Design Rules Research Articles

Surface-Enhanced Infrared Absorption Spectroscopy by Resonant Vibrational Coupling with Plasmonic Metal Oxide Nanocrystals.

Coupling between plasmonic resonances and molecular vibrations in nanocrystals (NCs) offers a promising approach for detecting molecules at low concentrations and discerning their chemical identities. Metallic NC superlattices can enhance vibrational signals under far-field detection by generating a myriad of intensified electric field hot spots between the NCs. Yet, their effectiveness is limited by the fixed electron concentration dictated by the metal composition and inefficient hot spot creation due to the large mode volume. Doped metal oxide NCs, such as tin-doped indium oxide (ITO), could overcome these limitations by enabling broad tunability of resonance frequencies in the mid-infrared range through independent variation of size and doping concentration. This study investigates the potential of close-packed ITO NC monolayers for surface-enhanced infrared absorption by quantifying trends in the coupling between their plasmon modes and various molecular vibrations. We show that maximum vibrational signal intensity occurs in monolayers composed of larger, more highly doped NCs, where the plasmon resonance peak lies at higher frequency than the molecular vibration. Using finite element and mutual polarization methods, we establish that near-field enhancement is stronger on the low-frequency side of the plasmon resonance and for more strongly coupled plasmonic NCs, thus rationalizing the design rules we experimentally uncovered. Our results can guide the development of optimal metal oxide NC-based superstructures for sensing target molecules or modifying their chemical properties through vibrational coupling.

A quasi-harmonic voltage compensation control of current-controlled battery energy storage systems for suppressing mid-frequency oscillations and harmonics

In grid-connected mode, current-controlled battery energy storage systems (BESS) face the issues of harmonic caused by nonlinear loads and interactive instability under weak grids. Firstly, the mechanisms of mid-frequency oscillations (MFO) and mid-frequency harmonics (MFH) are revealed by the impedance network theory and the circuit principle. Because harmonic currents of nonlinear loads tend to interact with the mid-frequency impedance of BESS to produce harmonic voltage drops, the grid is susceptible to MFH. Worse still, the grid-connected system based on BESS tends to exhibit negative damping characteristics in the mid-frequency band as the grid stiffness decreases, which triggers MFO. Aiming at the above problems, this paper proposes a quasi-harmonic voltage compensation control strategy without any harmonic extractor and provides a detailed parameter design rule. The proposed control strategy can effectively suppress MFO by enhancing the damping between BESS and weak grids. Meanwhile, the disturbance resistance of BESS to nonlinear loads is significantly improved because the impedance magnitude of BESS in the mid-frequency band is obviously reduced. Finally, the effectiveness of the proposed strategy is verified by simulation and experiment.

High-Valence Cu Induced by Photoelectric Reconstruction for Dynamically Stable Oxygen Evolution Sites.

Oxygen vacancies are generally considered to play a crucial role in the oxygen evolution reaction (OER). However, the generation of active sites created by oxygen vacancies is inevitably restricted by their condensation and elimination reactions. To overcome this limitation, here, we demonstrate a novel photoelectric reconstruction strategy to incorporate atomically dispersed Cu into ultrathin (about 2-3 molecular) amorphous oxyhydroxide (a-CuM, M = Co, Ni, Fe, or Zn), facilitating deprotonation of the reconstructed oxyhydroxide to generate high-valence Cu. The in situ XAFS results and first-principles calculations reveal that Cu atoms are stabilized at high valence during the OER process due to Jahn-Teller distortion, resulting in para-type double oxygen vacancies as dynamically stable catalytic sites. The optimal a-CuCo catalyst exhibits a record-high mass activity of 3404.7 A g-1 at an overpotential of 300 mV, superior to the benchmarking hydroxide and oxide catalysts. The developed photoelectric reconstruction strategy opens up a new pathway to construct in situ stable oxygen vacancies by high-valence Cu single sites, which extends the design rules for creating dynamically stable active sites.

Rational Design of Color-Pure Blue Organic Emitters by Poly-Heteroaromatic Omni-Delocalization.

