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At least 235 records · Page 13

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DOE OSTI2015

Determination of contact maps in proteins: A combination of structural and chemical approaches

Contact map selection is a crucial step in structure-based molecular dynamics modelling of proteins. The map can be determined in many different ways. We focus on the methods in which residues are represented as clusters of effective spheres. One contact map, denoted as overlap (OV), is based on the overlap of such spheres. Another contact map, named Contacts of Structural Units (CSU), involves the geometry in a different way and, in addition, brings chemical considerations into account. We develop a variant of the CSU approach in which we also incorporate Coulombic effects such as formation of the ionic bridges and destabilization of possible links through repulsion. In this way, the most essential and well defined contacts are identified. The resulting residue-residue contact map, dubbed repulsive CSU (rCSU), is more sound in its physico-chemical justification than CSU. It also provides a clear prescription for validity of an inter-residual contact: the number of attractive atomic contacts should be larger than the number of repulsive ones — a feature that is not present in CSU. However, both of these maps do not correlate well with the experimental data on protein stretching. Thus, we propose to use rCSU together with the OV map. We find that the combined map, denoted as OV+rCSU, performs better than OV. In most situations, OV and OV+rCSU yield comparable folding properties but for some proteins rCSU provides contacts which improve folding in a substantial way. We discuss the likely residue-specificity of the rCSU contacts. Finally, we make comparisons to the recently proposed shadow contact map, which is derived from different principles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Simulation of the Effect of Contact Area Loss in All-Solid-State Li-Ion Batteries

Maintaining the physical contact between the solid electrolyte and the electrode is important to improve the performance of all-solid-state batteries. Imperfect contact can be formed during cell fabrication and will be worsened due to cycling, resulting in degradation of the battery performance. In this paper, the effect of imperfect contact area was incorporated into a 1-D Newman battery model by assuming the current and Li concentration will be localized at the contacted area. Constant current discharging processes at different rates and contact areas were simulated for a film-type Li|LiPON|LiCoO 2 all-solid-state Li-ion battery. The capacity drop was correlated with the contact area loss. It was found at lower cutoff voltage, the correlation is almost linear with a slope of 1; while at a higher cutoff voltage, the dropping rate is slower. To establish the relationship between the applied pressure and the contact area, Persson's contact mechanics theory was applied, as it uses self-affined surfaces to simplify the multi-length scale contacts in all-solid-state batteries. The contact area and pressure were computed for both film-type and bulk-type all-solid-state Li-ion batteries. The model is then used to suggest how much pressures should be applied to recover the capacity drop due to contact area loss.

25 ENERGY STORAGE↗

DOE OSTI2022

Specification of EBR-II Contact Profilometry Data

All contact profilometry data stored in FIPD was originally measured using the HFEF vertical contact profilometer, which was an electronic gauge to measure the diameter profile of an element or capsule continuously over the region of interest. The element could be rotated as it passed through the probes if the wire wrap was not to be removed and the element could be returned to reactor for further irradiation. If the wire wrap was removed, the element could be drawn vertically through the probes, rotated, and the process repeated. In this way any cladding ovality could be observed. Figure 1 shows the setup used to measure the fuel pin diameter profile. The ambient temperature during the measurement was ~21-23 ºC. The cladding temperature during the measurement is considered to be similar to the ambient temperature by assuming the fuel decay heat did not impact the cladding temperature. Two documents contain most of the important details about contact profilometry measurements. The first one is the operational manual of the contact profilometer (title: Element contact profilometer operation and maintenance, HFEF/N OMM 4326, DOC. NO. W0202-0007-SA-01). This manual provides: (1) description of the contact profilometer including the functions of each component (support stage, sensing head, control system, and calibration standards, etc.); (2) step-by-step guidance on calibrations, operations, and measurements; and (3) maintenance procedures and other details of the contact profilometer. The second document is a publicly accessible report entitled “A Fuel-element Profilometer for the HFEF.” This report describes the development of the contact profilometer, including the design requirements, features, and details of each component, as well as the acceptance tests for the built system. This document is important because it reports the uncertainties of the measurements with detailed deduction procedures. The reported uncertainties should apply to all hard-copy contact profilometry data in FIPD. Some key information about contact profilometry measurements was extracted from these two documents. Combining the information with other sources, a specification for interpretating the contact profilometry data in FIPD was established.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1985

