Recent progress in the machine learning-assisted rational design of alloys

Alloys designed with the traditional trial and error method have encountered several problems,such as long trial cycles and high costs.The rapid development of big data and artificial intelligence provides a new path for the efficient development of metallic materials,that is,machine learning-assisted design.In this paper,the basic strategy for the machine learning-assisted rational design of alloys was introduced.Research progress in the property-oriented reversal design of alloy composition,the screening design of alloy composition based on models established using element physical and chemical features or microstructure factors,and the optimal design of alloy composition and process parameters based on iterative feedback optimization was reviewed.Results showed the great advantages of machine learning,including high efficiency and low cost.Future development trends for the machine learning-assisted rational design of alloys were also discussed.Interpretable modeling,integrated modeling,high-throughput combination,multi-objective optimization,and innovative platform building were suggested as fields of great interest.

Efficient Activity Enhancement of a Lipase from Sporisorium reilianum for the Synthesis of a Moxifloxacin Chiral Intermediate via Rational Design

Lipase-catalyzed stereoselective resolution of cis-(±)-dimethyl 1-acetylpiperidine-2,3-dicarboxylate(cis-(±)-1)is an attractive route for the synthesis of(S,S)-2,8-diazobicyclo[4.3.0]nonane,an important chiral intermediate of the fluoroquinolone antibiotic,moxifloxacin.In our previous study,a lipase from Sporisorium reilianum(SRL)was identified to possess excellent thermostability and pH stability.However,the low enzymatic activity of the SRL is a challenge that must be addressed.A rational design was initially employed for SRL tailoring according to the engineered Candida antarctica lipase B(CALB),resulting in a beneficial variant called SRL-I194N/V195L.Subsequently,two key amino acid residues in loop 6,L145 and L154,which might modulate the lid conformation between open and closed,were identified.A tetra-site variant,SRL-I194N/V195L/L145V/L154G(V13),with a significantly enhanced activity of 87.8 U∙mg^(−1) was obtained;this value was 2195-fold higher than that of wild-type SRL.Variant V13 was used to prepare optically pure(2S,3R)-dimethyl 1-acetylpiperidine-2,3-dicarboxylate((2S,3R)-1),resolving 1 mol∙L^(−1) cis-(±)-1 with a conversion of 49.9%in 2 h and absolute stereoselectivity(E>200).Excellent stability with a half-life of 92.5 h was also observed at 50℃.Overall,the study findings reveal a lipase with high activity toward cis-(±)-1 at an industrial level and may offer a general strategy for enhancing the enzyme activity of other lipases and other classes of enzymes with a lid moiety.

Rational design of metal selenides nanomaterials for alkali metal ion(Li^(+)/Na^(+)/K^(+))batteries:current status and perspectives

Recently,metal selenides have obtained widespread attention as electrode materials for alkali(Li^(+)/Na^(+)/K^(+))batteries due to their promising theoretical capacity and mechanism.Nevertheless,metal selenides,similar to metal oxides and sulfides,also suffer from severe volume explosion during repeated charge/discharge processes,which results in the structure collapse and the following pulverization of electrode materials.Hence,it leads to poor cycle stability and influencing their further application.In order to solve these issues,some special strategies,including elemental doping,coupling with carbon materials,synthesis of the bimetal selenides with heterostructure,etc.,have been gradually applied to design novel electrode materials with outstanding electrochemical performance.Herein,the recent research progress on metal selenides as anodes for alkali ion batteries is summarized,including the regulation of crystal structure,synthesis strategies,modification methods,and electrochemical mechanisms and kinetics.Besides,the challenges of metal selenides and the perspective for future electrode material design are proposed.It is hoped to pave a way for the development of metal selenide electrode materials for the potential applications for alkali metal ion(Li^(+)/Na^(+)/K^(+))batteries.

