Design Strategies Research Articles

Recent Advancements in the Interfacial Stability of Garnet Solid Electrolytes and Design Strategies for Solid-State Lithium Batteries: A Review

Recent Advancements in the Interfacial Stability of Garnet Solid Electrolytes and Design Strategies for Solid-State Lithium Batteries: A Review

CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson's Disease Associated Protein.

The CACHE challenges are a series of prospective benchmarking exercises to evaluate progress in the field of computational hit-finding. Here we report the results of the inaugural CACHE challenge in which 23 computational teams each selected up to 100 commercially available compounds that they predicted would bind to the WDR domain of the Parkinson's disease target LRRK2, a domain with no known ligand and only an apo structure in the PDB. The lack of known binding data and presumably low druggability of the target is a challenge to computational hit finding methods. Of the 1955 molecules predicted by participants in Round 1 of the challenge, 73 were found to bind to LRRK2 in an SPR assay with a KD lower than 150 μM. These 73 molecules were advanced to the Round 2 hit expansion phase, where computational teams each selected up to 50 analogs. Binding was observed in two orthogonal assays for seven chemically diverse series, with affinities ranging from 18 to 140 μM. The seven successful computational workflows varied in their screening strategies and techniques. Three used molecular dynamics to produce a conformational ensemble of the targeted site, three included a fragment docking step, three implemented a generative design strategy and five used one or more deep learning steps. CACHE #1 reflects a highly exploratory phase in computational drug design where participants adopted strikingly diverging screening strategies. Machine learning-accelerated methods achieved similar results to brute force (e.g., exhaustive) docking. First-in-class, experimentally confirmed compounds were rare and weakly potent, indicating that recent advances are not sufficient to effectively address challenging targets.

Activating the Mn Single Atomic Center for an Efficient Actual Active Site of the Oxygen Reduction Reaction by Spin-State Regulation.

The ligand engineering for single-atom catalysts (SACs) is considered a cutting-edge strategy to tailor their electrocatalytic activity. However, the fundamental reasons underlying the reaction mechanism and the contemplation for which the actual active site for the catalytic reaction depends on the pyrrolic and pyridinic N ligand structure remain to be fully understood. Herein, we first reveal the relationship between the oxygen reduction reaction (ORR) activity and the N ligand structure for the manganese (Mn) single atomic site by the precisely regulated pyrrolic and pyridinic N4 coordination environment. Experimental and theoretical analyses reveal that the long Mn-N distance in Mn-pyrrolic N4 enables a high spin state of the Mn center, which is beneficial to reduce the adsorption strength of oxygen intermediates by the high filling state in antibond orbitals, thereby activating the Mn single atomic site to achieve a half-wave potential of 0.896 V vs RHE with outstanding stability in acidic media. This work provides a new fundamental insight into understanding the ORR catalytic origin of Mn SACs and the rational design strategy of SACs for various electrocatalytic reactions.

Progressive Fabrication of a Pt‐Based High‐Entropy‐Alloy Catalyst toward Highly Efficient Propane Dehydrogenation

High‐entropy alloys (HEAs) have emerged as burgeoning heterogeneous catalysts due to their vast material space, unique structure, and superior stability. However, the dominant trial‐and‐error approaches hamper the exploration of efficient catalysts, necessitating the development of rational design strategies. Here, we report a progressive approach to the design and fabrication of HEA catalysts guided by alloying effects toward propane dehydrogenation. Cu, Sn, Au, and Pd are selected and demonstrated to induce dilution, encapsulation, surface enrichment, and inhomogeneity effects on Pt. The fabricated HEA, PtCuSnAuPd/SiO2, exhibits excellent activity, selectivity, and stability. The propylene formation rates reach 256 and 390 molC3H6 gPt−1 h−1 at 550 and 600 °C, respectively. Systematic characterizations reveal that the random elemental mixing, structural stability, and high Pt exposure promote the exposure of abundant stable isolated Pt sites. This work comprehensively explores the rational design and fabrication of HEA catalysts from a unique perspective, offering opportunities for developing advanced catalysts.

Visualizing Triplet Energy Transfer in Organic Near-Infrared Phosphorescent Host-Guest Materials.