Current research on organic light emitters which utilize multiple resonance-induced thermally activated delayed fluorescence (MR-TADF)materials is gaining significant interest because of the materials' ability to efficiently generate color-pure blue emission. However, the underlying reasons for high color purity remain unclear. It is shown here that these emitters share a common electronic basis, which is deduced from resonance structure considerations following Clar's rule, and which is termed as "poly-heteroaromatic omni-delocalization" (PHOD). The simple and clear design rules derived from the PHOD concept allow extending the known chemical space by new structural motifs. Based on PHOD, a set of novel high-efficiency color-pure emitters with brilliant deep-blue hue is specifically designed.

Web crippling design of cold‐formed ultra‐high strength steel lipped channels under ITF loading: A numerical parametric investigation

AbstractIn recent years, there has been a compelling need to adopt cold‐formed ultra‐high‐strength steel (CFUSS) in the construction industry owing to its numerous advantages, such as a higher strength‐to‐weight ratio, flexibility in achieving desired shapes, and adaptability over longer spans. Among the various applications, CFUSS lipped channel sections are commonly used as purlins and joists in steel structural systems. However, these sections are susceptible to different failure modes, particularly web crippling, which presents significant challenges. Currently, the current design rules lack specific guidelines for estimating the web crippling capacity of CFUSS sections. To address this crucial gap, the present study focuses on a comprehensive numerical investigation of the web crippling response of CFUSS lipped channel sections under interior‐two‐flange (ITF) loading conditions. Finite element (FE) models were developed using the ABAQUS package, verified against published test data, and subsequently used in an extensive parametric study. The ultimate web crippling capacity obtained from the parametric study was used to evaluate the accuracy of the current design equations in various design standards. The findings revealed that the existing design equations inadequately predicted the ultimate web crippling capacity of CFUSS lipped channel sections subjected to the ITF loading condition. Consequently, a modified design equation is proposed, utilizing the same approach as the current design standards, and a new direct strength method (DSM) approach is developed and verified through reliability analysis. The proposed modified design equations offer promising solutions to ensure safer and more reliable design practices for CFUSS structures in the construction industry.

An Assessment of the Seismic Performance of EC8-Compliant CBFs Taking into Account the Role of Soil: A Case Study

Based on criticisms raised in the past by researchers about the effectiveness of the design rules reported in the European seismic code for the design of concentrically braced frames, a new design procedure has been proposed and included in the upcoming version of Eurocode 8. The upcoming version of Eurocode 8 is in the enquiry stage. Hence, it is important to evaluate the effectiveness of the design procedure reported in the code using accurate numerical models and seismic inputs. In the present paper, a four-story building with concentrically braced frames in the chevron configuration is designed according to the upcoming version of Eurocode 8. A seismic performance assessment is carried out by the means of multiple-stripe analyses performed on refined numerical models. The seismic input is defined based on one-dimensional local site response analyses. The numerical analyses prove that the use of local site response analysis to properly account for the soil-filtering effects is of paramount importance, and that the design procedure reported in the upcoming version of Eurocode 8 for chevron concentrically braced frames leads to reasonably low probabilities of exceeding the considered limit states.

TracrRNA reprogramming enables direct PAM-independent detection of RNA with diverse DNA-targeting Cas12 nucleases

Many CRISPR-Cas immune systems generate guide (g)RNAs using trans-activating CRISPR RNAs (tracrRNAs). Recent work revealed that Cas9 tracrRNAs could be reprogrammed to convert any RNA-of-interest into a gRNA, linking the RNA’s presence to Cas9-mediated cleavage of double-stranded (ds)DNA. Here, we reprogram tracrRNAs from diverse Cas12 nucleases, linking the presence of an RNA-of-interest to dsDNA cleavage and subsequent collateral single-stranded DNA cleavage—all without the RNA necessarily encoding a protospacer-adjacent motif (PAM). After elucidating nuclease-specific design rules, we demonstrate PAM-independent RNA detection with Cas12b, Cas12e, and Cas12f nucleases. Furthermore, rationally truncating the dsDNA target boosts collateral cleavage activity, while the absence of a gRNA reduces background collateral activity and enhances sensitivity. Finally, we apply this platform to detect 16 S rRNA sequences from five different bacterial pathogens using a universal reprogrammed tracrRNA. These findings extend tracrRNA reprogramming to diverse dsDNA-targeting Cas12 nucleases, expanding the flexibility and versatility of CRISPR-based RNA detection.