Thermal and electrical contact conductance studies

Prediction of electrical and thermal contact resistance for pressed, nominally flat contacts is complicated by the large number of variables which influence contact formation. This is reflected in experimental results as a wide variation in contact resistances, spanning up to six orders of magnitude. A series of experiments were performed to observe the effects of oxidation and surface roughness on contact resistance. Electrical contact resistance and thermal contact conductance from 4 to 290 K on OFHC Cu contacts are reported. Electrical contact resistance was measured with a 4-wire DC technique. Thermal contact conductance was determined by steady-state longitudinal heat flow. Corrections for the bulk contribution ot the overall measured resistance were made, with the remaining resistance due solely to the presence of the contact.

Vansciver, S. W.↗

NASA NTRS1987

A fiber-optic technique for the measurement of contact angle in a clearance-fit pin-loaded hole

A fiber-optic technique for measuring contact angle during pin loading of a specimen is proposed. The experimental design and procedures for loading a 49.8-mm-diameter instrumented pin into an quasi-isotropic graphite-epoxy specimen are described. The optical fiber was located just above the surface of the pin outer diameter in order to obtain accurate pin-hole contact-angle measurements at increasing load levels. The movement of the optical fiber through the no-contact, contact, and no-contact regions is discussed; the photodiode output decreased monotonically as the fiber moved from the no-contact to the contact region and then decreased monotonically as the fiber moved from the contact region to the no-contact region. Variations in the contact angle measurements are examined as function of applied load level. The measurements are compared to contact angle values obtained using a finite element analysis and an electrical technique; it is determined that the data correlate well.

Prabhakaran, R.↗

NASA NTRS1991

Local Synthesis and Tooth Contact Analysis of Face-Milled Spiral Bevel Gears

Computerized simulation of meshing and bearing contact for spiral bevel gears and hypoid gears is a significant achievement that could substantially improve the technology and the quality of the gears. An approach to the synthesis of face-milled spiral bevel gears and their tooth contact analysis is presented. The proposed approach is based on the following ideas: application of the principle of local synthesis that provides optimal conditions of meshing and contact at the mean contact point, M, and in the neighborhood of M; and application of relations between principle directions and curvatures for surfaces being in line contact or in point contact. The developed local synthesis of gears provides the following: (1) the required gear ratio at M; (2) a localized bearing contact with the desired direction of the tangent to the contact path on gear tooth surface and the desired length of the major axis of contact ellipse at M; (3) a predesigned parabolic function of a controlled level for transmission errors which enables absorption of linear functions of transmission errors caused by misalignment and reduces the level of vibrations. The proposed approach does not require either the tilt of the head-cutter for the process of generation or modified roll for the pinion generation. Improved conditions of meshing and contact of the gears can be achieved without the above mentioned parameters. A computer program for determination of basic machine-tool settings and tooth contact analysis for the designed gears is presented. The approach is illustrated with a numerical example.

Litvin, Faydor L.↗

NASA NTRS1994

Fingertip contact influences human postural control

Touch and pressure stimulation of the body surface can strongly influence apparent body orientation, as well as the maintenance of upright posture during quiet stance. In the present study, we investigated the relationship between postural sway and contact forces at the fingertip while subjects touched a rigid metal bar. Subjects were tested in the tandem Romberg stance with eyes open or closed under three conditions of fingertip contact: no contact, touch contact (< 0.98 N of force), and force contact (as much force as desired). Touch contact was as effective as force contact or sight of the surroundings in reducing postural sway when compared to the no contact, eyes closed condition. Body sway and fingertip forces were essentially in phase with force contact, suggesting that fingertip contact forces are physically counteracting body sway. Time delays between body sway and fingertip forces were much larger with light touch contact, suggesting that the fingertip is providing information that allows anticipatory innervation of musculature to reduce body sway. The results are related to observations on precision grip as well as the somatosensory, proprioceptive, and motor mechanisms involved in the reduction of body sway.