Limited by the energy gap law, purely organic materials with efficient near-infrared room temperature phosphorescence are rare and difficult to achieve. Additionally, the exciton transition process among different emitting species in host-guest phosphorescent materials remains elusive, presenting a significant academic challenge. Herein, using a modular nonbonding orbital-π bridge-nonbonding orbital (n-π-n) molecular design strategy, we develop a series of heavy atom-free phosphors. Systematic modification of the π-conjugated cores enables the construction of a library with tunable near-infrared phosphorescence from 655 to 710 nm. These phosphors exhibit excellent performance under ambient conditions when dispersed into a 4-bromobenzophenone host matrix, achieving an extended lifetime of 11.25 ms and a maximum phosphorescence efficiency of 4.2 %. Notably, by eliminating the interference from host phosphorescence, the exciton transition process in hybrid materials can be visualized under various excitation conditions. Spectroscopic analysis reveals that the improved phosphorescent performance of the guest originates from the triplet-triplet energy transfer of abundant triplet excitons generated independently by the host, rather than from enhanced intersystem crossing efficiency between the guest singlet state and the host triplet state. The findings provide in-depth insights into constructing novel near-infrared phosphors and exploring emission mechanisms of host-guest materials.

Regional Comparison of Attachment Strategies for Designing Long-Life Products

In order to reduce mass disposal, it is necessary to design and develop products with long lifetimes. However, few studies have investigated long-life design in terms of value lifetime compared with physical lifetime. Product value consists of use value, Kansei value, and economic value, and the product value lifetime is considered to be reached when any one of these values is lost. Few studies have considered the Kansei value (that is, the perceived or emotional value of a product) and the regional differences in sensitivity to products. In this study focusing on attachment, we analyzed attachment strategies for the design of products with long value lifetimes and examined the regional differences in sensitivity to product attachment. We identified design strategies that are strongly correlated with attachment in Vietnam and Thailand. We also found that Japanese users are less attached to their products than users in Vietnam and Thailand. The findings of this study will contribute to the design of long-life products with high Kansei values.

Machine Learning-Assisted Bayesian Optimization for the Discovery of Effective Additives for Dendrite Suppression in Lithium Metal Batteries.

In the pursuit of enhancing the performance and safety of lithium (Li)-metal batteries, the discovery of effective electrolyte additives to suppress Li dendrites has emerged as a paramount objective. In this study, we employ an inverse design strategy to identify potential additives for dendrite mitigation. Two key mechanisms, namely, the formation of robust solid electrolyte interphase layers and the leveling mechanism, serve as the foundation for our investigation. Our inverse design strategy is guided by molecular properties such as the lowest unoccupied molecular orbital energy and interaction energy upon Li surface adsorption. An active learning process utilizing Bayesian optimization (BO) was utilized to identify potential molecules with ideal properties. Through this screening process, we uncover a collection of 62 molecules with the potential to act as SEI-forming additives, along with 106 molecules for leveling additives, both surpassing the performance of established additives reported in the literature. This work highlights the potential of BO methods in computationally based inverse design of materials for many applications, and the discovered additives could potentially boost the commercialization of Li-metal batteries.

Circular Design Strategies and Economic Sustainability of Construction Projects in Nigeria: The Mediating Role of Organizational Culture

The need to incorporate circularity into construction is a global concern. The current linear consumption of construction materials is economically unsustainable in the midst of growing financial fears. The goal of this study is to probe the effects of circular design strategies (CDS) on the economic sustainability of construction projects (ESCP) based on the mediating role of two dimensions of organizational culture (OC). The paper observed the mediating effects of OC in the association between CDS and ESCP under the premise of the circular economy (CE) theory. The Partial Least Squares-Structural Equation Modeling (PLS-SEM) method was deployed to analyze 359 survey feedbacks obtained from Nigerian construction firms. This paper's key contribution is the confirmation of CDS's significant influence on ESCP and the partial effects of OC on ESCP in the Nigerian construction sector. Additionally, Hierarchical Culture (HC) diminishes the relationship between CDS and ESCP. This demonstrates the necessity for construction companies to create and embrace a more inventive culture—like the Development Culture (DC)—in order to promote circular practices and ultimately support the financial viability of building projects in Nigeria.

Achieving Closed-Loop Recycling of a Semi-Conjugated Polymer Through the Incorporation of Ester Linkers Along the Backbone.

