Transparency:The Missing Link to Boosting AI Transformations in Chemical Engineering

The issue of opacity within data-driven artificial intelligence(AI)algorithms has become an impediment to these algorithms’extensive utilization,especially within sensitive domains concerning health,safety,and high profitability,such as chemical engineering(CE).In order to promote reliable AI utilization in CE,this review discusses the concept of transparency within AI utilizations,which is defined based on both explainable AI(XAI)concepts and key features from within the CE field.This review also highlights the requirements of reliable AI from the aspects of causality(i.e.,the correlations between the predictions and inputs of an AI),explainability(i.e.,the operational rationales of the workflows),and informativeness(i.e.,the mechanistic insights of the investigating systems).Related techniques are evaluated together with state-of-the-art applications to highlight the significance of establishing reliable AI applications in CE.Furthermore,a comprehensive transparency analysis case study is provided as an example to enhance understanding.Overall,this work provides a thorough discussion of this subject matter in a way that—for the first time—is particularly geared toward chemical engineers in order to raise awareness of responsible AI utilization.With this vital missing link,AI is anticipated to serve as a novel and powerful tool that can tremendously aid chemical engineers in solving bottleneck challenges in CE.

Intelligent Intercommunicating Multiscale Engineering: The Engineering of the Future

1.Introduction Despite being widely known and investigated as a computer science discipline,artificial intelligence(AI)has attracted incomparable interest from researchers in diversified areas[1].In 1950,Alan Turing raised the classic question that has inspired numerous researchers to date:“Can machines think?”[2].The ultimate benchmark of AI was set by Turing’s revised“imitation game.”

Flow Regimes in Bubble Columns with and without Internals: A Review

Hydrodynamics characterization in terms offlow regime behavior is a crucial task to enhance the design of bubble column reactors and scaling up related methodologies.This review presents recent studies on the typicalflow regimes established in bubble columns.Some effort is also provided to introduce relevant definitions pertaining to thisfield,namely,that of“void fraction”and related(local,chordal,cross-sectional and volumetric)variants.Experimental studies involving different parameters that affect design and operating conditions are also discussed in detail.In the second part of the review,the attention is shifted to cases with internals of various types(perfo-rated plates,baffles,vibrating helical springs,mixers,and heat exchanger tubes)immersed in the bubble columns.It is shown that the presence of these elements has a limited influence on the global column hydrodynamics.However,they can make the homogeneousflow regime more stable in terms of transition gas velocity and transi-tion holdup value.The last section is used to highlight gaps which have not beenfilled yet and future directions of investigation.

Pressure drop of structured packing in pilot column and comparison to common correlations

Packed columns are widely used in the chemical industry such as absorption,stripping,distillation,and extraction in the production of e.g.organic chemicals,and pharmaceuticals.Pressure loss and pressure drop correlations are of special interest when it comes to the hydrodynamic properties of a column.The pressure loss across the column is of interest in the design phase when the size of the blower to drive the gas stream through the column has to be decided.The loading point and flooding point are also influenced by the pressure loss and the area of operation is determined from these points.This work examines four different correlations on pressure drop.The correlations are(i)Ergun’s equation(1952),(ii)an improved version of Ergun’s equation by Stichlmair,Bravo,and Fair(1989),(iii)an equation developed by Billet and Schultes(1999),and(iv)an equation by Rocha,Bravo,and Fair(1993).The complexity of the correlations is increasing in the mentioned order,Ergun’s equation being the simplest one.This study investigates if the more complicated correlations give better predictions to pressure drop in packed columns.This is determined by comparing the correlations to experimental data for pressure drop in a packed column with 8.2 m of structured packing using water as the liquid and atmospheric air as the gas.Seven experiments were carried out for determining the pressure drop in the column with liquid flows varying from 0 to 500 kg·h^(-1).At constant liquid flow,the gas flow was varied from approximately 10 to 70 kg·h^(-1).The pressure drop across the non-wetted column was best described by the correlation by Rocha et al.while the pressure drop for liquid flows from 100 to 500 kg·h^(-1)was,in general,best described by Stichlmair’s equation.For an irrigated column,the highest deviation was a predicted pressure drop 69.6%lower than measured.The best prediction was 0.1%higher than the measured.This study shows,surprisingly,that for a system of water and atmospheric air,complicated correlations on pressure drop determination do not provide better estimates than simple equations.

