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.

Recent advances on the reduction of CO2 to important C2+ oxygenated chemicals and fuels

The chemical utilization of CO_2 is a crucial step for the recycling of carbon resource. In recent years, the study on the conversion of CO_2 into a wide variety of C_(2+) important chemicals and fuels has received considerable attention as an emerging technology. Since CO_2 is thermodynamically stable and kinetically inert, the effective activation of CO_2 molecule for the selective transformation to target products still remains a challenge. The welldesigned CO_2 reduction route and efficient catalyst system has imposed the feasibility of CO_2 conversion into C_(2+) chemicals and fuels. In this paper, we have reviewed the recent advances on chemical conversion of CO_2 into C_(2+) chemicals and fuels with wide practical applications, including important alcohols, acetic acid, dimethyl ether, olefins and gasoline. In particular, the synthetic routes for C\\C coupling and carbon chain growth, multifunctional catalyst design and reaction mechanisms are exclusively emphasized.

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.

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.

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.

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.

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.

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 .

Recent Developments in Hydrodynamic Cavitation Reactors:Cavitation Mechanism,Reactor Design,and Applications

Hydrodynamic cavitation is considered to be a promising technology for process intensification,due to its high energy efficiency,cost-effective operation,ability to induce chemical reactions,and scale-up possibilities.In the past decade,advancements have been made in the fundamental understanding of hydrodynamic cavitation and its main variables,which provide a basis for applications of hydrodynamic cavitation in radical-induced chemical reaction processes.Here,we provide an extensive review of these research efforts,including the fundamentals of hydrodynamic cavitation,the design of cavitation reactors,cavitation-induced reaction enhancement,and relevant industrial applications.Two types of hydrodynamic cavitation reactors—namely,stationary and rotational—are compared.The design parameters of a hydrodynamic cavitation reactor and reactor performance at the laboratory and pilot scales are discussed,and recommendations are made regarding optimal operation and geometric conditions.The commercial cavitation reactors that are currently on the market are reviewed here for the first time.The unique features of hydrodynamic cavitation have been widely applied to various chemical reactions,such as oxidization reactions and wastewater treatment,and to physical processes,such as emulsion generation and component extraction.The roles of radicals and gas bubble implosion are also thoroughly discussed.

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.

Effect of sodium content on the interaction between Ni and support and catalytic performance for syngas methanation over Ni/Zr–Yb–O catalysts

In this paper, Ni/Zr–Yb–O catalysts with different sodium contents are prepared by a co-precipitation method, using aqueous Na2CO3 solution as a precipitant, and the effect of sodium on the catalyst structure and catalytic performance for syngas methanation is extensively investigated using five Ni/Zr–Yb–O catalysts, containing 0, 0.5, 1.5,4.5 and 13.5 wt% Na^+, those are denoted as Cat-1, Cat-2, Cat-3, Cat-4 and Cat-5 respectively. It is found that the interaction between Ni and support determines the catalytic performance of Ni/Zr–Yb–O and the residual sodium content negatively affects the interaction between Ni and support. Cat-1 exhibits an excellent catalytic performance.During a long run time of 380 h, no deactivation is observed and both CO conversion and CH4 selectivity maintain a level above 90%. However, Cat-3 and Cat-5 suffer rapid deactivation under the same reaction condition. The characterization results indicate the strong interaction between Ni and support enables Cat-1 to possess well dispersed Ni species, resistance to sintering and carbon deposition and thus the excellent catalytic performance. However, the presence of sodium ions over Ni/Zr–Yb–O degrades the interaction between Ni and support and the catalytic performance, especially for the stability. The relative weak interaction between Ni and support results in severe sintering of both ZrO2 and Ni under the reaction condition, carbon deposition and the poor catalytic performance.

Effect of manganese and potassium addition on CeO_2-Al_2O_3 catalyst for hydrogenation of benzoic acid to benzaldehyde

A series of Mn/CeO2-Al2O3 and K/CeO2-Al2O3 catalysts for hydrogenation of benzoic acid to benzaldehyde were prepared to in- vestigate the effect of Mn, K addition on CeO2-Al2O3 catalyst. X-ray diffraction (XRD) and H2-temperature-programmed reduction (H2-TPR) results suggested that the interaction between CeO2 and MnOx enhanced the reducibility of catalysts and therefore benzoic acid conversion. The addition of K increased the number of basic number on the catalyst which leads to a high selectivity to benzaldehyde, but excessive addition imposed negative effects on the catalyst performance. A Mn-K/CeO2-Al2O3 catalyst was developed and investigated in the reaction. The simultaneous addition of Mn and K enhanced not only the catalytic activity but also the capacity to resist the coke formation over catalyst.

Adsorbents for Expanded Bed Adsorption： Preparation and Functionalization

Expanded bed adsorption(EBA),a promising and practical separation technique,has been widely studied in the past two decades.The development of adsorbents for EBA process is a challenging course,with the special design and preparation according to the target molecules and specific expanded bed systems.Many types of supporting matrices for expanded bed adsorbents have been developed,and their preparation methods are being consummated gradually.These matrices are activated and then coupled with ligands to form functionalized adsorbents,including ion-exchange adsorbents,affinity adsorbents,mixed mode adsorbents,hydrophobic charge induction chromatography adsorbents and others.In this review,the preparation of the matrices for EBA process is summa-rized,and the coupling of ligands to the matrices to prepare functionalized adsorbents is discussed as well.

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.