Design strategies to achieve degradation and ideally closed-loop recycling of organic semiconductors have attracted great interest in order to minimize the electronic waste (E-waste). In this work, three ester-incorporated monomers were synthesized by the names of Thiophene-Ester-Ethylene-Thiophene (TEET), Thiophene-Ester-Methylene-Thiophene (TEMT), and Thiophene-Ester-Thiophene (TET), which were co-polymerized via Stille polycondensation with a benzodithiophene (BnDT) π-conjugated unit to yield a series of ester-incorporated polymers: PBnDT-TEET, PBnDT-TEMT, and PBnDT-TET. While the ester-only linker can maintain some extended conjugation in PBnDT-TET, the other two ester linkers having conjugation breaking units result in isolated conjugated segments in PBnDT-TEET and PBnDT-TEMT, evidenced by UV-Vis and CV results. This yields an improved photovoltaic performance of PBnDT-TET compared to PBnDT-TEET. While all three polymers can depolymerize under methanolysis, the alternating co-polymer PBnDT-TEET demonstrates the highest recyclability potential with a single dimethyl ester-functionalized product with an excellent 92 % isolated yield, which can then be repolymerized to reobtain PBnDT-TEET with a 36 % yield. This work provides a framework towards achieving recyclable organic semiconductors to reduce E-waste. Although the incorporation of ester linkers allowed for closed-loop recycling, the low solar cell efficiency of PBnDT-TEET highlights the significant challenge in achieving both recycling and high device performance.

Recent progress in high-performance thermally activated delayed fluorescence exciplexes based on multiple reverse intersystem crossing channels

In the field of organic light-emitting diodes (OLEDs), exciplex materials with thermally activated delayed fluorescence (TADF) characteristics have garnered significant attention in recent years owing to their potential for high fluorescence efficiency, primarily achieved through the reverse intersystem crossing (RISC) process. By converting non-radiative triplet states to radiative singlet states, the RISC process can effectively regulate exciton behavior, resulting in the harvest of triplet excitons and the improvement of luminescence efficiency. Recently, multi-RISC strategies have been developed to further enhance the performance of TADF exciplex materials and devices. In this paper, we review these research progress in this area. We classify molecular design strategies according to the composition of exciplexes, discuss the design principles and energy-harvesting mechanism of high-performance TADF exciplexes based on multi-RISC strategies, and prospect their further research and development. The progressive endeavors summarized in this review may inspire further research on material design and device fabrication, and promote the development of OLED applications.

Progressive Fabrication of a Pt-Based High-Entropy-Alloy Catalyst toward Highly Efficient Propane Dehydrogenation.

High-entropy alloys (HEAs) have emerged as burgeoning heterogeneous catalysts due to their vast material space, unique structure, and superior stability. However, the dominant trial-and-error approaches hamper the exploration of efficient catalysts, necessitating the development of rational design strategies. Here, we report a progressive approach to the design and fabrication of HEA catalysts guided by alloying effects toward propane dehydrogenation. Cu, Sn, Au, and Pd are selected and demonstrated to induce dilution, encapsulation, surface enrichment, and inhomogeneity effects on Pt. The fabricated HEA, PtCuSnAuPd/SiO2, exhibits excellent activity, selectivity, and stability. The propylene formation rates reach 256 and 390 molC3H6 gPt-1 h-1 at 550 and 600 °C, respectively. Systematic characterizations reveal that the random elemental mixing, structural stability, and high Pt exposure promote the exposure of abundant stable isolated Pt sites. This work comprehensively explores the rational design and fabrication of HEA catalysts from a unique perspective, offering opportunities for developing advanced catalysts.

Construction of multilayered gene circuits using de-novo-designed synthetic transcriptional regulators in cell-free systems

BackgroundDe-novo-designed synthetic transcriptional regulators have great potential as the genetic parts for constructing complex multilayered gene circuits. The design flexibility afforded by advanced nucleic acid sequence design tools vastly expands the repertoire of regulatory elements for circuit design. In principle, the design space of synthetic regulators should allow for the construction of regulatory circuits of arbitrary complexity; still, the orthogonality and robustness of such components have not been fully elucidated, thereby limiting the depth and width of synthetic circuits.ResultsIn this work, we systematically explored the design strategy of synthetic transcriptional regulators, termed switchable transcription terminators. Specifically, by redesigning key sequence domains, we created a high-performance switchable transcription terminator with a maximum fold change of 283.11 upon activation by its cognate input RNA. Further, an automated design algorithm was developed for these elements to improve orthogonality for a complex multi-layered circuit construction. The resulting orthogonal switchable transcription terminators could be used to construct a three-layer cascade circuit and a two-input three-layer OR gate.ConclusionsWe demonstrated a practical strategy for designing standardized regulatory elements and assembling modular gene circuits, ultimately laying the foundation for the streamlined construction of complex synthetic gene circuits.