A Comprehensive Review of the Influence of Heat Exchange Tubes on Hydrodynamic,Heat,and Mass Transfer in Bubble and Slurry Bubble

Bubble and slurry bubble column reactors(BCRs/SBCRs)are used for various chemical,biochemical,and petro-chemical applications.They have several operational and maintenance advantages,including excellent heat and mass transfer rates,simplicity,and low operating and maintenance cost.Typically,a catalyst is present in addition to biochemical processes where microorganisms are used to produce industrially valuable bio-products.Since most applications involve complicated gas-liquid,gas-liquid-solid,and exothermic processes,the BCR/SBCR must be equipped with heat-exchanging tubes to dissipate heat and control the reactor’s overall performance.In this review,past and very recent experimental and numerical investigations on such systems are critically dis-cussed.Furthermore,gaps to befilled and critical aspects still requiring investigation are identified.

Revealing the correlation between structure evolution and electrochemical performance of high-voltage lithium cobalt oxide

Lithium cobalt oxide(LCO)is the dominating cathode materials for lithium-ion batteries(LIBs)deployed in consumer electronic devices for its superior volumetric energy density and electrochemical performances.The constantly increasing demands of higher energy density urge to develop high-voltage LCO via a variety of strategies.However,the corresponding modification mechanism,especially the influence of the long-and short-range structural transitions at high-voltage on electrochemical performance,is still not well understood and needs further exploration.Based on ss-NMR,in-situ X-ray diffraction,and electrochemical performance results,it is revealed that the H3 to H1-3 phase transition dictates the structural reversibility and stability of LCO,thereby determining the electrochemical performance.The introduction of La and Al ions could postpone the appearance of H1-3 phase and induce various types of local environments to alleviate the volume variation at the atomic level,leading to better reversibility of the H1-3 phase and smaller lattice strain,and significantly improved cycle performance.Such a comprehensive long-range,local,and electronic structure characterization enables an in-depth understanding of the structural evolution of LCO,providing a guiding principle for developing high-voltage LCO for high energy density LIBs.

Sustainable ammonia synthesis:An in-depth review of non-thermal plasma technologies

Ammonia serves both as a widely used fertilizer and environmentally friendly energy source due to its high energy density,rich hydrogen content,and emissions-free combustion.Additionally,it offers convenient transportation and storage as a hydrogen carrier.The dominant method used for large-scale ammonia production is the Haber-Bosch process,which requires high temperatures and pressures and is energy-intensive.However,non-thermal plasma offers an eco-friendly alternative for ammonia synthesis,gaining significant attention.It enables ammonia production at lower temperatures and pressures using plasma technology.This review provides insights into the catalyst and reactor developments,which are pivotal for promoting ammonia efficiency and addressing existing challenges.At first,the reaction kinetics and mechanisms are introduced to gain a comprehensive understanding of the reaction pathways involved in plasma-assisted ammonia synthesis.Thereafter,the enhancement of ammonia synthesis efficiency is discussed by developing and optimizing plasma reactors and effective catalysts.The effect of other feeding sources,such as water and methane,instead of hydrogen is also presented.Finally,the challenges and possible solutions are outlined to facilitate energy-saving and enhance ammonia efficiency in the future.

Aggregation-regulated bioreduction process of graphene oxide by Shewanella bacteria

The bioreduction of graphene oxide(GO)using environmentally functional bacteria such as Shewanella represents a green approach to produce reduced graphene oxide(rGO).This process differs from the chemical reduction that involves instantaneous molecular reactions.In bioreduction,the contact of bacterial cells and GO is considered the rate-limiting step.To reveal how the bacteria-GO integration regulates rGO production,the comparative experiments of GO and three Shewanella strains were carried out.Fourier-transform infrared spectroscopy,X-ray photoelectron spectroscopy,Raman spectroscopy,and atomic force microscopy were used to characterize the reduction degree and the aggregation degree.The results showed that a spontaneous aggregation of GO and Shewanella into the condensed entity occurred within 36 h.A positive linear correlation was established,linking three indexes of the aggregation potential,the bacterial reduction ability,and the reduction degree(ID/IG)comprehensively.

