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At least 991 records · Page 55

Multifunctional Fibroblasts Enhanced via Thermal and Freeze-Drying Post-treatments of Aligned Electrospun Nanofiber Membranes

Parallel fibrous scaffolds play a critical role in controlling the morphology of cells to be more natural and biologically inspired. Among popular tissue engineering materials, poly(2-hydroxyethyl methacrylate) (pHEMA) has been widely investigated in conventional forms due to its biocompatibility, low toxicity, and hydrophilicity. However, the swelling of pHEMA in water remains a major concern. To address this issue, randomly oriented and aligned as-spun pHEMA nanofibrous scaffolds were first fabricated at speeds of 300 and 2000 rpm in this study, which were then post-treated using either a thermal or a freeze-drying method. In cell assays, human dermal fibroblasts (HDFs) adhered to the freeze-drying treated substrates at a significantly faster rate, whereas they had a higher cell growth rate on thermally-treated substrates. Results indicated that the structural properties of pHEMA nanofibrous scaffolds and subsequent cellular behaviors were largely dependent on post-treatment methods. Moreover, this study suggests that aligned pHEMA nanofibrous substrates tended to induce regular fibroblast orientation and unidirectionally oriented actin cytoskeletons over random pHEMA nanofibrous substrates. Such information has predictive power and provides insights into promising post-treatment methods for improving the properties of aligned pHEMA scaffolds for numerous tissue engineering applications.

36 MATERIALS SCIENCE↗

Enabling High-Temperature and High-Voltage Lithium-Ion Battery Performance through a Novel Cathode Surface-Targeted Additive

We report lithium-ion batteries (LIBs) are being used in locations and applications never imagined when they were first conceived. To enable this broad range of applications, it has become necessary for LIBs to be stable to an ever broader range of conditions, including temperature and energy. Unfortunately, while negative electrodes have received a great deal of focus in electrolyte development, stabilization of positive electrodes remains an elusive target. Here, we report a novel additive that shows the ability to protect positive electrodes against elevated temperatures and voltages. This additive can be used in small quantities, and its targeted behavior allows it to remain functional in complex electrolyte packages. This can prove an effective approach to targeting specific aspects of cell performance.

25 ENERGY STORAGE↗

Cooperative multivalent receptor binding promotes exposure of the SARS-CoV-2 fusion machinery core

The molecular events that permit the spike glycoprotein of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) to bind and enter cells are important to understand for both fundamental and therapeutic reasons. Spike proteins consist of S1 and S2 domains, which recognize angiotensin-converting enzyme 2 (ACE2) receptors and contain the viral fusion machinery, respectively. Ostensibly, the binding of spike trimers to ACE2 receptors promotes dissociation of the S1 domains and exposure of the fusion machinery, although the molecular details of this process have yet to be observed. We report the development of bottom-up coarse-grained (CG) models consistent with cryo-electron tomography data, and the use of CG molecular dynamics simulations to investigate viral binding and S2 core exposure. We show that spike trimers cooperatively bind to multiple ACE2 dimers at virion-cell interfaces in a manner distinct from binding between soluble proteins, which processively induces S1 dissociation. We also simulate possible variant behavior using perturbed CG models, and find that ACE2-induced S1 dissociation is primarily sensitive to conformational state populations and the extent of S1/S2 cleavage, rather than ACE2 binding affinity. These simulations reveal an important concerted interaction between spike trimers and ACE2 dimers that primes the virus for membrane fusion and entry.