Visualizing Triplet Energy Transfer in Organic Near‐Infrared Phosphorescent Host‐Guest Materials

AbstractLimited by the energy gap law, purely organic materials with efficient near‐infrared room temperature phosphorescence are rare and difficult to achieve. Additionally, the exciton transition process among different emitting species in host–guest phosphorescent materials remains elusive, presenting a significant academic challenge. Herein, using a modular nonbonding orbital‐π bridge‐nonbonding orbital (n‐π‐n) molecular design strategy, we develop a series of heavy atom‐free phosphors. Systematic modification of the π‐conjugated cores enables the construction of a library with tunable near‐infrared phosphorescence from 655 to 710 nm. These phosphors exhibit excellent performance under ambient conditions when dispersed into a 4‐bromobenzophenone host matrix, achieving an extended lifetime of 11.25 ms and a maximum phosphorescence efficiency of 4.2 %. Notably, by eliminating the interference from host phosphorescence, the exciton transition process in hybrid materials can be visualized under various excitation conditions. Spectroscopic analysis reveals that the improved phosphorescent performance of the guest originates from the triplet‐triplet energy transfer of abundant triplet excitons generated independently by the host, rather than from enhanced intersystem crossing efficiency between the guest singlet state and the host triplet state. The findings provide in‐depth insights into constructing novel near‐infrared phosphors and exploring emission mechanisms of host–guest materials.

What is the embodied CO2 cost of getting building design wrong?

Today, carbon and cost-efficient construction are well matched. However, in the future, as steel production is increasingly done from recycled scrap in electric arc furnaces (EAFs) and concrete mix design is improved, the current balance of CO[Formula: see text] impacts and costs can be altered. When this happens, structural designers need to update their design strategies, and incentives must be put in place to retain the alignment between environmental impact and cost. Here, I assess the potential of carbon taxation to improve the structural design. I also assess the discrepancy in embodied carbon outcomes if construction costs remain constant, but the embodied carbon of materials is varied. Finally, I look at the effect of an early-stage design tool, PANDA, on embodied carbon outcomes of real projects. I find that carbon taxes need to be extremely high to have an effect, and that this effect is limited to certain types of frames. Embodied carbon in construction can become disconnected from costs if the embodied carbon of materials varies heterogeneously. Finally, novel design tools can help designers substantially improve the embodied carbon of their design. This happens despite the absence of a significant monetary incentive to that effect.This article is part of the discussion meeting issue 'Sustainable metals: science and systems'.

Optimizing Railway Tribology: A Systematic Review and Predictive Modeling of Twin-Disc Testing Parameters

Twin-disc testing is crucial for understanding wheel–rail interactions in railway systems, but the vast array of testing parameters and conditions makes data interpretation challenging. This review presents a comprehensive analysis of the twin-disc literature experimental data, focusing on how various parameters influence friction and wear characteristics under stationary contaminant conditions. We systematically collected and analyzed data from numerous studies, considering factors such as contact pressure, speed, material hardness, sliding speeds, adhesion, and a range of contaminants. This research showed inconsistent data reporting across different studies and statistical analyses revealed significant correlations between testing parameters and wear rates. For sand-contaminated tests, a correlation between particle size and flow rate was also highlighted. Based on these findings, we developed a simple predictive model for forecasting wear rates under varying conditions. This model achieved an adjusted R2 of 0.650, demonstrating its potential for optimizing railway component design and maintenance strategies. Our study provides a valuable resource for researchers and practitioners in railway engineering, offering insights into the complex tribological interactions in wheel–rail systems and a tool for predicting wear behavior.

Critical Perspectives on the Adoption of Circular Design Strategies in the Built Environment for Sustainable Development in Sub-Saharan Africa

Adopting circular design strategies (CDS) in building development presents a transformative approach toward sustainability by promoting resource efficiency and reducing environmental impacts. This paper examined the current landscape of CDS adoption, focusing on barriers, enablers, benefits, and critical success factors within the built environment (BE) in Sub-Saharan Africa. Drawing on a comprehensive review of global contexts literature, the study identifies and categorizes 185 factors, subsequently pruning them to 121 pertinent to the design stage. Barriers such as low awareness, regulatory gaps, and economic constraints are explored alongside enablers like leadership commitment, technological innovation, and supportive policies. The paper underscores the pivotal role of these factors in shaping sustainable building practices, emphasizing the need for tailored strategies to overcome local socio-cultural, economic, and technological challenges in the BE of Sub-Saharan Africa. This research contributes a nuanced understanding of how CDS can be effectively integrated into the BE, offering practical implications for policymakers, industry stakeholders, and researchers striving to embrace sustainable practices.

Comprehensive Understanding of Laboratory Evolution for Food Enzymes: From Design to Screening Innovations.