A paradigm-based evolution of chemical engineering

A short presentation of chemical engineering evolution,as guided by its paradigms,is exposed.The first paradigm–unit operations–has emerged as a necessity of systematization due to the explosion of chemical industrial applications at the end of 19th century.The birth in the late 1950s of the second paradigm–transport phenomena–was the consequence of the need for a deep,scienti fic knowledge of the phenomena that explain what happens inside of unit operations.In the second part of 20th century,the importance of chemical product properties and qualities has become essentially in the market fights.Accordingly,it was required with additional and even new fundamental approaches,and product engineering was recognized as the third paradigm.Nowadays chemical industry,as a huge materials and energy consumer,and with a strong ecological impact,couldn't remain outside of sustainability requirements.The basics of the fourth paradigm–sustainable chemical engineering–are now formulated.

Heavy metal availability and impact on activity of soil microorganisms along a Cu/Zn contamination gradient

All the regulations that define a maximum concentration of metals in the receiving soil are based on total soil metal concentration. However, the potential toxicity of a heavy metal in the soil depends on its speciation and availability. We studied the effects of heavy metal speciation and availability on soil microorganism activities along a Cu/Zn contamination gradient. Microbial biomass and enzyme activity of soil contaminated with both Cu and Zn were investigated. The results showed that microbial biomass was negatively affected by the elevated metal levels. The microbial biomass-C （Cmic）/organic C （Corg） ratio was closely correlated to heavy metal stress. There were negative correlations between soil microbial biomass, phosphatase activity and NH4NO3 extractable heavy metals. The soil microorganism activity could be predicted using empirical models with the availability of Cu and Zn. We observed that 72% of the variation in phosphatase activity could be explained by the NH4NO3-extractable and total heavy metal concentration. By considering different monitoring approaches and different viewpoints, this set of methods applied in this study seemed sensitive to site differences and contributed to a better understanding of the effects of heavy metals on the size and activity of microorganisms in soils. The data presented demonstrate the relationship between heavy metals availability and heavy metal toxicity to soil microorganism along a contamination gradient.

Purification and Characterization of Glutamate Decarboxylase of Lactobacillus brevis CGMCC 1306 Isolated from Fresh Milk

A Lactobacillus brevis CGMCC 1306 isolated from fresh milk without pasteurization was found to have higher glutamate decarboxylase （GAD） activity. An effective isolation and purification procedure of GAD from a cell-free extract of Lactobacillus brevis was developed, and the procedure included four steps： 30%-90% saturation （NH4）2SO4 fractional precipitation, Q sepharose FF anion-exchange chromatography, sephacryl S-200 gel filtration, and resource Q anion-exchange chromatography. Using this protocol, the purified GAD was demonstrated to possess electrophoretic homogeneity via SDS-PAGE. The purification fold and activity recovery of GAD were 43.78 and 16.95%, respectively. The molecular weight of the purified GAD was estimated to be approximately 62 kDa via SDS-PAGE. The optimum pH and temperature of the purified GAD were 4.4 and 37℃, respectively. The purified GAD had a half-life of 50rain at 45℃ and the Km value of the enzyme from Lineweaver-Burk plot was found to be 8.22.5＇-pyridoxal phosphate （PLP） had little effect on the regulation of its activity.

Synthesis and Characterization of Waterborne Epoxy Curing Agent Modified by Silane

A novel waterborne epoxy curing agent was prepared using 3-glycidoxypropyl trimethoxysilane （GPTMS） as a termination agent of adduct, which was synthesized by triethylene tetramine （TETA） and liquid epoxy resin （E-51）. The effects of the reaction temperature and time on the synthesis process were investigated experimentally. The particle size and the distribution of water dispersion of the curing agent were measured by dynamic light scattering（DLS）. The structure of the products was characterized by Fourier transform infrared spec-trometer （FTIR） and ^1H-nuclear magnetic resonance （^1H NMR）. The properties of the synthesized curing agent and the epoxy resin film cured by it were also measured. The results showed that the appropriate temperature for the synthesis of adduct was at 65-75℃ and the reaction time was 4-5h, and that the suitable reaction temperature of curing agent synthesis was 75-85℃ and the reaction time was 3-4h. When the mass ratios of GPTMS and acetic acid were 3%-5% and 5%-10% respectively, the hardness, water resistance and adhesion of the cured film were improved significantly.