59 BASIC BIOLOGICAL SCIENCES↗

Cooperative effect of local active stresses on the macroscopic contractility of elastic fiber networks

The collective action of actively contractile units embedded in elastic biopolymer networks plays a crucial role in regulating the network's macroscopic mechanical response. Here, in this study, we investigate how the macroscopic boundary stress in model elastic fiber networks depends on the number and nature of embedded contractile units, each exerting an isotropic force dipole, as well as on the bending stiffness of fibers. We find that the macroscopic stress increases nonlinearly with the number of dipoles due to mutual stiffening of initially soft, bending-dominated networks. Using effective medium theory, we relate this enhanced contractility to an increase in the effective average network coordination number due to constraints imposed by the force dipoles. By comparing three distinct force dipole models that differ in their local structures, we demonstrate that the specific manner in which an active unit constrains the network strongly influences the onset and nature of the stiffening transition. Our results highlight that not only the quantity but also the local geometry of force-generating units critically determines the macroscopic mechanical behavior. This framework provides a physical basis for understanding how biological systems—such as molecular motors in the cytoskeleton, or adherent cells in the extracellular matrix—can modulate network-scale nonlinear elastic properties through local tuning of active force-generating units.

Biological and medical sciences↗

Resistance drift in Ge 2 Sb 2 Te 5 phase change memory line cells at low temperatures and its response to photoexcitation

Resistance drift in amorphous Ge 2 Sb 2 Te 5 is experimentally characterized in melt-quenched line cells in the range of 300 K to 125 K and is observed to follow the previously reported power-law behavior with drift coefficients in the range of 0.07 to 0.11 in the dark, linearly decreasing with 1/kT. While these drift coefficients measured in the dark are similar to commonly observed drift coefficients (~0.1) at and above room temperature, measurements under light show a significantly lower drift coefficient (0.05 under illumination vs 0.09 in the dark at 150 K). Periodic on/off switching of light shows a sudden decrease/increase in resistance, attributed to photo-excited carriers, followed by a very slow response (~30 min at 150 K) attributed to contribution of electron traps and slow trap-to-trap charge exchanges. A device-level electronic model is used to relate these experimental findings to gradual charging of electron traps in amorphous Ge 2 Sb 2 Te 5 , which gives rise to growth of a potential barrier for holes in time and, hence, resistance drift.

42 ENGINEERING↗

The anisotropic nature of singlet fission in single crystalline organic semiconductors

The escalating global energy predicament implores for a revolutionary resolution—one that converts sunlight into electricity—holding the key to supreme conversion efficiency. This comprehensive review embarks on the exploration of the principle of generating multiple excitons per absorbed photon, a captivating concept that possesses the potential to redefine the fundamental confines of conversion efficiency, albeit its application remains limited in photovoltaic devices. At the nucleus of this phenomenon are two principal processes: multiple exciton generation (MEG) within quantum-confined environments, and singlet fission (SF) inside molecular crystals. The process of SF, characterized by the cleavage of a single photogenerated singlet exciton into two triplet excitons, holds promise to potentially amplify photon-to-electron conversion efficiency twofold, thereby laying the groundwork to challenge the detailed balance limit of solar cell efficiency. Our discourse primarily dissects the complex nature of SF in crystalline organic semiconductors, laying special emphasis on the anisotropic behavior of SF and the diffusion of the subsequent triplet excitons in single-crystalline polyacene organic semiconductors. We initiate this journey of discovery by elucidating the principles of MEG and SF, tracing their historical genesis, and scrutinizing the anisotropy of SF and the impact of quantum decoherence within the purview of functional mode electron transfer theory. We present an overview of prominent techniques deployed in investigating anisotropic SF in organic semiconductors, including femtosecond transient absorption microscopy and imaging as well as stimulated Raman scattering microscopies, and highlight recent breakthroughs linked with the anisotropic dimensions of Davydov splitting, Herzberg–Teller effects, SF, and triplet transport operations in single-crystalline polyacenes. Through this comprehensive analysis, our objective is to interweave the fundamental principles of anisotropic SF and triplet transport with the current frontiers of scientific discovery, providing inspiration and facilitating future ventures to harness the anisotropic attributes of organic semiconductor crystals in the design of pioneering photovoltaic and photonic devices.

