Specific Interface Research Articles

Mnemonic Rutile-Rutile Interfaces Triggering Spontaneous Dissociation of Water.

Water interaction with mineral surfaces is a complex living system decisive for any photocatalytic process. Resolving the atomistic structure of mineral-water interfaces is thus crucial for understanding these processes. Fibrous rutile TiO2 , grown hydrothermally on twinned rutile seeds under acidic conditions, is studied in terms of interface translation, atomic structure, and surface chemistry in the presence of water, by means of advanced microscopy and spectroscopy methods combined with structure modeling and density functional theory calculations. It is shown that fibers while staying in stable separation during their growth, adopt a special crystallographic registry that is controlled by repulsion forces between fully hydroxylated and protonated (110) surfaces. During relaxation, a turbulent proton transfer and cracking of O─H bonds is observed, generating a strong acidic character via proton jump from bridge ─OHb to terminal ─OHt groups, and spontaneous dissociation of interfacial water via a transient protonation of the ─OHt groups. It is shown, that this specific interface structure can be implemented to induce acidic response in an initially neutral medium when re-immersed. This is thought to be the first demonstration of quantum-confinedmineral-water interface, capable of memorizing its past and conveying its structurally encoded properties into a new environment.

Tailoring molecular recognition in predesigned multifunctional enzyme mimicking porphyrin imprinted interface for high affinity and differential selectivity; sensing etoposide in lung cancer patients

Nanozymes are cost-effective and robust but they lack specificity and selectivity, limiting their potential practical applications. Herein, molecularly imprinted polymers (MIPs) were grown in combination with multifunctional 5,10,15,20-tetrakis(4-hydroxyphenyl)-21H,23H-porphyrin (THPP) oxidase-like nanozyme to engineer THPP@MIP interface with high affinities and differential selectivity for structurally related target analytes. THPP nanozyme displayed a high level of predefined binding affinity for etoposide (ETO), and served as a predesigned functional monomer to rationally tailor the selectivity of THPP@MIP surface in the presence of different guest molecules. THPP nanozyme in combination with conventional monomers was imprinted on a portable and disposable cellulose paper matrix under UV light to create a UV-cured imprinted interface for optical detection of ETO. The THPP@MIP enzyme mimicking interface, having ETO specific and selective target recognition pockets, catalyzed the oxidation of colorless 3,3′,5,5′-tetramethylbenzidine (TMB) to generate visible blue oxidized TMB (oxTMB) without exogenous hydrogen peroxide (H2O2). The ETO binding on the THPP@MIP surface blocked the channels for TMB access to THPP cavities. The THPP@MIP sensor permitted to detect ETO in the linear range of 0.005–10 μg mL−1, with a limit of detection (LoD) of 0.002 μg mL−1, and showed a remarkable specificity and selectivity against other drug molecules. Furthermore, the THPP@MIP sensor successfully differentiated the serum samples of lung cancer patients and healthy volunteers. The obtained results were validated with standard High performance liquid chromatography-mass spectrometry (HPLC/MS) analysis of the serum samples. Additionally, ETO injection/infusion solutions and ETO-free serum samples were used to perform the matrix effect and recovery studies. This work demonstrates that molecular imprinting with predesigned, enzyme mimicking, high-affinity functional monomer can serve as a highly selective and specific universal interface for broad spectrum sensing applications in various analytical domains.

Co(OH)F/Ni(OH)2@FeOOH core–shell heterostructure as a high-efficiency electrocatalyst with strong electron interactions towards boosting the oxygen evolution reaction

Reasonable design of specific interface structures and optimization of electron transfer between the various active sites is considered an effective approach to upgrade oxygen evolution reaction (OER) kinetic performance. Herein, a Co(OH)F/Ni(OH)2@FeOOH (CoFNiFe) core–shell heterostructure electrode is designed with nickel foam (NF) as the supporting material through a hydrothermal technique and rapid interface method. The OER electrocatalytic results demonstrate that the overpotential of the Co(OH)F/Ni(OH)2@FeOOH/NF (CoFNiFe/NF) electrocatalyst sustaining 100 mA cm−2 is 289 mV, indicating the excellent OER electrocatalytic performance of the CoFNiFe heterojunction. Moreover, the OER performance is upgraded through the reduction of the energy barrier in the electrocatalytic experiment, which is caused by interfacial electron transfer from Co(OH)F/Ni(OH)2 (CoFNi) to FeOOH at the nanointerface. The introduction of F− and the formation of FeOOH/CoOOH/NiOOH heterointerfaces supply more descendent active sites, further improving the OER electrocatalytic behaviour. This research provides a feasible approach to develop highly efficient electrocatalysts by designing core–shell heterostructures to modulate the electronic structure of the nanointerface.