NASA Discipline Neuroscience↗

NASA NTRS2013

Complementary Barrier Infrared Detector (CBIRD) Contact Methods

The performance of the CBIRD detector is enhanced by using new device contacting methods that have been developed. The detector structure features a narrow gap adsorber sandwiched between a pair of complementary, unipolar barriers that are, in turn, surrounded by contact layers. In this innovation, the contact adjacent to the hole barrier is doped n-type, while the contact adjacent to the electron barrier is doped p-type. The contact layers can have wider bandgaps than the adsorber layer, so long as good electrical contacts are made to them. If good electrical contacts are made to either (or both) of the barriers, then one could contact the barrier(s) directly, obviating the need for additional contact layers. Both the left and right contacts can be doped either n-type or ptype. Having an n-type contact layer next to the electron barrier creates a second p-n junction (the first being the one between the hole barrier and the adsorber) over which applied bias could drop. This reduces the voltage drop over the adsorber, thereby reducing dark current generation in the adsorber region.

Ting, David Z.↗

DOE OSTI2019

Contact assembly

An electrical contact assembly includes an electrically nonconductive base, a first electrical contact supported by the base and a second electrical contact supported by the base such that the first contact and the second contact are separated by a space. The first electrical contact is configured to engage a first external conductive circuit element and the a second electrical contact is configured to engage a second external conductive circuit element. The first contact and the second contact are configured such that a portion of the first contact and a portion of the second contact converge as the base moves in a first direction relative to the first and second external conductive circuit elements and diverge as the base moves in a second direction relative to the first and second external conductive circuit elements.

42 ENGINEERING↗

DOE OSTI2021

Contact assembly

Hatch, Stephen McGarry↗

DOE OSTI2025

Statistical Analysis of Intertube Tunneling Contacts in the Macroscopic Electrical Conductivity of Carbon Nanotube Fibers

Here, this study investigates the influence of tunneling contact resistances between carbon nanotubes (CNTs) on electron transport and electrical conductivity of macroscopic carbon nanofibers (CNFs), which profoundly impacts the performance of CNT thin film electronics, CNF electron emitters and cathodes, and energy conversion and storage devices. Utilizing a self-consistent electrical contact model coupling a transmission line model with tunneling current, we calculate the contact resistances of a plethora of CNT-CNT contacts within a CNF fiber, which consists of aligned, densely packed CNTs. A statistical analysis is conducted, using Gaussian distributions to account for variations in contact lengths, tunneling gap distances, and single CNT aspect ratios, to calculate the CNT-CNT contact resistance and the overall resistance of CNT fiber. By scaling our model to a macroscopic level, our results are in good agreement with experimental measurements. Our calculation suggests that while increasing the contact overlap length diminishes individual CNT-CNT contact resistance, it could paradoxically increase macroscopic CNT fiber resistance for a given constant CNF mass density, which is due to that fact that a larger overlap length allows more CNTs to pack along an electrical conduction path per unit length, leading to more tunneling contact junctions connected in series and thus less number of parallel conduction paths within the fiber cross section. Increasing tunneling gap distance increases both individual contact and overall fiber resistance. This research provides a simple design tool for tailoring CNT fiber electrical properties to promote real-world applications using CNTs or similar low-dimensional materials.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Bio-Inspired Energy-Efficient Nanofabricated Electrical Contacts