Definitive engineering strength and fracture toughness of graphene through on-chip nanomechanics

Fail-safe design of devices requires robust integrity assessment procedures which are still absent for 2D materials, hence affecting transfer to applications. Here, a combined on-chip tension and cracking method, and associated data reduction scheme have been developed to determine the fracture toughness and strength of monolayer-monodomain-freestanding graphene. Myriads of specimens are generated providing statistical data. The crack arrest tests provide a definitive fracture toughness of 4.4 MPam\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\sqrt{{{{{{\\rm{m}}}}}}}$$\\end{document}. Tension on-chip provides Young’s modulus of 950 GPa, fracture strain of 11%, and tensile strength up to 110 GPa, reaching a record of stored elastic energy ~6 GJ m−3 as confirmed by thermodynamics and quantized fracture mechanics. A ~ 1.4 nm crack size is often found responsible for graphene failure, connected to 5-7 pair defects. Micron-sized graphene membranes and smaller can be produced defect-free, and design rules can be based on 110 GPa strength. For larger areas, a fail-safe design should be based on a maximum 57 GPa strength.

Experimental and numerical investigations of high strength steel unlipped channel sections under interior-two-flange loading

This paper presents laboratory tests, numerical simulations and web crippling design of high strength steel unlipped channel sections under interior-two-flange loading. An experimental programme comprising 10 test specimens (with six for grade S690 high strength steel and four for grade S960 high strength steel) was firstly implemented, and test results including failure modes, full load-deformation curves and ultimate loads were reported. Subsequently, finite element models were constructed and validated against the obtained test results, and then used to conduct supplementary parametric studies to widen the examined parameter ranges of high strength steel unlipped channel sections. Considering that relevant codified design rules are absent, the applicability of the design rules of EN 1993–1-3, EN 1993–1-5 and AISI S100 for normal strength steel unlipped channel sections to their high strength steel counterparts was evaluated against the obtained test and numerical results. It is shown that the resistance predictions from the codified design provisions were generally inaccurate and scattered. Hence, a modified AISI S100 design method and a slenderness-based design method were proposed and demonstrated to be accurate, consistent and reliable for the web crippling design of high strength steel unlipped channel sections under interior-two-flange loading.

Metal-Organic Framework Stability in Water and Harsh Environments from Data-Driven Models Trained on the Diverse WS24 Data Set.

Metal-organic frameworks (MOFs) are porous materials with applications in gas separations and catalysis, but a lack of water stability often limits their practical use given the ubiquity of water. Consequently, it is useful to predict whether a MOF is water-stable before investing time and resources into synthesis. Existing heuristics for designing water-stable MOFs lack generality and limit the diversity of explored chemistry due to narrowly defined criteria. Machine learning (ML) models offer the promise to improve the generality of predictions but require data. In an improvement on previous efforts, we enlarge the available training data for MOF water stability prediction by over 400%, adding 911 MOFs with water stability labels assigned through semiautomated manuscript analysis to curate the new data set WS24. The additional data are shown to improve ML model performance (test ROC-AUC > 0.8) over diverse chemistry for the prediction of both water stability and stability in harsher acidic conditions. We illustrate how the expanded data set and models can be used with a previously developed activation stability model in combination with genetic algorithms to quickly screen ∼10,000 MOFs from a space of hundreds of thousands for candidates with multivariate stability (upon activation, in water, and in acid). We uncover metal- and geometry-specific design rules for robust MOFs. The data set and ML models developed in this work, which we disseminate through an easy-to-use web interface, are expected to contribute toward the accelerated discovery of novel, water-stable MOFs for applications such as direct air gas capture and water treatment.