Star tracking for pointing determination of Imaging Atmospheric Cherenkov Telescopes

We present a novel approach to the determination of the pointing of Imaging Atmospheric Cherenkov Telescopes (IACTs) using the trajectories of the stars in their camera’s field of view. The method starts with the reconstruction of the star positions from the Cherenkov camera data, taking into account the point spread function of the telescope, to achieve a satisfying reconstruction accuracy of the pointing position. A simultaneous fit of all reconstructed star trajectories is then performed with the orthogonal distance regression (ODR) method. ODR allows us to correctly include the star position uncertainties and use the time as an independent variable. Having the time as an independent variable in the fit makes it better suitable for various star trajectories. This method can be applied to any IACT and requires neither specific hardware nor interface or special data-taking mode. In this paper, we use the Large-Sized Telescope (LST) data to validate it as a useful tool to improve the determination of the pointing direction during regular data taking. The simulation studies show that the accuracy and precision of the method are comparable with the design requirements on the pointing accuracy of the LST (≤14″). With the typical LST event acquisition rate of 10 kHz, the method can achieve up to 50 Hz pointing monitoring rate, compared to 𝒪(1) Hz achievable with standard techniques. The application of the method to the LST prototype (LST-1) commissioning data shows the stable pointing performance of the telescope.

Intelligent Traffic Steering in Beyond 5G Open RAN Based on LSTM Traffic Prediction

Open radio access network (ORAN) Alliance offers a disaggregated RAN functionality built using open interface specifications between blocks. To efficiently support various competing services, <italic xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">namely</i> enhanced mobile broadband (eMBB) and ultra-reliable and low-latency (uRLLC), the ORAN Alliance has introduced a standard approach toward more virtualized, open, and intelligent networks. To realize the benefits of ORAN in optimizing resource utilization, this paper studies an intelligent traffic steering (TS) scheme within the proposed disaggregated ORAN architecture. For this purpose, we propose a joint intelligent traffic prediction, flow-split distribution, dynamic user association, and radio resource management (JIFDR) framework in the presence of unknown dynamic traffic demands. To adapt to dynamic environments on different time scales, we decompose the formulated optimization problem into two long-term and short-term subproblems, where the optimality of the latter is strongly dependent on the optimal dynamic traffic demand. We then apply a long-short-term memory (LSTM) model to effectively solve the long-term subproblem, aiming to predict dynamic traffic demands, RAN slicing, and flow-split decisions. The resulting non-convex short-term subproblem is converted to a more computationally tractable form by exploiting successive convex approximations. Finally, simulation results are provided to demonstrate the effectiveness of the proposed algorithms compared to several well-known benchmark schemes.

Peptide binder design with inverse folding and protein structure prediction

The computational design of peptide binders towards a specific protein interface can aid diagnostic and therapeutic efforts. Here, we design peptide binders by combining the known structural space searched with Foldseek, the protein design method ESM-IF1, and AlphaFold2 (AF) in a joint framework. Foldseek generates backbone seeds for a modified version of ESM-IF1 adapted to protein complexes. The resulting sequences are evaluated with AF using an MSA representation for the receptor structure and a single sequence for the binder. We show that AF can accurately evaluate protein binders and that our bind score can select these (ROC AUC = 0.96 for the heterodimeric case). We find that designs created from seeds with more contacts per residue are more successful and tend to be short. There is a relationship between the sequence recovery in interface positions and the plDDT of the designs, where designs with ≥80% recovery have an average plDDT of 84 compared to 55 at 0%. Designed sequences have 60% higher median plDDT values towards intended receptors than non-intended ones. Successful binders (predicted interface RMSD ≤ 2 Å) are designed towards 185 (6.5%) heteromeric and 42 (3.6%) homomeric protein interfaces with ESM-IF1 compared with 18 (1.5%) using ProteinMPNN from 100 samples.

