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The evolution of contact prediction: Evidence that contact selection in statistical contact prediction is changing
Over the last few years, the field of protein structure prediction has been transformed by increasingly-accurate contact prediction software. These methods are based on the detection of coevolutionary relationships between residues from multiple sequence alignments. However, despite speculation, there is little evidence of a link between contact prediction and the physico-chemical interactions which drive amino-acid coevolution. Furthermore, existing protocols predict only a fraction of all protein contacts and it is not clear why some contacts are favoured over others. Using a dataset of 863 protein domains, we assessed the physico-chemical interactions of contacts predicted by CCMpred, MetaPSICOV, and DNCON2, as examples of direct coupling analysis, meta-prediction, and deep learning. We considered correctly-predicted contacts and compared their properties against the protein contacts that were not predicted. Predicted contacts tend to form more bonds than non-predicted contacts, which suggests these contacts may be more important than contacts that were not predicted. Comparing the contacts predicted by each method, we found that metaPSICOV and DNCON2 favour accuracy whereas CCMPred detects contacts with more bonds. This suggests that the push for higher accuracy may lead to a loss of physico-chemically important contacts. These results underscore the connection between protein physico-chemistry and the coevolutionary couplings that can be derived from multiple sequence alignments. This relationship is likely to be relevant to protein structure prediction and functional analysis of protein structure and may be key to understanding their utility for different problems in structural biology. We use publicly-available databases. Our code is available for download at http://opig.stats.ox.ac.uk/.
The formation mechanism for printed silver-contacts for silicon solar cells
Screen-printing provides an economically attractive means for making Ag electrical contacts to Si solar cells, but the use of Ag substantiates a significant manufacturing cost, and the glass frit used in the paste to enable contact formation contains Pb. To achieve optimal electrical performance and to develop pastes with alternative, abundant, and non-toxic materials requires understanding the contact formation process during firing. Here, we use in-situ X-ray diffraction during firing to reveal the reaction sequence. The findings suggest that between 500 degrees C and 650 degrees C PbO in the frit etches the SiNx antireflective-coating on the solar cell, exposing the Si surface. Then, above 650 degrees C, Ag+ dissolves into the molten glass frit -- key for enabling deposition of metallic Ag on the emitter surface and precipitation of Ag nanocrystals within the glass. Ultimately, this work clarifies contact formation mechanisms and suggests approaches for development of inexpensive, nontoxic solar cell contacting pastes.
Two-step fabrication technique of gold tips for use in point-contact spectroscopy
For a successful point-contact spectroscopy (PCS) measurement, metallic tips of proper shape and smoothness are essential to ensure the ballistic nature of a point-contact junction. Until recently, the fabrication of Au tips suitable for use in point-contact spectroscopy has remained more of an art involving a trial and error method rather than an automated scientific process. To address these issues, we have developed a technique with which one can prepare high quality Au tips reproducibly and systematically. It involves an electronic control of the driving voltages used for an electrochemical etching of a gold wire in a HCl-glycerol mixture or a HCl solution. We find that a stopping current, below which the circuit is set to shut off, is a single very important parameter to produce an Au tip of desired shape. We present detailed descriptions for a two-step etching process for Au tips and also test results from PCS measurements using them.
Field-gradient partitioning for fracture and frictional contact in the material point method: Field-gradient partitioning for fracture and frictional contact in the material point method [Fracture and frictional contact in material point method using damage-field gradients for velocity-field partitioning]
Contact and fracture in the material point method require grid-scale enrichment or partitioning of material into distinct velocity fields to allow for displacement or velocity discontinuities at a material interface. We present a new method which a kernel-based damage field is constructed from the particle data. The gradient of this field is used to dynamically repartition the material into contact pairs at each node. Our approach avoids the need to construct and evolve explicit cracks or contact surfaces and is therefore well suited to problems involving complex 3-D fracture with crack branching and coalescence. A straightforward extension of this approach permits frictional ‘self-contact’ between surfaces that are initially part of a single velocity field, enabling more accurate simulation of granular flow, porous compaction, fragmentation, and comminution of brittle materials. Finally, numerical simulations of self contact and dynamic crack propagation are presented to demonstrate the accuracy of the approach.
Contact value relations and density functional theory for the electrical double layer
The recently developed contact-corrected density functional theory is applied to an electric double layer containing a valence and size symmetric electrolyte. The restricted primitive model is used to describe the electrolyte, and a non-polarisable, smooth, planar, uniformly charged hard surface is used to model the electrode. Comparison with Monte Carlo simulation results for this system shows that the theory satisfies the first contact value relation in line with the premise of the approach. Additionally, the theory is found to satisfy the semi-empirical second contact value relation quite closely. This is a welcome result, since no reference is made to this second relation nor is the relation used in the theoretical development. The second contact relation is closely related to the anomalous positive temperature derivative of the double layer capacitance at low temperature, low ion concentration, and low electrode charge, and indeed, the contact-corrected density functional theory predicts this effect.
