Databases of 2D material-substrate interfaces and 2D charged building blocks

Discovery of materials using“bottom-up”or“top-down”approach is of great interest in materials science.Layered materials consisting of two-dimensional(2D)building blocks provide a good platform to explore new materials in this respect.In van der Waals(vdW)layered materials,these building blocks are charge neutral and can be isolated from their bulk phase(top-down),but usually grow on substrate.In ionic layered materials,they are charged and usually cannot exist independently but can serve as motifs to construct new materials(bottom-up).In this paper,we introduce our recently constructed databases for 2D material-substrate interface(2DMSI),and 2D charged building blocks.For 2DMSI database,we systematically build a workflow to predict appropriate substrates and their geometries at substrates,and construct the 2DMSI database.For the 2D charged building block database,1208 entries from bulk material database are identified.Information of crystal structure,valence state,source,dimension and so on is provided for each entry with a json format.We also show its application in designing and searching for new functional layered materials.The 2DMSI database,building block database,and designed layered materials are available in Science Data Bank at https://doi.org/10.57760/sciencedb.j00113.00188.

Compliant semiconductor scaffolds: building blocks for advanced neural interfaces

Neuroscience,neuroprosthetics and neural regeneration would benefit from more adequate interfacing devices.To understand how neurons communicate,process information and control behavior,researchers need to monitor nerve cell activity with high specifity and high spatio-temporal resolution.Neural prostheses require minimally invasive-implantable devices to re- place lost function, and bypass dysfunctional pathways in the nervous system. Devices built to repair damaged nerves have to support and promote regeneration of host neurons through an injured area. Finally, as neuromodulation is being elevated from last resort to first choice treatment for an increasing number of conditions, implantable devices able to perform targeted regu- lation of neural activity are needed. Recent advances in device miniaturization, materials engineering, and nanotechnology are enabling development of an increasing number of devices that effectively interface with neural circuits. Wireless spinal cord and deep brain stimulators, retinal and cochlear implants, high density electrodes arrays for neural recording have already proven to significantly impact fundamental research in neuro- science, as well as individuals＇ quality of life.

Biobased Vanillic Acid and Ricinoleic Acid: Building Blocks for Fully Renewable Copolyesters

New fully biobased polyether/esters have been synthesized by a one-pot polymerization reaction of ricinoleic acid(RA),vanillic acid(VA)and ethylene carbonate(EC).In particular,EC selectively reacts with the phenolic group of VA to obtain in-situ 4-(2-hydroxyethoxy)-3-methoxybenzoate(EV),suitable for subsequent copolymerization with RA.The procedure was carried out in a single step,without any solvent.Chemical structure and thermal properties of the new materials were studied in order to explore relationships between composition and final performances.The combination of EV,bearing a rigid aromatic structure,with RA,characterized by high flexibility and potential biocidal activity,allows the production of a novel class of fully biobased aliphatic-aromatic polymers presenting tuneable thermal properties and suitable for a range of applications,for example,in active packaging and biomedical fields.

Appropriate schemata and building blocks

Appropriate schemata as a novel concept to characterize building blocks are introduced, and then, the traits of appropriate schemata are presented. The effects of building blocks by search operators are analyzed. Hence, the experiments on RR-8X8 are employed to verify that appropriate schemata construct the building blocks. The validity of appropriate schemata and building blocks from the views of theory and practice is presented.

Building Blocks

Building Blocks Funeka Yazini AprilAfrican governments, not the Americans or the Chinese, have the key responsibility to become the drivers of their own industrial and agricul- tural development. There- fore, it is urgent that African governments prioritize the objectives of the Johannes- burg Summit of the Forum on China-Africa Cooperation （FOCAC） domestically and regionally.

Preparation, Structure and Properties of 3D Supramolecular Architecture, on the Basis of Hydrogen Bonds and π-π Stacking Between 2D Layers, with Windmill Building Blocks

A novel three-dimensional（3D） supramolecular architecture, {[Nd（OH-BDC）（OH-HBDC）（H2O）2]·2HaO）n（1） （OH-H2BDC=5-hydroxyisophthalic acid）, which was formed through hydrogen bonds and π-π stacking between two-dimensional（2D） layers, was hydrothermally synthesized and characterized by single-crystal X-ray diffraction. Windmill building blocks, which consist of two nine-coordinated metal centers and four OH-H2BDC groups are connected through two carboxyl groups, to lead to a one-dimensional infinite inorganic chain（… M--O--C--O--M…） along the [100] direction. An observed intense blue luminescence with an emission band peaked at 390 nm for compound 1 may results from ligand-to-metal charge transfer（LMCT）. Variable-temperature magnetic susceptibility of compound 1 was investigated and the value was deviated from the Curie-Weiss law.