Nanoscale electrical contacts, especially those between materials of dissimilar electronic properties, often represent one of the main causes of drops in energy transfer efficiency. They are also among the sources of above-threshold noise, and their performance often decreases over the lifetime of the nanodevices. Scale-down limitations from mesoscopic to nanoscale devices, and likewise, of nanoscale to quantum-scale devices are also impeded by contacts’ quality. Making more reliable, energy-efficient electrical contacts is among the goals of the nanoelectronics research within the framework of energy-efficient electronic systems. This report focuses on the design, nanofabrication, and testing of novel shapes of electrical contacts. Lithography and nanofabrication were utilized to mimic the approximate shape of insect setae for mesoscale contacts design. The contacts are tested for elementary charge transport via I–V curves and for the broadband, 1/f noise. Tests show that contacts design leads to a measurable decrease in the energy necessary to operate a contact as a switch by at least 12–20%, depending on temperature, while broadband noise shows measurably lower power spectra, for bio-inspired contacts. The proposed method is open to modifications and improvements as required by various on-chip applications.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Calculation of contact angles at triple phase boundary in solid oxide fuel cell anode using the level set method

A level set method is applied to characterize the three dimensional structures of nickel, yttria stabilized zirconia and pore phases in solid oxide fuel cell anode reconstructed by focused ion beam-scanning electron microscope. A numerical algorithm is developed to evaluate the contact angles at the triple phase boundary based on interfacial normal vectors which can be calculated from the signed distance functions defined for each of the three phases. Furthermore, surface tension force is estimated from the contact angles by assuming the interfacial force balance at the triple phase boundary. The average contact angle values of nickel, yttria stabilized zirconia and pore are found to be 143°–156°, 83°–138° and 82°–123°, respectively. The mean contact angles remained nearly unchanged after 100 hour operation. However, the contact angles just after reduction are different for the cells with different sintering temperatures. In addition, standard deviations of the contact angles are very large especially for yttria stabilized zirconia and pore phases. The calculated surface tension forces from mean contact angles were close to the experimental values found in the literature. Slight increase of surface tensions of nickel/pore and nickel/yttria stabilized zirconia were observed after operation. Present data are expected to be used not only for the understanding of the degradation mechanism, but also for the quantitative prediction of the microstructural temporal evolution of solid oxide fuel cell anode. - Highlights: • A level set method is applied to characterize the 3D structures of SOFC anode. • A numerical algorithm is developed to evaluate the contact angles at the TPB. • Surface tension force is estimated from the contact angles. • The average contact angle values are found to be 143o-156o, 83o-138o and 82o-123o. • Present data are expected to understand degradation and predict evolution of SOFC.

36 MATERIALS SCIENCE↗

DOE OSTI2019

StructureDistiller: Structural relevance scoring identifies the most informative entries of a contact map

Protein folding and structure prediction are two sides of the same coin. Contact maps and the related techniques of constraint-based structure reconstruction can be considered as unifying aspects of both processes. We present the Structural Relevance (SR) score which quantifies the information content of individual contacts and residues in the context of the whole native structure. The physical process of protein folding is commonly characterized with spatial and temporal resolution: some residues are Early Folding while others are Highly Stable with respect to unfolding events. We employ the proposed SR score to demonstrate that folding initiation and structure stabilization are subprocesses realized by distinct sets of residues. The example of cytochrome c is used to demonstrate how StructureDistiller identifies the most important contacts needed for correct protein folding. This shows that entries of a contact map are not equally relevant for structural integrity. The proposed StructureDistiller algorithm identifies contacts with the highest information content; these entries convey unique constraints not captured by other contacts. Identification of the most informative contacts effectively doubles resilience toward contacts which are not observed in the native contact map. Furthermore, this knowledge increases reconstruction fidelity on sparse contact maps significantly by 0.4 Å.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2016

Direct determination of three-phase contact line properties on nearly molecular scale