Metal-Organic Framework Stability in Water and Harsh Environments from Data-Driven Models Trained on the Diverse WS24 Data Set.

Metal-organic frameworks (MOFs) are porous materials with applications in gas separations and catalysis, but a lack of water stability often limits their practical use given the ubiquity of water. Consequently, it is useful to predict whether a MOF is water-stable before investing time and resources into synthesis. Existing heuristics for designing water-stable MOFs lack generality and limit the diversity of explored chemistry due to narrowly defined criteria. Machine learning (ML) models offer the promise to improve the generality of predictions but require data. In an improvement on previous efforts, we enlarge the available training data for MOF water stability prediction by over 400%, adding 911 MOFs with water stability labels assigned through semiautomated manuscript analysis to curate the new data set WS24. The additional data are shown to improve ML model performance (test ROC-AUC > 0.8) over diverse chemistry for the prediction of both water stability and stability in harsher acidic conditions. We illustrate how the expanded data set and models can be used with a previously developed activation stability model in combination with genetic algorithms to quickly screen ∼10,000 MOFs from a space of hundreds of thousands for candidates with multivariate stability (upon activation, in water, and in acid). We uncover metal- and geometry-specific design rules for robust MOFs. The data set and ML models developed in this work, which we disseminate through an easy-to-use web interface, are expected to contribute toward the accelerated discovery of novel, water-stable MOFs for applications such as direct air gas capture and water treatment.

High Throughput Variant Libraries and Machine Learning Yield Design Rules for Retron Gene Editors.

The bacterial retron reverse transcriptase system has served as an intracellular factory for single-stranded DNA in many biotechnological applications. In these technologies, a natural retron non-coding RNA (ncRNA) is modified to encode a template for the production of custom DNA sequences by reverse transcription. The efficiency of reverse transcription is a major limiting step for retron technologies, but we lack systematic knowledge of how to improve or maintain reverse transcription efficiency while changing the retron sequence for custom DNA production. Here, we test thousands of different modifications to the retron-Eco1 ncRNA and measure DNA production in pooled variant library experiments, identifying regions of the ncRNA that are tolerant and intolerant to modification. We apply this new information to a specific application: the use of the retron to produce a precise genome editing donor in combination with a CRISPR-Cas9 RNA-guided nuclease (an editron). We use high-throughput libraries in S. cerevisiae to additionally define design rules for editrons. We extend our new knowledge of retron DNA production and editron design rules to human genome editing to achieve the highest efficiency retron-Eco1 editrons to date.

Symmetry-Guided Inverse Design of Self-Assembling Multiscale DNA Origami Tilings.

Recent advances enable the creation of nanoscale building blocks with complex geometries and interaction specificities for self-assembly. This nearly boundless design space necessitates design principles for defining the mutual interactions between multiple particle species to target a user-specified complex structure or pattern. In this article, we develop a symmetry-based method to generate the interaction matrices that specify the assembly of two-dimensional tilings, which we illustrate using equilateral triangles. By exploiting the allowed 2D symmetries, we develop an algorithmic approach by which any periodic 2D tiling can be generated from an arbitrarily large number of subunit species, notably addressing an unmet challenge of engineering 2D crystals with periodicities that can be arbitrarily larger than the subunit size. To demonstrate the utility of our design approach, we encode specific interactions between triangular subunits synthesized by DNA origami and show that we can guide their self-assembly into tilings with a wide variety of symmetries, using up to 12 unique species of triangles. By conjugating specific triangles with gold nanoparticles, we fabricate gold-nanoparticle supracrystals whose lattice parameter spans up to 300 nm. Finally, to generate economical design rules, we compare the design economy of various tilings. In particular, we show that (1) higher symmetries allow assembly of larger unit cells with fewer subunits and (2) linear supracrystals can be designed more economically using linear primitive unit cells. This work provides a simple algorithmic approach to designing periodic assemblies, aiding in the multiscale assembly of supracrystals of nanostructured "meta-atoms" with engineered plasmonic functions.

