Desirable Properties Research Articles

Smart Proofs via Recursive Information Gathering: Decentralized Refereeing by Smart Contracts

We introduce the SPRIG (Smart Proofs via Recursive Information Gathering) protocol. SPRIG allows agents to propose, question, and defend mathematical proofs in a decentralized fashion. A structure of stakes and bounties aims at producing debates in good faith and if those persist, they must go down to machine-level details, where they can be settled automatically. This combination of economic incentives and an oracle is designed to promote succinct and informative proofs. SPRIG can run autonomously as a smart contract on a blockchain platform, and hence it does not rely on a central trusted institution. We translate SPRIG into a general game-theoretic model and prove that the protocol satisfies two desirable properties: no spamming and monotonicity. We then characterize analytically the equilibrium of a simple two-player specification of the model: this provides important insights into the impact of the protocol’s parameters on the probabilities that it induces type I/II errors. We conclude by discussing the main attacks SPRIG’s designers will need to take into account.

A Molecular Rheology Dynamics Study on 3D Printing of Liquid Crystal Elastomers.

This work presents a rheological study of a biocompatible and biodegradable liquid crystal elastomer (LCE) ink for three dimensional (3D) printing. These materials have shown that their structural variations have an effect on morphology, mechanical properties, alignment, and their impact on cell response. Within the last decade LCEs are extensively studied as potential printing materials for soft robotics applications, due to the actuation properties that are produced when liquid crystal (LC) moieties are induced through external stimuli. This report utilizes experiments and coarse-grained molecular dynamics to study the macroscopic rheology of LCEs in nonlinear shear flow. Results from the shear flow simulations are in line with the outcomes of these experimental investigations. This work believes the insights from these results can be used to design and print new material with desirable properties necessary for targeted applications.

Development of Dy3+ doped lithium magnesium borate glass system for thermoluminescence based neutron dosimetry applications

Abstract The manuscript reports the synthesis of Dy3+ incorporated lithium magnesium borate glass by melt quenching technique. FTIR study revealed the presence of both BO3 as well as tetrahedral BO4 units through their characteristic frequencies. Photoluminescence (PL) study of unirradiated samples confirmed the presence of Dy dopant in the ‘+3’ oxidation states from the characteristic emissions at 482, 578, 666 and 716 nm corresponding to 4F9/2 → 6H15/2, 4F9/2 → 6H13/2 and 4F9/2 → 6H11/2, 4F9/2 → 6H9/2 transitions, respectively. Thermal neutron and gamma irradiated PL emission and lifetime characteristics were discussed in details based on the different defect centers. Thermal neutron irradiated TL study showed that the material has a broad and single dosimetry glow peak at about 450 K which showed high fading due to low temperature peak. TL based neutron sensitivity of LMB: Dy3+ was found to be about 37.4 times less than that of standard TLD-100 (LiF: Mg, Ti) powder. The net TL response from about 3 to 83 mSv of neutron dose was found to be linear (Adj. R2 = 0.9994) which is one of the most desirable properties for dosimetry applications. In addition, the TL trap parameters were evaluated using both deconvolution of TL glow curve and peak shape method as suggested by Chen which were found to be matching with each other.

Slot‐Die Coating for Scalable Fabrication of Perovskite Solar Cells and Modules

AbstractSolution‐coating processes are promising methods to form active layers with low‐cost input in the industrial development of perovskite solar devices. Among available coating processes, of particular interest are those capable of producing uniform coatings with small defect distribution over large areas at high speeds, referred to as scalable methods. Slot‐die coating is one of these methods. It involves the meniscus coating of liquids or solutions over a static or moving substrate. This review discusses recent advances in slot‐die coating of active layers used in perovskite solar cells (PSCs) and modules (PSMs). Various strategies to control ink spreading over substrates, wet film drying, and post‐coating crystallization of light‐absorbing perovskite layer are outlined along with different approaches and materials used in post‐deposition defects healing. Then, commonly used solvents for perovskite ink formulation are analyzed based on their specific rheology and potential effect on human health and equipment safety. Also, precursor materials, solvents, and strategies to obtain desirable properties and morphology in the slot‐die coating of charge‐transporting layers are discussed. Lastly, an analysis of the performance of slot‐die coated perovskite solar mini‐modules and future perspectives on this topic conclude this review.