Wetting phenomena in multi-phase systems govern the shape of the contact line which separates the different phases. For liquids in contact with solid surfaces wetting is typically described in terms of contact angle. While in macroscopic systems the contact angle can be determined experimentally, on the molecular scale contact angles are hardly accessible. Here we report the first direct experimental determination of contact angles as well as contact line curvature on a scale of the order of 1nm. For water nucleating heterogeneously on Ag nanoparticles we find contact angles around 15 degrees compared to 90 degrees for the corresponding macroscopically measured equilibrium angle. The obtained microscopic contact angles can be attributed to negative line tension in the order of –10 –10 J/m that becomes increasingly dominant with increasing curvature of the contact line. Furthermore, these results enable a consistent theoretical description of heterogeneous nucleation and provide firm insight to the wetting of nanosized objects.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

A model to non-uniform Ni Schottky contact on SiC annealed at elevated temperatures

Ni Schottky contacts on SiC have a nonideal behavior, with strong temperature dependence of the electrical parameters, caused by a mixed barrier on the contact area and interface states. A simple analytical model that establishes a quantitative correlation between Schottky contact parameter variation with temperature and barrier height non-uniformity is proposed. A Schottky contact surface with double Schottky barrier is considered. The main model parameters are the lower barrier (Φ{sub Bn,l}) and a p factor which quantitatively evaluates the barrier non-uniformity on the Schottky contact area. The model is validated on Ni/4H-SiC Schottky contacts, post metallization sintered at high temperatures. The measured I{sub F}–V{sub F}–T characteristics, selected so as not to be affected by interface states, were used for model correlation. An inhomogeneous double Schottky barrier (with both nickel silicide and Ni droplets at the interface) is formed by a rapid thermal annealing (RTA) at 750 °C. High values of the p parameter are obtained from samples annealed at this temperature, using the proposed model. A significant improvement in the electrical properties occurs following RTA at 800 °C. The expansion of the Ni{sub 2}Si phase on the whole contact area is evinced by an X-Ray diffraction investigation. In this case, the p factor is much lower, attesting the uniformity of the contact. The model makes it possible to evaluate the real Schottky barrier, for a homogenous Schottky contact. Using data measured on samples annealed at 800 °C, a true barrier height of around 1.73 V has been obtained for Ni{sub 2}Si/4H-SiC Schottky contacts.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1988

Aging behavior of Au-based ohmic contacts to GaAs

Gold based alloys, commonly used as ohmic contacts for solar cells, are known to react readily with GaAs. It is shown that the contact interaction with the underlying GaAs can continue even at room temperature upon aging, altering both the electrical characteristics of the contacts and the nearby pn junction. Au-Ge-Ni as-deposited (no heat treatment) contacts made to thin emitter (0.15 micrometer) GaAs diodes have shown severe shunting of the pn junction upon aging for several months at room temperature. The heat-treated contacts, despite showing degradation in contact resistance did not affect the underlying pn junction. Au-Zn-Au contacts to p-GaAs emitter (0.2 micrometer) diodes, however, showed slight improvement in contact resistance upon 200 C isothermal annealing for several months, without degrading the pn junction. The effect of aging on electrical characteristics of the as-deposited and heat-treated contacts and the nearby pn junction, as well as on the surface morphology of the contacts are presented.

Fatemi, Navid S.↗

NASA NTRS1988

Effects of oxidation and roughness on Cu contact resistance from 4 to 290 K

Knowledge of the factors influencing contact resistance is important for optimizing system design in cryogenic applications. In space cryogenics, indirect cooling of infrared components is the primary concern. The presence of bolted joints results in contact resistances which can dominate all other contributions to the overall heat transfer rate. Here, thermal and electrical contact resistances measured between 4 K and 290 K for a series of bolted OFHC Cu contacts are reported. Surface roughness is found to have little effect on the overall contact resistance within the experimental limits, while oxidation can increase the contact resistance by as much as a factor of 100. Thermal and electrical contact resistances measured on the same contact show that the contact resistance temperature dependence does not follow the bulk dependence. For example, the residual resistance ratio (RRR) of the OFHC Cu is 110, but for contacts made from this material, the RRR is about two.

Nilles, M. J.↗