Designing Free Energy Surfaces That Match Experimental Data with Metadynamics

DOE PAGES

White, Andrew D.; Dama, James F.; Voth, Gregory A.

2015-04-30

Creating models that are consistent with experimental data is essential in molecular modeling. This is often done by iteratively tuning the molecular force field of a simulation to match experimental data. An alternative method is to bias a simulation, leading to a hybrid model composed of the original force field and biasing terms. Previously we introduced such a method called experiment directed simulation (EDS). EDS minimally biases simulations to match average values. We also introduce a new method called experiment directed metadynamics (EDM) that creates minimal biases for matching entire free energy surfaces such as radial distribution functions and phi/psimore » angle free energies. It is also possible with EDM to create a tunable mixture of the experimental data and free energy of the unbiased ensemble with explicit ratios. EDM can be proven to be convergent, and we also present proof, via a maximum entropy argument, that the final bias is minimal and unique. Examples of its use are given in the construction of ensembles that follow a desired free energy. Finally, the example systems studied include a Lennard-Jones fluid made to match a radial distribution function, an atomistic model augmented with bioinformatics data, and a three-component electrolyte solution where ab initio simulation data is used to improve a classical empirical model.« less

Designing free energy surfaces that match experimental data with metadynamics.

PubMed

White, Andrew D; Dama, James F; Voth, Gregory A

2015-06-09

Creating models that are consistent with experimental data is essential in molecular modeling. This is often done by iteratively tuning the molecular force field of a simulation to match experimental data. An alternative method is to bias a simulation, leading to a hybrid model composed of the original force field and biasing terms. We previously introduced such a method called experiment directed simulation (EDS). EDS minimally biases simulations to match average values. In this work, we introduce a new method called experiment directed metadynamics (EDM) that creates minimal biases for matching entire free energy surfaces such as radial distribution functions and phi/psi angle free energies. It is also possible with EDM to create a tunable mixture of the experimental data and free energy of the unbiased ensemble with explicit ratios. EDM can be proven to be convergent, and we also present proof, via a maximum entropy argument, that the final bias is minimal and unique. Examples of its use are given in the construction of ensembles that follow a desired free energy. The example systems studied include a Lennard-Jones fluid made to match a radial distribution function, an atomistic model augmented with bioinformatics data, and a three-component electrolyte solution where ab initio simulation data is used to improve a classical empirical model.

Atomic and molecular oxygen adsorbed on (111) transition metal surfaces: Cu and Ni

NASA Astrophysics Data System (ADS)

López-Moreno, S.; Romero, A. H.

2015-04-01

Density functional theory is used to investigate the reaction of oxygen with clean copper and nickel [111]-surfaces. We study several alternative adsorption sites for atomic and molecular oxygen on both surfaces. The minimal energy geometries and adsorption energies are in good agreement with previous theoretical studies and experimental data. From all considered adsorption sites, we found a new O2 molecular precursor with two possible dissociation paths on the Cu(111) surface. Cross barrier energies for the molecular oxygen dissociation have been calculated by using the climbing image nudge elastic band method, and direct comparison with experimental results is performed. Finally, the structural changes and adsorption energies of oxygen adsorbed on surface when there is a vacancy nearby the adsorption site are also considered.

Atomic and molecular oxygen adsorbed on (111) transition metal surfaces: Cu and Ni.

PubMed

López-Moreno, S; Romero, A H

2015-04-21

Density functional theory is used to investigate the reaction of oxygen with clean copper and nickel [111]-surfaces. We study several alternative adsorption sites for atomic and molecular oxygen on both surfaces. The minimal energy geometries and adsorption energies are in good agreement with previous theoretical studies and experimental data. From all considered adsorption sites, we found a new O2 molecular precursor with two possible dissociation paths on the Cu(111) surface. Cross barrier energies for the molecular oxygen dissociation have been calculated by using the climbing image nudge elastic band method, and direct comparison with experimental results is performed. Finally, the structural changes and adsorption energies of oxygen adsorbed on surface when there is a vacancy nearby the adsorption site are also considered.

Harnessing surface plasmons for solar energy conversion

NASA Technical Reports Server (NTRS)

Anderson, L. M.

1983-01-01

NASA research on the feasibility of solar-energy conversion using surface plasmons is reviewed, with a focus on inelastic-tunnel-diode techniques for power extraction. The need for more efficient solar converters for planned space missions is indicated, and it is shown that a device with 50-percent efficiency could cost up to 40 times as much per sq cm as current Si cells and still be competitive. The parallel-processing approach using broadband carriers and tunable diodes is explained, and the physics of surface plasmons on metal surfaces is outlined. Technical problems being addressed include phase-matching sunlight to surface plasmons, minimizing ohmic losses and reradiation in energy transport, coupling into the tunnels by mode conversion, and gaining an understanding of the tunnel-diode energy-conversion process. Diagrams illustrating the design concepts are provided.

Topology and Singularities in Cosmological Spacetimes Obeying the Null Energy Condition

NASA Astrophysics Data System (ADS)

Galloway, Gregory J.; Ling, Eric

2018-06-01

We consider globally hyperbolic spacetimes with compact Cauchy surfaces in a setting compatible with the presence of a positive cosmological constant. More specifically, for 3 + 1 dimensional spacetimes which satisfy the null energy condition and contain a future expanding compact Cauchy surface, we establish a precise connection between the topology of the Cauchy surfaces and the occurrence of past singularities. In addition to the Penrose singularity theorem, the proof makes use of some recent advances in the topology of 3-manifolds and of certain fundamental existence results for minimal surfaces.

Accelerating atomic structure search with cluster regularization

NASA Astrophysics Data System (ADS)

Sørensen, K. H.; Jørgensen, M. S.; Bruix, A.; Hammer, B.

2018-06-01

We present a method for accelerating the global structure optimization of atomic compounds. The method is demonstrated to speed up the finding of the anatase TiO2(001)-(1 × 4) surface reconstruction within a density functional tight-binding theory framework using an evolutionary algorithm. As a key element of the method, we use unsupervised machine learning techniques to categorize atoms present in a diverse set of partially disordered surface structures into clusters of atoms having similar local atomic environments. Analysis of more than 1000 different structures shows that the total energy of the structures correlates with the summed distances of the atomic environments to their respective cluster centers in feature space, where the sum runs over all atoms in each structure. Our method is formulated as a gradient based minimization of this summed cluster distance for a given structure and alternates with a standard gradient based energy minimization. While the latter minimization ensures local relaxation within a given energy basin, the former enables escapes from meta-stable basins and hence increases the overall performance of the global optimization.

Theoretical considerations of soil retention. [dirtying of solar energy devices

NASA Technical Reports Server (NTRS)

Cuddihy, E. F.

1980-01-01

The performance of solar energy devices is adversely affected by surface soiling, and generally, the loss of performance increases with increases in the quantity of soil retained on their surfaces. To minimize performance losses caused by soiling, solar devices should not only be deployed in low soiling geographical areas, but employ surfaces or surfacing materials having low affinity for soil retention, maximum susceptibility to be naturally cleaned by wind, rain and snow, and to be readily cleanable by simple and inexpensive maintenance cleaning techniques. This article describes known and postulated mechanisms of soil retention on surfaces, and infers from these mechanisms that low soiling and easily cleanable surfaces should have low surface energy, and be hard, smooth, hydrophobic and chemically clean of sticky materials and water soluble salts.

Walking on a moving surface: energy-optimal walking motions on a shaky bridge and a shaking treadmill can reduce energy costs below normal.

PubMed

Joshi, Varun; Srinivasan, Manoj

2015-02-08

Understanding how humans walk on a surface that can move might provide insights into, for instance, whether walking humans prioritize energy use or stability. Here, motivated by the famous human-driven oscillations observed in the London Millennium Bridge, we introduce a minimal mathematical model of a biped, walking on a platform (bridge or treadmill) capable of lateral movement. This biped model consists of a point-mass upper body with legs that can exert force and perform mechanical work on the upper body. Using numerical optimization, we obtain energy-optimal walking motions for this biped, deriving the periodic body and platform motions that minimize a simple metabolic energy cost. When the platform has an externally imposed sinusoidal displacement of appropriate frequency and amplitude, we predict that body motion entrained to platform motion consumes less energy than walking on a fixed surface. When the platform has finite inertia, a mass- spring-damper with similar parameters to the Millennium Bridge, we show that the optimal biped walking motion sustains a large lateral platform oscillation when sufficiently many people walk on the bridge. Here, the biped model reduces walking metabolic cost by storing and recovering energy from the platform, demonstrating energy benefits for two features observed for walking on the Millennium Bridge: crowd synchrony and large lateral oscillations.

Walking on a moving surface: energy-optimal walking motions on a shaky bridge and a shaking treadmill can reduce energy costs below normal

PubMed Central

Joshi, Varun; Srinivasan, Manoj

2015-01-01

Understanding how humans walk on a surface that can move might provide insights into, for instance, whether walking humans prioritize energy use or stability. Here, motivated by the famous human-driven oscillations observed in the London Millennium Bridge, we introduce a minimal mathematical model of a biped, walking on a platform (bridge or treadmill) capable of lateral movement. This biped model consists of a point-mass upper body with legs that can exert force and perform mechanical work on the upper body. Using numerical optimization, we obtain energy-optimal walking motions for this biped, deriving the periodic body and platform motions that minimize a simple metabolic energy cost. When the platform has an externally imposed sinusoidal displacement of appropriate frequency and amplitude, we predict that body motion entrained to platform motion consumes less energy than walking on a fixed surface. When the platform has finite inertia, a mass- spring-damper with similar parameters to the Millennium Bridge, we show that the optimal biped walking motion sustains a large lateral platform oscillation when sufficiently many people walk on the bridge. Here, the biped model reduces walking metabolic cost by storing and recovering energy from the platform, demonstrating energy benefits for two features observed for walking on the Millennium Bridge: crowd synchrony and large lateral oscillations. PMID:25663810

Quadratic String Method for Locating Instantons in Tunneling Splitting Calculations.

PubMed

Cvitaš, Marko T

2018-03-13

The ring-polymer instanton (RPI) method is an efficient technique for calculating approximate tunneling splittings in high-dimensional molecular systems. In the RPI method, tunneling splitting is evaluated from the properties of the minimum action path (MAP) connecting the symmetric wells, whereby the extensive sampling of the full potential energy surface of the exact quantum-dynamics methods is avoided. Nevertheless, the search for the MAP is usually the most time-consuming step in the standard numerical procedures. Recently, nudged elastic band (NEB) and string methods, originaly developed for locating minimum energy paths (MEPs), were adapted for the purpose of MAP finding with great efficiency gains [ J. Chem. Theory Comput. 2016 , 12 , 787 ]. In this work, we develop a new quadratic string method for locating instantons. The Euclidean action is minimized by propagating the initial guess (a path connecting two wells) over the quadratic potential energy surface approximated by means of updated Hessians. This allows the algorithm to take many minimization steps between the potential/gradient calls with further reductions in the computational effort, exploiting the smoothness of potential energy surface. The approach is general, as it uses Cartesian coordinates, and widely applicable, with computational effort of finding the instanton usually lower than that of determining the MEP. It can be combined with expensive potential energy surfaces or on-the-fly electronic-structure methods to explore a wide variety of molecular systems.

Utilization of Optimization for Design of Morphing Wing Structures for Enhanced Flight

NASA Astrophysics Data System (ADS)

Detrick, Matthew Scott

Conventional aircraft control surfaces constrain maneuverability. This work is a comprehensive study that looks at both smart material and conventional actuation methods to achieve wing twist to potentially improve flight capability using minimal actuation energy while allowing minimal wing deformation under aerodynamic loading. A continuous wing is used in order to reduce drag while allowing the aircraft to more closely approximate the wing deformation used by birds while loitering. The morphing wing for this work consists of a skin supported by an underlying truss structure whose goal is to achieve a given roll moment using less actuation energy than conventional control surfaces. A structural optimization code has been written in order to achieve minimal wing deformation under aerodynamic loading while allowing wing twist under actuation. The multi-objective cost function for the optimization consists of terms that ensure small deformation under aerodynamic loading, small change in airfoil shape during wing twist, a linear variation of wing twist along the length of the wing, small deviation from the desired wing twist, minimal number of truss members, minimal wing weight, and minimal actuation energy. Hydraulic cylinders and a two member linkage driven by a DC motor are tested separately to provide actuation. Since the goal of the current work is simply to provide a roll moment, only one actuator is implemented along the wing span. Optimization is also used to find the best location within the truss structure for the actuator. The active structure produced by optimization is then compared to simulated and experimental results from other researchers as well as characteristics of conventional aircraft.

Dynamics of solid thin-film dewetting in the silicon-on-insulator system

NASA Astrophysics Data System (ADS)

Bussmann, E.; Cheynis, F.; Leroy, F.; Müller, P.; Pierre-Louis, O.

2011-04-01

Using low-energy electron microscopy movies, we have measured the dewetting dynamics of single-crystal Si(001) thin films on SiO2 substrates. During annealing (T>700 °C), voids open in the Si, exposing the oxide. The voids grow, evolving Si fingers that subsequently break apart into self-organized three-dimensional (3D) Si nanocrystals. A kinetic Monte Carlo model incorporating surface and interfacial free energies reproduces all the salient features of the morphological evolution. The dewetting dynamics is described using an analytic surface-diffusion-based model. We demonstrate quantitatively that Si dewetting from SiO2 is mediated by surface-diffusion driven by surface free-energy minimization.

Asymmetric shape transitions of epitaxial quantum dots

PubMed Central

2016-01-01

We construct a two-dimensional continuum model to describe the energetics of shape transitions in fully faceted epitaxial quantum dots (strained islands) via minimization of elastic energy and surface energy at fixed volume. The elastic energy of the island is based on a third-order approximation, enabling us to consider shape transitions between pyramids, domes, multifaceted domes and asymmetric intermediate states. The energetics of the shape transitions are determined by numerically calculating the facet lengths that minimize the energy of a given island type of prescribed island volume. By comparing the energy of different island types with the same volume and analysing the energy surface as a function of the island shape parameters, we determine the bifurcation diagram of equilibrium solutions and their stability, as well as the lowest barrier transition pathway for the island shape as a function of increasing volume. The main result is that the shape transition from pyramid to dome to multifaceted dome occurs through sequential nucleation of facets and involves asymmetric metastable transition shapes. We also explicitly determine the effect of corner energy (facet edge energy) on shape transitions and interpret the results in terms of the relative stability of asymmetric island shapes as observed in experiment. PMID:27436989

Research on surface free energy of electrowetting liquid zoom lens

NASA Astrophysics Data System (ADS)

Zhao, Cunhua; Lu, Gaoqi; Wei, Daling; Hong, Xinhua; Cui, Dongqing; Gao, Changliu

2011-08-01

Zoom imaging systems have the tendencies of miniaturization or complication so the traditional glass / plastic lenses can't meet the needs. Therefore, a new method, liquid lens is put forward which realizes zoom by changing the shape of liquid surface. liquid zoom lenses have many merits such as smaller volume, lighter weight, controlled zoom, faster response, higher transmission, lower energy consumption and so on. Liquid zoom lenses have wide applications in mobile phones, digital cameras and other small imaging system. The electrowetting phenomenon was reviewed firstly and then the influence of the exerted voltage to the contact angle was analysed in electrowetting effect. At last, the surface free energy of cone-type double liquid zoom lens was researched via the energy minimization principle. The research of surface free energy offers important theoretic dependence for designing liquid zoom lens.