Stimulation of Bone ingrowth using YSZ/ β-TCP/PCL composite bilayer coating on 316 LSS scaffold for orthopedic application

The demand towards ideal tissue construct using polymer and ceramics made the researchers to do the search of polymer composites with desirable properties. Material selection for the composite play a major role to get long life. The selection of materials can be based on the nature, location and tissue type, which should be regenerated. Normally, a bone construct has its own requirements like osteo conduction properties, Tendency to mineralize, Rate of degradation and osteogenic differentiation properties. The best approach is to create regenerative medicine using suitable devices. This work focuses on developing the scaffold using 316L stainless steel fabricated with dual coating. The first layer of coating was made using Yttria Stabilized Zirconia by electrophoretic deposition. While the top second layer made as electro spun over 316L stainless steel . The electro spun made with β-Tricalcium phosphate (β-TCP) incorporated in PCL (Polycaprolactone). The process of electrospinning preferred to achieve porous surface. The bilayer scaffold performance was evaluated by surface morphology, bioactivity, bioresorbable and biodegradability with its cell adhesion capacity were studied. The results of X-ray diffraction reveal the presence of nanoparticle on the top layer of 316L stainless steel scaffold. The surface topography studies using Field Emission Scanning Electron Microscopy (FESEM) confirms more than 70 % porosity. The functional group present in YSZ/β-TCP/PCL composite bilayer on 316L SS were determined using FTIR. The developed bilayer coated 316L Stainless steel scaffolds further evaluated by invitro studies to confirm the cell adhesion capability. MG 63 cell line isolated from the bone and possess fibroblast morphology was used for the assay. The cells were cultured and exposed to the developed scaffold, the cultured cells were exposed to MTT (3-(4,5-Dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide) and the reduction of MTT directly measures the cell viability and the color change read through spectrophotometer. The cell growth and proliferation confirm its cell adhesion property. This present study helps in drug delivery using the nano fibers incorporated with bioresorbable TCP. The presence of TCP on the top of electro spun layer substantially supports the osteo conductivity through mineralization and degradation property.

NIR‐II Organic Photothermal Cocrystals with Strong Charge Transfer Interaction for Flexible Wearable Heaters

Comprehensive SummaryThe organic cocrystal strategy has provided a convenient and efficient platform for preparing organic photothermal materials. However, the rapidly directional preparation of cocrystals with desirable photothermal properties remains challenging due to a lack of suitable design ideas. Here, two new photothermal cocrystals, MTC and MFC, based on acceptor molecules (TCNQ and F4TCNQ) with different electron‐withdrawing capacities were quickly prepared by the coprecipitation method, aiming to explore the effect of charge transfer (CT) interaction on photothermal properties. Compared with MTC, the stronger intermolecular CT interaction in MFC facilitates extending the absorption range (from the NIR‐I to the NIR‐II region) and enhancing the non‐radiative transition process. Under the 808 nm laser irradiation, the photothermal conversion efficiency (PCE) of MFC is 54.6%, whereas MTC displays a mere 36.8%. The MFC cocrystal was further combined with a flexible polymer substrate (HPDMS) to prepare a flexible wearable heater (HPDMS@MFC), which exhibits excellent NIR‐II photothermal performance. This work points out a research direction for the rapid assembly of efficient photothermal cocrystals and additionally provides an extensive application prospect for organic photothermal cocrystals in the field of wearable devices.

Scalable Fabrication of Structurally Stable Polymer Film with Excellent UV-Shielding, Fluorescent, and Antibacterial Capabilities.

This research presents a new approach to facilely fabricating a multifunctional film using polyvinyl alcohol (PVA) as the base material. The film is modified chemically to incorporate various desirable properties such as high transparency, UV-shielding, antibacterial activity, and fluorescence. The fabrication process of this film is straightforward and efficient. The modified film showed exceptional UV-blocking capability, effectively blocking 100% of UV radiation. It also exhibits strong antibacterial properties. Additionally, the film emitted bright blue fluorescence, which can be useful in various optical and sensing applications. Despite the chemical modification, the film retained the excellent properties of PVA, including high transparency (90%) at 550 nm and good mechanical strength. Furthermore, it demonstrated remarkable stability even under harsh conditions such as exposure to long-term UV radiation, extreme temperatures (-40 or 120 °C), or immersion in different solvents. Overall, this work showcases a promising strategy to develop versatile, structurally stable, transparent, and flexible polymer films with multiple functionalities. These films have potential applications in various fields that require protection, such as packaging materials, biomedical devices, and optical components.

