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At least 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Quantification of stromal vascular cell mechanics with a linear cell monolayer rheometer

Over the past few decades researchers have developed a variety of methods for measuring the mechanical properties of whole cells, including traction force microscopy, atomic force microscopy (AFM), and single-cell tensile testing. Though each of these techniques provides insight into cell mechanics, most also involve some nonideal conditions for acquiring live cell data, such as probing only one portion of a cell at a time, or placing the cell in a nonrepresentative geometry during testing. In the present work, we describe the development of a linear cell monolayer rheometer (LCMR) and its application to measure the mechanics of a live, confluent monolayer of stromal vascular cells. In the LCMR, a monolayer of cells is contacted on both top and bottom by two collagen-coated plates and allowed to adhere. The top plate then shears the monolayer by stepping forward to induce a predetermined step strain, while a force transducer attached to the top plate collects stress information. The stress and strain data are then used to determine the maximum relaxation modulus recorded after step-strain, G{sub r}{sup 0}, referred to as the zero-time relaxation modulus of the cell monolayer. The present study validates the ability of the LCMR to quantify cell mechanics by measuring the change in G{sub r}{sup 0} of a confluent cell monolayer upon the selective inhibition of three major cytoskeletal components (actin microfilaments, vimentin intermediate filaments, and microtubules). The LCMR results indicate that both actin- and vimentin-deficient cells had ∼50% lower G{sub r}{sup 0} values than wild-type, whereas tubulin deficiency resulted in ∼100% higher G{sub r}{sup 0} values. These findings constitute the first use of a cell monolayer rheometer to quantitatively distinguish the roles of different cytoskeletal elements in maintaining cell stiffness and structure. Significantly, they are consistent with results obtained using single-cell mechanical testing methods, suggesting that the rheology-based LCMR technique may be a useful tool for rapid analysis of cell mechanics by shearing an entire cell monolayer.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Magnetic Properties and Electronic Structure of Co/Zr Multilayers

We investigate the magnetic and electronic properties of Co/Zr multilayers with an emphasis on the interfacial effects. The saturation magnetization, coercivity, and uniaxial anisotropy depend significantly on Co thickness. Spin-wave resonance modes were observed, and the change of resonant field as a function of mode number (n) obeys the so-called n{sup 2} law. The interlayer coupling constant was determined. The electronic properties of the interfacial alloys were studied using the WIEN2k code, employing the density functional theory. Calculations describe satisfactorily the observed magnetic behaviour. The influence of pressure on the magnetic properties of the interfacial Co{sub 1−x}Zr{sub x} alloys was investigated in which we demonstrate that the ferromagnetism is altered by pressure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Integrating helicoid channels for passive control of fiber alignment in direct-write 3D printing

3D printing of fiber-reinforced composites has been receiving increasing attention as an efficient additive approach enabling lightweight, functional, and high-performance components required for industrial applications. The properties of fiber composites significantly depend on internal microstructures, including fiber orientation, distribution, and degree of alignment. Although multiple strategies have been introduced for controlling the fiber composites microstructures, these strategies are mostly active approaches relying on additional control of mechatronics parts, external forces, or intentionally introduced unstable flows inside narrow nozzles. These methods suffer from higher risk of nozzle clogging and requiring extra parts in 3D printing. Here, we introduce helicoid channels into extrusion system as a passive approach to control the fiber alignment without any additional moving parts in direct-write 3D printing. The helicoid channels automatically guide the composite inks and align fibers before flowing into narrow nozzle space, avoiding clogging and improving printability. The analyses indicate that both helicoid surface to volume ratio and helix angle affect the pre-alignment of fibers, leading to tunable mechanical properties of printed fiber-reinforced composites with increased stiffness and strength up to 77.6% and 47.8%, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Tribological properties of PDA + PTFE coating in oil-lubricated condition