Two Chiral Building Blocks for the Stereocontrolled Synthesis of Anti-and Syn-1,3-Diols

Two chiral building blocks 1 and 2 for anti-and syn-1, 3-diols has been achieved in 8 steps and 7 steps respectively, starting from the readily available and inexpensive D (+)-xylose 3.

Asymmetric syntheses of (8R,8aS)- and (8R,8aR)-8-hydroxy-5-indolizidinones:Two promising oxygenated indolizidine building blocks

Starting from the oxygenated piperidine building block 20,two synthetic approaches to new building blocks (8R,8aS)-and (8R,8aR)-8-hydroxy-5-indolizidinones 19a/19b and 15a/15b have been developed,respectively. The first one is based on the trans-diastereoselective reductive alkylation (dr = 93:7),followed by a four-step procedure; and the second one called for the RCM reaction on the N,O-acetal derived from a vinylation,which was followed by a pyrrole formation,and a stereocontrolled cis-selective (dr = 91:9) catalytic hydrogenation. Reduction of the diastereomer 15a produced (8R,8aR)-8-indolizidinol (18).

Carbon Nanotubes:from Nanoscale Building Blocks to Macrostructures

1 Results Carbon nanotubes (CNTs) have fascinating properties.In order to use these novel one-dimensional structures for applications such as in nano-electronic,nano-mechanical and electrochemical energy storage device and as structural elements in various composites,the structure of nanotubes needs to be tailored and various architectures and macroscale assembles have to be configured using nanotube building blocks.Nanotube macrostructures are macroscopically organized groups of CNTs,which are expecte...

Making Canonical Workflow Building Blocks Interoperable across Workflow Languages

We introduce the concept of Canonical Workflow Building Blocks(CWBB),a methodology of describing and wrapping computational tools,in order for them to be utilised in a reproducible manner from multiple workflow languages and execution platforms.The concept is implemented and demonstrated with the BioExcel Building Blocks library(BioBB),a collection of tool wrappers in the field of computational biomolecular simulation.Interoperability across different workflow languages is showcased through a protein Molecular Dynamics setup transversal workflow,built using this library and run with 5 different Workflow Manager Systems(WfMS).We argue such practice is a necessary requirement for FAIR Computational Workflows and an element of Canonical Workflow Frameworks for Research(CWFR)in order to improve widespread adoption and reuse of computational methods across workflow language barriers.

Building Blocks for Tobacco Control

The tobacco epidemic is a global challenge demanding concerted global and national action. Recognizing that globalization is accelerating the epidemic’s spread and perceiving the limits of national action to contain a public health problem with transnational dimensions, Member States of the World Health Organization negotiated and adopted a unique public health treaty for tobacco control. Today, the WHO FCTC contains the blueprint for coordinated global action to address one of the most significant risks to health.

Advanced optimization of gas turbine aero-engine transient performance using linkage-learning genetic algorithm:PartⅠ,building blocks detection and optimization in runway

This paper proposes a Linkage Learning Genetic Algorithm(LLGA)based on the messy Genetic Algorithm(mGA)to optimize the Min-Max fuel controller performance in Gas Turbine Engine(GTE).For this purpose,a GTE fuel controller Simulink model based on the Min-Max selection strategy is firstly built.Then,the objective function that considers both performance indices(response time and fuel consumption)and penalty items(fluctuation,tracking error,overspeed and acceleration/deceleration)is established to quantify the controller performance.Next,the task to optimize the fuel controller is converted to find the optimization gains combination that could minimize the objective function while satisfying constraints and limitations.In order to reduce the optimization time and to avoid trapping in the local optimums,two kinds of building block detection methods including lower fitness value method and bigger fitness value change method are proposed to determine the most important bits which have more contribution on fitness value of the chromosomes.Then the procedures to apply LLGA in controller gains tuning are specified stepwise and the optimization results in runway condition are depicted subsequently.Finally,the comparison is made between the LLGA and the simple GA in GTE controller optimization to confirm the effectiveness of the proposed approach.The results show that the LLGA method can get better solution than simple GA within the same iterations or optimization time.The extension applications of the LLGA method in other flight conditions and the complete flight mission simulation will be carried out in partⅡ.

