Understanding granular dynamics is essential for many industrial applications, yet significant challenges persist. The discrete element method allows for direct tracking of particle motions, but it suffers from high computational costs, in particular for inverse problems. Recently, machine learning has seen rapid development and brings new possibilities for tackling these challenges. In this work,

Chiral compounds play a pivotal role in pharmaceutical chemistry, and the oxidation of chiral alcohols to corresponding carboxylic acids is a crucial step. However, the enantioselectivity is susceptible to degradation due to sensitivity to enol isomerization and racemization. In this study, Ru/S‐Ni‐MOFs electrocatalysts with high specific surface area were synthesized. After undergoing electrochemical

Supply and manufacturing networks in the chemical industry involve diverse processing steps across different locations, rendering their operation vulnerable to disruptions from unplanned events. Optimal responses should consider factors such as product allocation, delayed shipments, and price renegotiation, among other factors. In such context, we propose a multiperiod mixed‐integer linear programming

In this work, we develop a carburization strategy to transform hexagonal Ni3In into face‐centered cubic Ni3InC0.5 intermetallic carbide, leveraging partially isolated Ni sites for improved acetylene semihydrogenation. The catalyst synthesized via carburization of Ni3In intermetallic compound derived from Ni/In/Mg/Al layered double hydroxides in a C2H2/H2 atmosphere is evidenced to show Ni3InC0.5 intermetallic

This study pioneers a three‐dimensional, transient reactive simulation of an industrial fluid catalytic cracking full‐loop system. Within a two‐fluid model framework, the simulation incorporates the Energy Minimization Multiscale (EMMS)‐based models to account for the effects of mesoscale flow structures on drag and heat transfer, and integrates a 12‐lumped kinetics model and a coke combustion model

A novel approach (Complete Set Trimming) to address the globally optimal design of multiple‐unit heat exchangers (Shell and Tube, Double Pipe, Plate, etc.) is presented. Three arrangements: Series, Parallel, Series–Parallel, and Parallel–Series, for minimizing area, CAPEX, or total annualized cost are considered. The geometry of all (equal) units is determined together with the number of units and

Nitrocellulose (NC) is essential in high‐energy propellants, with nitrogen content affecting its pyrolysis rate and thermal stability. This study creates all‐atom models of NC with varying nitrogen levels to explore pyrolysis mechanisms and validate them against experimental thermal response data. Results show that RO − NO2 bond cleavage initiates NC decomposition. Lower nitration levels convert nitrogen

Foaming prediction is critical for selecting materials and designing processes in industries such as bioprocessing and gas processing. Existing models lack the generality needed for a wide range of materials and overlook the foaming behavior in pure liquids. This work presents a novel method for predicting foaming in pure liquids based on their density, surface tension, and viscosity, using Reynolds

Non‐modified Pd/PDA/Ni foam, hydrophobic modified F9‐Pd/PDA/Ni foam, and F17‐Pd/PDA/Ni foam catalysts are successfully prepared and used for NB hydrogenation in micropacked bed reactors (μPBRs). The catalytic performance increases with the addition of water in the water–methanol mixed solvent. In the mixed solvent with 50 v/v% water, F17‐Pd/PDA/Ni foam can almost completely convert nitrobenzene (NB)

Classical group contribution method, as one of the main methods for estimating thermodynamic properties, is developed with the number of groups, ignoring the influence of group characters. In this work, the spatial group contribution (SGC) method combining Euclidean distance and quantum properties is proposed, which uses the spatial group factor (SGF) and the spatial position factor (SPF) to reflect

A reinforcement learning (RL) approach is developed in this work for nonlinear systems under stochastic uncertainty. A stochastic control Lyapunov function (SCLF) candidate is first constructed using neural networks (NNs) as an approximator to the value function, and then a control policy designed using this SCLF is developed to ensure the stability in probability of the stochastic nonlinear system

The offshore wind‐integrated hydrogen production system is a novel approach to producing green energy carriers and chemicals. Even with the significant environmental benefits of this approach, there are major questions and concerns regarding its safety. Understanding better how operational parameters can promote safer operations is necessary. This paper overcomes key aspects of this gap by developing