Analysis of Water Surplus at the Lunar Outpost

NASA Technical Reports Server (NTRS)

Santiago-Maldonado, Edgardo; Bagdigian, Robert M.; George, Patrick J.; Plachta, David W.; Fincannon, Homer J.; Jefferies, Sharon A.; Keyes, Jennifer P.; Reeves, David M.; Shyface, Hilary R.

2010-01-01

This paper evaluates the benefits to the lunar architecture and outpost of having a surplus of water, or a surplus of energy in the form of hydrogen and oxygen, as it has been predicted by Constellation Program's Lunar Surface System analyses. Assumptions and a scenario are presented leading to the water surplus and the revolutionary surface element options for improving the lunar exploration architecture and mission objectives. For example, some of the elements that can benefit from a water surplus are: the power system energy storage can minimize the use of battery systems by replacing batteries with higher energy density fuel cell systems; battery packs on logistics pallets can also be minimized; mobility asset power system mass can be reduced enabling more consumables and extended roving duration and distance; small robotic vehicles (hoppers) can be used to increase the science exploration range by sending round-trip robotic missions to anywhere on the Moon using in-situ produced propellants.

Periodic minimal surface organizations of the lipid bilayer at the lung surface and in cubic cytomembrane assemblies.

PubMed

Larsson, Marcus; Larsson, Kåre

2014-03-01

The existence of infinite periodic lipid bilayer structures in biological systems was first demonstrated in cell membrane assemblies. Such periodicity is only possible in symmetric bilayers, and their occurrence is discussed here in relation to the asymmetry of cell membranes in vivo. A periodic membrane conformation in the prolamellar body of plants corresponds to a dormant state without photosynthesis. A similar reversible formation of a dormant state has also been observed in the mitochondria of the amoeba Chaos. In these cases the energy production has become insufficient to maintain the membrane asymmetry. Formation of membranes that are symmetric over the bilayer is proposed to be a principal mechanism behind formation of cubic membrane systems. Another type of bicontinuous minimal surface structure is considered to form the alveolar lining of mammals at normal breathing conditions. The CLP surface corresponds to such a tetragonal surface phase. It is also a symmetric bilayer and in a state of zero energy expenditure. Structural alternatives of the bilayer conformation in this latter system are also discussed here. © 2013 Elsevier B.V. All rights reserved.

Consolidation of hydrophobic transition criteria by using an approximate energy minimization approach.

PubMed

Patankar, Neelesh A

2010-06-01

Recent experimental work has successfully revealed pressure induced transition from Cassie to Wenzel state on rough hydrophobic substrates. Formulas, based on geometric considerations and imposed pressure, have been developed as transition criteria. In the past, transition has also been considered as a process of overcoming the energy barrier between the Cassie and Wenzel states. A unified understanding of the various considerations of transition has not been apparent. To address this issue, in this work, we consolidate the transition criteria with a homogenized energy minimization approach. This approach decouples the problem of minimizing the energy to wet the rough substrate, from the energy of the macroscopic drop. It is seen that the transition from Cassie to Wenzel state, due to depinning of the liquid-air interface, emerges from the approximate energy minimization approach if the pressure-volume energy associated with the impaled liquid in the roughness is included. This transition can be viewed as a process in which the work done by the pressure force is greater than the barrier due to the surface energy associated with wetting the roughness. It is argued that another transition mechanism, due to a sagging liquid-air interface that touches the bottom of the roughness grooves, is not typically relevant if the substrate roughness is designed such that the Cassie state is at lower energy compared to the Wenzel state.

Surface Tension Mediated Under-Water Adhesion of Rigid Spheres on Soft, Charged Surfaces

NASA Astrophysics Data System (ADS)

Sinha, Shayandev; Das, Siddhartha

2015-11-01

Understanding the phenomenon of surface-tension-mediated under-water adhesion is necessary for studying a plethora of physiological and technical phenomena, such as the uptake of bacteria or nanoparticle by cells, attachment of virus on bacterial surfaces, biofouling on large ocean vessels and marine devices, etc. This adhesion phenomenon becomes highly non-trivial in case the soft surface where the adhesion occurs is also charged. Here we propose a theory for analyzing such an under-water adhesion of a rigid sphere on a soft, charged surface, represented by a grafted polyelectrolyte layer (PEL). We develop a model based on the minimization of free energy that, in addition to considering the elastic and the surface-tension-mediated adhesion energies, also accounts for the PEL electric double layer (EDL) induced electrostatic energies. We show that in the presence of surface charges, adhesion gets enhanced. This can be explained by the fact that the increase in the elastic energy is better balanced by the lowering of the EDL energy associated with the adhesion process. The entire behaviour is further dictated by the surface tension components that govern the adhesion energy.

Registration of cortical surfaces using sulcal landmarks for group analysis of MEG data☆

PubMed Central

Joshi, Anand A.; Shattuck, David W.; Thompson, Paul M.; Leahy, Richard M.

2010-01-01

We present a method to register individual cortical surfaces to a surface-based brain atlas or canonical template using labeled sulcal curves as landmark constraints. To map one cortex smoothly onto another, we minimize a thin-plate spline energy defined on the surface by solving the associated partial differential equations (PDEs). By using covariant derivatives in solving these PDEs, we compute the bending energy with respect to the intrinsic geometry of the 3D surface rather than evaluating it in the flattened metric of the 2D parameter space. This covariant approach greatly reduces the confounding effects of the surface parameterization on the resulting registration. PMID:20824115

Approximate solution for the electronic density profile at the surface of jellium

NASA Astrophysics Data System (ADS)

Schmickler, Wolfgang; Henderson, Douglas

1984-09-01

A simple family of trial functions for the electronic density at the surface of jellium, which accounts for Friedel oscillations and incorporates the Budd-Vannimenus theorem, is proposed. The free parameters are determined by energy minimization. Model calculations give good results for the work function and for the induced surface charge in the presence of an external field.

Method of sputter etching a surface

DOEpatents

Henager, Jr., Charles H.

1984-01-01

The surface of a target is textured by co-sputter etching the target surface with a seed material adjacent thereto, while the target surface is maintained at a pre-selected temperature. By pre-selecting the temperature of the surface while sputter etching, it is possible to predetermine the reflectance properties of the etched surface. The surface may be textured to absorb sunlight efficiently and have minimal emittance in the infrared region so as to be well-suited for use as a solar absorber for photothermal energy conversion.

Method of sputter etching a surface

DOEpatents

Henager, C.H. Jr.

1984-02-14

The surface of a target is textured by co-sputter etching the target surface with a seed material adjacent thereto, while the target surface is maintained at a pre-selected temperature. By pre-selecting the temperature of the surface while sputter etching, it is possible to predetermine the reflectance properties of the etched surface. The surface may be textured to absorb sunlight efficiently and have minimal emittance in the infrared region so as to be well-suited for use as a solar absorber for photothermal energy conversion. 4 figs.

Improved Potential Energy Surface of Ozone Constructed Using the Fitting by Permutationally Invariant Polynomial Function

DOE PAGES

Ayouz, Mehdi; Babikov, Dmitri

2012-01-01

New global potential energy surface for the ground electronic state of ozone is constructed at the complete basis set level of the multireference configuration interaction theory. A method of fitting the data points by analytical permutationally invariant polynomial function is adopted. A small set of 500 points is preoptimized using the old surface of ozone. In this procedure the positions of points in the configuration space are chosen such that the RMS deviation of the fit is minimized. New ab initio calculations are carried out at these points and are used to build new surface. Additional points are added tomore » the vicinity of the minimum energy path in order to improve accuracy of the fit, particularly in the region where the surface of ozone exhibits a shallow van der Waals well. New surface can be used to study formation of ozone at thermal energies and its spectroscopy near the dissociation threshold.« less

A potential energy surface for the process H2 + H2O yielding H + H + H2O - Ab initio calculations and analytical representation

NASA Technical Reports Server (NTRS)

Schwenke, David W.; Walch, Stephen P.; Taylor, Peter R.

1991-01-01

Extensive ab initio calculations on the ground state potential energy surface of H2 + H2O were performed using a large contracted Gaussian basis set and a high level of correlation treatment. An analytical representation of the potential energy surface was then obtained which reproduces the calculated energies with an overall root-mean-square error of only 0.64 mEh. The analytic representation explicitly includes all nine internal degrees of freedom and is also well behaved as the H2 dissociates; it thus can be used to study collision-induced dissociation or recombination of H2. The strategy used to minimize the number of energy calculations is discussed, as well as other advantages of the present method for determining the analytical representation.

Crista egregia: a geometrical model of the crista ampullaris, a sensory surface that detects head rotations.

PubMed

Marianelli, Prisca; Berthoz, Alain; Bennequin, Daniel

2015-02-01

The crista ampullaris is the epithelium at the end of the semicircular canals in the inner ear of vertebrates, which contains the sensory cells involved in the transduction of the rotational head movements into neuronal activity. The crista surface has the form of a saddle, or a pair of saddles separated by a crux, depending on the species and the canal considered. In birds, it was described as a catenoid by Landolt et al. (J Comp Neurol 159(2):257-287, doi: 10.1002/cne.901590207 , 1972). In the present work, we establish that this particular form results from principles of invariance maximization and energy minimization. The formulation of the invariance principle was inspired by Takumida (Biol Sci Space 15(4):356-358, 2001). More precisely, we suppose that in functional conditions, the equations of linear elasticity are valid, and we assume that in a certain domain of the cupula, in proximity of the crista surface, (1) the stress tensor of the deformed cupula is invariant under the gradient of the pressure, (2) the dissipation of energy is minimum. Then, we deduce that in this domain the crista surface is a minimal surface and that it must be either a planar, or helicoidal Scherk surface, or a piece of catenoid, which is the unique minimal surface of revolution. If we add the hypothesis that the direction of invariance of the stress tensor is unique and that a bilateral symmetry of the crista exists, only the catenoid subsists. This finding has important consequences for further functional modeling of the role of the vestibular system in head motion detection and spatial orientation.

Anomalously Soft Non-Euclidean Springs

NASA Astrophysics Data System (ADS)

Levin, Ido; Sharon, Eran

2016-01-01

In this work we study the mechanical properties of a frustrated elastic ribbon spring—the non-Euclidean minimal spring. This spring belongs to the family of non-Euclidean plates: it has no spontaneous curvature, but its lateral intrinsic geometry is described by a non-Euclidean reference metric. The reference metric of the minimal spring is hyperbolic, and can be embedded as a minimal surface. We argue that the existence of a continuous set of such isometric minimal surfaces with different extensions leads to a complete degeneracy of the bulk elastic energy of the minimal spring under elongation. This degeneracy is removed only by boundary layer effects. As a result, the mechanical properties of the minimal spring are unusual: the spring is ultrasoft with a rigidity that depends on the thickness t as t7 /2 and does not explicitly depend on the ribbon's width. Moreover, we show that as the ribbon is widened, the rigidity may even decrease. These predictions are confirmed by a numerical study of a constrained spring. This work is the first to address the unusual mechanical properties of constrained non-Euclidean elastic objects.

Slippery Liquid-Infused Porous Surfaces and Droplet Transportation by Surface Acoustic Waves

NASA Astrophysics Data System (ADS)

Luo, J. T.; Geraldi, N. R.; Guan, J. H.; McHale, G.; Wells, G. G.; Fu, Y. Q.

2017-01-01

On a solid surface, a droplet of liquid will stick due to the capillary adhesion, and this causes low droplet mobility. To reduce contact line pinning, surface chemistry can be coupled to micro- and/or nanostructures to create superhydrophobic surfaces on which a droplet balls up into an almost spherical shape, thus, minimizing the contact area. Recent progress in soft matter has now led to alternative lubricant-impregnated surfaces capable of almost zero contact line pinning and high droplet mobility without causing droplets to ball up and minimize the contact area. Here we report an approach to surface-acoustic-wave- (SAW) actuated droplet transportation enabled using such a surface. These surfaces maintain the contact area required for efficient energy and momentum transfer of the wave energy into the droplet while achieving high droplet mobility and a large footprint, therefore, reducing the threshold power required to induce droplet motion. In our approach, we use a slippery layer of lubricating oil infused into a self-assembled porous hydrophobic layer, which is significantly thinner than the SAW wavelength, and avoid damping of the wave. We find a significant reduction (up to 85%) in the threshold power for droplet transportation compared to that using a conventional surface-treatment method. Moreover, unlike droplets on superhydrophobic surfaces, where interaction with the SAW induces a transition from a Cassie-Baxter state to a Wenzel state, the droplets on our liquid-impregnated surfaces remain in a mobile state after interaction with the SAW.

Inherent Structure versus Geometric Metric for State Space Discretization

PubMed Central

Liu, Hanzhong; Li, Minghai; Fan, Jue; Huo, Shuanghong

2016-01-01

Inherent structure (IS) and geometry-based clustering methods are commonly used for analyzing molecular dynamics trajectories. ISs are obtained by minimizing the sampled conformations into local minima on potential/effective energy surface. The conformations that are minimized into the same energy basin belong to one cluster. We investigate the influence of the applications of these two methods of trajectory decomposition on our understanding of the thermodynamics and kinetics of alanine tetrapeptide. We find that at the micro cluster level, the IS approach and root-mean-square deviation (RMSD) based clustering method give totally different results. Depending on the local features of energy landscape, the conformations with close RMSDs can be minimized into different minima, while the conformations with large RMSDs could be minimized into the same basin. However, the relaxation timescales calculated based on the transition matrices built from the micro clusters are similar. The discrepancy at the micro cluster level leads to different macro clusters. Although the dynamic models established through both clustering methods are validated approximately Markovian, the IS approach seems to give a meaningful state space discretization at the macro cluster level. PMID:26915811

Glass heat pipe evacuated tube solar collector

DOEpatents

McConnell, Robert D.; Vansant, James H.

1984-01-01

A glass heat pipe is adapted for use as a solar energy absorber in an evacuated tube solar collector and for transferring the absorbed solar energy to a working fluid medium or heat sink for storage or practical use. A capillary wick is formed of granular glass particles fused together by heat on the inside surface of the heat pipe with a water glass binder solution to enhance capillary drive distribution of the thermal transfer fluid in the heat pipe throughout the entire inside surface of the evaporator portion of the heat pipe. Selective coatings are used on the heat pipe surface to maximize solar absorption and minimize energy radiation, and the glass wick can alternatively be fabricated with granular particles of black glass or obsidian.

Adhesive Viscoelastic Response to Surfaces with Tailored Surface Chemistry

DTIC Science & Technology

2008-12-01

represents the minimum energy where failure occurs. This term (measured at low rates and high temperatures to minimize viscoelastic effects ) is...temperature effects described by Williams-Landel-Ferry (WLF) behavior. In this work, we present initial attempts to correlate interfacial bonding and...either 3-methacryloxypropyltrimethoxysilane 97% (MPS, Avocado Research Chemicals Ltd) or n- propyltrimethoxysilane (PTMO, Degussa Corporation). Each

Nonzero Ideal Gas Contribution to the Surface Tension of Water.