In the field of food processing, enzymes play a pivotal role in improving product quality and flavor, and extending shelf life. However, the exposure of traditional food enzymes to high temperatures during processing often leads to a decrease in activity or even inactivation, limiting the effectiveness of their application under high-temperature conditions. Therefore, the modification of thermostability and activity of enzymes to adapt to extreme conditions through protein engineering has become a key way to improve the efficiency and economic benefits of industrial production. Directed evolution and semirational design strategies in the laboratory have proven to be broadly applicable frameworks for biochemical researchers in the food field, including those who are beginners. In this review, we systematically summarize semirational design strategies and high-throughput screening strategies, and introduce some intuitive computer simulation software to improve the thermostability and enzyme activity of food enzymes. The application of these strategies and techniques provides a comprehensive guide for the optimization of food enzymes. In addition, the latest hot topics of genetically engineered food enzymes in the field of application are discussed.

Integrated multi-manned disassembly line balancing problem with reverse supply chain design strategies by considering lot sizing

ABSTRACT Due to strict governmental regulations, manufacturers have increasingly focused on recovering end-of-life (EoL) products through disassembly lines, aiming to achieve economic benefits while addressing the environmental aspects of supply chain sustainability. Disassembly line balancing (DLB) has become a key challenge for enterprises seeking to perform environmentally conscious manufacturing as part of a closed-loop supply chain policy. Therefore, designing a sustainable closed-loop supply chain requires analyzing interrelated problems by focusing on strategic-, tactical-, and operational-level decisions simultaneously. This study introduces an integrated problem that addresses multi-manned DLB, lot sizing, and reverse supply chain (RSC) design problems. To mathematically represent the problem, a generic optimization model is developed to minimize overall costs, including station opening, inventory holding, shortage, transportation, and collection center/facility opening costs. This study addresses several research questions to explore the impact of distribution strategies (centralized and decentralized) on multi-manned DLB and lot size decisions within the context of reverse supply chain design.

Psychological Understanding for Prevention of Juvenile Delinquency through Spatial Design

Children’s delinquent behaviour which is often met with rejection and misinterpretation of their immediate environment necessitates specific treatment for juveniles. The continuous rise in juvenile offences in India, particularly in crowded urban areas, has been an urgent challenge in recent years. According to the National Crime Records Bureau, 31,170 cases have been registered against juveniles in 2021, with a 4.7% increase over 2020. At the crux of such deviance is deprivation, poor-quality environment, and ignorance of its value causing adverse childhood experiences, social problems, and mental disorders. Neighbourhood design affects a person’s behaviour, directly influencing deviance, or creating a hostile communal bond with a juvenile who might eventually exhibit deviance. This study investigates the intersection of psychology, architecture, and policies regarding juvenile crime prevention at the neighbourhood scale. It explores how the built environment influences the behaviour and development of children, and how strategic design interventions can prevent juvenile delinquency. The study also examines the CPTED approach of various countries to understand the design principles that influence social behaviour. The inferences drawn are applied to understand crime preventive design strategies in Indian urban low-income neighbourhoods with higher juvenile crime rates. While CPTED focuses on general crime prevention strategies, juvenile crimes, which require a more comprehensive approach and an understanding of the root causes of future crimes, have not been delved into. Hence, this paper proposes an integrated framework that promotes holistic neighbourhood design to prevent juvenile delinquency by creating safe, inclusive communities that nurture positive youth development.

Bi-functional and tri-channel image displays based on a single-size nanostructured metasurface enabled by dual-orientation-degeneracy

Benefiting from the extraordinary ability of manipulating lightwaves at the subwavelength scale, nanostructured metasurfaces are expected to achieve multifunctional and multichannel integration to expand functionality and increase information capacity. However, multifunctional and multichannel metasurfaces always consist of various anisotropic nanostructures, inevitably bringing challenges to design and fabrication. In this study, we propose a concept of dual-orientation-degeneracy containing twofold orientation degeneracy. The first-level degeneracy is a one-to-four mapping scheme between the intensity of Channel 1 and orientation angle and the second-level degeneracy refers to a one-to-two mapping between the intensity of Channel 2 and orientation angle. Additionally, we provide a minimalist design of bi-functional and tri-channel image displays based on a single-size nanostructured metasurface. The designed metasurface integrates two functionalities of nanoprinting and holography, which can generate a continuous grayscale meta-image, a binary meta-image and a phase-only holographic image. Three channel displays can be readily switched by polarization controls. More importantly, the metasurface is achieved merely by reconfiguring the orientation angles of the nanostructures with fixed geometries, relieving the structure design and fabrication burden. The presented minimalist design strategy is universal and applicable, which can contribute to advanced research and applications in ultra-compact image displays, high-dense optical storage, multi-folded optical anti-counterfeiting, etc.