In this work the tribological properties of 45 ± 2 μm-thick polytetrafluoroethylene (PTFE) and polydopamine (PDA) + PTFE coatings in oil-lubricated conditions were investigated under a normal load of 10 N and a linear reciprocating speed of 0.1 m/s. Both the PTFE and the PDA + PTFE coatings were deposited using an in-house spray-coating method. The PDA + PTFE coating was five times more durable compared to the PTFE coating in oil-lubricated conditions. Both PTFE and PDA + PTFE coatings showed lower COF in oil-lubricated conditions than in dry conditions. The nanomechanical properties measured by PeakForce Quantitative Nanomechanical (PFQNM) characterization method showed an increase in Young’s modulus and adhesion force for the PDA + PTFE coatings compared to the PTFE coatings. Chemical analysis showed that the cross-linking between PDA and PTFE polymer chains occurred during the high-temperature sintering procedure. Finally, the higher adhesion of PDA + PTFE coating to the cast iron substrate and the stronger cohesion due to the cross-linking between PDA and PTFE contributed to the higher durability of the PDA + PTFE composite coatings.

36 MATERIALS SCIENCE↗
DOE OSTI2012

A molecular dynamics investigation on the crizotinib resistance mechanism of C1156Y mutation in ALK

Highlights: Black-Right-Pointing-Pointer The study revealed the detailed resistance mechanism of the non-active mutation C1156Y in ALK. Black-Right-Pointing-Pointer C1156Y leads to crizotinib displacement and conformational changes in the binding cavity. Black-Right-Pointing-Pointer The conformations cause a decline in the vdW and electrostatic energy between crizotinib and ALK. -- Abstract: Crizotinib is an anaplastic lymphoma kinase (ALK) inhibitor that has recently been approved in the US for the treatment of non-small cell lung carcinoma (NSCLC). Despite its outstanding safety and efficacy, several resistant mutations against crizotinib have been detected in the treatment of NSCLC. However, in contrast to the widely accepted mechanism of steric hindrance by mutations at the active site, the mechanism by which the C1156Y non-active site mutation confers resistance against crizotinib remains unclear. In the present study, the resistance mechanism of C1156Y in ALK was investigated using molecular dynamics simulations. The results suggest that despite the non-active site mutation, C1156Y causes the dislocation of crizotinib as well as the indirect conformational changes in the binding cavity, which results in a marked decrease in the van der Waals and electrostatic interactions between crizotinib and ALK. The obtained results provide a detailed explanation of the resistance caused by C1156Y and may give a vital clue for the design of drugs to combat crizotinib resistance.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2012

MP-Pic simulation of CFB riser with EMMS-based drag model

MP-PIC (multi-phase particle in cell) method combined with the EMMS (energy minimization multi- scale) drag force model was implemented with the open source program MFIX to simulate the gas–solid flows in CFB (circulatingfluidizedbed) risers. Calculated solid flux by the EMMS drag agrees well with the experimental value; while the traditional homogeneous drag over-predicts this value. EMMS drag force model can also predict the macro-and meso-scale structures. Quantitative comparison of the results by the EMMS drag force model and the experimental measurements show high accuracy of the model. The effects of the number of particles per parcel and wall conditions on the simulation results have also been investigated in the paper. This work proved that MP-PIC combined with the EMMS drag model can successfully simulate the fluidized flows in CFB risers and it serves as a candidate to realize real-time simulation of industrial processes in the future.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

A dosimetric comparison of whole-lung treatment techniques in the pediatric population