PubMed

Sega, Marcello; Fábián, Balázs; Jedlovszky, Pál

2017-06-15

Surface tension, the tendency of fluid interfaces to behave elastically and minimize their surface, is routinely calculated as the difference between the lateral and normal components of the pressure or, invoking isotropy in momentum space, of the virial tensor. Here we show that the anisotropy of the kinetic energy tensor close to a liquid-vapor interface can be responsible for a large part of its surface tension (about 15% for water, independent from temperature).

Application of the moving frame method to deformed Willmore surfaces in space forms

NASA Astrophysics Data System (ADS)

Paragoda, Thanuja

2018-06-01

The main goal of this paper is to use the theory of exterior differential forms in deriving variations of the deformed Willmore energy in space forms and study the minimizers of the deformed Willmore energy in space forms. We derive both first and second order variations of deformed Willmore energy in space forms explicitly using moving frame method. We prove that the second order variation of deformed Willmore energy depends on the intrinsic Laplace Beltrami operator, the sectional curvature and some special operators along with mean and Gauss curvatures of the surface embedded in space forms, while the first order variation depends on the extrinsic Laplace Beltrami operator.

Nanoparticle Decoration of Carbon Nanotubes by Sputtering

DTIC Science & Technology

2013-02-01

subsequent coalescence as the mechanism of growth, but focused on per- formance of the metallized arrays rather than processing- structure relationships...dictates its wet- ting behavior; if the interfacial energy is comparable to the surface energy, the metal will avoid contact with the sub- strate and...form an isolated island to minimize interfacial en- ergy. Significantly lower interfacial energy values will drive the metal to spread on the surface—for

Energy conditions of high quality laser-oxygen cutting of mild steel

NASA Astrophysics Data System (ADS)

Shulyatyev, V. B.; Orishich, A. M.; Malikov, A. G.

2011-02-01

In our previous work we found experimentally the scaling laws for the oxygen-assisted laser cutting of low-carbon steel of 5 - 25 mm. No dross and minimal roughness of the cut surface were chosen as criteria of quality. Formulas were obtained to determine the optimum values of the laser power and cutting speed for the given sheet thickness. In the present paper, the energy balance of the oxygen-assisted laser cutting is studied experimentally at these optimum parameters. The absorbed laser energy and heat conduction losses and cut width were measured experimentally, and then the energy of exothermic reaction of oxidation was found from the balance equation. To define the integral coefficient of absorption, the laser power was measured on the cutting channel exit during the cutting. The heat conduction losses were measured by the calorimetric method. It has been established that the absorbed laser energy, oxidation energy, thermal losses and melting enthalpy related to a sheet thickness unit, do not depend on the sheet thickness at the cutting with the minimal roughness. The results enable to determine the fraction of the oxidized iron in the melt and thermal efficiency at the cutting with the minimal roughness. The share of the oxidation reaction energy is 50 - 60% in the total contributed energy.

Rapid sampling of local minima in protein energy surface and effective reduction through a multi-objective filter

PubMed Central

2013-01-01

Background Many problems in protein modeling require obtaining a discrete representation of the protein conformational space as an ensemble of conformations. In ab-initio structure prediction, in particular, where the goal is to predict the native structure of a protein chain given its amino-acid sequence, the ensemble needs to satisfy energetic constraints. Given the thermodynamic hypothesis, an effective ensemble contains low-energy conformations which are similar to the native structure. The high-dimensionality of the conformational space and the ruggedness of the underlying energy surface currently make it very difficult to obtain such an ensemble. Recent studies have proposed that Basin Hopping is a promising probabilistic search framework to obtain a discrete representation of the protein energy surface in terms of local minima. Basin Hopping performs a series of structural perturbations followed by energy minimizations with the goal of hopping between nearby energy minima. This approach has been shown to be effective in obtaining conformations near the native structure for small systems. Recent work by us has extended this framework to larger systems through employment of the molecular fragment replacement technique, resulting in rapid sampling of large ensembles. Methods This paper investigates the algorithmic components in Basin Hopping to both understand and control their effect on the sampling of near-native minima. Realizing that such an ensemble is reduced before further refinement in full ab-initio protocols, we take an additional step and analyze the quality of the ensemble retained by ensemble reduction techniques. We propose a novel multi-objective technique based on the Pareto front to filter the ensemble of sampled local minima. Results and conclusions We show that controlling the magnitude of the perturbation allows directly controlling the distance between consecutively-sampled local minima and, in turn, steering the exploration towards conformations near the native structure. For the minimization step, we show that the addition of Metropolis Monte Carlo-based minimization is no more effective than a simple greedy search. Finally, we show that the size of the ensemble of sampled local minima can be effectively and efficiently reduced by a multi-objective filter to obtain a simpler representation of the probed energy surface. PMID:24564970

On well-posedness of variational models of charged drops.

PubMed

Muratov, Cyrill B; Novaga, Matteo

2016-03-01

Electrified liquids are well known to be prone to a variety of interfacial instabilities that result in the onset of apparent interfacial singularities and liquid fragmentation. In the case of electrically conducting liquids, one of the basic models describing the equilibrium interfacial configurations and the onset of instability assumes the liquid to be equipotential and interprets those configurations as local minimizers of the energy consisting of the sum of the surface energy and the electrostatic energy. Here we show that, surprisingly, this classical geometric variational model is mathematically ill-posed irrespective of the degree to which the liquid is electrified. Specifically, we demonstrate that an isolated spherical droplet is never a local minimizer, no matter how small is the total charge on the droplet, as the energy can always be lowered by a smooth, arbitrarily small distortion of the droplet's surface. This is in sharp contrast to the experimental observations that a critical amount of charge is needed in order to destabilize a spherical droplet. We discuss several possible regularization mechanisms for the considered free boundary problem and argue that well-posedness can be restored by the inclusion of the entropic effects resulting in finite screening of free charges.

On well-posedness of variational models of charged drops

PubMed Central

Novaga, Matteo

2016-01-01

Electrified liquids are well known to be prone to a variety of interfacial instabilities that result in the onset of apparent interfacial singularities and liquid fragmentation. In the case of electrically conducting liquids, one of the basic models describing the equilibrium interfacial configurations and the onset of instability assumes the liquid to be equipotential and interprets those configurations as local minimizers of the energy consisting of the sum of the surface energy and the electrostatic energy. Here we show that, surprisingly, this classical geometric variational model is mathematically ill-posed irrespective of the degree to which the liquid is electrified. Specifically, we demonstrate that an isolated spherical droplet is never a local minimizer, no matter how small is the total charge on the droplet, as the energy can always be lowered by a smooth, arbitrarily small distortion of the droplet's surface. This is in sharp contrast to the experimental observations that a critical amount of charge is needed in order to destabilize a spherical droplet. We discuss several possible regularization mechanisms for the considered free boundary problem and argue that well-posedness can be restored by the inclusion of the entropic effects resulting in finite screening of free charges. PMID:27118921

A first principles study of commonly observed planar defects in Ti/TiB system

DOE PAGES

Nandwana, Peeyush; Gupta, Niraj; Srinivasan, Srivilliputhur G.; ...

2018-04-20

Here, TiB exhibits a hexagonal cross-section with growth faults on (1 0 0) planes and contains B27-B f bicrystals. The hexagonal cross-section is presently explained by surface free energy minimization principle. We show that interfacial energy calculations explain the longer (1 0 0) facet compared to (1 0 1) type facets whereas free surface energy arguments do not provide the true picture. No quantitative explanation of stacking faults and B27-B f interfaces in TiB exists. We show that the low formation energy of stacking faults and B27-B f interfaces explain their abundance. The low energy barrier for B f formationmore » is shown to be responsible for their presence in TiB.« less

A first principles study of commonly observed planar defects in Ti/TiB system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nandwana, Peeyush; Gupta, Niraj; Srinivasan, Srivilliputhur G.

Here, TiB exhibits a hexagonal cross-section with growth faults on (1 0 0) planes and contains B27-B f bicrystals. The hexagonal cross-section is presently explained by surface free energy minimization principle. We show that interfacial energy calculations explain the longer (1 0 0) facet compared to (1 0 1) type facets whereas free surface energy arguments do not provide the true picture. No quantitative explanation of stacking faults and B27-B f interfaces in TiB exists. We show that the low formation energy of stacking faults and B27-B f interfaces explain their abundance. The low energy barrier for B f formationmore » is shown to be responsible for their presence in TiB.« less

Spectrum splitting using multi-layer dielectric meta-surfaces for efficient solar energy harvesting

NASA Astrophysics Data System (ADS)

Yao, Yuhan; Liu, He; Wu, Wei

2014-06-01

We designed a high-efficiency dispersive mirror based on multi-layer dielectric meta-surfaces. By replacing the secondary mirror of a dome solar concentrator with this dispersive mirror, the solar concentrator can be converted into a spectrum-splitting photovoltaic system with higher energy harvesting efficiency and potentially lower cost. The meta-surfaces are consisted of high-index contrast gratings (HCG). The structures and parameters of the dispersive mirror (i.e. stacked HCG) are optimized based on finite-difference time-domain and rigorous coupled-wave analysis method. Our numerical study shows that the dispersive mirror can direct light with different wavelengths into different angles in the entire solar spectrum, maintaining very low energy loss. Our approach will not only improve the energy harvesting efficiency, but also lower the cost by using single junction cells instead of multi-layer tandem solar cells. Moreover, this approach has the minimal disruption to the existing solar concentrator infrastructures.

Designing Energy-Efficient Heat Exchangers--- Creating Micro-Channels on the Aluminum Fin Surface

NASA Astrophysics Data System (ADS)

Ying, Jia; Sommers, Andrew; Eid, Khalid

2010-03-01

In this research, a method for patterning micro-channels on aluminum surfaces is described for the purpose of exploiting those features to affect the surface wettability. Minimizing water retention on aluminum is important in the design of energy-efficient heat exchangers because water retention can deteriorate the performance of such devices. It increases the air-side pressure drop and can decrease the sensible heat transfer coefficient thereby increasing energy consumption and contributing to higher pollution levels in the environment. Photolithography is used to create the micro-scale channels and a hydrophobic polymer is used to reduce the surface energy of the aluminum plates. Droplets are both injected on the surface using a micro-syringe and condensed on the surface using an environmentally-controlled chamber. A ram'e-hart goniometer is used to determine the advancing and receding contact angles of water droplets on these modified surfaces, and a tilt-table assembly is used to measure the critical inclination angle for sliding. Our results show that droplets placed on these patterned surfaces not only have significantly lower critical inclination angles for sliding but are easier to remove from the surface at low air flow rates. Efforts to model the onset of droplet movement on these surfaces using a simple force balance relationship are currently underway.

Inherent structure versus geometric metric for state space discretization.

PubMed

Liu, Hanzhong; Li, Minghai; Fan, Jue; Huo, Shuanghong

2016-05-30

Inherent structure (IS) and geometry-based clustering methods are commonly used for analyzing molecular dynamics trajectories. ISs are obtained by minimizing the sampled conformations into local minima on potential/effective energy surface. The conformations that are minimized into the same energy basin belong to one cluster. We investigate the influence of the applications of these two methods of trajectory decomposition on our understanding of the thermodynamics and kinetics of alanine tetrapeptide. We find that at the microcluster level, the IS approach and root-mean-square deviation (RMSD)-based clustering method give totally different results. Depending on the local features of energy landscape, the conformations with close RMSDs can be minimized into different minima, while the conformations with large RMSDs could be minimized into the same basin. However, the relaxation timescales calculated based on the transition matrices built from the microclusters are similar. The discrepancy at the microcluster level leads to different macroclusters. Although the dynamic models established through both clustering methods are validated approximately Markovian, the IS approach seems to give a meaningful state space discretization at the macrocluster level in terms of conformational features and kinetics. © 2016 Wiley Periodicals, Inc.

Variational Implicit Solvation with Solute Molecular Mechanics: From Diffuse-Interface to Sharp-Interface Models.

PubMed

Li, Bo; Zhao, Yanxiang

2013-01-01

Central in a variational implicit-solvent description of biomolecular solvation is an effective free-energy functional of the solute atomic positions and the solute-solvent interface (i.e., the dielectric boundary). The free-energy functional couples together the solute molecular mechanical interaction energy, the solute-solvent interfacial energy, the solute-solvent van der Waals interaction energy, and the electrostatic energy. In recent years, the sharp-interface version of the variational implicit-solvent model has been developed and used for numerical computations of molecular solvation. In this work, we propose a diffuse-interface version of the variational implicit-solvent model with solute molecular mechanics. We also analyze both the sharp-interface and diffuse-interface models. We prove the existence of free-energy minimizers and obtain their bounds. We also prove the convergence of the diffuse-interface model to the sharp-interface model in the sense of Γ-convergence. We further discuss properties of sharp-interface free-energy minimizers, the boundary conditions and the coupling of the Poisson-Boltzmann equation in the diffuse-interface model, and the convergence of forces from diffuse-interface to sharp-interface descriptions. Our analysis relies on the previous works on the problem of minimizing surface areas and on our observations on the coupling between solute molecular mechanical interactions with the continuum solvent. Our studies justify rigorously the self consistency of the proposed diffuse-interface variational models of implicit solvation.

SXTF Instrumentation Definition.

DTIC Science & Technology

1978-05-31

Reference 53. 3.3.2 Multipactor Jectron Sowrces I The multipactor source (Ref 54) has attractive features for application to space - craft charging ...The effect of high 9 energy electrons impinging on the cables can be minimized by shielding them with a sufficient thickness of dielectric . Of the...encountered because of dielectric charging of insulating surfaces, dose and dose rate problems caused by the high energy electron component penetrating

Free-energy analysis of spin models on hyperbolic lattice geometries.

PubMed

Serina, Marcel; Genzor, Jozef; Lee, Yoju; Gendiar, Andrej

2016-04-01

We investigate relations between spatial properties of the free energy and the radius of Gaussian curvature of the underlying curved lattice geometries. For this purpose we derive recurrence relations for the analysis of the free energy normalized per lattice site of various multistate spin models in the thermal equilibrium on distinct non-Euclidean surface lattices of the infinite sizes. Whereas the free energy is calculated numerically by means of the corner transfer matrix renormalization group algorithm, the radius of curvature has an analytic expression. Two tasks are considered in this work. First, we search for such a lattice geometry, which minimizes the free energy per site. We conjecture that the only Euclidean flat geometry results in the minimal free energy per site regardless of the spin model. Second, the relations among the free energy, the radius of curvature, and the phase transition temperatures are analyzed. We found out that both the free energy and the phase transition temperature inherit the structure of the lattice geometry and asymptotically approach the profile of the Gaussian radius of curvature. This achievement opens new perspectives in the AdS-CFT correspondence theories.

In situ plasma removal of surface contaminants from ion trap electrodes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Haltli, Raymond A.