Rapid Preparation Process of Silver Nanoparticles by Bioreduction and Their Characterizations

Bioreduction as a novel nanoparticle synthesizing technology attracts increasing attention. Dried cells of the bacterium Aeromonas sp. SH10 rapidly reduced [Ag（NH3）2]^＋ to Ago in the solution into which some amount of OH^- was introduced. The surface plasmon resonance centered at 425 nm on the UV-vis spectra and five broad Bragg reflections on the XRD pattern showed that stable silver nanoparticles were formed during the bioreduction process. TEM and SEM observations suggested that the silver nanoparticles were uniform in size and well dispersed on the cells and in the solution. Therefore, silver nanoparticles could be prepared rapidly by this bioreduction technology.

Measurement and Influence Factors of the Flowability of Microcapsules with High-content β-Carotene

The flowability of five kinds of microencapsulation powders,with differentβ-carotene contents and by two alternative particle-forming technologies i.e.spray-drying and starch-catching beadlet technology,was meas- ured.The actual flow properties of the five powders were compared based on bin-flow test,and three flow indexes (Hausner ratio,repose angle and flow index)were measured.It was found that the repose angle is the most suitable index to reflect the flowability of these powders for the particle properties would not be altered due to compaction or tapping during the measuring process.Particle size and particle size distribution play most important roles in the flowability of these granular materials,which was also influenced by other factors like shape,surface texture,sur- face roughness,etc.Microcapsules with wall material of gelatin and a layer of modified starch absorbed on the sur- face showed excellent flowabilities and good mechanical properties,and they are favorable for tabletting to supply β-carotene.

Simultaneous preparation of TiO2 and ammonium alum,and microporous SiO2 during the mineral carbonation of titanium-bearing blast furnace slag

In this study,a route for simultaneous mineralization of CO2 and production of titanium dioxide and ammonium alum,and microporous silicon dioxide from titanium-bearing blast furnace slag(TBBF slag)was proposed,which is comprised of(NH4)2 S04 roasting,acid leaching,ammonium alum crystallization,silicic acid flocculation and Ti hydrolysis.The effects of relevant process parameters were systematically investigated.The re sults showed that under the optimal roasting and leaching conditions about 85%of titanium and 84.6%of aluminum could be extracted while only 30%of silicon entered the leachate.84%of Al^3+was crystallized from the leachate in the form of ammonium aluminum sulfate dodecahydrate with a purity up to 99.5 wt%.About 85%of the soluble silicic acid was flocculated with the aid of secondary alcohol polyoxyethylene ether 9(AEO-9)to yield a microporous SiO2 material(97.4 wt%)from the crystallized mother liquor.The Al-and Si-depleted solution was then hydrolyzed to generate a titanium dioxide(99.1 wt%)with uniform particle size distribution.It was figured out that approximately 146 kg TiO2 could be produced from 1000 kg of TBBF slag.Therefore,the improved process is a promising method for industrial application.

Synthesis and Curing Properties of a Novel Novolac Curing Agent Containing Naphthyl and Dicyclopentadiene Moieties

A novel novolac curing agent containing both naphthalene and dicyclopentadiene (DCPD) moieties was prepared to produce a highly heat-resistant cured polymer network. The chemical structure was characterized using Fourier transform infrared spectroscopy, nuclear magnetic resonance, mass spectrometry, and gel permeation chro-matography analyses. The thermal properties of the resulting polymer from diglycidyl ether of bisphenol A epoxy resin cured with the novel curing agent were evaluated using dynamic mechanical thermal analysis and thermogra-vimetric analysis. Compared with the conventional curing agent, the resulting polymer cured with naphtha-lene/DCPD navolac shows considerable improvement in heat resistant properties such as higher glass transition temperature (Tg) and thermal stability. The result also shows better moisture resistance because of the hydrophobic nature of naphthalene/DCPD structure.

Purification and Characterization of a Versatile Peroxidase from Edible Mushroom Pleurotus eryngii

A versatile peroxidase (VP-Peco60-7 ) was generated and purified from the liquid culture of Pleurotus eryngii. The purification procedure included ammonium sulfate precipitation, ion exchange chromatography, and gel chromatography. The molecular weight and isoelectric point (pI) of VP-Peco60-7 were determined to be approxi-mately 40 kDa and 4.1, respectively. By N-terminal sequence determination and peptide mapping analysis, VP-Peco60-7 was found to be similar to the versatile peroxidase isoenzyme VPL1, which was previously isolated from liquid cultures of the same species. However, the molecular weight and pI of VP-Peco60-7 were different from those of versatile peroxidases of liquid cultures, implying that the VP-Peco60-7 in this study is of a novel type. With 2,2′-azino-bis-(3-ethylbenzothiazoline-6-sulphonic acid) (ABTS) as a substrate, the maximal enzyme activity was obtained at 50 °C and pH 3.0. The catalysis of ABTS by VP-Peco60-7 was expressed by the Michaelis-Menten equa-tion. At 50 °C and pH 3.0, the maximum velocity (V max ) was 188.68 U·mg-1 and the michaelis constant (K m ) was 203.09 μmol·L-1 .