To investigate the interactions among nanoscale effects, viscoelasticity, and diffusion in polymer nanocomposite membranes, we have developed a non‐Fickian mesoscopic model that describes the dynamics of penetrant concentration and the polymer conformation tensor. The model consists of nonlinear governing equations, supplemented by an expression for internal stresses. Key dimensionless parameters are

Upgrading biomass‐derived fatty acids through the H2‐free and solvent‐free catalytic deoxygenation process is both safe and eco‐friendly. Herein, we used modified rice husk‐derived biochar with ultra‐high specific surface area and abundant surface groups as a support to design a homologous bimetallic site catalyst containing Ni single atoms (Ni1) and Ni nanoclusters (Nin), the synergy between which

We integrate reverse reaction pathway screening, process design and simulation, and process assessment to ensure the technical feasibility, economic viability, and environmental sustainability of biorefineries. We propose an efficient production process for 2‐vinylfuran that fully utilizes second‐generation biomass. Economic assessment indicates that this process can produce 2‐vinylfuran at a competitive

We demonstrate that lyotropic liquid crystalline (LC) phases, formed by the molecular interactions between 1‐glyceryl monooleyl ether (GME) and water, offer new pathways for producing crack‐free particulate films from colloidal suspensions. Drying experiments on titanium dioxide‐ethanol‐water‐GME suspension systems revealed a 15‐fold increase in the critical cracking thickness, above which cracks spontaneously

It is highly desired but still challenging to engineer single‐atom catalysts featuring an M–N–C configuration for efficient catalytic hydrogenation. Herein, Ni nanoparticles (Ni NPs) modified Ni–N–C (termed as Ni1+NPs/NSPC) were fabricated to demonstrate the feasibility of enhancing the catalytic hydrogenation performance of M–N–C by introducing metallic NPs sites. NiNPs sites and Ni1 sites displayed

Biomedical applications of colloidal nanocrystals (NC) have focused on nanoscale theranostics, that is, composite nanoparticles (CNP) that function as bioimaging probes while simultaneously delivering therapeutic payloads. Thus, there is a need for controlled CNP manufacturing methods that sufficiently decouple vehicle and cargo properties. Here, we investigate the assembly of poly(ethylene glycol)‐b‐poly(lactic

In this study, an apparent reaction kinetic model is established for high‐gravity intensified Fe‐MnOX/AC‐catalyzed ozonation of phenol in a rotating packed bed (PRB). It is found that this model can accurately predict the removal rate of phenol, with the deviations between experimental and theoretical values being less than 8%. The rate constants of the direct reaction of ozone and the indirect reaction

To accelerate the applied research pace for the continuous synthesis of high value‐added rufinamide aiming at industrial applications, this work proposes a two‐stage adjustable robust optimization framework with mixed‐integer recourse to identify the optimal one from more than 500 possible alternative continuous synthetic routes. The overall rufinamide manufacturing process can be divided into three

Regulating the concentration of low‐coordinated oxygen species on certain exposed crystal facets of oxides still remains a challenge. Herein, we developed a facile facet‐engineering method to construct regulable ratios of (100), (110), and (111) facets on the MgO by modulating the surface curvature. As revealed by in situ CO2 diffused reflectance infrared Fourier transform spectroscopy and kinetic

In this work, an investigation of the transition from fixed to fluidized state of initially homogeneous binary‐solid mixtures due to an upward liquid flux was carried out. Like for analogous gas systems, it was confirmed that the full transition occurs over a range of fluid velocities, from the initial to the final fluidization velocity. Based on fluid dynamic equilibrium considerations, we proposed

High‐efficiency reduction of the microbubble size is important for bubble‐based microflow processes but has hitherto required high‐energy‐consumption methods. This study designed a new T‐junction microchannel with a flexible interaction region exhibiting apparent superiority in producing smaller bubbles with high energy‐utilization efficiency, and for the first time breaks the limitation of the flow