2015-05-01

In this thesis, the construction and implementation of an in situ plasma discharge designed to remove surface contaminants from electrodes in an ion trapping experimental system is presented with results. In recent years, many advances have been made in using ion traps for quantum information processing. All of the criteria defined by DiVincenzo for using ion traps for implementing a quantum computer have been individually demonstrated, and in particular surface traps provide a scalable platform for ions. In order to be used for quantum algorithms, trapped ions need to be cooled to their motional (quantum mechanical) ground state. One ofmore » the hurdles in integrating surface ion traps for a quantum computer is minimizing electric field noise, which causes the ion to heat out of its motional ground state and which increases with smaller ion-to-electrode distances realized with surface traps. Surface contamination of trap electrodes is speculated to be the primary source of electric field noise. The main goal achieved by this work was to implement an in situ surface cleaning solution for surface electrode ion traps, which would not modify the ion trap electrode surface metal. Care was taken in applying the RF power in order to localize a plasma near the trap electrodes. A method for characterizing the energy of the plasma ions arriving at the ion trap surface is presented and results for plasma ion energies are shown. Finally, a method for quantifying the effectiveness of plasma cleaning of trap electrodes, using the surface analysis technique of X-ray photoelectron spectroscopy for measuring the amount and kind of surface contaminants, is described. A significant advantage of the trap electrode surface cleaning method presented here is the minimal changes necessary for implementation on a working ion trap experimental system.« less

Optimizing the milling characteristics of Al-SiC particulate composites

NASA Astrophysics Data System (ADS)

Karthikeyan, R.; Raghukandan, K.; Naagarazan, R. S.; Pai, B. C.

2000-12-01

The present investigation focuses on the face milling characteristics of LM25Al-SiC particulate composites produced through stir casting. Experiments were conducted according to an L27 orthogonal array and mathematical models were developed for such machining characteristics as flank wear, specific energy and surface roughness whose adequacy was checked. The insignificant effects present in the models were eliminated using a t-test. Goal programming was employed to optimize the cutting conditions by considering such primary objectives as maximizing the metal removal rate and minimizing tool wear, specific energy and surface roughness.

Communication: Fitting potential energy surfaces with fundamental invariant neural network

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shao, Kejie; Chen, Jun; Zhao, Zhiqiang

A more flexible neural network (NN) method using the fundamental invariants (FIs) as the input vector is proposed in the construction of potential energy surfaces for molecular systems involving identical atoms. Mathematically, FIs finitely generate the permutation invariant polynomial (PIP) ring. In combination with NN, fundamental invariant neural network (FI-NN) can approximate any function to arbitrary accuracy. Because FI-NN minimizes the size of input permutation invariant polynomials, it can efficiently reduce the evaluation time of potential energy, in particular for polyatomic systems. In this work, we provide the FIs for all possible molecular systems up to five atoms. Potential energymore » surfaces for OH{sub 3} and CH{sub 4} were constructed with FI-NN, with the accuracy confirmed by full-dimensional quantum dynamic scattering and bound state calculations.« less

A New Instrument Design for Imaging Low Energy Neutral Atoms

NASA Technical Reports Server (NTRS)

Keller, John W.; Collier, Michael R.; Chornay, Dennis; Rozmarynowski, Paul; Getty, Stephanie; Cooper, John F.; Smith, Billy

2007-01-01

The MidSTAR-2 satellite, to be built at the US Naval Academy as a follow-on to the successful MidSTAR-1 satellite (http://web.ew.usna.edu/midstar/), will launch in 2011 and carry three Goddard Space Flight Center (GSFC) experiments developed under Goddard's Internal Research and Development (IRAD) program. One of these GSFC instruments, the Miniature Imager for Neutral Ionospheric atoms and Magnetospheric Electrons (MINI-ME) builds on the heritage of the Goddard-developed Low-Energy Neutral Atom (LENA) imager launched on the IMAGE spacecraft in 2000. MINI-ME features a Venetian-blind conversion surface assembly that improves both light rejection and conversion efficiency in a smaller and lighter package than LENA making this an highly effective instrument for viewing solar wind charge exchange with terrestrial and planetary exospheres. We will describe the MINI-ME prototyping effort and its science targets.

Manufacturing of mushroom-shaped structures and its hydrophobic robustness analysis based on energy minimization approach

NASA Astrophysics Data System (ADS)

Wang, Li; Yang, Xiaonan; Wang, Quandai; Yang, Zhiqiang; Duan, Hui; Lu, Bingheng

2017-07-01

The construction of stable hydrophobic surfaces has increasingly gained attention owing to its wide range of potential applications. However, these surfaces may become wet and lose their slip effect owing to insufficient hydrophobic stability. Pillars with a mushroom-shaped tip are believed to enhance hydrophobicity stability. This work presents a facile method of manufacturing mushroom-shaped structures, where, compared with the previously used method, the modulation of the cap thickness, cap diameter, and stem height of the structures is more convenient. The effects of the development time on the cap diameter and overhanging angle are investigated and well-defined mushroom-shaped structures are demonstrated. The effect of the microstructure geometry on the contact state of a droplet is predicted by taking an energy minimization approach and is experimentally validated with nonvolatile ultraviolet-curable polymer with a low surface tension by inspecting the profiles of liquid-vapor interface deformation and tracking the trace of the receding contact line after exposure to ultraviolet light. Theoretical and experimental results show that, compared with regular pillar arrays having a vertical sidewall, the mushroom-like structures can effectively enhance hydrophobic stability. The proposed manufacturing method will be useful for fabricating robust hydrophobic surfaces in a cost-effective and convenient manner.

Phase-field approach to implicit solvation of biomolecules with Coulomb-field approximation

NASA Astrophysics Data System (ADS)

Zhao, Yanxiang; Kwan, Yuen-Yick; Che, Jianwei; Li, Bo; McCammon, J. Andrew

2013-07-01

A phase-field variational implicit-solvent approach is developed for the solvation of charged molecules. The starting point of such an approach is the representation of a solute-solvent interface by a phase field that takes one value in the solute region and another in the solvent region, with a smooth transition from one to the other on a small transition layer. The minimization of an effective free-energy functional of all possible phase fields determines the equilibrium conformations and free energies of an underlying molecular system. All the surface energy, the solute-solvent van der Waals interaction, and the electrostatic interaction are coupled together self-consistently through a phase field. The surface energy results from the minimization of a double-well potential and the gradient of a field. The electrostatic interaction is described by the Coulomb-field approximation. Accurate and efficient methods are designed and implemented to numerically relax an underlying charged molecular system. Applications to single ions, a two-plate system, and a two-domain protein reveal that the new theory and methods can capture capillary evaporation in hydrophobic confinement and corresponding multiple equilibrium states as found in molecular dynamics simulations. Comparisons of the phase-field and the original sharp-interface variational approaches are discussed.

Anomalously soft non-Euclidean spring

NASA Astrophysics Data System (ADS)

Levin, Ido; Sharon, Eran

In this work we study the mechanical properties of a frustrated elastic ribbon spring - the non-Euclidean minimal spring. This spring belongs to the family of non-Euclidean plates: it has no spontaneous curvature, but its lateral intrinsic geometry is described by a non-Euclidean reference metric. The reference metric of the minimal spring is hyperbolic, and can be embedded as a minimal surface. We argue that the existence of a continuous set of such isometric minimal surfaces with different extensions leads to a complete degeneracy of the bulk elastic energy of the minimal spring under elongation. This degeneracy is removed only by boundary layer effects. As a result, the mechanical properties of the minimal spring are unusual: the spring is ultra-soft with rigidity that depends on the thickness, t , as t raise 0 . 7 ex 7 7 2 lower 0 . 7 ex 2, and does not explicitly depend on the ribbon's width. These predictions are confirmed by a numerical study of a constrained spring. This work is the first to address the unusual mechanical properties of constrained non-Euclidean elastic objects. We also present a novel experimental system that is capable of constructing such objects, along with many other non-Euclidean plates.

Reduced chemical warfare agent sorption in polyurethane-painted surfaces via plasma-enhanced chemical vapor deposition of perfluoroalkanes.

PubMed

Gordon, Wesley O; Peterson, Gregory W; Durke, Erin M

2015-04-01

Perfluoralkalation via plasma chemical vapor deposition has been used to improve hydrophobicity of surfaces. We have investigated this technique to improve the resistance of commercial polyurethane coatings to chemicals, such as chemical warfare agents. The reported results indicate the surface treatment minimizes the spread of agent droplets and the sorption of agent into the coating. The improvement in resistance is likely due to reduction of the coating's surface free energy via fluorine incorporation, but may also have contributing effects from surface morphology changes. The data indicates that plasma-based surface modifications may have utility in improving chemical resistance of commercial coatings.

Energy characteristics of the CO2 laser cutting of thick steel sheets

NASA Astrophysics Data System (ADS)

Orishich, A. M.

2012-01-01

In the present paper the scaling laws for the oxygen-assisted laser cutting of low-carbon steel of 5-25 mm is studied experimentally. No dross and minimal roughness of the cut surface were chosen as criteria of quality. The paper also studies the possibility to describe the cutting process by the similarity method and as ratios between dimensionless variables. Normalized power W/ktT, normalized velocity Vcb/a (Peclet number) and kerf width have special optimum numb. Formulas were obtained to determine the optimum values of the laser power and cutting speed for the given sheet thickness. The energy balance of the oxygen-assisted laser cutting is studied experimentally at these optimum parameters. The absorbed laser energy, heat conduction losses and cut width were measured experimentally, and then the energy of exothermic reaction of oxidation was found from the balance equation. To define the integral coefficient of absorption, the laser power was measured on the cutting channel exit during the cutting. The heat conduction losses were measured by the calorimetric method. It has been established that the absorbed laser energy, oxidation energy, thermal losses and melting enthalpy related to a sheet thickness unit, do not depend on the sheet thickness at the cutting with the minimal roughness. The results enable to determine the fraction of the oxidized iron in the melt and thermal efficiency at the cutting with the minimal roughness. The share of the oxidation reaction energy is 50-60% in the total contributed energy.

Control of the wrinkle structure on surface-reformed poly(dimethylsiloxane) via ion-beam bombardment

NASA Astrophysics Data System (ADS)

Park, Hong-Gyu; Jeong, Hae-Chang; Jung, Yoon Ho; Seo, Dae-Shik

2015-07-01

We investigated the surface reformation of poly(dimethylsiloxane) (PDMS) elastomers by means of ion beam bombardment for fabricating wrinkle structures. Oxidation on the PDMS surface formed a silica-like outer layer that interacted with the inner PDMS layer, leading to the formation of wrinkle structures that minimized the combined bending energy of the outer layer and stretching energy of the inner layer. In addition, we controlled the amplitude and period of the wrinkle structures by adjusting the PDMS annealing temperature. As the PDMS annealing temperature was increased, the amplitude and period of the wrinkles formed by IB irradiation changed from 604.35 to 69.01 nm and from 3.07 to 0.80 μm, respectively.

Hartree-Fock theory of the inhomogeneous electron gas at a jellium metal surface: Rigorous upper bounds to the surface energy and accurate work functions

NASA Astrophysics Data System (ADS)

Sahni, V.; Ma, C. Q.

1980-12-01

The inhomogeneous electron gas at a jellium metal surface is studied in the Hartree-Fock approximation by Kohn-Sham density functional theory. Rigorous upper bounds to the surface energy are derived by application of the Rayleigh-Ritz variational principle for the energy, the surface kinetic, electrostatic, and nonlocal exchange energy functionals being determined exactly for the accurate linear-potential model electronic wave functions. The densities obtained by the energy minimization constraint are then employed to determine work-function results via the variationally accurate "displaced-profile change-in-self-consistent-field" expression. The theoretical basis of this non-self-consistent procedure and its demonstrated accuracy for the fully correlated system (as treated within the local-density approximation for exchange and correlation) leads us to conclude these results for the surface energies and work functions to be essentially exact. Work-function values are also determined by the Koopmans'-theorem expression, both for these densities as well as for those obtained by satisfaction of the constraint set on the electrostatic potential by the Budd-Vannimenus theorem. The use of the Hartree-Fock results in the accurate estimation of correlation-effect contributions to these surface properties of the nonuniform electron gas is also indicated. In addition, the original work and approximations made by Bardeen in this attempt at a solution of the Hartree-Fock problem are briefly reviewed in order to contrast with the present work.

Multiscale geometric modeling of macromolecules I: Cartesian representation

NASA Astrophysics Data System (ADS)

Xia, Kelin; Feng, Xin; Chen, Zhan; Tong, Yiying; Wei, Guo-Wei

2014-01-01

This paper focuses on the geometric modeling and computational algorithm development of biomolecular structures from two data sources: Protein Data Bank (PDB) and Electron Microscopy Data Bank (EMDB) in the Eulerian (or Cartesian) representation. Molecular surface (MS) contains non-smooth geometric singularities, such as cusps, tips and self-intersecting facets, which often lead to computational instabilities in molecular simulations, and violate the physical principle of surface free energy minimization. Variational multiscale surface definitions are proposed based on geometric flows and solvation analysis of biomolecular systems. Our approach leads to geometric and potential driven Laplace-Beltrami flows for biomolecular surface evolution and formation. The resulting surfaces are free of geometric singularities and minimize the total free energy of the biomolecular system. High order partial differential equation (PDE)-based nonlinear filters are employed for EMDB data processing. We show the efficacy of this approach in feature-preserving noise reduction. After the construction of protein multiresolution surfaces, we explore the analysis and characterization of surface morphology by using a variety of curvature definitions. Apart from the classical Gaussian curvature and mean curvature, maximum curvature, minimum curvature, shape index, and curvedness are also applied to macromolecular surface analysis for the first time. Our curvature analysis is uniquely coupled to the analysis of electrostatic surface potential, which is a by-product of our variational multiscale solvation models. As an expository investigation, we particularly emphasize the numerical algorithms and computational protocols for practical applications of the above multiscale geometric models. Such information may otherwise be scattered over the vast literature on this topic. Based on the curvature and electrostatic analysis from our multiresolution surfaces, we introduce a new concept, the polarized curvature, for the prediction of protein binding sites.

Topographically induced homeotropic alignment of liquid crystals on self-assembled opal crystals.

PubMed

Kumar, Pankaj; Oh, Su Yeon; Baliyan, Vijay K; Kundu, Sudarshan; Lee, Seung Hee; Kang, Shin-Woong

2018-04-02

The surface of multilayered opal crystals resulted in homeotropic alignment of liquid crystal (LC), originated from the surface topography of opal crystals rather than a chemical nature of the nanoparticles. The polar anchoring energy (5.51 × 10 -5 J/m 2 ) of the crystal surface for nematic LC molecules was in a similar range to the conventional polyimide alignment layer (2.11 × 10 -5 J/m 2 ) used for commercial applications. The critical length scale for anchoring transition was approximately Lw = ~1 μm. If a diameter of particle d < 1 μm for opal crystals, LC molecules preferred to anchor vertically to the surface to minimize elastic free energy of bulk LCs. The LC favored a planar anchoring if d > 1 μm. The results provide crucial insights to understand the homeotropic alignment of LCs on solid surfaces and therefore offer opportunities to develop novel materials for a vertical alignment of LCs.

Spontaneous Spreading of a Droplet: The Role of Solid Continuity and Advancing Contact Angle.

PubMed

Jiang, Youhua; Sun, Yujin; Drelich, Jaroslaw W; Choi, Chang-Hwan

2018-05-01

Spontaneous spreading of a droplet on a solid surface is poorly understood from a macroscopic level down to a molecular level. Here, we investigate the effect of surface topography and wettability on spontaneous spreading of a water droplet. Spreading force is measured for a suspended droplet that minimizes interference of kinetic energy in the spontaneous spreading during its contact with solid surfaces of discontinuous (pillar) and continuous (pore) patterns with various shapes and dimensions. Results show that a droplet cannot spread spontaneously on pillared surfaces regardless of their shapes or dimensions because of the solid discontinuity. On the contrary, a droplet on pored surfaces can undergo spontaneous spreading whose force increases with a decrease in the advancing contact angle. Theoretical models based on both the system free energy and capillary force along the contact line validate the direct and universal dependency of the spontaneous spreading force on the advancing contact angle.