A small-molecule TNIK inhibitor targets fibrosis in preclinical and clinical models.

Idiopathic pulmonary fibrosis (IPF) is an aggressive interstitial lung disease with a high mortality rate. Putative drug targets in IPF have failed to translate into effective therapies at the clinical level. We identify TRAF2- and NCK-interacting kinase (TNIK) as an anti-fibrotic target using a predictive artificial intelligence (AI) approach. Using AI-driven methodology, we generated INS018_055, a small-molecule TNIK inhibitor, which exhibits desirable drug-like properties and anti-fibrotic activity across different organs in vivo through oral, inhaled or topical administration. INS018_055 possesses anti-inflammatory effects in addition to its anti-fibrotic profile, validated in multiple in vivo studies. Its safety and tolerability as well as pharmacokinetics were validated in a randomized, double-blinded, placebo-controlled phase I clinical trial (NCT05154240) involving 78 healthy participants. A separate phase I trial in China, CTR20221542, also demonstrated comparable safety and pharmacokinetic profiles. This work was completed in roughly 18 months from target discovery to preclinical candidate nomination and demonstrates the capabilities of our generative AI-driven drug-discovery pipeline.

Design, Synthesis, and Characterization of Novel Styryl Dyes as Fluorescent Probes for Tau Aggregate Detection in Vitro and in Cells.

A series of novel styryl dye derivatives incorporating indolium and quinolinium core structures were successfully synthesized to explore their interacting and binding capabilities with tau aggregates in vitro and in cells. The synthesized dyes exhibited enhanced fluorescence emission in viscous environments due to the rotatable bond confinement in the core structure. Dye 4, containing a quinolinium moeity and featuring two cationic sites, demonstrated a 28-fold increase in fluorescence emission upon binding to tau aggregates. This dye could also stain tau aggregates in living cells, confirmed by cell imaging using confocal fluorescence microscopy. A molecular docking study was conducted to provide additional visualization and support for binding interactions. This work offers novel and non-cytotoxic fluorescent probes with desirable photophysical properties, which could potentially be used for studying tau aggregates in living cells, prompting further development of new fluorescent probes for early Alzheimer's disease detection.

Dimeric Giant Molecule Acceptors Featuring N‐type Linker: Enhancing Intramolecular Coupling for High‐Performance Polymer Solar Cells

AbstractGiant molecular acceptors (GMAs) are typically designed through the conjugated linking of individual small molecule acceptors (SMAs). This design imparts an extended molecular size, elevating the glass transition temperature (Tg) relative to their SMA counterparts. Consequently, it effectively suppresses the thermodynamic relaxation of the acceptor component when blended with polymer donors to construct stable polymer solar cells (PSCs). Despite their merits, the optimization of their chemical structure for further enhancing of device performance remains challenge. Different from previous reports utilizing p‐type linkers, here, we explore an n‐type linker, specifically the benzothiadiazole unit, to dimerize the SMA units via a click‐like Knoevenagel condensation, affording BT‐DL. In comparison with B‐DL with a benzene linkage, BT‐DL exhibits significantly stronger intramolecular super‐exchange coupling, a desirable property for the acceptor component. Furthermore, BT‐DL demonstrates a higher film absorption coefficient, redshifted absorption, larger crystalline coherence, and higher electron mobility. These inherent advantages of BT‐DL translate into a higher power conversion efficiency of 18.49 % in PSCs, a substantial improvement over the 9.17 % efficiency observed in corresponding devices with B‐DL as the acceptor. Notably, the BT‐DL based device exhibits exceptional stability, retaining over 90 % of its initial efficiency even after enduring 1000 hours of thermal stress at 90 °C. This work provides a cost‐effective approach to the synthesis of n‐type linker‐dimerized GMAs, and highlight their potential advantage in enhancing intramolecular coupling for more efficient and durable photovoltaic technologies.