A review on the rational design and fabrication of nanosized highentropy materials

High-entropy materials are mainly composed of high-entropy alloys(HEAs)and their derivates.Among them,HEAs account for a big part.As a new kind of alloy,they are now arousing great interests because of their high mechanical strength,extraordinary fracture toughness,corrosion resistance compared with traditional alloys.These characteristics allow the use of HEAs in various fields,including mechanical manufacturing,heat-resistant,radiation-resistant,corrosion-resistant,wear-resistant coatings,energy storage,heterocatalysis,etc.In order to promote the extensive application of HEAs,it is of significance to realize their rational design and preparation.In this paper,a systematic review focusing on the rational design and fabrication of nanosized HEAs is given.The design principles of how to match different elements in HEAs and the premise for the formation of single-phase solid solution HEAs are first illustrated.Computation methods for the prediction of formation conditions and properties of HEAs are also in discussion.Then,a detailed description and comparison of the synthesis methods of HEAs and their derivate,as well as their growing mechanism under various synthetic environments is provided.The commonly used characterization methods for the detection of HEAs,along with the typical cases of the application of HEAs in industrial materials,energy storage materials and catalytic materials are also included.Finally,the challenges and perspectives in the design and synthesis of HEAs would be proposed.We hope this review will give guidance for the future development of HEAs materials.

Rational design of geranylgeranyl diphosphate synthase enhances carotenoid production and improves photosynthetic efficiency in Nicotiana tabacum

Restricted genetic diversity can supply only a limited number of elite genes for modern plant cultivation and transgenesis.In this study,we demonstrate that rational design enables the engineering of geranyl-geranyl diphosphate synthase(NtGGPPS),an enzyme of the methylerythritol phosphate pathway(MEP)in the model plant Nicotiana tabacum.As the crucial bottleneck in carotenoid biosynthesis,NtGGPPS1 interacts with phytoene synthase(NtPSY1)to channel GGPP into the production of carotenoids.Loss of this enzyme in the ntggpps1 mutant leads to decreased carotenoid accumulation.With the aim of enhanc-ing NtGGPPS1 activity,we undertook structure-guided rational redesign of its substrate binding pocket in combination with sequence alignment.The activity of the designed NtGGPPS1(a pentuple mutant of five sites V154A/I161L/F218Y/I209S/V233E,d-NtGGPPS1)was measured by a high-throughput colorimetric assay.d-NtGGPPS1 exhibited significantly higher conversion of IPP and each co-substrate(DMAPP~1995.5-fold,GPP~25.9-fold,and FPP~16.7-fold)for GGPP synthesis compared with wild-type NtGGPPS1.Importantly,the transient and stable expression of d-NtGGPPS1 in the ntggpps1 mutant increased carotenoid levels in leaves,improved photosynthetic efficiency,and increased biomass relative to NtGGPPS1.These findings provide a firm basis for the engineering of GGPPS and will facilitate the development of quality and yield traits.Our results open the door for the structure-guided rational design of elite genes in higher plants。

The rational design of multiple molecular module-based assemblies for simultaneously improving rice yield and grain quality

Rice is one of the most important staple food for over half of the world＇s population,and a substantial increase in productivity and quality of rice grain will be required to feed a growing human population.Grain size and shape are the two important components contributing to grain yield and quality,because they impact both yield potential and end-use quality.

Rational designed isostructural MOF for the charge-discharge behavior study of super capacitors

In recent years,the rapid charge-discharge property of super capacitors based on metal-organic frameworks(MOFs)has seen excellent applications in energy storage equipment.However,the purposeful design of high-performance electrodes for MOFderived super capacitors is still an urgent problem that needs to be solved.Herein,we rationally design and prepare three MOFs with the same crystal configuration and controllable functional groups.Through the combination of rigorous experiment and calculation,we have verified the effects of the specific surface area of the electrode material as well as the binding energy between the electrode material and the electrolyte ions on the performance of the super capacitor.This work not only extends the application of MOFs,but also provides a model-material platform for the study of charge–discharge behavior of MOF-based super capacitors,creating a way of thinking for the selection and design of MOF materials for energy storage applications.