To demonstrate the dosimetric advantages and disadvantages of standard anteroposterior-posteroanterior (S-AP/PA{sub AAA}), inverse-planned AP/PA (IP-AP/PA) and volumetry-modulated arc (VMAT) radiotherapies in the treatment of children undergoing whole-lung irradiation. Each technique was evaluated by means of target coverage and normal tissue sparing, including data regarding low doses. A historical approach with and without tissue heterogeneity corrections is also demonstrated. Computed tomography (CT) scans of 10 children scanned from the neck to the reproductive organs were used. For each scan, 6 plans were created: (1) S-AP/PA{sub AAA} using the anisotropic analytical algorithm (AAA), (2) IP-AP/PA, (3) VMAT, (4) S-AP/PA{sub NONE} without heterogeneity corrections, (5) S-AP/PA{sub PB} using the Pencil-Beam algorithm and enforcing monitor units from technique 4, and (6) S-AP/PA{sub AAA[FM]} using AAA and forcing fixed monitor units. The first 3 plans compare modern methods and were evaluated based on target coverage and normal tissue sparing. Body maximum and lower body doses (50% and 30%) were also analyzed. Plans 4 to 6 provide a historic view on the progression of heterogeneity algorithms and elucidate what was actually delivered in the past. Averages of each comparison parameter were calculated for all techniques. The S-AP/PA{sub AAA} technique resulted in superior target coverage but had the highest maximum dose to every normal tissue structure. The IP-AP/PA technique provided the lowest dose to the esophagus, stomach, and lower body doses. VMAT excelled at body maximum dose and maximum doses to the heart, spine, and spleen, but resulted in the highest dose in the 30% body range. It was, however, superior to the S-AP/PA{sub AAA} approach in the 50% range. Each approach has strengths and weaknesses thus associated. Techniques may be selected on a case-by-case basis and by physician preference of target coverage vs normal tissue sparing.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2020

Monte Carlo simulations for understanding the transport properties of metallic nanowires

We report the conductance calculation of metallic nanowires of different metals under the application of a tensile force. The elongation induced by the tensile force was simulated by means of the canonical Monte Carlo method combined with the embedded atom method to compute the energy of the system. We studied nanowires composed of Ag, Au, Pt and Cu. The conductance was calculated by means of the Landauer formula and the non-equilibrium Green function formalism. As previously verified experimentally and using other simulation techniques, the conductance is quantized. In addition to this, we have found that there is a strong correlation between the magnitude of the conductance and the width of the nanowire at its thinnest point. Conductance histograms were analyzed for all the different metals.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Off-Lattice Markov Chain Monte Carlo Simulations of Mechanically Driven Polymers

Here, we develop off-lattice simulations of semiflexible polymer chains subjected to applied mechanical forces by using Markov Chain Monte Carlo. Our approach models the polymer as a chain of fixed length bonds, with configurations updated through adaptive nonlocal Monte Carlo moves. This proposed method enables precise calculation of a polymer’s response to a wide range of mechanical forces, which traditional on-lattice models cannot achieve. Our approach has shown excellent agreement with theoretical predictions of persistence length and end-to-end distance in quiescent states as well as stretching distances under tension. Moreover, our model eliminates the orientational bias present in on-lattice models, which significantly impacts calculations such as the scattering function, a crucial technique for revealing the polymer conformation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Using Neural Network Force Fields to Ascertain the Quality of Ab Initio Simulations of Liquid Water

Accurately simulating the properties of bulk water, despite the apparent simplicity of the molecule, is still a challenge. In order to fully understand and reproduce its complex phase diagram, it is necessary to perform simulations at the ab initio level, including quantum mechanical effects both for electrons and nuclei. This comes at a high computational cost, given that the structural and dynamical properties tend to require long timescales and large simulation cells. In this work, we evaluate the errors that density functional theory (DFT)-based simulations routinely incur into due time- and size-scale limitations. These errors are evaluated using neural-network-trained force fields that are accurate at the level of DFT methods. We compare different exchange and correlation potentials for properties of bulk water that require large timescales. Here we show that structural properties are less dependent on the system size and that dynamical properties such as the diffusion coefficient have a strong dependence on the simulation size and timescale. Our results facilitate comparisons of DFT-based simulation results with experiments and offer a path to discriminate between model and convergence errors in these simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Constraining Data Mining with Physical Models: Voltage- and Oxygen Pressure-Dependent Transport in Multiferroic Nanostructures