The Effects of Black Phosphorus‐Based Composites on Foodborne Pathogen Growth and Biofilm

AbstractFoodborne infections are one of the most important problems in the protection of human health. Bacillus cereus and Salmonella enteritidis as the most common foodborne pathogens are the main cause of food poisoning. Due to the inadequacy of traditional antibiotics, biofilm formation and increase in resistant species, the control of the pathogen growth is a quite challenging issue. Recently, Black Phosphorus (BP) nanosheets as a rising star 2D semiconductor, has attracted great attention due to their specific surface interface interactions. Photo‐activated BP‐based nanocomposites could trigger the release of inorganic nanoparticles, creating superior antibacterial functions. In this work, NIR light‐induced antibacterial activities of pristine BP nanosheets, BP/Ag and BP/Au nanocomposites were tested on Bacillus cereus and Salmonella enteritidis and both of BP/Au or BP/Ag exhibited superior growth inhibition efficiencies compared to pristine BP nanosheets due to the active sites for physical contact with bacterial membranes as well as production of ROS. SEM analysis proved that BP‐based nanocomposites create physical membrane damages. Antibiofilm activities of the nanocomposites were also examined, which is higher than BP nanosheets alone. Accordingly, due to the sharp edges, NIR‐triggered photothermal effect and Schottky interaction of nanocomposites the biofilm structure was mechanically damaged. This work provides an idea to control the growth of bacteria by BP‐based nanocomposites, which have the potential to be used in large‐scale approaches as an alternative to antibiotics.

Structurally Constrained Evolutionary Algorithm for the Discovery and Design of Metastable Phases.

Metastable materials are abundant in nature and technology, showcasing remarkable properties that inspire innovative materials design. However, traditional crystal structure prediction methods, which rely solely on energetic factors to determine a structure's fitness, are not suitable for predicting the vast number of potentially synthesizable phases that represent a local minimum corresponding to a state in thermodynamic equilibrium. Here, we present a new approach for the prediction of metastable phases with specific structural features and interface this method with the XtalOpt evolutionary algorithm. Our method relies on structural features that include the local crystalline order (e.g, the coordination number or chemical environment), and symmetry (e.g, Bravais lattice and space group) to filter the breeding pool of an evolutionary crystal structure search. The effectiveness of this approach is benchmarked on three known metastable systems: XeN8, with a two-dimensional polymeric nitrogen sublattice, brookite TiO2, and a high pressure BaH4 phase, which was recently characterized. Additionally, a newly predicted metastable melaminate salt, P1̅ WC3N6, was found to possess an energy that is lower than that of two phases proposed in a recent computational study. The method presented here could help in identifying the structures of compounds that have already been synthesized, and in developing new synthesis targets with desired properties.

Research on carbon dioxide capture and mass transfer in hydro-jet cyclone

Steel smelting has a large amount of flue gas emissions and high carbon capture costs, making it one of the “heavy disaster areas” for carbon dioxide (CO2) emissions. This article develops a hydro-jet cyclone (HJC) by coupling the gas phase swirling flow field with the liquid phase jet flow field, and proposes a carbon capture technology for smelting flue gas. During the dispersion process of liquid phase microelements, there was simultaneous rotation and revolution of droplets, which enhances the gas–liquid mass transfer process. The surface renewal effect increases the effective specific interface area, and the interface oscillation effect was beneficial for reducing the mass transfer resistance on the liquid side. A model for the effective phase interface area (ae) of HJC was first proposed for different jet hole, with a maximum ae of 5358.95 m2·m−3.In the CO2-NaOH system, the absorption efficiency of CO2 was 88.9 %. This article supplements HJC's research on carbon capture and gas–liquid mass transfer by optimizing the size of the jet hole, which was beneficial for the development of efficient carbon capture equipment in the steel industry and further promotes the sustainable development of the steel industry.