Quantifying the mechanism of phosphate monoester hydrolysis in aqueous solution by evaluating the relevant ab initio QM/MM free-energy surfaces.

PubMed

Plotnikov, Nikolay V; Prasad, B Ram; Chakrabarty, Suman; Chu, Zhen T; Warshel, Arieh

2013-10-24

Understanding the nature of the free-energy surfaces for phosphate hydrolysis is a prerequisite for understanding the corresponding key chemical reactions in biology. Here, the challenge has been to move to careful ab initio QM/MM (QM(ai)/MM) free-energy calculations, where obtaining converging results is very demanding and computationally expensive. This work describes such calculations, focusing on the free-energy surface for the hydrolysis of phosphate monoesters, paying special attention to the comparison between the one water (1W) and two water (2W) paths for the proton-transfer (PT) step. This issue has been explored before by energy minimization with implicit solvent models and by nonsystematic QM/MM energy minimization, as well as by nonsystematic free-energy mapping. However, no study has provided the needed reliable 2D (3D) surfaces that are necessary for reaching concrete conclusions. Here we report a systematic evaluation of the 2D (3D) free-energy maps for several relevant systems, comparing the results of QM(ai)/MM and QM(ai)/implicit solvent surfaces, and provide an advanced description of the relevant energetics. It is found that the 1W path for the hydrolysis of the methyl diphosphate (MDP) trianion is 6-9 kcal/mol higher than that the 2W path. This difference becomes slightly larger in the presence of the Mg(2+) ion because this ion reduces the pKa of the conjugated acid form of the phosphate oxygen that accepts the proton. Interestingly, the BLYP approach (which has been used extensively in some studies) gives a much smaller difference between the 1W and 2W activation barriers. At any rate, it is worth pointing out that the 2W transition state for the PT is not much higher that the common plateau that serves as the starting point of both the 1W and 2W PT paths. Thus, the calculated catalytic effects of proteins based on the 2W PT mechanistic model are not expected to be different from the catalytic effects predicted using the 1W PT mechanistic model, which was calibrated on the observed barrier in solution and in which the TS charge distribution was similar to the that of the plateau (as was done in all of our previous EVB studies).

Energy minimization in medical image analysis: Methodologies and applications.

PubMed

Zhao, Feng; Xie, Xianghua

2016-02-01

Energy minimization is of particular interest in medical image analysis. In the past two decades, a variety of optimization schemes have been developed. In this paper, we present a comprehensive survey of the state-of-the-art optimization approaches. These algorithms are mainly classified into two categories: continuous method and discrete method. The former includes Newton-Raphson method, gradient descent method, conjugate gradient method, proximal gradient method, coordinate descent method, and genetic algorithm-based method, while the latter covers graph cuts method, belief propagation method, tree-reweighted message passing method, linear programming method, maximum margin learning method, simulated annealing method, and iterated conditional modes method. We also discuss the minimal surface method, primal-dual method, and the multi-objective optimization method. In addition, we review several comparative studies that evaluate the performance of different minimization techniques in terms of accuracy, efficiency, or complexity. These optimization techniques are widely used in many medical applications, for example, image segmentation, registration, reconstruction, motion tracking, and compressed sensing. We thus give an overview on those applications as well. Copyright © 2015 John Wiley & Sons, Ltd.

Underwater Laser Micromilling of Commercially-Pure Titanium Using Different Scan Overlaps

NASA Astrophysics Data System (ADS)

Charee, Wisan; Tangwarodomnukun, Viboon

2018-01-01

Underwater laser milling process is a technique for minimizing the thermal damage and gaining a higher material removal rate than processing in air. This paper presents the effect of laser scan overlap on cavity width, depth and surface roughness in the laser milling of commercially-pure titanium in water. The effects of laser pulse energy and pulse repetition rate were also examined, in which a nanosecond pulse laser emitting a 1064-nm wavelength was used in this study. The experimental results indicated that a wide and deep cavity was achievable under high laser energy and large scan overlap. According to the surface roughness, the use of high pulse repetition rate together with low laser energy can promote a smooth laser-milled surface particularly at 50% scan overlap. These findings can further suggest a suitable laser micromilling condition for titanium in roughing and finishing operations.

Scalable patterning using laser-induced shock waves

NASA Astrophysics Data System (ADS)

Ilhom, Saidjafarzoda; Kholikov, Khomidkhodza; Li, Peizhen; Ottman, Claire; Sanford, Dylan; Thomas, Zachary; San, Omer; Karaca, Haluk E.; Er, Ali O.

2018-04-01

An advanced direct imprinting method with low cost, quick, and minimal environmental impact to create a thermally controllable surface pattern using the laser pulses is reported. Patterned microindents were generated on Ni50Ti50 shape memory alloys and aluminum using an Nd: YAG laser operating at 1064 nm combined with a suitable transparent overlay, a sacrificial layer of graphite, and copper grid. Laser pulses at different energy densities, which generate pressure pulses up to a few GPa on the surface, were focused through the confinement medium, ablating the copper grid to create plasma and transferring the grid pattern onto the surface. Scanning electron microscope and optical microscope images show that various patterns were obtained on the surface with high fidelity. One-dimensional profile analysis indicates that the depth of the patterned sample initially increases with the laser energy and later levels off. Our simulations of laser irradiation process also confirm that high temperature and high pressure could be generated when the laser energy density of 2 J/cm2 is used.

Impaction durability of porous polyether-ether-ketone (PEEK) and titanium-coated PEEK interbody fusion devices.

PubMed

Torstrick, F Brennan; Klosterhoff, Brett S; Westerlund, L Erik; Foley, Kevin T; Gochuico, Joanna; Lee, Christopher S D; Gall, Ken; Safranski, David L

2018-05-01

Various surface modifications, often incorporating roughened or porous surfaces, have recently been introduced to enhance osseointegration of interbody fusion devices. However, these topographical features can be vulnerable to damage during clinical impaction. Despite the potential negative impact of surface damage on clinical outcomes, current testing standards do not replicate clinically relevant impaction loading conditions. The purpose of this study was to compare the impaction durability of conventional smooth polyether-ether-ketone (PEEK) cervical interbody fusion devices with two surface-modified PEEK devices that feature either a porous structure or plasma-sprayed titanium coating. A recently developed biomechanical test method was adapted to simulate clinically relevant impaction loading conditions during cervical interbody fusion procedures. Three cervical interbody fusion devices were used in this study: smooth PEEK, plasma-sprayed titanium-coated PEEK, and porous PEEK (n=6). Following Kienle et al., devices were impacted between two polyurethane blocks mimicking vertebral bodies under a constant 200 N preload. The posterior tip of the device was placed at the entrance between the polyurethane blocks, and a guided 1-lb weight was impacted upon the anterior face with a maximum speed of 2.6 m/s to represent the strike force of a surgical mallet. Impacts were repeated until the device was fully impacted. Porous PEEK durability was assessed using micro-computed tomography (µCT) pre- and postimpaction. Titanium-coating coverage pre- and postimpaction was assessed using scanning electron microscopy (SEM) and energy dispersive X-ray spectroscopy. Changes to the surface roughness of smooth and titanium-coated devices were also evaluated. Porous PEEK and smooth PEEK devices showed minimal macroscopic signs of surface damage, whereas the titanium-coated devices exhibited substantial visible coating loss. Quantification of the porous PEEK deformation demonstrated that the porous structure maintained a high porosity (>65%) following impaction that would be available for bone ingrowth, and exhibited minimal changes to pore size and depth. SEM and energy dispersive X-ray spectroscopy analysis of titanium-coated devices demonstrated substantial titanium coating loss after impaction that was corroborated with a decrease in surface roughness. Smooth PEEK showed minimal signs of damage using SEM, but demonstrated a decrease in surface roughness. Although recent surface modifications to interbody fusion devices are beneficial for osseointegration, they may be susceptible to damage and wear during impaction. The current study found porous PEEK devices to show minimal damage during simulated cervical impaction, whereas titanium-coated PEEK devices lost substantial titanium coverage. Copyright © 2018 The Author(s). Published by Elsevier Inc. All rights reserved.

Potential for focused beam orthovoltage therapy

NASA Astrophysics Data System (ADS)

Mahato, Dip N.; MacDonald, C. A.

2010-08-01

Radiation therapy typically employs high energy photon beams because the low absorption coefficient at these energies minimizes skin dose with a conventional, unfocused beam. At orthovoltage energies less than 150 keV, the maximum dose for a single beam occurs very close to the skin surface. However a well-focused beam of low energy x rays can provide much higher flux at the target depth while sparing dose to the skin. The measured focal spot size for the polycapillary optic was 0.2 mm and was found to remain unchanged through 50 mm of phantom thickness. The calculated depth-dose curve was found to peak several centimeters below the surface with 25-40 keV radiation. Modeling indicates that the tumor dose would remain much higher than the skin dose even after scanning to cover a 1 cm3 tumor.

Upscaling and Downscaling of Land Surface Fluxes with Surface Temperature

NASA Astrophysics Data System (ADS)

Kustas, W. P.; Anderson, M. C.; Hain, C.; Albertson, J. D.; Gao, F.; Yang, Y.

2015-12-01

Land surface temperature (LST) is a key surface boundary condition that is significantly correlated to surface flux partitioning between latent and sensible heat. The spatial and temporal variation in LST is driven by radiation, wind, vegetation cover and roughness as well as soil moisture status in the surface and root zone. Data from airborne and satellite-based platforms provide LST from ~10 km to sub meter resolutions. A land surface scheme called the Two-Source Energy Balance (TSEB) model has been incorporated into a multi-scale regional modeling system ALEXI (Atmosphere Land Exchange Inverse) and a disaggregation scheme (DisALEXI) using higher resolution LST. Results with this modeling system indicates that it can be applied over heterogeneous land surfaces and estimate reliable surface fluxes with minimal in situ information. Consequently, this modeling system allows for scaling energy fluxes from subfield to regional scales in regions with little ground data. In addition, the TSEB scheme has been incorporated into a large Eddy Simulation (LES) model for investigating dynamic interactions between variations in the land surface state reflected in the spatial pattern in LST and the lower atmospheric air properties affecting energy exchange. An overview of research results on scaling of fluxes and interactions with the lower atmosphere from the subfield level to regional scales using the TSEB, ALEX/DisALEX and the LES-TSEB approaches will be presented. Some unresolved issues in the use of LST at different spatial resolutions for estimating surface energy balance and upscaling fluxes, particularly evapotranspiration, will be discussed.

Unconditionally energy stable numerical schemes for phase-field vesicle membrane model

NASA Astrophysics Data System (ADS)

Guillén-González, F.; Tierra, G.

2018-02-01

Numerical schemes to simulate the deformation of vesicles membranes via minimizing the bending energy have been widely studied in recent times due to its connection with many biological motivated problems. In this work we propose a new unconditionally energy stable numerical scheme for a vesicle membrane model that satisfies exactly the conservation of volume constraint and penalizes the surface area constraint. Moreover, we extend these ideas to present an unconditionally energy stable splitting scheme decoupling the interaction of the vesicle with a surrounding fluid. Finally, the well behavior of the proposed schemes are illustrated through several computational experiments.

Development of an Empirical Model for Optimization of Machining Parameters to Minimize Power Consumption

NASA Astrophysics Data System (ADS)

Kant Garg, Girish; Garg, Suman; Sangwan, K. S.

2018-04-01

The manufacturing sector consumes huge energy demand and the machine tools used in this sector have very less energy efficiency. Selection of the optimum machining parameters for machine tools is significant for energy saving and for reduction of environmental emission. In this work an empirical model is developed to minimize the power consumption using response surface methodology. The experiments are performed on a lathe machine tool during the turning of AISI 6061 Aluminum with coated tungsten inserts. The relationship between the power consumption and machining parameters is adequately modeled. This model is used for formulation of minimum power consumption criterion as a function of optimal machining parameters using desirability function approach. The influence of machining parameters on the energy consumption has been found using the analysis of variance. The validation of the developed empirical model is proved using the confirmation experiments. The results indicate that the developed model is effective and has potential to be adopted by the industry for minimum power consumption of machine tools.

Ion scattering and electron spectroscopy of the chemical species at a HF-prepared Si(211) surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jaime-Vasquez, M.; Martinka, M.; Groenert, M.

2006-01-16

The species and the nature of their chemical bonds at the surface of a hydrogen-terminated Si(211) wafer were characterized using temperature desorption spectroscopy, ion scattering spectroscopy, and electron spectroscopy. The surface region is dominated by monohydride species with dihydrides present in small amounts. Fluorine is distributed across the top layer as largely a physisorbed species to the Si substrate. Low-energy {sup 3}He{sup +} ions remove the H and F species with only minimal damage to the underlying region.

Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model.

PubMed

Gozem, Samer; Huntress, Mark; Schapiro, Igor; Lindh, Roland; Granovsky, Alexander A; Angeli, Celestino; Olivucci, Massimo

2012-11-13

The ground state potential energy surface of the retinal chromophore of visual pigments (e.g., bovine rhodopsin) features a low-lying conical intersection surrounded by regions with variable charge-transfer and diradical electronic structures. This implies that dynamic electron correlation may have a large effect on the shape of the force fields driving its reactivity. To investigate this effect, we focus on mapping the potential energy for three paths located along the ground state CASSCF potential energy surface of the penta-2,4-dieniminium cation taken as a minimal model of the retinal chromophore. The first path spans the bond length alternation coordinate and intercepts a conical intersection point. The other two are minimum energy paths along two distinct but kinetically competitive thermal isomerization coordinates. We show that the effect of introducing the missing dynamic electron correlation variationally (with MRCISD) and perturbatively (with the CASPT2, NEVPT2, and XMCQDPT2 methods) leads, invariably, to a stabilization of the regions with charge transfer character and to a significant reshaping of the reference CASSCF potential energy surface and suggesting a change in the dominating isomerization mechanism. The possible impact of such a correction on the photoisomerization of the retinal chromophore is discussed.

Kinetics-Driven Crystal Facets Evolution at the Tip of Nanowires: A New Implementation of the Ostwald-Lussac Law.

PubMed

Yin, Xin; Wang, Xudong

2016-11-09

Nanocrystal facets evolution is critical for designing nanomaterial morphology and controlling their properties. In this work, we report a unique high-energy crystal facets evolution phenomenon at the tips of wurtzite zinc oxide nanowires (NWs). As the zinc vapor supersaturation decreased at the NW deposition region, the NW tip facets evolved from the (0001) surface to the {101̅3} surface and subsequently to the {112̅2} surface and eventually back to the flat (0001) surface. A series of NW tip morphology was observed in accordance to the different combinations of exposed facets. Exposure of the high-energy facets was attributed to the fluctuation of the energy barriers for the formation of different crystal facets during the layer-by-layer growth of the NW tip. The energy barrier differences between these crystal facets were quantified from the surface area ratios as a function of supersaturation. On the basis of the experimental observation and kinetics analysis, we argue that at appropriate deposition conditions exposure of the crystal facets at NW growth front is not merely determined by the surface energy. Instead, the NW may choose to expose the facets with minimal formation energy barrier, which can be determined by the Ehrlich-Schwoebel barrier variation. This empirical law for the NW tip facet formation was in analogy to the Ostwald-Lussac law of phase transformation, which brings a new insight toward nanostructure design and controlled synthesis.