Dimeric Giant Molecule Acceptors Featuring N-type Linker: Enhancing Intramolecular Coupling for High-Performance Polymer Solar Cells.

Giant molecular acceptors (GMAs) are typically designed through the conjugated linking of individual small molecule acceptors (SMAs). This design imparts an extended molecular size, elevating the glass transition temperature (Tg) relative to their SMA counterparts. Consequently, it effectively suppresses the thermodynamic relaxation of the acceptor component when blended with polymer donors to construct stable polymer solar cells (PSCs). Despite their merits, the optimization of their chemical structure for further enhancing of device performance remains challenge. Different from previous reports utilizing p-type linkers, here, we explore an n-type linker, specifically the benzothiadiazole unit, to dimerize the SMA units via a click-like Knoevenagel condensation, affording BT-DL. In comparison with B-DL with a benzene linkage, BT-DL exhibits significantly stronger intramolecular super-exchange coupling, a desirable property for the acceptor component. Furthermore, BT-DL demonstrates a higher film absorption coefficient, redshifted absorption, larger crystalline coherence, and higher electron mobility. These inherent advantages of BT-DL translate into a higher power conversion efficiency of 18.49 % in PSCs, a substantial improvement over the 9.17 % efficiency observed in corresponding devices with B-DL as the acceptor. Notably, the BT-DL based device exhibits exceptional stability, retaining over 90 % of its initial efficiency even after enduring 1000 hours of thermal stress at 90 °C. This work provides a cost-effective approach to the synthesis of n-type linker-dimerized GMAs, and highlight their potential advantage in enhancing intramolecular coupling for more efficient and durable photovoltaic technologies.

Large-Scale Pretraining Improves Sample Efficiency of Active Learning-Based Virtual Screening.

Virtual screening of large compound libraries to identify potential hit candidates is one of the earliest steps in drug discovery. As the size of commercially available compound collections grows exponentially to the scale of billions, active learning and Bayesian optimization have recently been proven as effective methods of narrowing down the search space. An essential component of those methods is a surrogate machine learning model that predicts the desired properties of compounds. An accurate model can achieve high sample efficiency by finding hits with only a fraction of the entire library being virtually screened. In this study, we examined the performance of a pretrained transformer-based language model and graph neural network in a Bayesian optimization active learning framework. The best pretrained model identifies 58.97% of the top-50,000 compounds after screening only 0.6% of an ultralarge library containing 99.5 million compounds, improving 8% over the previous state-of-the-art baseline. Through extensive benchmarks, we show that the superior performance of pretrained models persists in both structure-based and ligand-based drug discovery. Pretrained models can serve as a boost to the accuracy and sample efficiency of active learning-based virtual screening.

Fabricating Solid‐Solution‐Type Perovskite/Fluoride Nanocomposites Through Sublattice Interlocking for High‐Performance Photovoltaics

AbstractAll‐inorganic α‐phase CsPbI3 perovskite with a suitable bandgap and superb optoelectronic properties is transforming the landscape of perovskite photovoltaics, but its long‐term lability associated with “soft” ionic lattice still imposes a great challenge for practical applications. Herein, a unique solid‐solution fluorination strategy is proposed to deliver an “ideal” perovskite matrix of α‐phase CsPbI3 abundant with F ions through interlocking the soft lattice of CsPbI3 with cubic‐phase CsF·3/2HF. Such a sublattice interlocking can not only stabilize the soft lattice of α‐phase CsPbI3 perovskite nanocrystals but also passivate their notorious surface defects, thereby producing a “rigid” solid‐solution‐type perovskite/fluoride CsPbI3/CsF (termed as CsPbI3:F) nanocomposite with excellent long‐term stability and a near‐unity photoluminescence efficiency. Of particular note is that these CsPbI3:F nanocomposites can work well as effective grain boundary anchors to significantly improve the photovoltaic performance of perovskite solar cells because of their F‐rich perovskite lattice, achieving a T80 stability of 1500 h under continuous maximum power point tracking and AM 1.5G illumination without the need for encapsulation. This work paves a new way to deliver perovskite materials with desirable properties for photovoltaics.