Constructing efficient yeast cell factories involves introducing heterologous biosynthetic pathways and overexpressing key genes. Chromosomal integration of recombinant genes is preferred over episomal plasmids for greater stability during large‐scale industrial cultivation. The expression of complex pathways in engineered microbes necessitates the activation of an increasing number of genes, a process

Direct ammonia solid oxide fuel cells (DA‐SOFCs) have triggered great interest due to their efficient power generation from ammonia directly. However, the compatible match of ammonia decomposition and electrooxidation in the DA‐SOFCs remains greatly challenging due to their endo/exothermic properties. Herein, multi‐sizes tubular DA‐SOFCs were systematically investigated for performance evaluation of

This study investigates the chaotic characteristics and turbulent mixing mechanisms of an elliptical unbaffled stirred tank. Simulations and experiments demonstrate that the mixing performance of the elliptical unbaffled stirred tank outperforms that of a cylindrical one. The elliptical unbaffled stirred tank suppresses the formation of the center‐surface vortex and columnar eddy while inducing numerous

Glycerol hydrogen production by aqueous phase reforming (APR) has been shown to be an efficient method of treating glycerol, which is an abundant by‐product of biodiesel production. This study investigates the APR of glycerol using a Pt/NiAl2O4 catalyst, aiming to develop a sustainable method for hydrogen production from biodiesel byproducts. In comparison with traditional supports, NiAl2O4 provides

Batteries with porous electrodes of negligible ionic and electronic conduction resistance are modeled with reaction‐diffusion equations in multilayered media. The classical separation of variables becomes inapplicable to battery problems because of nonlinearities in reaction rates and constraints of imposed current. A linear operator‐theoretic approach to the diffusive part converts the battery equations

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Although thermally coupled distillation (TCD) exhibits strong energy efficiency, the possibility of utility cost savings remains debatable. TCD designs that do not consider vapor transport can underestimate costs, making section rearrangement crucial to find more operable configurations. This study proposes an algorithm to generate a separation matrix of basic configurations, enumerating their thermodynamically

Thermal conductivity of supercritical carbon dioxide (scCO2) plays a pivotal role in designing various industrial and energy devices. However, there is currently no universally accepted theoretical model to accurately describe its thermal conductivity. In this study, based on the thermal conductivity models for gaseous and liquid matters and kinetic theory, we propose a concise model to predict the

The speciation of titanium is a crucial factor that influences the catalytic activity of TS‐1, an efficient catalyst for selective oxidations. This study investigates how different thermal treatment conditions affect titanium speciation in TS‐1. A variety of characterization techniques were employed to identify changes in the titanium speciation, while propylene hydro‐oxidation served as a probe reaction

Developing an efficient catalyst for converting furan alcohols to cyclopentenones for fine chemical synthesis is crucial but challenging due to the easy overhydrogenation side reactions to tetrahydrofuran alcohols and cyclopentanones. This study demonstrates that cobalt disulfide (CoS2) exhibits an unprecedented yield of 80.1% during rearrangement–hydrodeoxygenation of furan alcohol to cyclopentenone

Structured bubbling with a triangular lattice pattern has been demonstrated previously to form in fluidized beds with oscillated gas injection velocity. Here, we demonstrate using two‐fluid model simulations that dividing the gas distributor into slices and oscillating gas flow with a phase offset between consecutive slices enables structured bubbling to form with a wider range of bubble sizes and

Carbon dioxide hydrogenation to methanol is one of the viable ways for large‐scale consumption of renewable energy. The intermittent and stochastic character of renewable energy leads to frequent changes in the operating conditions of production systems. Conventional design that focuses on the economic performance leads to rigid operating conditions and narrow operating windows of the production systems

In the MIBK‐acetic and acid‐water system, the effects of swirl flow on the flow, concentration distribution, and mass transfer in a single droplet were investigated using high‐speed camera, planar laser‐induced fluorescence (PLIF), and particle image velocimetry (PIV) methods. The results show that swirl flow can cause forced convection in the droplet, accelerate solute diffusion to the phase interface