Anchorage and lap capacity of plain surface and square twisted bars in existing R.C. Structures: A comprehensive approach

AbstractAlthough plain round or square section reinforcement is no longer used in new construction, there are many older structures still in service built with such bars. In recognition of the need for guidance on the assessment of load‐carrying capacity of structures reinforced with such bars, design codes are now introducing or re‐introducing provisions to assess the capacity of laps and anchorages of such reinforcement. The authors have contributed to the introduction of design rules in the fib Model Code 2020. This paper describes the derivation of these provisions. Starting from the form of expression proposed earlier by the authors, the data from which these proposals are derived is specified and modifications in interpretation preparatory to a statistical analysis are outlined. A rigorous multivariate statistical procedure is then employed firstly to determine a mean strength expression for the capacity of anchorages and laps which is then validated against test data. Further statistical analysis is subsequently used to determine a design expression using the approach outlined in EN 1990, taking appropriate account scatter in test data. Finally, some comparisons are presented between the assessment expressions proposed and design provisions that were in place when these types of bars were in common use. Areas where earlier design provisions may be non‐conservative are identified.

Anchorage and lap capacity of plain surface and square twisted bars in existing R.C. Structures: A comprehensive approach

AbstractAlthough plain round or square section reinforcement is no longer used in new construction, there are many older structures still in service built with such bars. In recognition of the need for guidance on the assessment of load‐carrying capacity of structures reinforced with such bars, design codes are now introducing or re‐introducing provisions to assess the capacity of laps and anchorages of such reinforcement. The authors have contributed to the introduction of design rules in the fib Model Code 2020. This paper describes the derivation of these provisions. Starting from the form of expression proposed earlier by the authors, the data from which these proposals are derived is specified and modifications in interpretation preparatory to a statistical analysis are outlined. A rigorous multivariate statistical procedure is then employed firstly to determine a mean strength expression for the capacity of anchorages and laps which is then validated against test data. Further statistical analysis is subsequently used to determine a design expression using the approach outlined in EN 1990, taking appropriate account scatter in test data. Finally, some comparisons are presented between the assessment expressions proposed and design provisions that were in place when these types of bars were in common use. Areas where earlier design provisions may be non‐conservative are identified.

A General Approach to Activate Second-Scale Room Temperature Photoluminescence in Organic Small Molecules.

Organic small molecules that exhibit second-scale phosphorescence at room temperature are of interest for potential applications in sensing, anticounterfeiting, and bioimaging. However, such materials systems are uncommon-requiring millisecond to second-scale triplet lifetimes, efficient intersystem crossing, and slow rates of nonradiative recombination. Here, a simple and scalable approach is demonstrated to activate long-lived phosphorescence in a wide variety of molecules by suspending them in rigid polymer hosts and annealing them above the polymer's glass transition temperature. This process produces submicron aggregates of the chromophore, which suppresses intramolecular motion that leads to nonradiative recombination and minimizes triplet-triplet annihilation that quenches phosphorescence in larger aggregates. In some cases, evidence of excimer-mediated intersystem crossing that enhances triplet generation in aggregated chromophores is found. In short, this approach circumvents the current design rules for long-lived phosphors, which will streamline their discovery and development.

Compressive behaviour and capacities of S690 high strength steel welded π-shaped and cruciform section stub columns

This paper reports experimental and numerical investigations into the cross-sectional behaviour and resistances of S690 high strength steel welded π-shaped and cruciform section stub columns under compression. An experimental investigation was firstly carried out on five S690 high strength steel welded π-shaped sections and five S690 high strength steel welded cruciform sections (covering both non-slender and slender sections) and included material tensile coupon tests, initial local geometric imperfection measurements and twenty stub column tests. The experimental investigation was supplemented by a numerical modelling investigation, where finite element models were firstly developed to simulate test structural responses and subsequently adopted to conduct parametric studies to generate further numerical data. On the basis of the obtained experimental and numerical data, the relevant design rules for high strength steel welded sections under compression, as set out in the European code, American specification and Australian standard, were assessed. The assessment results indicated that (i) the European code and American specification led to overall accurate and consistent cross-section compression resistance predictions for S690 high strength steel welded π-shaped sections, but provided slightly conservative and scattered resistance predictions for their cruciform section counterparts, and (ii) the Australian standard was accurate and consistent when used for non-slender S690 high strength steel welded π-shaped sections, but the design resistances were conservative and scattered for slender S690 high strength steel welded π-shaped sections as well as non-slender and slender S690 high strength steel welded cruciform sections.