Chemistry↗

Electronic, magnetic, and structural properties of V2CoAl: Experimental and computational study

Here, we present results of combined experimental and computations study of V2CoAl, a Heusler alloy that exhibits nearly perfect spin-polarization. Our calculations indicate that this material maintains a high degree of spin-polarization (over 90%) in the wide range of lattice parameters, except at the largest considered unit cell volume. The magnetic alignment of V2CoAl is ferrimagnetic, due to the antialignment of the magnetic moments of vanadium atoms in their two sublattices. The calculated total magnetic moment per formula unit is nearly integer at the optimal lattice parameter and at the smaller volumes of the unit cell, but it deviated from the integer values as the unit cell expands. This is consistent with the calculated variation in the degree of spin polarization with lattice constant. The expected ferrimagnetic behavior has been observed in the arc-melted V2CoAl sample, with a Curie temperature of about 80 K. However, the saturation magnetization is significantly smaller than the theoretical prediction of ∼2 μB/f.u., most likely due to the observed B2-type atomic disorder. The samples exhibit metallic electron transport across the measurement range of 2 K to 300 K.

Kharel, Parashu (ORCID:0000000171330718)↗

Determination of rutile transition metal oxide (110) surface terminations by scanning tunneling microscopy contrast reversal

The surfaces of rutile transition-metal oxides (TMO 2 ) are widely investigated for catalysis, photoelectrochemical solar cells, memristors, and supercapacitors, but their structures have remained controversial. Here we employ density functional theory to predict that a universal behavior of metallic TMO 2 surfaces, i.e., the stoichiometric TMO 2 surfaces, exhibit a contrast reversal in simulated scanning tunneling microscopy (STM) images at different scanning biases. The predictions are verified by experimental STM imaging of RuO 2 (110) surfaces and this feature is shown to enable accurate determinations of the TMO 2 (110) surface structures under various conditions. This research provides different insights into the electronic properties of TMO 2 (110) surfaces and offers an effective method to directly map the surface structure and point defects using bias-dependent STM.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Excitation spectrum and low-temperature magnetism in the disordered defect-fluorite Ho2⁢Zr2⁢O7

In this work, we report on the thermomagnetic characterization and crystalline-electric field (CEF) energy scheme of the disordered defect-fluorite Ho2⁢Zr2⁢O7. This structural phase is distinguished by the coexistence of magnetic frustration and extensive disorder, with Ho3+ and Zr4+ sharing randomly the same 4⁢𝑎 site with even 50% occupancy, and an average 1/8 oxygen vacancy per unit cell. AC magnetic susceptibility measurements performed on powder samples down to 0.5 K revealed signs of slowing spin dynamics without glassy behavior, including a frequency dependent peak at ∼1K. Yet, no evidence for long-range magnetic order is found down to 200 mK in the specific heat. Inelastic neutron scattering measurements show a weak, low-lying CEF excitation around 2 meV, accompanied by a broad level centered at 60 meV. To fit our observations, we propose an approach to account for structural disorder in the crystal-field splitting of the non-Kramers Ho3+. Our model provides an explanation to the broadening of the high-energy, single-ion excitations and suggests that the zirconate ground-state wavefunction has zero magnetic moment. Through the breaking of local symmetry, structural disorder enables the magnetic response observed in Ho2⁢Zr2⁢O7, allowing the mixing of low-lying states at finite temperatures. Finally, we show that this scenario is in good agreement with the bulk properties reported in this work.

Gardner, Jason [ORNL] (ORCID:0000000278234072)↗

Research on rechargeable oxygen electrodes

Studies were carried out on a number of factors which may influence the behavior of the platinum electrocatalyst of oxygen electrodes for use in rechargeable metal-oxygen batteries or hydrogen-oxygen fuel cells. The effects of pretreatments for various potentials and added ionic species, which could be present in such systems, were studied with reguard to: (1) the state of surface oxidation, (2) platinum dissolution, (3) the kinetics of oxygen evolution and reduction (including the role of hydrogen peroxide), and (4) changes in porous electrode structure. These studies were carried out on smooth platinum, platinized platinum, and Teflon-bonded platinum black electrodes in carefully purified electrolyte solutions. The main factors which appear to affect rechargeable oxygen electrode performance and life are: (1) the buildup of a refractory anodic layer on extended cycling, and (2) the dissolution of platinum.