Exploiting synergies for high thermoelectric performance in higher manganese silicide-based semiconductors through element Co-doping, energy filtering, and phonon scattering

Higher manganese silicide (HMS) is a promising thermoelectric (TE) semiconductor that operates effectively at medium temperatures. It is characterized by its abundance, environmental friendliness, and desirable impact resistance properties. To enhance the TE properties of HMS, this study employs isoelectronic anion and cation codoping, combined with embedded quantum dot (QD) techniques. The introduction of element doping and nanoinclusions, such as Mn0.96Re0.04(Si0.96Ge0.04)1.79+1.5%Ag2Pt QDs sample, leads to an approximately 85% increase in electrical conductivity. This boost is attributed to the adjustment of the band structure through Re, Ge, and Ag element doping and the charge transfer facilitated by MnSi, Si, and Pt precipitates. Furthermore, the enhanced PF of 1.85 × 10−3 W m−1 K−2 at 773 K is approximately 29% higher than that of pure HMS. Simultaneously, the increase in point defects hampers the improvement of lattice thermal conductivity (κl) by intensively scattering short-wave phonons. This effect is complemented by the precipitation of Si, MnSi, Ag, and Pt nanoparticles, which increases the density of grain boundaries, enhances medium-wave phonon scattering, and substantially reduces κl to 1.45 W m–l K−1 (at 773 K), ∼30% lower than that of pure HMS. The figure of merit of the sample containing 1.5%Ag2Pt QDs at 823 K attains a value of 0.69, which is ∼52% and ∼19% higher than that of pure HMS and Re-Ge-double-doped samples, respectively. The incorporation of isoelectronic codoping, along with the integration of metastable QDs, is demonstrated as an effective strategy for enhancing TE properties.

Thermoelectric composite structure with desirable mechanical properties for high‐performance multi‐functional applications

AbstractThermoelectric (TE) structures based on energy harvesting technology have played a vital role in wide‐reaching applications. In this study, a composite structure consisting of a glass fabric covered with a nanocomposite membrane (polyacrylonitrile [PAN]/carbon nanotube [CNT]/copper oxide nanoparticle [CuO]) was prepared to provide thermoelectric conversion. The performance of the TE composite structure was evaluated by analyzing the mechanical properties, thermoelectric properties, and the ability of the structure to power small electronic equipment. The results showed that the nanocomposite membrane was effective in improving the electrical properties, whereas the glass fabric could significantly suppress the thermal conductivity. The results suggest that the glass fabric covered with nanocomposite fibers containing nanofillers (15 wt% CNT & 15 wt% CuO) has a high potential to enhance the resistance against external force by 56% on average, compared to the uncovered glass fabric. Besides the power factor of the TE composite structure can reach up to 19.61 μW m−1 K−2, which can power an output voltage of 3.2 V at a temperature difference from 20 to 80°C.

Bibliometric mapping analysis of Pickering emulsion applied in 3D food printing

SummaryThree‐dimensional food printing (3DFP) can produce foods with tailored nutritional content, complex shapes and textures. This technology requires food formulations (food inks) with specific rheological properties. Pickering emulsions (PE) have gained attention due to their long‐term stability and desirable printable properties, making them an excellent candidate for 3DFP. The purpose of this study is to use bibliometric analysis to identify the most important scientific research on PE used in 3DFP. This includes identifying key authors, countries and universities or institutions where the research was conducted, as well as the primary journals that provide information on this topic. Our study provides insight into the relevance of food ink properties for next‐generation 3DFP and the main raw materials used for the development of PE. Out of the 28 original research articles analysed, only 10 countries have studied the application of PE for 3DFP. China and the United Kingdom have been the primary leaders in researching this topic. The Food Hydrocolloids Journal has been the main source of scientific information. The studies cited Pickering stabiliser particles, including soy protein isolate, microcrystalline cellulose and acetylated microcrystalline cellulose, as well as oil phases based on sunflower, canola, olive and soybean oils. High internal phase Pickering emulsions (HIPPEs) have shown great thermal and conductive stability, making them a promising choice for 3DFP post‐processing. Further studies should assess the bioavailability and bioaccessibility of the bioactive compounds that are encapsulated. It is also important to explore their potential use in real food systems and to integrate innovative packaging solutions.