Effects of connecting sequences of building blocks on reticular synthesis of covalent organic frameworks

The principle of reticular chemistry has been widely used to guide the design of crystalline porous materials such as metal organic frameworks(MOFs)and covalent organic frameworks(COFs).While in the early strategies only the symmetries of the building blocks were considered for reticular synthesis of COFs,recently a few researches on COFs with hierarchical porosities indicate that connecting sequence of building blocks also plays a crucial role in determining crystalline structures of COFs.However,this important phenomenon has not been systematically investigated yet.In this article,a model system has been established to demonstrate how different connecting sequences of two C_(2v)-symmetric building blocks lead to the formation of four two-dimensional(2D)COFs with distinct framework structures.To verify this concept,target synthesis was conducted to produce three COFs,whose structures were confirmed by powder X-ray diffraction and pore size distribution analysis.

A novel 300 kW arc plasma inverter system based on hierarchical controlled building block structure

To date, the high power arc plasma technology is widely used. A next generation high power arc plasma system based on building block structure is presented. The whole arc plasma inverter system is composed of 12 paralleled units to increase the system output capability. The hierarchical control system is adopted to improve the reliability and flexibility of the high power arc plasma inverter. To ensure the reliable turn on and off of the IGBT module in each building block unit, a special pulse drive circuit is designed by using pulse transformer. The experimental result indicates that the high power arc plasma inverter system can transfer 300 kW arc plasma energy reliably with high efficiency.

(Z)-ETHYL 3-BROMO-4,4,4-TRIFLUORO-2-BUTENOATE AS A NOVEL CF_3-CONTAINING BUILDING BLOCK: Its Preparation and Pd-Catalysed Reaction with Alkynes and Organozinc Reagents

A novel CF_3-containing building block, (Z)-ethyl 3-bromo-4,4,4-trifluoro-2-butenoate, was easily prepared from CF_3CBr_3, the former reacted with alkynes Or organozinc reagents in the presence of Pd complexes to afford useful CF_3-containing intermediates in good yield.

Synthesis and Crystal Structure of a 2D Cu Framework Constructed from Dinuclear Building Units

A novel 2D Cu coordination polymer [Cu4(pca)4(H2O)2(DMSO)2·2DMSO·2H2O]n(2, H2 pca = pyrazole-3-carboxylic acid) has been prepared by dissolving a dinuclear Cu complex Cu2(py)3(pca)2(H2O)·(H2O)(1) in DMSO solution and structurally characterized by X-ray diffraction. The polymer crystallizes in space group P1 with a = 9.538(3), b = 9.714(3), c = 10.765(3) A, α = 86.492(6), β = 84.007(7), γ = 82.592(6)o, Mr = 1079.04, V = 982.4(5) A3, Z = 1, Dc = 1.824 g/cm3, μ = 2.425 mm-1 and F(000) = 548. The final refinement gave R = 0.0785 and w R = 0.1940 for 2787 reflections with I 】 2σ(I). The structure of 2 consists of Cu4(pca)4(H2O)2(DMSO)2·2DMSO·2H2O units, which can be viewed as two dinuclear subunits of Cu2(pca)2(H2O)2 and Cu2(pca)2(DMSO)2 connected to each other alternately, with solvent DMSO and H2 O molecules around. The framework features a grid-like topology, with the walls of the grids composed of Cu4(pca)4 units, and the coordinated solvent molecules trapped in the grids.

STUDIES ON THE SYNTHESIS OF RABDOSIA DITERPENOID Ⅱ,PREPARATION OF A KEY BUILDING BLOCK,α,β-UNSATURATED LACTONE

The main half molecule(4a)of the trichorabdal B(1) was synthesized from pentadienol(6).The key step is the intramolecular Diels-Alder reaction of 8.

Solving Job-Shop Scheduling Problems by Genetic Algorithms Based on Building Block Hypothesis

In this paper, we propose a new genetic algorithm for job-shop scheduling problems （JSP）. The proposed method uses the operation-based representation, based on schema theorem and building block hypothesis, a new crossover is proposed ： By selecting short, low order highly fit schemas to genetic operator, the crossover can exchange meaningful ordering information of parents effectively and can search the global optimization. Simulation results on MT benchmark problem coded by C ＋ ＋ show that our genetic operators are very powerful and suitable to job-shop scheduling problems and our method outperforms the previous GA-based approaches.