Implementation of a Thermodynamic Solver within a Computer Program for Calculating Fission-Product Release Fractions

NASA Astrophysics Data System (ADS)

Barber, Duncan Henry

During some postulated accidents at nuclear power stations, fuel cooling may be impaired. In such cases, the fuel heats up and the subsequent increased fission-gas release from the fuel to the gap may result in fuel sheath failure. After fuel sheath failure, the barrier between the coolant and the fuel pellets is lost or impaired, gases and vapours from the fuel-to-sheath gap and other open voids in the fuel pellets can be vented. Gases and steam from the coolant can enter the broken fuel sheath and interact with the fuel pellet surfaces and the fission-product inclusion on the fuel surface (including material at the surface of the fuel matrix). The chemistry of this interaction is an important mechanism to model in order to assess fission-product releases from fuel. Starting in 1995, the computer program SOURCE 2.0 was developed by the Canadian nuclear industry to model fission-product release from fuel during such accidents. SOURCE 2.0 has employed an early thermochemical model of irradiated uranium dioxide fuel developed at the Royal Military College of Canada. To overcome the limitations of computers of that time, the implementation of the RMC model employed lookup tables to pre-calculated equilibrium conditions. In the intervening years, the RMC model has been improved, the power of computers has increased significantly, and thermodynamic subroutine libraries have become available. This thesis is the result of extensive work based on these three factors. A prototype computer program (referred to as SC11) has been developed that uses a thermodynamic subroutine library to calculate thermodynamic equilibria using Gibbs energy minimization. The Gibbs energy minimization requires the system temperature (T) and pressure (P), and the inventory of chemical elements (n) in the system. In order to calculate the inventory of chemical elements in the fuel, the list of nuclides and nuclear isomers modelled in SC11 had to be expanded from the list used by SOURCE 2.0. A benchmark calculation demonstrates the improvement in agreement of the total inventory of those chemical elements included in the RMC fuel model to an ORIGEN-S calculation. ORIGEN-S is the Oak Ridge isotope generation and depletion computer program. The Gibbs energy minimizer requires a chemical database containing coefficients from which the Gibbs energy of pure compounds, gas and liquid mixtures, and solid solutions can be calculated. The RMC model of irradiated uranium dioxide fuel has been converted into the required format. The Gibbs energy minimizer has been incorporated into a new model of fission-product vaporization from the fuel surface. Calculated release fractions using the new code have been compared to results calculated with SOURCE IST 2.0P11 and to results of tests used in the validation of SOURCE 2.0. The new code shows improvements in agreement with experimental releases for a number of nuclides. Of particular significance is the better agreement between experimental and calculated release fractions for 140La. The improved agreement reflects the inclusion in the RMC model of the solubility of lanthanum (III) oxide (La2O3) in the fuel matrix. Calculated lanthanide release fractions from earlier computer programs were a challenge to environmental qualification analysis of equipment for some accident scenarios. The new prototype computer program would alleviate this concern. Keywords: Nuclear Engineering; Material Science; Thermodynamics; Radioactive Material, Gibbs Energy Minimization, Actinide Generation and Depletion, FissionProduct Generation and Depletion.

A strategy to find minimal energy nanocluster structures.

PubMed

Rogan, José; Varas, Alejandro; Valdivia, Juan Alejandro; Kiwi, Miguel

2013-11-05

An unbiased strategy to search for the global and local minimal energy structures of free standing nanoclusters is presented. Our objectives are twofold: to find a diverse set of low lying local minima, as well as the global minimum. To do so, we use massively the fast inertial relaxation engine algorithm as an efficient local minimizer. This procedure turns out to be quite efficient to reach the global minimum, and also most of the local minima. We test the method with the Lennard-Jones (LJ) potential, for which an abundant literature does exist, and obtain novel results, which include a new local minimum for LJ13 , 10 new local minima for LJ14 , and thousands of new local minima for 15≤N≤65. Insights on how to choose the initial configurations, analyzing the effectiveness of the method in reaching low-energy structures, including the global minimum, are developed as a function of the number of atoms of the cluster. Also, a novel characterization of the potential energy surface, analyzing properties of the local minima basins, is provided. The procedure constitutes a promising tool to generate a diverse set of cluster conformations, both two- and three-dimensional, that can be used as an input for refinement by means of ab initio methods. Copyright © 2013 Wiley Periodicals, Inc.

Superconducting energy storage magnet

NASA Technical Reports Server (NTRS)

Boom, Roger W. (Inventor); Eyssa, Yehia M. (Inventor); Abdelsalam, Mostafa K. (Inventor); Huang, Xianrui (Inventor)

1993-01-01

A superconducting magnet is formed having composite conductors arrayed in coils having turns which lie on a surface defining substantially a frustum of a cone. The conical angle with respect to the central axis is preferably selected such that the magnetic pressure on the coil at the widest portion of the cone is substantially zero. The magnet structure is adapted for use as an energy storage magnet mounted in an earthen trench or tunnel where the strength the surrounding soil is lower at the top of the trench or tunnel than at the bottom. The composite conductor may be formed having a ripple shape to minimize stresses during charge up and discharge and has a shape for each ripple selected such that the conductor undergoes a minimum amount of bending during the charge and discharge cycle. By minimizing bending, the working of the normal conductor in the composite conductor is minimized, thereby reducing the increase in resistance of the normal conductor that occurs over time as the conductor undergoes bending during numerous charge and discharge cycles.

Numerical Study for a Large-Volume Droplet on the Dual-Rough Surface: Apparent Contact Angle, Contact Angle Hysteresis, and Transition Barrier.

PubMed

Dong, Jian; Jin, Yanli; Dong, He; Liu, Jiawei; Ye, Senbin

2018-06-26

The profile, apparent contact angle (ACA), contact angle hysteresis (CAH), and wetting state transmission energy barrier (WSTEB) are important static and dynamic properties of a large-volume droplet on the hierarchical surface. Understanding them can provide us with important insights into functional surfaces and promote the application in corresponding areas. In this paper, we establish three theoretical models (models 1-3) and the corresponding numerical methods, which were obtained by the free energy minimization and the nonlinear optimization algorithm, to predict the profile, ACA, CAH, and WSTEB of a large-volume droplet on the horizontal regular dual-rough surface. In consideration of the gravity, the energy barrier on the contact circle, the dual heterogeneous structures and their roughness on the surface, the models are more universal and accurate than the previous models. It showed that the predictions of the models were in good agreement with the results from the experiment or literature. The models are promising to become novel design approaches of functional surfaces, which are frequently applied in microfluidic chips, water self-catchment system, and dropwise condensation heat transfer system.

Variational Approach to Enhanced Sampling and Free Energy Calculations

NASA Astrophysics Data System (ADS)

Valsson, Omar; Parrinello, Michele

2014-08-01

The ability of widely used sampling methods, such as molecular dynamics or Monte Carlo simulations, to explore complex free energy landscapes is severely hampered by the presence of kinetic bottlenecks. A large number of solutions have been proposed to alleviate this problem. Many are based on the introduction of a bias potential which is a function of a small number of collective variables. However constructing such a bias is not simple. Here we introduce a functional of the bias potential and an associated variational principle. The bias that minimizes the functional relates in a simple way to the free energy surface. This variational principle can be turned into a practical, efficient, and flexible sampling method. A number of numerical examples are presented which include the determination of a three-dimensional free energy surface. We argue that, beside being numerically advantageous, our variational approach provides a convenient and novel standpoint for looking at the sampling problem.

Experimental comparison of laser energy losses in high-quality laser-oxygen cutting of low-carbon steel using radiation from fibre and CO{sub 2} lasers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Golyshev, A A; Malikov, A G; Orishich, A M

We report a comparative experimental study of laseroxygen cutting of low-carbon steel using a fibre laser with a wavelength of 1.07 μm and a CO{sub 2} laser with a wavelength of 10.6 μm at the sheet thickness of 3 – 16 mm. For the two lasers we have measured the dependence of the cutting speed on the radiation power and determined the cutting speed at which the surface roughness is minimal. The coefficient of laser radiation absorption in the laser cutting process is measured for these lasers at different values of the cutting speed and radiation power. It is foundmore » that the minimal roughness of the cut surface is reached at the absorbed laser energy per unit volume of the removed material, equal to 11 – 13 J mm{sup -3}; this value is the same for the two lasers and does not depend on the sheet thickness. (laser technologies)« less

4-[(1-Benzyl-1H-1,2,3-triazol-4-yl)meth-oxy]benzene-1,2-dicarbo-nitrile: crystal structure, Hirshfeld surface analysis and energy-minimization calculations.

PubMed

Shamsudin, Norzianah; Tan, Ai Ling; Young, David J; Jotani, Mukesh M; Otero-de-la-Roza, A; Tiekink, Edward R T

2016-04-01

In the solid state, the title compound, C18H13N5O, adopts a conformation whereby the phenyl ring and meth-oxy-benzene-1,2-dicarbo-nitrile residue (r.m.s. deviation of the 12 non-H atoms = 0.041 Å) lie to opposite sides of the central triazolyl ring, forming dihedral angles of 79.30 (13) and 64.59 (10)°, respectively; the dihedral angle between the outer rings is 14.88 (9)°. This conformation is nearly 7 kcal mol(-1) higher in energy than the energy-minimized structure which has a syn disposition of the outer rings, enabling intra-molecular π-π inter-actions. In the crystal, methyl-ene-C-H⋯N(triazol-yl) and carbo-nitrile-N⋯π(benzene) inter-actions lead to supra-molecular chains along the a axis. Supra-molecular layers in the ab plane arise as the chains are connected by benzene-C-H⋯N(carbo-nitrile) inter-actions; layers stack with no directional inter-actions between them. The specified inter-molecular contacts along with other, weaker contributions to the supra-molecular stabilization are analysed in a Hirshfeld surface analysis.

Superhydrophobic floatability of a hydrophilic object driven by edge effect

NASA Astrophysics Data System (ADS)

Chang, Feng-Ming; Sheng, Yu-Jane; Tsao, Heng-Kwong

2009-11-01

It is generally believed that a water-repellent surface is necessary for small insects to stand on water. Through a combined experimental and theoretical study, we demonstrate that an object with hydrophilic surface can float with apparent contact angle greater than 90° due to edge effect. The apparent contact angle rises with increasing loading even to a value typically displayed only by superhydrophobic surfaces. On the basis of free energy minimization, two regimes are identified. When buoyancy controls, the meniscus meets the object with the intrinsic contact angle. As surface tension dominates, however, contact angle is regulated by total force balance.

Wing flapping with minimum energy. [minimize the drag for a bending moment at the wing root

NASA Technical Reports Server (NTRS)

Jones, R. T.

1980-01-01

For slow flapping motions it is found that the minimum energy loss occurs when the vortex wake moves as a rigid surface that rotates about the wing root - a condition analogous to that determined for a slow-turning propeller. The optimum circulation distribution determined by this condition differs from the elliptic distribution, showing a greater concentration of lift toward the tips. It appears that very high propulsive efficiencies are obtained by flapping.

Methods for finding transition states on reduced potential energy surfaces

NASA Astrophysics Data System (ADS)

Burger, Steven K.; Ayers, Paul W.

2010-06-01

Three new algorithms are presented for determining transition state (TS) structures on the reduced potential energy surface, that is, for problems in which a few important degrees of freedom can be isolated. All three methods use constrained optimization to rapidly find the TS without an initial Hessian evaluation. The algorithms highlight how efficiently the TS can be located on a reduced surface, where the rest of the degrees of freedom are minimized. The first method uses a nonpositive definite quasi-Newton update for the reduced degrees of freedom. The second uses Shepard interpolation to fit the Hessian and starts from a set of points that bound the TS. The third directly uses a finite difference scheme to calculate the reduced degrees of freedom of the Hessian of the entire system, and searches for the TS on the full potential energy surface. All three methods are tested on an epoxide hydrolase cluster, and the ring formations of cyclohexane and cyclobutenone. The results indicate that all the methods are able to converge quite rapidly to the correct TS, but that the finite difference approach is the most efficient.

Methods for finding transition states on reduced potential energy surfaces.

PubMed

Burger, Steven K; Ayers, Paul W

2010-06-21

Three new algorithms are presented for determining transition state (TS) structures on the reduced potential energy surface, that is, for problems in which a few important degrees of freedom can be isolated. All three methods use constrained optimization to rapidly find the TS without an initial Hessian evaluation. The algorithms highlight how efficiently the TS can be located on a reduced surface, where the rest of the degrees of freedom are minimized. The first method uses a nonpositive definite quasi-Newton update for the reduced degrees of freedom. The second uses Shepard interpolation to fit the Hessian and starts from a set of points that bound the TS. The third directly uses a finite difference scheme to calculate the reduced degrees of freedom of the Hessian of the entire system, and searches for the TS on the full potential energy surface. All three methods are tested on an epoxide hydrolase cluster, and the ring formations of cyclohexane and cyclobutenone. The results indicate that all the methods are able to converge quite rapidly to the correct TS, but that the finite difference approach is the most efficient.

Multisource Estimation of Long-term Global Terrestrial Surface Radiation

NASA Astrophysics Data System (ADS)

Peng, L.; Sheffield, J.

2017-12-01

Land surface net radiation is the essential energy source at the earth's surface. It determines the surface energy budget and its partitioning, drives the hydrological cycle by providing available energy, and offers heat, light, and energy for biological processes. Individual components in net radiation have changed historically due to natural and anthropogenic climate change and land use change. Decadal variations in radiation such as global dimming or brightening have important implications for hydrological and carbon cycles. In order to assess the trends and variability of net radiation and evapotranspiration, there is a need for accurate estimates of long-term terrestrial surface radiation. While large progress in measuring top of atmosphere energy budget has been made, huge discrepancies exist among ground observations, satellite retrievals, and reanalysis fields of surface radiation, due to the lack of observational networks, the difficulty in measuring from space, and the uncertainty in algorithm parameters. To overcome the weakness of single source datasets, we propose a multi-source merging approach to fully utilize and combine multiple datasets of radiation components separately, as they are complementary in space and time. First, we conduct diagnostic analysis of multiple satellite and reanalysis datasets based on in-situ measurements such as Global Energy Balance Archive (GEBA), existing validation studies, and other information such as network density and consistency with other meteorological variables. Then, we calculate the optimal weighted average of multiple datasets by minimizing the variance of error between in-situ measurements and other observations. Finally, we quantify the uncertainties in the estimates of surface net radiation and employ physical constraints based on the surface energy balance to reduce these uncertainties. The final dataset is evaluated in terms of the long-term variability and its attribution to changes in individual components. The goal of this study is to provide a merged observational benchmark for large-scale diagnostic analyses, remote sensing and land surface modeling.