Quality Index of School Education by Multiplicative aggregation

Quality school education depends on a host of factors like tangible learning outcomes, efficient governance, necessary infrastructure, equitable academic opportunities, etc. For evaluation of evidence-based policy making in the education sector, the Ministry of Human Development and NITI Aayog, Govt. of India developed School Education Quality Index (SEQI) and assessed performance of States and Union Territories of India. The paper describes methodologically sound measure of overall performance in school education (OPSCI), avoiding normalization/scaling, selection of weights and covers all chosen indicators to reflect overall improvement/decline of a State/country in current year with respect to base year. The proposed index considering multiplicative aggregation of the chosen indicators has wider applications, satisfies desired properties, facilitates construction of OPSCI for India, in addition to State-wise indices. Thus, it is possible to have inter-country comparisons and inter-region comparisons. OPSCI also helps in identification of critical indicators requiring managerial attentions, plotting path of overall progress across time by a State or a country, testing statistical hypothesis regarding equality of the index for two countries/States or equality of the index for a single country/State across time using conventional t-tests on the logarithms of the observations. OPSCI with theoretical advantages is recommended. Future studies suggested.

GPro: generative AI-empowered toolkit for promoter design.

Promoters with desirable properties are crucial in biotechnological applications. Generative AI (GenAI) has demonstrated potential in creating novel synthetic promoters with significantly enhanced functionality. However, these methods' reliance on various programming frameworks and specific task-oriented contexts limits their flexibilities. Overcoming these limitations is essential for researchers to fully leverage the power of GenAI to design promoters for their tasks. Here, we introduce GPro (Generative AI-empowered toolkit for promoter design), a user-friendly toolkit that integrates a collection of cutting-edge GenAI-empowered approaches for promoter design. This toolkit provides a standardized pipeline covering essential promoter design processes, including training, optimization, and evaluation. Several detailed demos are provided to reproduce state-of-the-art promoter design pipelines. GPro's user-friendly interface makes it accessible to a wide range of users including non-AI experts. It also offers a variety of optional algorithms for each design process, and gives users the flexibility to compare methods and create customized pipelines. GPro is released as an open-source software under the MIT license. The source code for GPro is available on GitHub for Linux, macOS, and Windows: https://github.com/WangLabTHU/GPro, and is available for download via Zenodo repository at https://zenodo.org/doi/10.5281/zenodo.10681733.

Designing Gold Nanoparticles for Precise Glioma Treatment: Challenges and Alternatives.

Glioblastoma multiforme (GBM) is a glioma and the most aggressive type of brain tumor with a dismal average survival time, despite the standard of care. One promising alternative therapy is boron neutron capture therapy (BNCT), which is a noninvasive therapy for treating locally invasive malignant tumors, such as glioma. BNCT involves boron-10 isotope capturing neutrons to form boron-11, which then releases radiation directly into tumor cells with minimal damage to healthy tissues. This therapy lacks clinically approved targeted blood-brain-barrier-permeating delivery vehicles for the central nervous system (CNS) entry of therapeutic boron-10. Gold nanoparticles (GNPs) are selective and effective drug-delivery vehicles because of their desirable properties, facile synthesis, and biocompatibility. This review discusses biomedical/therapeutic applications of GNPs as a drug delivery vehicle, with an emphasis on their potential for carrying therapeutic drugs, imaging agents, and GBM-targeting antibodies/peptides for treating glioma. The constraints of GNP therapeutic efficacy and biosafety are discussed.

An impossible combinatorial counting method in distance geometry

The Distance Geometry Problem asks for a geometric representation of a given weighted graph in RK so that vertices are points and edges are segments with lengths equal to the corresponding weights. Two problem variants are defined by a vertex order given as part of the input, which allows the use of a branching algorithm based on K-lateration: find two possible positions for the next vertex j using the positions of K predecessors and their distances to j, then explore each position recursively, pruning positions at need. Whereas the first variant only requires the K predecessors to exist, the second variant also requires them to be contiguous and immediately preceding j. For this variant, fixed-parameter tractability of the algorithm can be established by means of a solution counting method that only depends on the graph edges (rather than their weights). Only in the first variant, however, it is possible to efficiently construct a suitable vertex order directly from the graph. Since both fixed-parameter tractability and efficient vertex order construction are desirable properties, one would need an analogous solution counting method for the first variant. In this paper we prove that such a counting method cannot be devised for the first variant.