Locomotion gait control of snake robots based on a novel unified CPG network model composed of Hopf oscillators

Snake robots with limbless structure and rich locomotion gaits have been designed and built for wide application in various fields including military reconnaissance, pipeline operation, disaster search and rescue, etc. However, the problem how to flexibly and smoothly control switch and change of different locomotion gaits is still facing enormous challenges. A novel unified design rule of the CPG network model composed of improved Hopf oscillators is proposed, based on which a variety of different network structures can be created by designing connection distances and coupling weights among all oscillator units. Through the relationships between the control parameters of the Hopf oscillator, decoupling of the bifurcation parameters is achieved to solve inconsistent output waveform amplitude when the bifurcation parameters are not completely equal. Furthermore, five typical movement modes of biological snake are designed and smooth switch between different locomotion gaits is realized. A control system is constructed based on the Robot Operating System (ROS) and a prototype of snake robot is built, and the effectiveness of the proposed CPG model in controlling locomotion gaits was verified through simulations and experiments. The CPG modeling approach has important theoretical significance and practical instructive value for motion planning and gait control of snake robots in complex environments.

Developing, characterizing and modeling CRISPR-based point-of-use pathogen diagnostics.

Recent years have seen intense interest in the development of point-of-care nucleic acid diagnostic technologies to address the scaling limitations of laboratory-based approaches. Chief among these are combinations of isothermal amplification approaches with CRISPR-based detection and readouts of target products. Here, we contribute to the growing body of rapid, programmable point-of-care pathogen tests by developing and optimizing a one-pot NASBA-Cas13a nucleic acid detection assay. This test uses the isothermal amplification technique NASBA to amplify target viral nucleic acids, followed by Cas13a-based detection of amplified sequences. We first demonstrate an in-house formulation of NASBA that enables optimization of individual NASBA components. We then present design rules for NASBA primer sets and LbuCas13a guide RNAs for fast and sensitive detection of SARS-CoV-2 viral RNA fragments, resulting in 20 - 200 aM sensitivity without any specialized equipment. Finally, we explore the combination of high-throughput assay condition screening with mechanistic ordinary differential equation modeling of the reaction scheme to gain a deeper understanding of the NASBA-Cas13a system. This work presents a framework for developing a mechanistic understanding of reaction performance and optimization that uses both experiments and modeling, which we anticipate will be useful in developing future nucleic acid detection technologies.

Exploring optimal cathode composite design for high-performance all-solid-state batteries

All-solid-state batteries (ASSBs) have attracted considerable attention due to their high stability, offering a safer alternative to currently used batteries. Extensive research has been conducted to improve cathode part performance. However, the conventional hand mixing (HM) process results in inhomogeneous particle distribution, causing poor interparticle contact due to uneven stress distribution, and the solution process causes unwanted solid electrolyte (SE) deterioration when using a polar solvent although it ensures uniform SE distribution. To overcome these limitations, based on the design rule considering SE surface coverage of less than 100 %, we propose a cathode/SE composite, showing decent ionic/electronic conductivities, uniform SE distribution, and intimate interparticle contact, achievable through a mass-producible mechanical mixing (MM) process. Unlike the HM cell, the MM cell forms well-defined ionic percolating pathways and shows excellent structural stability. Consequently, the MM cell exhibits improved capacity retention during 1000 cycles and stable cyclability even under the harsh condition of 7 wt% SE. Finite element analysis theoretically demonstrates that uniform electrode and electrolyte currents are responsible for the improved performances including increased cathode utilization efficiency and reduced overpotentials. This study reveals the importance of composite design and uniform SE distribution in developing high-performance ASSBs at a practical cell level.