Component analysis and risk assessment of biogas slurry from biogas plants

Massive amounts of biogas slurry are produced due to the development of biogas plants.The pollution features and the risk of biogas slurry were fully evaluated in this work.Thirty-one biogas slurry samples were collected from sixteen different cities and five different raw materials biogas plants(e.g.cattle manure,swine manure,straw-manure mixture,kitchen waste and chicken manure).The chemical oxygen demand(COD),ammonia nitrogen(NH_(4)^(+)-N),anions(e.g.Cl^(-1),SO_(4)^(2-),NO_(3)^(-)and PO_(4)^(3-)),antibiotics(e.g.sulphonamides,quinolones,β2-receptor agonists,macrolides,tetracyclines and crystal violet)and heavy metals(e.g.Cu,Cd,As,Cr,Hg,Zn and Pb)contents from these biogas slurry samples were systematically investigated.On this basis,risk assessment of biogas slurry was also performed.The concentrations of COD,NH_(4)^(+)-N and PO_(4)^(3-) in biogas slurry samples with chicken manure as raw material were significantly higher than those of other raw materials.Therefore,the biogas slurry from chicken manure raw material demonstrated the most serious eutrophication threat.The antibiotic contents in biogas slurry samples from swine manure were the highest among five raw materials,mostly sulphonamides,quinolones and tetracyclines.Biogas slurry revealed particularly serious arsenic contamination and moderate potential ecological risk.The quadratic polynomial stepwise regression model can quantitatively describe the correlation among NH_(4)^(+)-N,PO_(4)^(3+) and heavy metals concentration of biogas slurry.This work demonstrated a universal potential threat from biogas slurry that can provide supporting data and theoretical basis for harmless treatment and reuse of biogas slurry.

Physical and Hydrodynamic Properties of Spherical Cellulose-Titanium Dioxide Composite Matrix for Expanded Bed Adsorption

Expanded bed adsorption (EBA) has been widely used in industrial downstream bioprocessing. Solid matrix is the principal pillar supporting the successful application of EBA. A novel spherical cellulose-titanium dioxide composite matrix was prepared through the method of water-in-oil suspension thermal regeneration. Its typical physical properties were wet density 1.18g.cm-3, diameters in the range of 100-300um, porosity 85.5%, and water content 72.3%. Expansion characteristics and liquid mixing performance of the matrix in expanded bed were investigated using water and 10% (by mass) glycerol solution as mobile phases. The results indicate that the custom-assembled matrix has a stable flow hydrodynamics and exhibits the same degree of liquid-phase mixing or column efficiency as the commercially available Streamline adsorbent.

A Temperature-sensitive Hydrogel Refolding System: Preparation of Poly(N-isopropyl acrylamide) and Its Application in Lysozyme Refolding

Temperature-sensitive hydrogel—poly(N-isopropyl acrylamide) (PNIPA) was prepared and applied to protein refolding. PNIPA gel disks and gel particles were synthesized by the solution polymerization and inverse suspension polymerization respectively. The swelling kinetics of the gels was also studied. With these prepared PNIPA gels, the model protein lysozyme was renatured. Within 24h, PNIPA gel disks improved the yield of lysozyme activity by 49.3% from 3375.2U·mg^-1 to 5038.8U·mg^-1. With the addition of faster response PNIPA gel beads, the total lysozyme activity recovery was about 68.98% in 3h, as compared with 42.03% by simple batch dilution. The novel refolding system with PNIPA enables efficient refolding especially at high protein concentrations. Discussion about the mechanism revealed that when PNIPA gels were added into the refolding buffer, the hydrophobic interactions between denatured proteins and polymer gels could prevent the aggregation of refolding intermediates, thus enhanced the protein renaturation.