Giner, J.↗

Dynamics of moisture diffusion through a partially liquid filled porous matrix.

Models for unsteady water transport in fuel cell configurations of Bacon-Pratt and Whitney type are derived. Tests with a specially constructed isothermal cell producing no water and order of magnitude analysis show that diffusion through the liquid alone cannot account for the observed behavior. An analytical solution which includes diffusion in both the liquid and the gas spaces of the matrix is in better agreement with the data than models which consider diffusion in either the liquid or in the gas phase alone.

Murty, B. G. K.↗

Convergence acceleration of implicit schemes in the presence of high aspect ratio grid cells

The performance of Navier-Stokes codes are influenced by several phenomena. For example, the robustness of the code may be compromised by the lack of grid resolution, by a need for more precise initial conditions or because all or part of the flowfield lies outside the flow regime in which the algorithm converges efficiently. A primary example of the latter effect is the presence of extended low Mach number and/or low Reynolds number regions which cause convergence deterioration of time marching algorithms. Recent research into this problem by several workers including the present authors has largely negated this difficulty through the introduction of time-derivative preconditioning. In the present paper, we employ the preconditioned algorithm to address convergence difficulties arising from sensitivity to grid stretching and high aspect ratio grid cells. Strong grid stretching is particularly characteristic of turbulent flow calculations where the grid must be refined very tightly in the dimension normal to the wall, without a similar refinement in the tangential direction. High aspect ratio grid cells also arise in problems that involve high aspect ratio domains such as combustor coolant channels. In both situations, the high aspect ratio cells can lead to extreme deterioration in convergence. It is the purpose of the present paper to address the reasons for this adverse response to grid stretching and to suggest methods for enhancing convergence under such circumstances. Numerical algorithms typically possess a maximum allowable or optimum value for the time step size, expressed in non-dimensional terms as a CFL number or vonNeumann number (VNN). In the presence of high aspect ratio cells, the smallest dimension of the grid cell controls the time step size causing it to be extremely small, which in turn results in the deterioration of convergence behavior. For explicit schemes, this time step limitation cannot be exceeded without violating stability restrictions of the scheme. On the other hand, for implicit schemes, which are typically unconditionally stable, there appears to be room for improvement through careful tailoring of the time step definition based on results of linear stability analyses. In the present paper, we focus on the central-differenced alternating direction implicit (ADI) scheme. The understanding garnered from this analyses can then be applied to other implicit schemes. In order to systematically study the effects of aspect ratio and the methods of mitigating the associated problems, we use a two pronged approach. We use stability analyses as a tool for predicting numerical convergence behavior and numerical experiments on simple model problems to verify predicted trends. Based on these analyses, we determine that efficient convergence may be obtained at all aspect ratios by getting a combination of things right. Primary among these are the proper definition of the time step size, proper selection of viscous preconditioner and the precise treatment of boundary conditions. These algorithmic improvements are then applied to a variety of test cases to demonstrate uniform convergence at all aspect ratios.

Buelow, B. E. O.↗

Robust Multigrid Smoothers for Three Dimensional Elliptic Equations with Strong Anisotropies

We discuss the behavior of several plane relaxation methods as multigrid smoothers for the solution of a discrete anisotropic elliptic model problem on cell-centered grids. The methods compared are plane Jacobi with damping, plane Jacobi with partial damping, plane Gauss-Seidel, plane zebra Gauss-Seidel, and line Gauss-Seidel. Based on numerical experiments and local mode analysis, we compare the smoothing factor of the different methods in the presence of strong anisotropies. A four-color Gauss-Seidel method is found to have the best numerical and architectural properties of the methods considered in the present work. Although alternating direction plane relaxation schemes are simpler and more robust than other approaches, they are not currently used in industrial and production codes because they require the solution of a two-dimensional problem for each plane in each direction. We verify the theoretical predictions of Thole and Trottenberg that an exact solution of each plane is not necessary and that a single two-dimensional multigrid cycle gives the same result as an exact solution, in much less execution time. Parallelization of the two-dimensional multigrid cycles, the kernel of the three-dimensional implicit solver, is also discussed. Alternating-plane smoothers are found to be highly efficient multigrid smoothers for anisotropic elliptic problems.