A 62 ppm MDR Deviation and Sub-250 ns MTIE Railway Balise

A balise is a specialized device utilized for train communication and control. However, existing balises are composed of separate components, resulting in high production costs, low integration, and significant room for improvement in stability. We propose an integrated solution, to enhance the integration of balises, reducing the number of discrete components. Additionally, we propose a feedback-enabled energy extraction circuit with a limiter-based startup circuit, to enhance the stability of the balise system. The prototype was fabricated using 180 nm high voltage(HV) complementary metal oxide semiconductor(CMOS) technology. Once implemented in the balise, the number of discrete components in the system is reduced by 25%, and the system can start up within 20 ms and operate stably. The mean data rate (MDR) deviation of the balise is only 62 ppm, which is 69% lower than that specified in the test specification for the Eurobalise form–fit–function interface specification (FFFIS), and the maximum time interval error (MTIE) is less than 250 ns.

Cognitive psychology contextualized human-computer interaction systems on users’ psychological anxiety

BackgroundPsychological anxiety is an emotional response that includes emotional states such as nervousness, worry, and uneasiness. By understanding the effects of human-computer interaction systems on users’ psychological anxiety, designers can take appropriate measures to reduce users’ psychological anxiety and improve their satisfaction and efficiency.Subjects and MethodsSeventy-two participants were selected for this study and randomly divided into an experimental group and a control group, with 36 participants in each group. The experimental group was exposed to HCI systems that used specific interface designs, and the control group was exposed to traditional HCI systems. The experimental data were collected by recording the psychological responses and behavioral performance of the participants such as psychological anxiety level and task completion time when using the interface. The data analysis software used was SAS.ResultsThe average psychological anxiety level scores of the experimental group and the control group were 3.5 and 4.2; and the average interface task completion time of the experimental group was 9.3±1.2 minutes, while the average time of the control group was 12.2±1.5 minutes. Through comparative analysis, there is a difference between the experimental group and the control group with P&lt;0.05.ConclusionsBy studying the effect of HCI on users’ psychological anxiety, can help designers improve the design and function of HCI systems, reduce users’ psychological anxiety, and improve users’ satisfaction and efficiency.

Partition the total energy of Al3Ti to characterize the Al3Ti/Al interface properties: a first-principles study

The geometric model of coplanar reciprocal lattice points (CRLPs) was used to predict the preferred orientation relationships (ORs) between the Al3Ti intermetallic particle and the Al matrix. The calculation result indicates that there exist two preferred ORs, i.e. (001)Al3Ti//(001)Al, [100]Al3Ti//[100]Al and (010)Al3Ti//(010)Al, [100]Al3Ti//[101¯]Al. The periodic models with a specific interface structure and surface slab models on a particular crystallographic plane were proposed to partition the total energy of the Al3Ti compound into its constituent atoms’ energies. The Ti and two kinds of Al atoms (Wyckoff notation 2b and 4d) possess the energy of -119.80325739 Ry, -5.09778518 Ry, and -5.03677683 Ry, respectively. Compared with the Al3Ti total energy of -269.94919247 Ry, the proposed energy partition scheme presents a satisfactory accuracy better than ∼10−7 Ry. Owing to the data of the atom's energy in the solid state, the definite value of surface energy can be obtained whether or not it is a stoichiometric or non-stoichiometric surface. The interface energy calculation, which was carried out on all the preferred ORs with all the possible atomic configurations, indicates that the energy-preferred interface possesses the orientation relationship of (001)Al3Ti//(001)Al, [100]Al3Ti//[100]Al. The atomic configuration is that the atoms on the surface of the Al slab face directly to atoms on the second layer of the Al3Ti slab with the Al-Ti terminated surface on account of its lowest interface energy of 0.005 J/m2. The predicted OR agrees well with the previously published experimental results, and the significantly lower interface energy explains the potency of the Al3Ti particle as a heterogeneous nucleation site in the aluminum solidification process.

