction (e‐NO2−RR) offers an attractive strategy for industrial green ammonia synthesis. The understanding of electrochemical kinetics is the core to guarantee the efficient operation of e‐NO2−RR system. However, the application of the widely used Butler–Volmer equation should be restricted to the constraint of non‐mass transfer effects. In this work, an electrochemical macrokinetics

Chloroprocaine is favored in anesthesia for its effectiveness and safety but is produced through complex, environmentally harmful processes. There is a growing interest in developing greener, more cost‐effective methods for producing chloroprocaine. Here, we establish a green and cost‐effective photoelectrochemical (PEC) approach for synthesizing chloroprocaine from procaine using a WO3 photoanode

Accurate detection and analysis of bubble size and shape in bubbly flow are critical to understanding mass and heat transfer processes. Convolutional neural networks have limitations in different bubble images due to their dependence on large amounts of labeled data. A new foundational Segment Anything Model (SAM) recently attracts lots of attention for its zero‐shot segmentation performance. Herein

Mixing can vary based on the scale at which the system is observed, and a mixing index that can capture the features at different length scales is desirable. In this article, we analyze the scale dependence of the mixing indices developed for Eulerian multiphase models. Relevant length scales are distinguished by filtering solid fraction fields. The scale-dependence study is first done on manufactured

Although annular centrifugal contactors (ACCs) have been widely applied, their complex operation and its dependence on operational variables are still not fully quantified. That hinders their acceptance and precludes revealing their potential. Intuitive techniques to informedly operate ACCs while maximizing their gain are thus demanded. This work introduces a procedure to define the operation window

Heterogeneous catalytic ozonation (HCO) emerges as a promising chemical industrial wastewater treatment solution, offering enhanced ozone utilization and reduced secondary pollutants. However, challenges in scaling HCO arise from a limited understanding of the catalytic mechanisms of metal oxides, particularly in generating active ozone sites. Here, we demonstrated the improvement of catalytic ozonation

Ionic liquids (ILs) are promising solvents for separating aromatics from fuel oils. However, studies for separate polycyclic aromatics with ILs are rare and insufficient, and the impact of solute structure on extraction performance still needs to be determined. In this work, we use 1-ethyl-3-methylimidazolium bis([trifluoromethyl]sulfonyl)imide ([EMIM][NTF2]) as an extractant to separate 1-methylnaphthalene

Precise control over sequence structure in copolymers is essential for chemical product engineering. The complexity of sequence structures results in the challenging characterization of monomer sequences. Herein, a chemical composition model (CD model) is developed to record the distribution density of monomers in the chain segment, where the deviation of the chemical composition function between a

A dividing wall column (DWC) is a prime example of process intensification, whereby significant energy and cost savings can be achieved for some systems compared to operation in conventional design of two columns in series. It has been theorized that the vapor and liquid thermal coupling streams in the DWC could be replaced by liquid-only transfer streams, making the DWC unit less complex. The ultimate

Polymer crystal hydrates (PCHs) are crystalline solids that form between a polymer and water. To date, only four distinct PCHs have been discovered—one of polyoxacyclobutane (POCB) and water, and three different polymorphs of polyethyleneimine (PEI) and water. These PCHs were first reported decades ago and have fascinating structures and peculiar properties that make them potentially useful for a wide

Organic solvent reverse osmosis (OSRO) is an emerging and promising technology for the separation of organic mixtures, which is realized by differential transport rates of organics through polymer membranes. However, the solvent transport characteristics and separation mechanism within OSRO systems remain unclear. Herein, we investigate the solvent transport behavior in polymer membranes with intrinsic

Reducing emissions requires transitioning towards decarbonized systems through avoiding, processing, or offsetting. Decisions on system design are associated with high costs which can be reduced at the planning stage through optimization. The temporal variations in power demand and renewable energy supply significantly impact the design of a low‐emissions energy system. Effective decision‐making must

We have developed a general model to predict CO2 equilibrium solubility in aqueous tertiary amine solutions by relating the equilibrium constant (K1) to all relevant parameters in a logical function form. Testing our model, we measured CO2 equilibrium solubility data for N-methylmorpholine (NMM) and N-ethylmorpholine (NEM) across various conditions. Comparison with six existing models reveals our general

This study presents a sustainable approach to extracting hydrogen fluoride (HF) from wastewater using hollow fiber membrane contactors. HF, a widely used yet hazardous chemical, requires efficient separation techniques due to its environmental and health concerns. Our research compared two operational modes, vacuum mode and liquid–liquid extraction mode, revealing the latter as more efficient for HF

Wearable heart monitors are crucial for early diagnosis and treatment of heart diseases in non‐clinical settings. However, their long‐term applications require skin‐interfaced materials that are ultrasoft, breathable, antibacterial, and possess robust, enduring on‐skin adherence—features that remain elusive. Here, we have developed multifunctional porous soft composites that meet all these criteria