Issues and rational design of aqueous electrolyte for Zn-ion batteries

Aqueous Zn-ion batteries(AZIBs)are regarded as a promising alternative to the widely used lithium-ion batteries in large-scale energy storage systems.The researches on the development of novel aqueous electrolyte to improve battery performance have also attracted great interest since the electrolyte is a key com-ponent for Zn2+migration between cathode and anode.Herein,we briefly sum-marized and illuminated the recent development tendency of aqueous electrolyte for AZIBs,then deeply analyzed its existing issues(water decomposition,cathode dissolution,corrosion and passivation,and dendrite growth)and discussed the corresponding optimization strategies(pH regulation,concentrated salt solution,electrolyte composition design,and functional additives).The internal mecha-nisms of these strategies were further revealed and the relationships between issues and solutions were clarified,which could guide the future development of aqueous electrolytes for AZIBs.

Recent advances in the rational design of single-atom catalysts for electrochemical CO_(2) reduction

Electrochemical CO_(2) reduction(CO_(2)R)represents a sustainable way to store intermittent renewable energies and produce carbon-neutral fuels,yet the energy efficiency remains a huge bottleneck owning to its sluggish kinetics and complex reaction pathways.Highly active,selective,and robust electrocatalysts are strongly demanded to accelerate CO_(2) conversion and deploy this technology to practical applications.In this review,we focus on single-atom catalysts(SACs),a unique category of electrocatalysts with atomically dispersed metal active sites,which have shown distinctive performances in CO_(2)R and offer an ideal platform for in-depth mechanistic studies at the atomic level.Despite various SACs with attractive CO_(2)R performances have been reported,the relationship between electronic/geometric structure of SACs and the corresponding electrocatalytic performance still needs to be discussed with caution.Here we take a broad overview on the recent progress in understanding the structure–function correlation of SACs in CO_(2)R,with the purpose of providing deep insights and guiding the future rational design of SACs.First,we provide the fundamental understandings of CO_(2)R on SACs,following different reaction pathways.Then,we describe the progresses in the development of well-defined SACs and the mechanistic studies on the influences from particular structural parameters,such as first-shell and second-sphere coordination,conductive supports and interface with a secondary catalyst.Finally,some perspectives are highlighted on the path towards efficient CO_(2)R on SACs.

Rational design of FeS_(2)microspheres as high-performance catalyst for electrooxidation of hydrazine

Inspired by the relatively recognized performance of transition metal sulfides in the oxidation of hydrazine,the catalytic properties of FeS_(2) and Fe_(3)S_(4) are compared via the density functional theory calculations.Due to the different coordination numbers of iron-sulfur,the free energies of the dehydrogenation steps on FeS_(2) are far less than those on Fe_(3)S_(4),which led to the much better catalytic performance of FeS_(2).Accordingly,FeS_(2) microspheres are rationally proposed as a more efficient electrocatalyst for hydrazine oxidation,which is then prepared by a facile one-step hydrothermal strategy.Such FeS_(2)microspheres show great activity for hydrazine oxidation with an onset oxidation potential of 0.22 V vs.reversible hydrogen electrode,and a peak current density of 16 m A cm^(-2).Meanwhile,stability and high faradaic efficiency(3.5e-/N_(2)H_(4))is obtained for hydrazine oxidation to N_(2).