Llorente, Ignacio M.↗

The Study of Leukocyte Functions in a Rotating Wall Vessel

The objective of this study was to investigate the behavior of leukocytes under free-fall conditions in a rotating wall vessel. In such a vessel, the tendency of a cell to fall in response to gravity is opposed by the rotation of the vessel and the culture medium within, keeping the cells in suspension without fluid shear. Previous reports indicated that such functions as lymphocyte migration through collagen matrix or monocyte cytokine secretion are altered under these conditions, and these changes correlate with similar functional defects of cultured cells seen during spaceflight.

Trial, JoAnn↗

BOREAS HYD-8 DEM Data Over the NSA-MSA and SSA-MSA in the UTM Projection

The BOREAS HYD-8 team focused on describing the scaling behavior of water and carbon flux processes at local and regional scales. These DEMs were produced from digitized contours at a cell resolution of 100 meters. Vector contours of the area were used as input to a software package that interpolates between contours to create a DEM representing the terrain surface. The vector contours had a contour interval of 25 feet. The data cover the BOREAS MSAs of the SSA and NSA and are given in a UTM map projection. Most of the elevation data from which the DEM was produced were collected in the 1970s or 1980s. The data are stored in binary, image format files. The data files are available on a CD-ROM (see document number 20010000884) or from the Oak Ridge National Laboratory (ORNL) Distributed Active Archive Center (DAAC).

Wang, Xue-Wen↗

A Gravity-Responsive Time-Keeping Protein of the Plant and Animal Cell Surface

The hypothesis under investigation was that a ubiquinol (NADH) oxidase protein of the cell surface with protein disulfide-thiol interchange activity (= NOX protein) is a plant and animal time-keeping ultradian (period of less than 24 h) driver of both cell enlargement and the biological clock that responds to gravity. Despite considerable work in a large number of laboratories spanning several decades, this is, to my knowledge, our work is the first demonstration of a time-keeping biochemical reaction that is both gravity-responsive and growth-related and that has been shown to determine circadian periodicity. As such, the NOX protein may represent both the long-sought biological gravity receptor and the core oscillator of the cellular biological clock. Completed studies have resulted in 12 publications and two issued NASA-owned patents of the clock activity. The gravity response and autoentrainment were characterized in cultured mammalian cells and in two plant systems together with entrainment by light and small molecules (melatonin). The molecular basis of the oscillatory behavior was investigated using spectroscopic methods (Fourier transform infrared and circular dichroism) and high resolution electron microscopy. We have also applied these findings to an understanding of the response to hypergravity. Statistical methods for analysis of time series phenomena were developed (Foster et al., 2003).

Morre, D. James↗

MAC/GMC Code Enhanced for Coupled Electromagnetothermoelastic Analysis of Smart Composites

Intelligent materials are those that exhibit coupling between their electromagnetic response and their thermomechanical response. This coupling allows smart materials to react mechanically (e.g., an induced displacement) to applied electrical or magnetic fields (for instance). These materials find many important applications in sensors, actuators, and transducers. Recently interest has arisen in the development of smart composites that are formed via the combination of two or more phases, one or more of which is a smart material. To design with and utilize smart composites, designers need theories that predict the coupled smart behavior of these materials from the electromagnetothermoelastic properties of the individual phases. The micromechanics model known as the generalized method of cells (GMC) has recently been extended to provide this important capability. This coupled electromagnetothermoelastic theory has recently been incorporated within NASA Glenn Research Center's Micromechanics Analysis Code with Generalized Method of Cells (MAC/GMC). This software package is user friendly and has many additional features that render it useful as a design and analysis tool for composite materials in general, and with its new capabilities, for smart composites as well.

Bednarcyk, Brett A.↗