A Metastable Contact and Structural Disorder in the Estrogen Receptor Transactivation Domain
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Schottky contact formation on polar and non-polar AlN
The interfaces of m- and c-plane AlN with metals of different work functions and electro-negativities were characterized and the Schottky barrier heights were measured. The Schottky barrier height was determined by measuring the valence band maximum (VBM) with respect to the Fermi level at the surface (interface) before (after) metallization. VBM determination included accurate modeling and curve fitting of density of states at the valence band edge with the XPS data. The experimental behavior of the barrier heights could not be explained by the Schottky-Mott model and was modeled using InterFace-Induced Gap States (IFIGS). A slope parameter (S{sub X}) was used to incorporate the density of surface states and is a measure of Fermi level pinning. The experimental barriers followed theoretical predictions with a barrier height at the surface Fermi level (Charge neutrality level (CNL)) of ∼2.1 eV (∼2.7 eV) on m-plane (c-plane) and S{sub X} ∼ 0.36 eV/Miedema unit. Slope parameter much lower than 0.86 implied a surface/interface states dominated behavior with significant Fermi level pinning and the measured barrier heights were close to the CNL. Titanium and zirconium provided the lowest barriers (1.6 eV) with gold providing the highest (2.3 eV) among the metals analyzed on m-plane. It was consistently found that barrier heights decreased from metal polar to non-polar surfaces, in general, due to an increasing CNL. The data indicated that charged IFIGS compensate spontaneous polarization charge. These barrier height and slope parameter measurements provided essential information for designing Schottky diodes and other contact-based devices on AlN.
Tunnel oxide passivated contacts formed by ion implantation for applications in silicon solar cells
Passivated contacts (poly-Si/SiO{sub x}/c-Si) doped by shallow ion implantation are an appealing technology for high efficiency silicon solar cells, especially for interdigitated back contact (IBC) solar cells where a masked ion implantation facilitates their fabrication. This paper presents a study on tunnel oxide passivated contacts formed by low-energy ion implantation into amorphous silicon (a-Si) layers and examines the influence of the ion species (P, B, or BF{sub 2}), the ion implantation dose (5 × 10{sup 14 }cm{sup −2} to 1 × 10{sup 16 }cm{sup −2}), and the subsequent high-temperature anneal (800 °C or 900 °C) on the passivation quality and junction characteristics using double-sided contacted silicon solar cells. Excellent passivation quality is achieved for n-type passivated contacts by P implantations into either intrinsic (undoped) or in-situ B-doped a-Si layers with implied open-circuit voltages (iV{sub oc}) of 725 and 720 mV, respectively. For p-type passivated contacts, BF{sub 2} implantations into intrinsic a-Si yield well passivated contacts and allow for iV{sub oc} of 690 mV, whereas implanted B gives poor passivation with iV{sub oc} of only 640 mV. While solar cells featuring in-situ B-doped selective hole contacts and selective electron contacts with P implanted into intrinsic a-Si layers achieved V{sub oc} of 690 mV and fill factor (FF) of 79.1%, selective hole contacts realized by BF{sub 2} implantation into intrinsic a-Si suffer from drastically reduced FF which is caused by a non-Ohmic Schottky contact. Finally, implanting P into in-situ B-doped a-Si layers for the purpose of overcompensation (counterdoping) allowed for solar cells with V{sub oc} of 680 mV and FF of 80.4%, providing a simplified and promising fabrication process for IBC solar cells featuring passivated contacts.
Capillary spreading of contact line over a sinking sphere
The contact line dynamics over a sinking solid sphere are investigated in comparison with classical spreading theories. Experimentally, high-speed imaging systems with optical light or x-ray illumination are employed to accurately measure the spreading motion and dynamic contact angle of the contact line. Millimetric spheres are controlled to descend with a constant speed ranging from 3.2 x 10 4 to 0.79 m/s. We observed three different spreading stages over a sinking sphere, which depends on the contact line velocity and contact angle. These stages consistently showed the characteristics of capillarity-driven spreading as the contact line spreads faster with a higher contact angle. The contact line velocity is observed to follow a classical capillary-viscous model at a higher Ohnesorge number (> 0.02). For the cases with a relatively low Ohnesorge number (< 0.02), the contact line velocity is significantly lower than the speed predicted by the capillary-viscous balance. This indicates the existence of an additional opposing force (inertia), which is a similar transition from capillary viscous to capillary-inertia balances found in drop-impact dynamics. Additionally, we observed the linear relation between the contact line velocity and the sphere sinking speed during the second stage, in which the contact line inertia is balanced with the impact pressure by a sphere at high inertia regimes.
A 3D contact analysis approach for the visualization of the electrical contact asperities
The electrical contact is an important phenomenon that should be given into consideration to achieve better performance and long term reliability for the design of devices. Based upon this importance, the electrical contact interface has been visualized as a “3D Contact Map” and used in order to investigate the contact asperities. The contact asperities describe the structures above and below the contact spots (the contact spots define the 3D contact map) to the two conductors which make the contact system. The contact asperities require the discretization of the 3D microstructures of the contact system into voxels. A contact analysis approach has been developed and introduced in this paper which shows the way to the 3D visualization of the contact asperities of a given contact system. For the discretization of 3D microstructure of contact system into voxels, X-ray Computed Tomography (CT) method is used in order to collect the data of a 250 V, 16 A rated AC single pole rocker switch which is used as a contact system for investigation.