Rational design of secondary operation for penetrating head injury:A case report

Penetrating head injury is rare,and thus management of such injuries is non-standard.Early diagnosis and intraoperative comprehensive exploration are necessary considering the complexity and severity of the trauma.However,because of the lack of microsurgical techniques in local hospitals,the possible retained foreign bodies and other postoperative complications such as cerebrospinal fluid(CSF)leak usually require a rational design for a secondary operation to deal with.We present a case of a 15-year-old boy who was stabbed with a bamboo stick in his left eye.The chopsticks passed through the orbit roof and penetrated the skull base.In subsequent days,the patient sustained CSF leak and intracranial infection after an unsatisfied primary treatment in the local hospital and had to request a secondary operation in our department.Computed tomography including plain scan,three dimension recon-struction and computed tomographic angiography are used to determine the course and extent of head injury.A frontal craniotomy was performed.Three pieces of stick were found residual and removed with the comminuted orbit bone fragments.A pedicled temporalis muscle fascia graft was applied to repair the frontier skull base and a free temporalis muscle flap to seal the frontal sinus defect.Aggressive broad-spectrum antibiotics of vancomycin and meropenem were administrated for persistent fever after operation.CSF external drainage system continued for 12 days,and was removed 10 days after tem-perature returned to normal.The Glasgow coma scale score was improved to 15 at postoperative day 7 and the patient was discharged at day 22 uneventfully.We believe that appropriate preoperative surgical plan and thorough surgical exploration by microsurgery is essential for attaining a favorable outcome,especially in secondary operation.Good postoperative recovery depends on successfully management before and after operation for possible complications as well.

Modified catalytic performance of Lactobacillus fermentum l-lactate dehydrogenase by rational design

l-Lactate dehydrogenases can reduce alpha-keto carboxylic acids asymmetrically and generally have a broad substrate spectrum.l-Lactate dehydrogenase gene(LF-l-LDH0845)with reducing activity towards 3,4-dihydroxyphenylpyruvate and phenylpyruvate was obtained from Lactobacillus fermentum JN248.To change the substrate specificity of LDH0845 and improve its catalytic activity towards large substrates,site-directed mutation of Tyr221 was performed by analyzing the amino acids in the active center.Kinetic parameters show that the kcat values of Y221F mutant on 3,4-dihydroxyphenylpyruvate,4-methyl-2-oxopentanoate,and glyoxylate are 1.21 s^(−1),1.35 s^(−1),and 0.72 s^(−1),respectively,which are 420%,150%and 130%of the wild-type LDH0845.This study shows that the mutations of Y221 can significantly change the substrate specificity of LDH0845,making it become a potential tool enzyme for the reduction of alpha-keto carboxylic acids with large functional groups.

New Knowledge Network Evaluation Method for Design Rationale Management

Current design rationale （DR） systems have not demonstrated the value of the approach in practice since little attention is put to the evaluation method of DR knowledge. To systematize knowledge management process for future computer-aided DR applications, a prerequisite is to provide the measure for the DR knowledge. In this paper, a new knowledge network evaluation method for DR management is presented. The method characterizes the DR knowledge value from four perspectives, namely, the design rationale structure scale, association knowledge and reasoning ability, degree of design justification support and degree of knowledge representation conciseness. The DR knowledge comprehensive value is also measured by the proposed method. To validate the proposed method, different style of DR knowledge network and the performance of the proposed measure are discussed. The evaluation method has been applied in two realistic design cases and compared with the structural measures. The research proposes the DR knowledge evaluation method which can provide object metric and selection basis for the DR knowledge reuse during the product design process. In addition, the method is proved to be more effective guidance and support for the application and management of DR knowledge.

Exploration in Ways and Rationales of Designing A Desirable Webquest

Web Quest is an advanced tool which could provide the significant scaffolding to support instructors through incorporating learning objects within systematic designs of learning activities. The focus of this article is to explore how a Webquest is designed reasonably and what rationales are implied in such a design through a case study of Webquest design for a group of ESL/EFL learners in Grade 12. The result indicates that a Webquest which is guided by the principles of constructivist problem solving, social interaction and scaffolding learning can be regarded as a desirable Webquest.