Adjustable metal-support interaction and interlayer spacing of Pd/MXenes boosting alkyne semi-hydrogenation via enhanced reaction and diffusion

Achieving precise control of reaction selectivity at high conversion levels is crucial for semi-hydrogenation of alkyne. In this study, three kinds of Pd/Nb2C catalysts (NaBH4-Pd/Nb2C, Pyrolysis-Pd/Nb2C, and H2-Pd/Nb2C) with different degree of SMSI were elaborately designed by tailoring the reduction mode of Pd on Nb2C. H2-Pd/Nb2C with the strongest SMSI displayed an exceptional TOF (7263 h−1) of phenylacetylene and high selectivity (93.5 %) towards styrene, achieving a fine equilibrium between high activity and selectivity. The outstanding performance of H2-Pd/Nb2C can be ascribed to the facilitated electron transfer from Nb to Pd, thus forming an electron-rich Pd and specific Pd-Nb2C interface. Moreover, the promotion effect in catalytic activity caused by the expansion of Nb2C layer spacing is linearly related to the molecular diameter of the reactants. With the increase of interlayer spacing, the more significant the enhancement in catalytic activity of Pd/Nb2C catalyst for the substrates with larger diameter.

Nanoindentation simulation study on mechanical properties and microstructure evolution of twin γ-TiAl alloy

ABSTRACT To explore the mechanical properties and deformation mechanism of twin γ-TiAl alloy under load and impact, based on the special interface structure in polycrystals, twinning at room temperature is established in this paper simulation of nanoindentation response of twin γ-TiAl alloy. Through the load-displacement curve, the hardness and Young's modulus of the workpiece are obtained. By analysing the microstructure evolution behaviour under the action of the indenter, it is found that during the loading process, multiple dislocation rings are generated in the grain and slip to the lower part of the workpiece, resulting in the hardness decreasing with the increase of the indentation depth, which is consistent with the indentation size effect; The dislocation lock generated during the unloading process delayed the annihilation of the defect structure, but the dislocation and stacking fault structure disappeared completely and the stress concentrated at the defect residue; in the stress relaxation stage, the dislocation ring structure in the grain extends and annihilates away from the grain boundary, releasing a large amount of stress to reduce the indentation load, and then the defect structure around the indenter is stable to keep the load stable, with high stress at the defect.

Cloud-based solutions used by hungarian SMEs and analysis of its effects

The wide range of technological innovations took place in the post-millennium period and later became widely available have fundamentally reshaped the relationship between ICT infrastructure and business in the life of for-profit organizations. This is particularly true for the so-called primary (value-creating) processes. These technologies that have fundamentally transformed the way business organizations operate are collectively referred to as "Industry 4.0" technologies. A significant group of these technologies are the cloud-based solutions. By using these solutions, the users can get benefits from the ICT infrastructure through a third-party service. These services can be applications made available on a specific online interface (SaaS), or various platform elements (PaaS, for example: application servers, virtual servers, etc.) or infrastructure elements such as leased computing capacity (IaaS). By using cloud-based solutions, the customer can avoid the investment needed to run the ICT infrastructure and the additional problems rooted by the operation of ICT-infrastructure. A questionnaire survey was carried out in early 2019, in which 498 respondents voluntarily participated. The survey investigated the deployment level of ICT infrastructure among SMEs in Hungary, its information security consequences and how the management of the for-profit organizations evaluate the contribution of ICT infrastructure to the success of their business. The use of different cloud-based solutions was also measured in the mentioned questionnaire. The paper presents the research results of the prevalence of use of different cloud solutions with similar studies in the region. Furthermore, it examines whether cloud solutions have individually detectable beneficial effects on business operations, and whether synergies can be identified when multiple cloud applications are used together. Based on the qualitative results of the research and their interpretation, a broader analysis has been offered.

Timeline Navigators: User Interface Design Patterns for Time

While a wide range of software applications allow users to manipulate time-based data, or time series, they all work with user interfaces designed with specific affordances related to time. This article investigates how interfaces help users capture, manipulate, and understand time series data. By exploring how user interface elements of time-based software applications address seven User Time Needs, the authors propose a set of nine different interface design patterns called timeline navigators that generalize across applications. While existing research evaluates specific time-based interface elements, the authors have not seen a framework for considering time-based interface elements and users’ corresponding underlying needs more generally across software domains. The analysis provided is intended to help designers become aware of the major practices and conventions found in timeline navigators as well as the user needs that they support.