The solvent is the most important external influence on crystal morphology. Correctly interpreting solvent effects is essential to engineer the desired crystal morphology with specific properties. In this study, we propose a method based on quantum mechanical calculated gas phase interaction + Solvation Model Based on Density (SMD) calculated solvation free energy to predict the solvent‐modified bond

The separation of azeotropes is of great significance for improving product quality, optimizing production processes, and promoting the development of related technologies. This study used quaternary ammonium salt‐based deep eutectic solvents (DESs) to separate azeotropic ethanol and methyl acetate mixtures. COSMO‐RS software was used to facilitate the screening of the extractants. The best extractant

Multimetallic metal–organic framework (MOF) nanoparticles have been regarded as promising electrocatalysts for the oxygen evolution reaction (OER) due to their small size, porous structure, and synergistic active metal site. However, limitations such as stringent preparation conditions, long reaction times, and low yields restrict their further application. Herein, an instantaneous and continuous approach

Microbubble technology is promising for intensifying gas–liquid mass transfer in the bubble column reactor (BCR). The HiGee microbubble generator (HMG), flexibly controlling the microbubble size by adjusting the rotational speed, was developed for the BCR with obvious advantages. However, the hydrodynamics and mass transfer performance of the microbubble swarm generated by HMG in the bubble column

The swift advancement of monovalent anion perm‐selective membranes (MAPMs) presents a promising and sustainable approach for anion separation. However, their progress remains predominantly based on microphase‐separated membranes characterized by wide, swelling ion‐selective channels. In this study, the rigidity and flexibility coupled concept was employed to engineer rigidly confined ion‐selective

Laborious first‐principles calculations and trial‐and‐error experimentation often fail to meet the demands of rational and efficient catalyst development. This paper introduces an approach that integrates costly labeled data with process reaction mechanisms for catalyst formulation in the high‐value conversion of glycerol. We developed an innovative system framework, POCOM, which simultaneously generates

The honeycomb fractal structure is an efficient mass and energy transportation system. In this study, the influences of IL concentration of absorbent and operating conditions on the gas–liquid two‐phase flow characteristics and CO2 absorption performance were visually investigated in a honeycomb fractal microchannel. Five flow patterns were observed: non‐breakup and non‐coalescence, non‐breakup and

Gas–liquid two‐phase flow in alkaline water electrolysis critically influences current density and efficiency, yet quantitative insights remain limited. This work examines gas holdup and bubble size distribution in a custom‐designed 1.5‐m high‐electrolytic cell, mimicking an industrial press‐filter design. Results reveal that gas holdup increases with cell height and current density due to cumulative

Generation and oscillation of cavitation bubbles are key factors to intensify fluid mixing in ultrasonic microreactors (USMRs). This work proposed a strategy of introducing a “pre‐cavitation” stage in a novel USMR (I‐USMR), which facilitates accelerating the cavitation and fluid mixing in the mixing zone. The cavitation phenomenon and mixing characteristics in the I‐USMR were investigated. Two distinct

Microbubbles have great potential in enhancing gas‐to‐liquid mass transfer. However, there is still a lack of systematic research on how the liquid properties affect the hydrodynamics and mass transfer characteristics of a single microbubble. In this work, the diameter, velocity, and mass transfer of a single microbubble in liquids with different properties were analyzed by using high‐speed photograph

Grubbs third‐generation catalyst (G3) in ring‐opening metathesis polymerization (ROMP) shows unique kinetic behaviors and ligand‐addition enabled metathesis activity regulation, while several kinetic features have not been fully revealed. In this work, a thorough kinetic analysis of G3‐catalyzed ROMP, for the first time, is carried out via method‐of‐moments‐based numerical simulation and experiments

Anaerobes thrive in the absence of oxygen and are an untapped reservoir of biotechnological potential. Therefore, bioprospecting efforts focused on anaerobic microbial diversity could rapidly uncover new enzymes, pathways, and chassis organisms to drive biotechnology innovation. Despite their potential utility, anaerobic fermenters are viewed as inefficient from a biochemical perspective because their