Machine learning-based ionic liquids design and process simulation for CO_(2) separation from flue gas

Rational design of ionic liquids(ILs),which is highly dependent on the accuracy of the model used,has always been crucial for CO_(2)separation from flue gas.In this study,a support vector machine(SVM)model which is a machine learning approach is established,so as to improve the prediction accuracy and range of IL melting points.Based on IL melting points data with 600 training data and 168 testing data,the estimated average absolute relative deviations(AARD)and squared correlation coefficients(R^(2))are 3.11%,0.8820 and 5.12%,0.8542 for the training set and testing set of the SVM model,respectively.Then,through the melting points model and other rational design processes including conductor-like screening model for real solvents(COSMO-RS)calculation and physical property constraints,cyano-based ILs are obtained,in which tetracyanoborate[TCB]-is often ruled out due to incorrect estimation of melting points model in the literature.Subsequently,by means of process simulation using Aspen Plus,optimal IL are compared with excellent IL reported in the literature.Finally,1-ethyl-3-methylimidazolium tricyanomethanide[EMIM][TCM]is selected as a most suitable solvent for CO_(2)separation from flue gas,the process of which leads to 12.9%savings on total annualized cost compared to that of 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide[EMIM][Tf_(2)N].

Characteristic roadmap of linker governs the rational design of PROTACs

Proteolysis targeting chimera (PROTAC) technology represents a groundbreaking development in drug discovery, leveraging the ubiquitin‒proteasome system to specifically degrade proteins responsible for the disease. PROTAC is characterized by its unique heterobifunctional structure, which comprises two functional domains connected by a linker. The linker plays a pivotal role in determining PROTAC's biodegradative efficacy. Advanced and rationally designed functional linkers for PROTAC are under development. Nonetheless, the correlation between linker characteristics and PROTAC efficacy remains under-investigated. Consequently, this study will present a multidisciplinary analysis of PROTAC linkers and their impact on efficacy, thereby guiding the rational design of linkers. We will primarily discuss the structural types and characteristics of PROTAC linkers, and the optimization strategies used for their rational design. Furthermore, we will discuss how factors like linker length, group type, flexibility, and linkage site affect the biodegradation efficiency of PROTACs. We believe that this work will contribute towards the advancement of rational linker design in the PROTAC research area.

高职职业提升英语课程设置理据和课程价值

为贯彻落实《高等职业教育专科英语课程标准(2021年版)》,在新课标的理论框架中,对新课标课程结构内容进行梳理和分析,在新课标课程结构这一开放平台上,探究高职英语课程体系职业提升英语课程的理据内涵,进一步明确职业提升英语课程在高职英语课程体系中的地位与价值。通过进一步深入认知职业提升英语,让教师重视职业提升英语课程,以职业提升英语课程建设为抓手,充分发挥高职英语在高等职业教育中的职能。

NEW DESIGN METHOD FOR HYPOID GEARS

A digital model is presented for the purpose of design, manufacture and measurement of hypoid gear, based on the non-uniform rational B-spline surface （NURBS） method. The digital model and the function-oriented active design technique are combined to form a new design method for hypoid gears. The method is well adaptable to CNC bevel gear cutting machines and CNC-controlled gear inspection machines, and can be used to create the initial machine tool cutting location data or program measurement path. The presented example verifies the method is correct.

An Intelligent Manufacturing Platform of Polymers:Polymeric Material Genome Engineering

Polymeric materials with excellent performance are the foundation for developing high-level technology and advanced manufacturing.Polymeric material genome engineering(PMGE)is becoming a vital platform for the intelligent manufacturing of polymeric materials.However,the development of PMGE is still in its infancy,and many issues remain to be addressed.In this perspective,we elaborate on the PMGE concepts,summarize the state-of-the-art research and achievements,and highlight the challenges and prospects in this field.In particular,we focus on property estimation approaches,including property proxy prediction and machine learning prediction of polymer properties.The potential engineering applications of PMGE are discussed,including the fields of advanced composites,polymeric materials for communications,and integrated circuits.

Rationally designed amyloid inhibitors based on amyloid-related structural studies

Amyloid proteins correlate with a series of degenerative diseases. Targeting amyloid aggregation has remained a hot topic in therapeutic studies. Numerous inhibitors have been developed, but very few have been approved for marketing. Meanwhile, the growing knowledge of amyloid structural characteristics provides a basis for the rational design of inhibitors. Here we introduce the high-resolution structural findings of amyloid fibrils in recent years and discuss the reported strategies toward rationally designed inhibitors based on amyloid-related structural studies.