Wrapping conformations of a polymer on a curved surface

NASA Astrophysics Data System (ADS)

Lin, Cheng-Hsiao; Tsai, Yan-Chr; Hu, Chin-Kun

2007-03-01

The conformation of a polymer on a curved surface is high on the agenda for polymer science. We assume that the free energy of the system is the sum of bending energy of the polymer and the electrostatic attraction between the polymer and surface. As is also assumed, the polymer is very stiff with an invariant length for each segment so that we can neglect its tensile energy and view its length as a constant. Based on the principle of minimization of free energy, we apply a variation method with a locally undetermined Lagrange multiplier to obtain a set of equations for the polymer conformation in terms of local geometrical quantities. We have obtained some numerical solutions for the conformations of the polymer chain on cylindrical and ellipsoidal surfaces. With some boundary conditions, we find that the free energy profiles of polymer chains behave differently and depend on the geometry of the surface for both cases. In the former case, the free energy of each segment distributes within a narrower range and its value per unit length oscillates almost periodically in the azimuthal angle. However, in the latter case the free energy distributes in a wider range with larger value at both ends and smaller value in the middle of the chain. The structure of a polymer wrapping around an ellipsoidal surface is apt to dewrap a polymer from the endpoints. The dependence of threshold lengths for a polymer on the initially anchored positions is also investigated. With initial conditions, the threshold wrapping length is found to increase with the electrostatic attraction strength for the ellipsoidal surface case. When a polymer wraps around a sphere surface, the threshold length increases monotonically with the radius without the self-intersection configuration for a polymer. We also discuss potential applications of the present theory to DNA/protein complex and further researches on DNA on the curved surface.

Modeling for free surface flow with phase change and its application to fusion technology

NASA Astrophysics Data System (ADS)

Luo, Xiaoyong

The development of predictive capabilities for free surface flow with phase change is essential to evaluate liquid wall protection schemes for various fusion chambers. With inertial fusion energy (IFE) concepts such as HYLIFE-II, rapid condensation into cold liquid surfaces is required when using liquid curtains for protecting reactor walls from blasts and intense neutron radiation. With magnetic fusion energy (MFE) concepts, droplets are injected onto the free surface of the liquid to minimize evaporation by minimizing the surface temperature. This dissertation presents a numerical methodology for free surface flow with phase change to help resolve feasibility issues encountered in the aforementioned fusion engineering fields, especially spray droplet condensation efficiency in IFE and droplet heat transfer enhancement on free surface liquid divertors in MFE. The numerical methodology is being conducted within the framework of the incompressible flow with the phase change model. A new second-order projection method is presented in conjunction with Approximate-Factorization techniques (AF method) for incompressible Navier-Stokes equations. A sub-cell conception is introduced and the Ghost Fluid Method in extended in a modified mass transfer model to accurately calculate the mass transfer across the interface. The Crank-Nicholson method is used for the diffusion term to eliminate the numerical viscous stability restriction. The third-order ENO scheme is used for the convective term to guarantee the accuracy of the method. The level set method is used to capture accurately the free surface of the flow and the deformation of the droplets. This numerical investigation identifies the physics characterizing transient heat and mass transfer of the droplet and the free surface flow. The results show that the numerical methodology is quite successful in modeling the free surface with phase change even though some severe deformations such as breaking and merging occur. The versatility of the numerical methodology shows that the work can easily handle complex physical conditions that occur in the fusion science and engineering.

Charge and energy minimization in electrical/magnetic stimulation of nervous tissue

NASA Astrophysics Data System (ADS)

Jezernik, Sašo; Sinkjaer, Thomas; Morari, Manfred

2010-08-01

In this work we address the problem of stimulating nervous tissue with the minimal necessary energy at reduced/minimal charge. Charge minimization is related to a valid safety concern (avoidance and reduction of stimulation-induced tissue and electrode damage). Energy minimization plays a role in battery-driven electrical or magnetic stimulation systems (increased lifetime, repetition rates, reduction of power requirements, thermal management). Extensive new theoretical results are derived by employing an optimal control theory framework. These results include derivation of the optimal electrical stimulation waveform for a mixed energy/charge minimization problem, derivation of the charge-balanced energy-minimal electrical stimulation waveform, solutions of a pure charge minimization problem with and without a constraint on the stimulation amplitude, and derivation of the energy-minimal magnetic stimulation waveform. Depending on the set stimulus pulse duration, energy and charge reductions of up to 80% are deemed possible. Results are verified in simulations with an active, mammalian-like nerve fiber model.

Charge and energy minimization in electrical/magnetic stimulation of nervous tissue.

PubMed

Jezernik, Saso; Sinkjaer, Thomas; Morari, Manfred

2010-08-01

In this work we address the problem of stimulating nervous tissue with the minimal necessary energy at reduced/minimal charge. Charge minimization is related to a valid safety concern (avoidance and reduction of stimulation-induced tissue and electrode damage). Energy minimization plays a role in battery-driven electrical or magnetic stimulation systems (increased lifetime, repetition rates, reduction of power requirements, thermal management). Extensive new theoretical results are derived by employing an optimal control theory framework. These results include derivation of the optimal electrical stimulation waveform for a mixed energy/charge minimization problem, derivation of the charge-balanced energy-minimal electrical stimulation waveform, solutions of a pure charge minimization problem with and without a constraint on the stimulation amplitude, and derivation of the energy-minimal magnetic stimulation waveform. Depending on the set stimulus pulse duration, energy and charge reductions of up to 80% are deemed possible. Results are verified in simulations with an active, mammalian-like nerve fiber model.

Energetics of the multi-phase fluid flow in a narrow kerf in laser cutting conditions

NASA Astrophysics Data System (ADS)

Golyshev, A. A.; Orishich, A. M.; Shulyatyev, V. B.

2016-10-01

The energy balance of the multi-phase medium flow is studied experimentally under the laser cutting. Experimental data are generalized due to the condition of minimal roughness of the created surface used as a quality criterion of the melt flow, and also due to the application of dimensionless parameters: Peclet number and dimensionless absorbed laser power. For the first time ever it is found that, regardless the assistant gas (oxygen or nitrogen), laser type (the fiber one with the wavelength of 1.07 µm or CO2-laser with the wavelength of 10.6 µm), the minimal roughness is provided at a certain energy input in a melt unit, about 26 J/mm3. With oxygen, 50% of this input is provided by the radiation, the other 50% - by the exothermic reaction of iron oxidation.

Reaction of water with MgO(100) surfaces: Part III. X-ray standing wave studies

NASA Astrophysics Data System (ADS)

Liu, P.; Kendelewicz, T.; Nelson, E. J.; Brown, G. E.

1998-09-01

Clean MgO(100) surfaces cleaved in vacuum and exposed to water vapor or bulk water were studied using the X-ray standing wave (XSW) technique in back reflection mode and surface sensitive, element specific O KLL and Mg KLL Auger electron yield detection. The effects of surface charging were mitigated, but not entirely eliminated, by using a low-energy electron flood gun. Simulation of the XSW signal showed that the effect of surface charging on the XSW data could be minimized with careful experimental design. We demonstrate that the XSW method can be applied to studies of insulating surfaces, and our results for MgO(100) surfaces exposed to water vapor or bulk water indicate the following: (1) the vacuum-cleaved clean surface undergoes no surface reconstruction or significant relaxation perpendicular to the surface; (2) Mg-OH distances on surfaces exposed to water vapor or bulk water measured perpendicular to the (100) surface are the same as in bulk MgO; and (3) the z-position of the surface Mg atoms does not change within the estimated error [±2% of the (200) spacing] after the surface is fully hydroxylated. Our results for the clean, vacuum-cleaved surface disagree with results from impact collision ion-scattering spectroscopy and surface-extended electron-loss fine structure for MgO(100), which indicate 15 and 17% inward relaxation, respectively, and they support results from low-energy electron diffraction, reflection high-energy electron diffraction, and photoelectron diffraction that show little, if any, relaxation or rumpling of the surface.

The Multiple-Minima Problem in Protein Folding

NASA Astrophysics Data System (ADS)

Scheraga, Harold A.

1991-10-01

The conformational energy surface of a polypeptide or protein has many local minima, and conventional energy minimization procedures reach only a local minimum (near the starting point of the optimization algorithm) instead of the global minimum (the multiple-minima problem). Several procedures have been developed to surmount this problem, the most promising of which are: (a) build up procedure, (b) optimization of electrostatics, (c) Monte Carlo-plus-energy minimization, (d) electrostatically-driven Monte Carlo, (e) inclusion of distance restraints, (f) adaptive importance-sampling Monte Carlo, (g) relaxation of dimensionality, (h) pattern-recognition, and (i) diffusion equation method. These procedures have been applied to a variety of polypeptide structural problems, and the results of such computations are presented. These include the computation of the structures of open-chain and cyclic peptides, fibrous proteins and globular proteins. Present efforts are being devoted to scaling up these procedures from small polypeptides to proteins, to try to compute the three-dimensional structure of a protein from its amino sequence.

Minimal modeling of the extratropical general circulation

NASA Technical Reports Server (NTRS)

O'Brien, Enda; Branscome, Lee E.

1989-01-01

The ability of low-order, two-layer models to reproduce basic features of the mid-latitude general circulation is investigated. Changes in model behavior with increased spectral resolution are examined in detail. Qualitatively correct time-mean heat and momentum balances are achieved in a beta-plane channel model which includes the first and third meridional modes. This minimal resolution also reproduces qualitatively realistic surface and upper-level winds and mean meridional circulations. Higher meridional resolution does not result in substantial changes in the latitudinal structure of the circulation. A qualitatively correct kinetic energy spectrum is produced when the resolution is high enough to include several linearly stable modes. A model with three zonal waves and the first three meridional modes has a reasonable energy spectrum and energy conversion cycle, while also satisfying heat and momentum budget requirements. This truncation reproduces the basic mechanisms and zonal circulation features that are obtained at higher resolution. The model performance improves gradually with higher resolution and is smoothly dependent on changes in external parameters.

Mechanical effort predicts the selection of ankle over hip strategies in nonstepping postural responses

PubMed Central

Jonkers, Ilse; De Schutter, Joris; De Groote, Friedl

2016-01-01

Experimental studies have shown that a continuum of ankle and hip strategies is used to restore posture following an external perturbation. Postural responses can be modeled by feedback control with feedback gains that optimize a specific objective. On the one hand, feedback gains that minimize effort have been used to predict muscle activity during perturbed standing. On the other hand, hip and ankle strategies have been predicted by minimizing postural instability and deviation from upright posture. It remains unclear, however, whether and how effort minimization influences the selection of a specific postural response. We hypothesize that the relative importance of minimizing mechanical work vs. postural instability influences the strategy used to restore upright posture. This hypothesis was investigated based on experiments and predictive simulations of the postural response following a backward support surface translation. Peak hip flexion angle was significantly correlated with three experimentally determined measures of effort, i.e., mechanical work, mean muscle activity and metabolic energy. Furthermore, a continuum of ankle and hip strategies was predicted in simulation when changing the relative importance of minimizing mechanical work and postural instability, with increased weighting of mechanical work resulting in an ankle strategy. In conclusion, the combination of experimental measurements and predictive simulations of the postural response to a backward support surface translation showed that the trade-off between effort and postural instability minimization can explain the selection of a specific postural response in the continuum of potential ankle and hip strategies. PMID:27489362

Direct and indirect effects of atmospheric conditions and soil moisture on surface energy partitioning revealed by a prolonged drought at a temperate forest site

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gu, Lianhong; Meyers, T. P.; Pallardy, Stephen G.

2006-01-01

The purpose of this paper is to examine the mechanism that controls the variation of surface energy partitioning between latent and sensible heat fluxes at a temperate deciduous forest site in central Missouri, USA. Taking advantage of multiple micrometeorological and ecophysiological measurements and a prolonged drought in the middle of the 2005 growing season at this site, we studied how soil moisture, atmospheric vapor pressure deficit (VPD), and net radiation affected surface energy partitioning. We stratified these factors to minimize potential confounding effects of correlation among them. We found that all three factors had direct effects on surface energy partitioning,more » but more important, all three factors also had crucial indirect effects. The direct effect of soil moisture was characterized by a rapid decrease in Bowen ratio with increasing soil moisture when the soil was dry and by insensitivity of Bowen ratio to variations in soil moisture when the soil was wet. However, the rate of decrease in Bowen ratio when the soil was dry and the level of soil moisture above which Bowen ratio became insensitive to changes in soil moisture depended on atmospheric conditions. The direct effect of increased net radiation was to increase Bowen ratio. The direct effect of VPD was very nonlinear: Increased VPD decreased Bowen ratio at low VPD but increased Bowen ratio at high VPD. The indirect effects were much more complicated. Reduced soil moisture weakened the influence of VPD but enhanced the influence of net adiation on surface energy partitioning. Soil moisture also controlled how net radiation influenced the relationship between surface energy partitioning and VPD and how VPD affected the relationship between surface energy partitioning and net radiation. Furthermore, both increased VPD and increased net radiation enhanced the sensitivity of Bowen ratio to changes in soil moisture and the effect of drought on surface energy partitioning. The direct and indirect effects of atmospheric conditions and soil moisture on surface energy partitioning identified in this paper provide a target for testing atmospheric general circulation models in their representation of land-atmosphere coupling.« less

Preferential flow, connectivity and the principle of "minimum time to equilibrium": a new perspective on environmental water flow

NASA Astrophysics Data System (ADS)

Zehe, E.; Blume, T.; Bloeschl, G.

2008-12-01

Preferential/rapid flow and transport is known as one key process in soil hydrology for more than 20 years. It seems to be rather the rule, than the exception. It occurs in soils, in surface rills and river networks. If connective preferential are present at any scale, they crucially control water flow and solute transport. Why? Is there an underlying principle? If energy is conserved a system follows Fermat's principle of minimum action i.e. it follows the trajectory that minimise the integral of the total energy/ La Grangian over time. Hydrological systems are, however, non-conservative as surface and subsurface water flows dissipate energy. From thermodynamics it is well known that natural processes minimize the free energy of the system. For hydrological systems we suggest, therefore, that flow in a catchment arranges in such a way that time to a minimum of free energy becomes minimal for a given rainfall input (disturbance) and under given constraints. Free energy in a soil is determined by potential energy and capillary energy. The pore size distribution of the soil, soil structures, depth to groundwater and most important vegetation make up the constraints. The pore size distribution determines whether potential energy or capillarity dominates the free energy of the soil system. The first term is minimal when the pore space is completely de-saturated the latter becomes minimal at soil saturation. Hence, the soil determines a) the amount of excess (gravity) water that has to be exported from the soil to reach a minimum state of free energy and b) whether redistribution or groundwater recharge is more efficient to reach that equilibrium. On the other hand, the pore size distribution of the soil and the connectivity of preferential pathways (root channels, worm holes and cracks) determine flow velocities and the redistribution of water within the pore space. As water flow and ground water recharge are fast in sandy soils and capillary energy is of minor importance, connective preferential pathways do not mean any advantage for an efficient transition to an equilibrium in these systems. In fine grained soils Darcy velocities and therefore redistribution of water is 2-4 orders of magnitude slower. As capillary energy dominates in these soils an effective redistribution of water within the pore space is crucial for a fast transition of system to an equilibrium state. Connective preferential pathways ore even cracks allow a faster redistribution of water and seem therefore necessary for a fast transition into a state of minimum free energy. The suggested principle "of minimum time to equilibrium" may explain the "advantage" of preferential flow as a much more efficient dissipation of energy in fine grained soils and therefore why connective preferential pathways control environmental flow. From a fundamental, long term perspective the principle may help us to understand whether and why soil structures and even cracks evolve in different landscapes and climates and b) to link soil hydrology and (landscape) ecology. Along the lines the proposed study will present model results to test the stated hypothesis.