Development of new generation electronic devices requires understanding and controlling the electronic transport in ferroic, magnetic, and optical materials, which is hampered by two factors. First, the complications of working at the nanoscale, where interfaces, grain boundaries, defects, and so forth, dictate the macroscopic characteristics. Second, the convolution of the response signals stemming from the fact that several physical processes may be activated simultaneously. Here, we present a method of solving these challenges via a combination of atomic force microscopy and data mining analysis techniques. Rational selection of the latter allows application of physical constraints and enables direct interpretation of the statistically significant behaviors in the framework of the chosen physical model, thus distilling physical meaning out of raw data. We demonstrate our approach with an example of deconvolution of complex transport behavior in a bismuth ferrite–cobalt ferrite nanocomposite in ambient and ultrahigh vacuum environments. Measured signal is apportioned into four electronic transport patterns, showing different dependence on partial oxygen and water vapor pressure. These patterns are described in terms of Ohmic conductance and Schottky emission models in the light of surface electrochemistry. Finally and furthermore, deep data analysis allows extraction of local dopant concentrations and barrier heights empowering our understanding of the underlying dynamic mechanisms of resistive switching.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Cross-Scale Molecular Analysis of Chemical Heterogeneity in Shale Rocks

The organic and mineralogical heterogeneity in shale at micrometer and nanometer spatial scales contributes to the quality of gas reserves, gas flow mechanisms and gas production. Here, we demonstrate two molecular imaging approaches based on infrared spectroscopy to obtain mineral and kerogen information at these mesoscale spatial resolutions in large-sized shale rock samples. The first method is a modified microscopic attenuated total reflectance measurement that utilizes a large germanium hemisphere combined with a focal plane array detector to rapidly capture chemical images of shale rock surfaces spanning hundreds of micrometers with micrometer spatial resolution. The second method, synchrotron infrared nano-spectroscopy, utilizes a metallic atomic force microscope tip to obtain chemical images of micrometer dimensions but with nanometer spatial resolution. This chemically "deconvoluted" imaging at the nano-pore scale is then used to build a machine learning model to generate a molecular distribution map across scales with a spatial span of 1000 times, which enables high-throughput geochemical characterization in greater details across the nano-pore and micro-grain scales and allows us to identify co-localization of mineral phases with chemically distinct organics and even with gas phase sorbents. Finally, this characterization is fundamental to understand mineral and organic compositions affecting the behavior of shales.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2012

Fast scanning mode and its realization in a scanning acoustic microscope

The scanning speed of the two-dimensional stage dominates the efficiency of mechanical scanning measurement systems. This paper focused on a detailed scanning time analysis of conventional raster and spiral scan modes and then proposed two fast alternative scanning modes. Performed on a self-developed scanning acoustic microscope (SAM), the measured images obtained by using the conventional scan mode and fast scan modes are compared. The total scanning time is reduced by 29% of the two proposed fast scan modes. It will offer a better solution for high speed scanning without sacrificing the system stability, and will not introduce additional difficulties to the configuration of scanning measurement systems. They can be easily applied to the mechanical scanning measuring systems with different driving actuators such as piezoelectric, linear motor, dc motor, and so on. The proposed fast raster and square spiral scan modes are realized in SAM, but not specially designed for it. Therefore, they have universal adaptability and can be applied to other scanning measurement systems with two-dimensional mechanical scanning stages, such as atomic force microscope or scanning tunneling microscope.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

First-principles DFT+U modeling of defect behaviors in anti-ferromagnetic uranium mononitride