This study investigates the encapsulation and controlled release of perfume within micellar systems. We explored how perfume‐surfactant interactions and micelle structure influence fragrance delivery. Two mixed‐micelle systems, one with branched‐tail and the other with linear‐tail surfactants, were subjected to varying perfume concentrations, dilution, and time. Using small‐angle neutron scattering

This work proposed a pyrolysis chemical looping reforming‐two stage regeneration (PCLR‐TR) process with carbon‐negative syngas and biochar poly‐generation，aimed at overcoming challenges in chemical looping gasification. The process effectively separates pyrolysis and reforming, circumventing slow solid–solid reactions and enabling the flexible adjustment of the H2/CO ratio. The two‐stage regeneration

Mg and its related solid base catalysts have always been thought of with weak or medium basicity. Herein, we present the synthesis of Mg single atom catalyst (Mg1/NPC) with strong basicity by tuning its coordination environment, which shows unusual activity in strong‐base‐catalyzed transesterification reaction. Mg1/NPC were obtained through impregnation‐pyrolysis method, results manifest Mg single

A novel solvent extraction system was developed to separate Y3+ from Sr2+, where tributyl phosphate was chosen as an extractant and an organic solvent was a hydrophobic deep eutectic solvent (DES) consisting of oleic acid (OA) and 1‐butyl‐3‐methylimidazolium chloride ([BMIM]Cl). The extraction experiment demonstrated that the extraction system using OA‐[BMIM]Cl DES as an organic solvent exhibited great

We report measurements performed to understand the effects of gas (QG) and liquid (QL) flow rates, surface tension (σGL), liquid viscosity (μL), and particle diameter (dp) on dynamics of local liquid spreading, pressure drop, and overall liquid holdup in a pseudo‐2D trickle bed. We show that an increase in the gas‐phase inertia leads to a decrease in the lateral liquid spreading, whereas an increase

Among various products from electrocatalytic CO2 reduction (CO2ER), HCOOH is highly profitable one. However, the slow kinetics of anodic oxygen evolution reaction lowers overall energy efficiency, which can be replaced by an electro‐oxidation reaction with low thermodynamic potential and fast kinetics. Herein, we report an electrolysis system coupling CO2ER with 5‐hydroxymethylfurfural oxidation reaction

Electrocatalytic urea removal is a promising technology for artificial kidney dialysis and wastewater treatment. Urea electrooxidation was studied on nickel electrocatalysts modified with Cr, Mo, Mn, and Fe. Mass transfer limits were observed for urea oxidation at physiological concentrations (10 mmol L). Urea oxidation kinetics were explored at higher concentrations (200 mmol L), showing improved

Herein, the first photochemical microscale continuous oscillatory baffled reactor, that is, Photo‐μCOBR, was designed and evaluated. Computational fluid dynamics simulations were used to optimize the key structural parameter and operating conditions. Then, the mixing process was simulated and the μCOBR was shown to be more than 23 times faster than the straight channel both under oscillating conditions

There are few studies of mass transfer to nanospheres (1 nm ≤ dp ≤ 100 nm). We have experimentally investigated the electrocatalytic reduction of hexacyanoferrate (III) to hexacyanoferrate (II) on gold nanospheres. The surface flux is insensitive to particle sizes of dp ≥ 30 nm and is essentially identical to that for a diffusion‐limited system. However, the measured fluxes in the range 5 nm ≤ dp ≤

Ionic liquids' (ILs) surface tension, vital in liquid interface research, faces challenges in measurement methods—time‐consuming and labor‐intensive. The Structure‐Surface Tension Relationship (SSTR) is crucial for understanding the surface tension laws of ionic liquids, helping to predict surface tension and design ionic liquids that meet target requirements. In this study, SMILES string and group

Carbon molecular sieve (CMS) membranes are attractive for energy‐efficient gas separations. A challenge with the fabrication of a high‐performance CMS membrane is fine‐tuning its microstructure for precise and efficient separation. This necessitates a molecular‐scale analysis to understand its microstructure–performance relationship. Herein, molecular simulations were performed to unravel the relationships

In this study, the catalytic (co-)pyrolysis of low-density polyethylene (LDPE) and polyethylene terephthalate (PET) with HZSM-5 and HY zeolite catalysts was conducted in a micro-pyrolysis reactor coupled to a two-dimensional gas chromatography system. Pyrolysis operating conditions, such as the pyrolysis temperature, the catalyst to feedstock (CF) ratio, and the LDPE:PET ratio, were varied. It was

This article explores technical challenges and potential methodologies for understanding electrochemical Reactive CO Capture (RCC) mechanisms. RCC offers potential energy cost advantages by directly converting captured CO into fuels and chemicals, unlike traditional carbon capture and utilization (CCU) processes that require sequential capture, concentration, and compression. However, direct conversion

The rotating packed bed (RPB) is suitable for catalytic hydrogenation of aromatic nitrocompounds whose reaction rate is limited by the mass transfer rate. However, the matching mechanism between the mass transfer rate and intrinsic reaction rate in the RPB reactor is still unclear. In this work, the matching relationship in the RPB reactor is studied by combining the characteristics of mass transfer