Cathode-side electrical contact and contact materials for solid oxide fuel cell stacking: A review
In a planar solid oxide fuel cell (SOFC) stack, a number of individual cells are stacked together to increase the voltage and power output. At both the cathode– and anode–interconnect interfaces, electrical contact layers are applied between the interconnect and electrodes during cell fabrication process or stack assembly to increase the electrode-interconnect contact area and to compensate for dimensional tolerance variation of the contacting components, thus minimizing ohmic contact resistance throughout the stack. As such, electrical contact is an essential component in SOFC stacks. In this paper, we review the cathode-side electrical contact design and contact materials for application in SOFC stacks. Following an introduction of the function and working principles of electrical contact, the material requirements for cathode-side contact layer in SOFC stacks are outlined. Additionally, the current materials for the cathode–interconnect contact are thoroughly reviewed, including noble metals, conductive ceramics (e.g. perovskites and spinels), composites, and other more complex structures. Several potential directions for cathode–interconnect contact material research and development are also highlighted.
High current density, low contact resistance wide bandgap contacts
A high current density, low contact resistance contact for wide bandgap (WBG) or ultra-wide bandgap materials (UWBG) is disclosed. The contact is lithographically formed so that a total perimeter length of the contact structure is at least twice the length of the side of a contact pad closest to the gate in a high electron mobility transistor (HEMT). The contact structure may take the form of a plurality of columns having various cross-sectional shapes, or may take the form of a convoluted geometrical shape, such as a comb-like, serpentine, or spiral shape. The depth of the contact structure permits direct contact with the two-dimensional electron gas (2DEG) in the HEMT by the perimeter of the contact structure. The contact structure is formed of at least one metal layer, at least one doped material regrown layer, or at least one implanted region. The contact structure may be applied to other WBG and UWBG devices.
Sintered Cr/Pt and Ni/Au ohmic contacts to B{sub 12}P{sub 2}
Icosahedral boron phosphide (B{sub 12}P{sub 2}) is a wide-bandgap semiconductor possessing interesting properties such as high hardness, chemical inertness, and the reported ability to self-heal from irradiation by high energy electrons. Here, the authors developed Cr/Pt and Ni/Au ohmic contacts to epitaxially grown B{sub 12}P{sub 2} for materials characterization and electronic device development. Cr/Pt contacts became ohmic after annealing at 700 °C for 30 s with a specific contact resistance of 2 × 10{sup −4} Ω cm{sup 2}, as measured by the linear transfer length method. Ni/Au contacts were ohmic prior to any annealing, and their minimum specific contact resistance was ∼l–4 × 10{sup −4} Ω cm{sup 2} after annealing over the temperature range of 500–800 °C. Rutherford backscattering spectrometry revealed a strong reaction and intermixing between Cr/Pt and B{sub 12}P{sub 2} at 700 °C and a reaction layer between Ni and B{sub 12}P{sub 2} thinner than ∼25 nm at 500 °C.
Estimating the Contact Endurance of the AISI 321 Stainless Steel Under Contact Gigacycle Fatigue Tests
Mechanical testing of the AISI 321 corrosion resistant austenitic steel for contact gigacycle fatigue has been conducted with the application of a new method of contact fatigue testing with ultrasonic frequency of loading according to a pulsing impact “plane-to-plane” contact scheme. It has been found that the contact endurance (the ability to resist the fatigue spalling) of the AISI 321 steel under contact gigacycle fatigue loading is determined by its plasticity margin and the possibility of additional hardening under contact loading. It is demonstrated that the appearance of localized deep and long areas of spalling on a material surface can serve as a qualitative characteristic for the loss of the fatigue strength of the AISI 321 steel under impact contact fatigue loading. The value of surface microhardness measured within contact spots and the maximum depth of contact damages in the peripheral zone of contact spots can serve as quantitative criteria for that purpose.
Pressure Drop with Moving Contact Lines and Dynamic Contact Angles in a Hydrophobic Round Minichannel: Visualization via Synchrotron X-ray Imaging and Verification of Experimental Correlations
In hydrophobic mini- and microchannels, slug flow with moving contact lines is typically generated under various two-phase flow conditions. There is a significant pressure drop in this flow pattern with moving contact lines, which is closely related to the dynamic contact angles. Researchers have investigated dynamic contact angles experimentally for decades, but due to the limitations of visualization techniques, these experiments have typically been conducted in low Weber number regions (We < 10 –3 ). In this study, we clearly visualized the dynamic contact angles of a liquid slug in high Weber number regions (10 –3 < We <1) via synchrotron X-ray imaging with high temporal (~1000 fps) and spatial (~ 2 μm/pixel) resolutions. We precisely measured the pressure drop with moving contact lines in a hydrophobic minichannel (inner diameter = 1.018 mm). On the basis of our experimental data, we verified previous correlations for dynamic contact angles and explored the relationship between pressure drop with moving contact lines and dynamic contact angles.