A novel pyramidal cable-driven robot for exercising and rehabilitation of writing tasks

AbstractThis paper presents a novel cable-driven parallel robot with the aim of rehabilitating/exercising young and disabled children in drawing and writing tasks. The pyramidal topology was identified as providing the required three active translational Degrees of Freedom with a redundant set of five cables in a compact portable shape. In addition, this robot was designed with new features, as it is inexpensive, easy to control, easy to move to any place at home or school as it is fitting a home desk or classroom table. In this paper, we present the main steps for designing the proposed cable-driven pyramidal parallel robot. Specific attention is addressed to the design of the structure and the end effector as well as to establishing proper simulation models. Several simulations are proposed by implementing both kinematic and dynamic models to demonstrate the feasibility of multiple writing/drawing tasks. A specific user interface is proposed allowing both continuous and intermittent trajectories. A sliding mode control is implemented to achieve suitable tracking accuracy on a desired path. Finally, an experimental validation is successfully carried out by considering multiple trajectories for demonstrating the engineering feasibility and effectiveness of the proposed design and simulation models.

Enhancement of Neutralization Responses through Sequential Immunization of Stable Env Trimers Based on Consensus Sequences from Select Time Points by Mimicking Natural Infection.

HIV-1 vaccines have been challenging to develop, partly due to the high level of genetic variation in its genome. Thus, a vaccine that can induce cross-reactive neutralization activities will be needed. Studies on the co-evolution of antibodies and viruses indicate that mimicking the natural infection is likely to induce broadly neutralizing antibodies (bnAbs). We generated the consensus Env sequence for each time point in subject CH505, who developed broad neutralization activities, and selected five critical time points before broad neutralization was detected. These consensus sequences were designed to express stable Env trimers. Priming with the transmitted/founder Env timer and sequential boosting with these consensus Env trimers from different time points induced broader and more potent neutralizing activities than the BG505 Env trimer in guinea pigs. Analysis of the neutralization profiles showed that sequential immunization of Env trimers favored nAbs with gp120/gp41 interface specificity while the BG505 Env trimer favored nAbs with V2 specificity. The unique features such as consensus sequences, stable Env trimers and the sequential immunization to mimic natural infection likely has allowed the induction of improved neutralization responses.

An environmentally friendly bifunctional composite mediated by metal organic frameworks for dramatically enhanced SERS and photocatalytic performances

The portable materials with excellent bi-functionality used in monitoring and photocatalytic degradation of organic contaminants are significant in light energy utilization and sustainability. Herein, a plug and play and cost-efficient Ti-TiO2-ZIF-8-Ag (ET-Z8-Ag) composite was facilely fabricated. It showed that the etched titanium sheet was conducive to the growths of the zeolitic imidazolate framework-8 (ZIF-8) and Ag with good dispersion. Furthermore, the SERS and photocatalytic performances of the ET-Z8-Ag were studied with p-aminothiophenol (p-ATP, a harmful pesticide intermediate) as the analyte. It showed that more p-ATP molecules can be adsorbed as a result of the π-π interaction and Ag-S bond between p-ATP and the ET-Z8-Ag. Moreover, the large and special heterogeneous interface in the ET-Z8-Ag was advantageous to promoting charge transfer, and thus SERS response and photocatalytic degradation of p-ATP were improved. Compared with some materials reported, the ET-Z8-Ag with a smaller amount of Ag showed higher sensitivity and faster degradation rate towards p-ATP. Especially, almost 100% p-ATP in river water can be rapidly removed within 5 min with the help of the ET-Z8-Ag, and its efficiency was still remained after six cycles. The cost-efficient and portable composite will be potential in the detection and removal of organic pollutants in wastewater.

High-speed internet access and diffusion of new technologies in nonmetro areas

Using Federal Communications Commission internet data during the period 2014–2021, this paper studies high-speed internet access across metro and nonmetro areas by technology types. The paper develops the measures of the tract-level availability of a technology, based on the number of internet service providers of the technology in each census block. The analysis shows that all technologies had been less available and slower in nonmetro areas than metro areas even after controlling for relevant factors such as household incomes and labor market conditions. In addition, a new technology, namely Cable Modem-DOCSIS (Data Over Cable Service Interface Specifications) 3.1, had replaced an old one, namely Cable Modem-DOCSIS 3.0, in nonmetro areas at much slower rates than in metro areas. The paper then discusses policy implications of the high-speed internet gap.