A series of point defects in uranium mononitride (UN) have been studied by first-principles DFT+U calculations. The influence of intrinsic defects on the properties of UN was explored by considering the anti-ferromagnetic (AFM) order along the [001] direction. Our results show that all the point defects lead to obvious volume swelling of UN crystal. Energetically, the interstitial nitrogen defect is the most favorable one among single-point defects in UN crystal with the formation energy of 4.539 eV, while the N-Frenkel pair becomes the most preferable one among double-point defects. The AFM order induces obvious electron spin polarization of uranium towards neighboring uranium atoms with opposite spin orientations in UN crystal.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2014

Magnetocrystalline anisotropy of the Fe-sublattice in Y{sub 2}Fe{sub 14}B systems

To reveal the role of Fe sublattice in the coercivity of R{sub 2}Fe{sub 14}B, we investigated the origin of perpendicular magnetocrystalline anisotropy (MCA) of Y{sub 2}Fe{sub 14}B using first-principles density-functional calculations. We found that the perpendicular MCA of Y{sub 2}Fe{sub 14}B arises predominantly from Fe sites with higher symmetry (16k{sub 1,2} and 8j{sub 1,2}). On the other hand, the Fe(4c) sites show a significant contribution to the in-plane MCA. This can be attributed to the localized character of Fe(4c)-d orbitals in R{sub 2}Fe{sub 14}B. Furthermore, the MCA energy of Y{sub 2}Fe{sub 14}B increases as the number of valence electrons increases within the rigid band model, indicating that the partial substitution of Fe by Co can enhance the MCA energy of Y{sub 2}Fe{sub 14}B.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Initial and secondary oxidation products on the Si(111)-(7 × 7) surface identified by atomic force microscopy and first principles calculations

We investigate the initial and secondary oxidation products on the Si(111)-(7 × 7) surface at room-temperature using atomic force microscopy (AFM) and density functional theory calculations. At the initial oxidation stages, we find that there are two types of bright spots in AFM images. One of them is identified as a Si adatom with one O atom inserted into one of the backbonds, while the other is ascribed to a Si adatom with two inserted O atoms. We observe that the latter one turns into the secondary oxidation product by a further coming O{sub 2} molecule, which appears as a more protruded bright spot. The atomic configuration of this product is identified as Si adatom whose top and all three backbonds make bonds with O atoms. The appearances of initial and secondary oxidation products are imaged as bright and dark sites by scanning tunneling microscopy, respectively. It is revealed that AFM gives us the topographic information close to the real atomic corrugation of adsorbed structures on the semiconductor surfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Investigation on synchronization of the offset printing process for fine patterning and precision overlay

Offset printing processes are promising candidates for producing printed electronics due to their capacity for fine patterning and suitability for mass production. To print high-resolution patterns with good overlay using offset printing, the velocities of two contact surfaces, which ink is transferred between, should be synchronized perfectly. However, an exact velocity of the contact surfaces is unknown due to several imperfections, including tolerances, blanket swelling, and velocity ripple, which prevents the system from being operated in the synchronized condition. In this paper, a novel method of measurement based on the sticking model of friction force was proposed to determine the best synchronized condition, i.e., the condition in which the rate of synchronization error is minimized. It was verified by experiment that the friction force can accurately represent the rate of synchronization error. Based on the measurement results of the synchronization error, the allowable margin of synchronization error when printing high-resolution patterns was investigated experimentally using reverse offset printing. There is a region where the patterning performance is unchanged even though the synchronization error is varied, and this may be viewed as indirect evidence that printability performance is secured when there is no slip at the contact interface. To understand what happens at the contact surfaces during ink transfer, the deformation model of the blanket's surface was developed. The model estimates how much deformation on the blanket's surface can be borne by the synchronization error when there is no slip at the contact interface. In addition, the model shows that the synchronization error results in scale variation in the machine direction (MD), which means that the printing registration in the MD can be adjusted actively by controlling the synchronization if there is a sufficient margin of synchronization error to guarantee printability. The effect of synchronization on the printing registration was verified experimentally using gravure offset printing. The variations in synchronization result in the differences in the MD scale, and the measured MD scale matches exactly with the modeled MD scale.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