Nanofluid droplets have considerable applications in industry. In this study, the coalescence dynamics of nanofluid droplets in an expansion chamber structure microchannel were visually investigated; the shape and liquid bridge evolutions of droplets were studied systematically. Five droplet coalescence flow patterns were observed: non‐contact, double coalescence, cascade coalescence, compact slug

The polymerization of isobutylene is an important chemical reaction process. In order to overcome the shortcomings of existing industrial fixed‐bed reactors in application, a new gas‐liquid‐solid circulating mini‐fluidized bed reactor with an inner diameter of 10 mm is developed. The influences of operating conditions, solvents, and reactant properties on isobutylene conversion, selectivity, and yield

A novel Rh1Co single‐atom alloy (SAA) catalyst, in which Rh species are atomically dispersed on Co nanoparticles that are anchored by N‐doped carbon (N‐C) matrix for hydroformylation of olefins. The Rh1Co SAA/N‐C catalyst exhibits high activity towards the hydroformylation of 1‐hexene, achieving both nearly 100% conversion and selectivity as well as good cycle stability. It also shows extremely wide

Membrane fouling significantly hinders the efficacy of membrane separation engineering in treating oily wastewater. Here, a combined internal and external modification strategy was presented to fabricate a functionalized zwitterionic polyacrylonitrile (PAN) fiber membrane with enhanced antifouling properties for stable emulsion separation. Internally, a zwitterionic polymer betaine methacrylate sulfonate

Lithium‐ion battery technology has established itself as a reliable energy storage mechanism over the past decade. Nevertheless, it faces challenges, including safety concerns, prolonged charging duration, and capacity fade. A significant cause of these issues is the degradation reactions within the battery, which are influenced by conditions such as ambient temperature, charging rate, and voltage

The selective hydrogenation of acetylene to remove trace acetylene in ethylene plays a significant role in the ethylene polymerization industry. Herein, boron nitride (BN) was selected for encapsulating Pd nanoparticles to prepare a catalyst with atomic Pd sites exposed by a simple inorganic precursor‐based strategy. This atomically exposed Pd catalyst favors the desorption of ethylene kinetically

Proton exchange membrane fuel cells (PEMFCs) are regarded as a cornerstone of next‐generation energy conversion technologies due to zero emission and high energy efficiency. However, the high cost and scarcity of conventional Pt‐based electrocatalysts hinder its commercialization. Herein, we successfully developed a platinum and cobalt bimetallic covalent organic polymer (Pt‐CoNC) electrocatalyst with

Topological transformation of layered double hydroxides (LDHs) containing bimetal components is a powerful method for producing bimetal catalysts, but suffers from uncontrollable bimetal structures and catalytically active sites due to the indistinct mechanism. This work demonstrates the manipulation of CuCo structure by simply changing the aspect ratio or Cu/Co distribution (one in layer and the other

Ultrathin and robust composite anion exchange membranes are developed by infiltrating poly(biphenyl piperidinium) solution into PE porous substrate and overcoming the poor wettability of the PE substrate in a pore‐filling procedure. By strengthening the binding between ionomers and the porous substrate via a physical interlocking strategy, symmetric and dense composite membranes were developed. A representative

The recovery of valuable metals from spent lithium‐ion batteries is pivotal for overcoming lithium resource shortages and mitigating environmental pollution. Herein, we propose a novel selective electrodialysis with bipolar membranes (BMSED) process for simultaneous cobalt and lithium recovery from a citric acid‐leaching lithium‐ion battery solution. By taking advantage of the accelerated water dissociation

Sluggish internal mass transfer within granulated adsorbents constrains the efficiency of Li+ extraction from low‐grade salt lakes. In this study, Li+ diffusion behavior simulations using finite element analysis indicated that reducing the granule dimensionality enhanced Li+ transfer in aluminum‐based lithium adsorbents, with ionic strength as the driving force. Hence, low‐dimensional aluminum‐based