Design criteria for developing low-resource magnetic bead assays using surface tension valves

PubMed Central

Adams, Nicholas M.; Creecy, Amy E.; Majors, Catherine E.; Wariso, Bathsheba A.; Short, Philip A.; Wright, David W.; Haselton, Frederick R.

2013-01-01

Many assays for biological sample processing and diagnostics are not suitable for use in settings that lack laboratory resources. We have recently described a simple, self-contained format based on magnetic beads for extracting infectious disease biomarkers from complex biological samples, which significantly reduces the time, expertise, and infrastructure required. This self-contained format has the potential to facilitate the application of other laboratory-based sample processing assays in low-resource settings. The technology is enabled by immiscible fluid barriers, or surface tension valves, which stably separate adjacent processing solutions within millimeter-diameter tubing and simultaneously permit the transit of magnetic beads across the interfaces. In this report, we identify the physical parameters of the materials that maximize fluid stability and bead transport and minimize solution carryover. We found that fluid stability is maximized with ≤0.8 mm i.d. tubing, valve fluids of similar density to the adjacent solutions, and tubing with ≤20 dyn/cm surface energy. Maximizing bead transport was achieved using ≥2.4 mm i.d. tubing, mineral oil valve fluid, and a mass of 1-3 mg beads. The amount of solution carryover across a surface tension valve was minimized using ≤0.2 mg of beads, tubing with ≤20 dyn/cm surface energy, and air separators. The most favorable parameter space for valve stability and bead transport was identified by combining our experimental results into a single plot using two dimensionless numbers. A strategy is presented for developing additional self-contained assays based on magnetic beads and surface tension valves for low-resource diagnostic applications. PMID:24403996

Ferroelectric nanoparticle-embedded sponge structure triboelectric generators

NASA Astrophysics Data System (ADS)

Park, Daehoon; Shin, Sung-Ho; Yoon, Ick-Jae; Nah, Junghyo

2018-05-01

We report high-performance triboelectric nanogenerators (TENGs) employing ferroelectric nanoparticles (NPs) embedded in a sponge structure. The ferroelectric BaTiO3 NPs inside the sponge structure play an important role in increasing surface charge density by polarized spontaneous dipoles, enabling the packaging of TENGs even with a minimal separation gap. Since the friction surfaces are encapsulated in the packaged device structure, it suffers negligible performance degradation even at a high relative humidity of 80%. The TENGs also demonstrated excellent mechanical durability due to the elasticity and flexibility of the sponge structure. Consequently, the TENGs can reliably harvest energy even under harsh conditions. The approach introduced here is a simple, effective, and reliable way to fabricate compact and packaged TENGs for potential applications in wearable energy-harvesting devices.

Ferroelectric nanoparticle-embedded sponge structure triboelectric generators.

PubMed

Park, Daehoon; Shin, Sung-Ho; Yoon, Ick-Jae; Nah, Junghyo

2018-05-04

We report high-performance triboelectric nanogenerators (TENGs) employing ferroelectric nanoparticles (NPs) embedded in a sponge structure. The ferroelectric BaTiO 3 NPs inside the sponge structure play an important role in increasing surface charge density by polarized spontaneous dipoles, enabling the packaging of TENGs even with a minimal separation gap. Since the friction surfaces are encapsulated in the packaged device structure, it suffers negligible performance degradation even at a high relative humidity of 80%. The TENGs also demonstrated excellent mechanical durability due to the elasticity and flexibility of the sponge structure. Consequently, the TENGs can reliably harvest energy even under harsh conditions. The approach introduced here is a simple, effective, and reliable way to fabricate compact and packaged TENGs for potential applications in wearable energy-harvesting devices.

A Localization-Free Interference and Energy Holes Minimization Routing for Underwater Wireless Sensor Networks.

PubMed

Khan, Anwar; Ahmedy, Ismail; Anisi, Mohammad Hossein; Javaid, Nadeem; Ali, Ihsan; Khan, Nawsher; Alsaqer, Mohammed; Mahmood, Hasan

2018-01-09

Interference and energy holes formation in underwater wireless sensor networks (UWSNs) threaten the reliable delivery of data packets from a source to a destination. Interference also causes inefficient utilization of the limited battery power of the sensor nodes in that more power is consumed in the retransmission of the lost packets. Energy holes are dead nodes close to the surface of water, and their early death interrupts data delivery even when the network has live nodes. This paper proposes a localization-free interference and energy holes minimization (LF-IEHM) routing protocol for UWSNs. The proposed algorithm overcomes interference during data packet forwarding by defining a unique packet holding time for every sensor node. The energy holes formation is mitigated by a variable transmission range of the sensor nodes. As compared to the conventional routing protocols, the proposed protocol does not require the localization information of the sensor nodes, which is cumbersome and difficult to obtain, as nodes change their positions with water currents. Simulation results show superior performance of the proposed scheme in terms of packets received at the final destination and end-to-end delay.

A Localization-Free Interference and Energy Holes Minimization Routing for Underwater Wireless Sensor Networks

PubMed Central

Khan, Anwar; Anisi, Mohammad Hossein; Javaid, Nadeem; Khan, Nawsher; Alsaqer, Mohammed; Mahmood, Hasan

2018-01-01

Interference and energy holes formation in underwater wireless sensor networks (UWSNs) threaten the reliable delivery of data packets from a source to a destination. Interference also causes inefficient utilization of the limited battery power of the sensor nodes in that more power is consumed in the retransmission of the lost packets. Energy holes are dead nodes close to the surface of water, and their early death interrupts data delivery even when the network has live nodes. This paper proposes a localization-free interference and energy holes minimization (LF-IEHM) routing protocol for UWSNs. The proposed algorithm overcomes interference during data packet forwarding by defining a unique packet holding time for every sensor node. The energy holes formation is mitigated by a variable transmission range of the sensor nodes. As compared to the conventional routing protocols, the proposed protocol does not require the localization information of the sensor nodes, which is cumbersome and difficult to obtain, as nodes change their positions with water currents. Simulation results show superior performance of the proposed scheme in terms of packets received at the final destination and end-to-end delay. PMID:29315247

Micro/nanostructured surface modification using femtosecond laser pulses on minimally invasive electrosurgical devices.

PubMed

Lin, Chia-Cheng; Lin, Hao-Jan; Lin, Yun-Ho; Sugiatno, Erwan; Ruslin, Muhammad; Su, Chen-Yao; Ou, Keng-Liang; Cheng, Han-Yi

2017-05-01

The purpose of the present study was to examine thermal damage and a sticking problem in the tissue after the use of a minimally invasive electrosurgical device with a nanostructured surface treatment that uses a femtosecond laser pulse (FLP) technique. To safely use an electrosurgical device in clinical surgery, it is important to decrease thermal damage to surrounding tissues. The surface characteristics and morphology of the FLP layer were evaluated using optical microscopy, scanning electron microscopy, and transmission electron microscopy; element analysis was performed using energy-dispersive X-ray spectroscopy, grazing incidence X-ray diffraction, and X-ray photoelectron spectroscopy. In the animal model, monopolar electrosurgical devices were used to create lesions in the legs of 30 adult rats. Animals were sacrificed for investigations at 0, 3, 7, 14, and 28 days postoperatively. Results indicated that the thermal damage and sticking situations were reduced significantly when a minimally invasive electrosurgical instrument with an FLP layer was used. Temperatures decreased while film thickness increased. Thermographic data revealed that surgical temperatures in an animal model were significantly lower in the FLP electrosurgical device compared with that in the untreated one. Furthermore, the FLP device created a relatively small area of thermal damage. As already mentioned, the biomedical nanostructured layer reduced thermal damage and promoted the antisticking property with the use of a minimally invasive electrosurgical device. © 2016 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 105B: 865-873, 2017. © 2016 Wiley Periodicals, Inc.

Space filling minimal surfaces and sphere packings

NASA Astrophysics Data System (ADS)

Elser, Veit

1994-05-01

A space filling minimal surface is defined to be any embedded minimal surface without boundary with the property that the area and genus enclosed by any large spherical region scales in proportion to the volume of the region. The triply periodic minimal surfaces are one realization, but not necessarily the only one. By using the genus per unit volume of the surface, a meaningful comparison of surface areas can be made even in cases where there is no unit cell. Of the known periodic minimal surfaces this measure of the surface area is smallest for Schoen's FRD surface. This surface is one of several that is closely related to packings of spheres. Its low area is largely due to the fact that the corresponding sphere packing (fcc) has the maximal kissing number.

Solar Collector With Image-Forming Mirror Cavity to Irradiate Small Central Volume

NASA Technical Reports Server (NTRS)

Buchele, Don; Castle, Charles; Bonoetti, Joseph A.

2001-01-01

A unique solar thermal chamber has been designed and fabricated to produce the maximum concentration of solar energy and higher temperature possible. Its primary purpose was for solar plasma propulsion experiments and related material specimen testing above 3000 K. The design not only maximized solar concentration, but also, minimized infrared heat loss. This paper provides the underlying theory and operation of the chamber and initial optical correlation to the actual fabricated hardware. The chamber is placed at the focal point of an existing primary concentrator with a 2.74 m (9 ft) focal length. A quartz lens focuses a small sun image at the inlet hole of the mirrored cavity. The lens focuses two image planes at prescribed positions; the sun at the cavity's entrance hole and the primary concentrator at the junction plane of two surfaces that form the cavity chamber. The back half is an ellipsoid reflector that produces a 1.27 cm diameter final sun image. The image is "suspended in space," 7.1 cm away from the nearest cavity surface, to minimize thermal and contaminate damage to the mirror surfaces. A hemisphere mirror makes up the front chamber and has its center of curvature at the target image, where rays leaving the target are reflected back upon themselves, minimizing radiation losses.

Direct write with microelectronic circuit fabrication

DOEpatents

Drummond, T.; Ginley, D.

1988-05-31

In a process for deposition of material onto a substrate, for example, the deposition of metals for dielectrics onto a semiconductor laser, the material is deposited by providing a colloidal suspension of the material and directly writing the suspension onto the substrate surface by ink jet printing techniques. This procedure minimizes the handling requirements of the substrate during the deposition process and also minimizes the exchange of energy between the material to be deposited and the substrate at the interface. The deposited material is then resolved into a desired pattern, preferably by subjecting the deposit to a laser annealing step. The laser annealing step provides high resolution of the resultant pattern while minimizing the overall thermal load of the substrate and permitting precise control of interface chemistry and interdiffusion between the substrate and the deposit. 3 figs.

Direct write with microelectronic circuit fabrication

DOEpatents

Drummond, Timothy; Ginley, David

1992-01-01

In a process for deposition of material onto a substrate, for example, the deposition of metals or dielectrics onto a semiconductor laser, the material is deposited by providing a colloidal suspension of the material and directly writing the suspension onto the substrate surface by ink jet printing techniques. This procedure minimizes the handling requirements of the substrate during the deposition process and also minimizes the exchange of energy between the material to be deposited and the substrate at the interface. The deposited material is then resolved into a desired pattern, preferably by subjecting the deposit to a laser annealing step. The laser annealing step provides high resolution of the resultant pattern while minimizing the overall thermal load of the substrate and permitting precise control of interface chemistry and interdiffusion between the substrate and the deposit.

Compact stars in the non-minimally coupled electromagnetic fields to gravity

NASA Astrophysics Data System (ADS)

Sert, Özcan

2018-03-01

We investigate the gravitational models with the non-minimal Y(R)F^2 coupled electromagnetic fields to gravity, in order to describe charged compact stars, where Y( R) denotes a function of the Ricci curvature scalar R and F^2 denotes the Maxwell invariant term. We determine two parameter family of exact spherically symmetric static solutions and the corresponding non-minimal model without assuming any relation between energy density of matter and pressure. We give the mass-radius, electric charge-radius ratios and surface gravitational redshift which are obtained by the boundary conditions. We reach a wide range of possibilities for the parameters k and α in these solutions. Lastly we show that the models can describe the compact stars even in the more simple case α =3.

“Feathered” fractal surfaces to minimize secondary electron emission for a wide range of incident angles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Swanson, Charles; Kaganovich, Igor D.

Complex structures on a material surface can significantly reduce the total secondary electron emission from that surface. The reduction occurs due to the capture of low-energy, true secondary electrons emitted at one point of the structure and intersecting another. We performed Monte Carlo calculations to demonstrate that fractal surfaces can reduce net secondary electron emission produced by the surface as compared to the flat surface. Specifically, we describe one surface, a “feathered” surface, which reduces the secondary electron emission yield more effectively than other previously considered configurations. Specifically, feathers grown onto a surface suppress secondary electron emission from shallow anglesmore » of incidence more effectively than velvet. Here, we find that, for the surface simulated, secondary electron emission yield remains below 20% of its un-suppressed value, even for shallow incident angles, where the velvet-only surface gives reduction factor of only 50%.« less

“Feathered” fractal surfaces to minimize secondary electron emission for a wide range of incident angles

DOE PAGES

Swanson, Charles; Kaganovich, Igor D.

2017-07-24

Complex structures on a material surface can significantly reduce the total secondary electron emission from that surface. The reduction occurs due to the capture of low-energy, true secondary electrons emitted at one point of the structure and intersecting another. We performed Monte Carlo calculations to demonstrate that fractal surfaces can reduce net secondary electron emission produced by the surface as compared to the flat surface. Specifically, we describe one surface, a “feathered” surface, which reduces the secondary electron emission yield more effectively than other previously considered configurations. Specifically, feathers grown onto a surface suppress secondary electron emission from shallow anglesmore » of incidence more effectively than velvet. Here, we find that, for the surface simulated, secondary electron emission yield remains below 20% of its un-suppressed value, even for shallow incident angles, where the velvet-only surface gives reduction factor of only 50%.« less

"Feathered" fractal surfaces to minimize secondary electron emission for a wide range of incident angles

NASA Astrophysics Data System (ADS)

Swanson, Charles; Kaganovich, Igor D.

2017-07-01

Complex structures on a material surface can significantly reduce the total secondary electron emission from that surface. The reduction occurs due to the capture of low-energy, true secondary electrons emitted at one point of the structure and intersecting another. We performed Monte Carlo calculations to demonstrate that fractal surfaces can reduce net secondary electron emission produced by the surface as compared to the flat surface. Specifically, we describe one surface, a "feathered" surface, which reduces the secondary electron emission yield more effectively than other previously considered configurations. Specifically, feathers grown onto a surface suppress secondary electron emission from shallow angles of incidence more effectively than velvet. We find that, for the surface simulated, secondary electron emission yield remains below 20% of its un-suppressed value, even for shallow incident angles, where the velvet-only surface gives reduction factor of only 50%.

Minimal measures on surfaces of higher genus

NASA Astrophysics Data System (ADS)

Wang, Fang

We study the minimal measures for positive definite autonomous Lagrangian systems defined on the tangent bundles of compact surfaces with genus greater than one. We present some results on the structure of minimal measures on compact surfaces. Specifically, we give a finer description of the structure of minimal measures with rational rotation vectors for geodesic flows on compact surfaces.

Dynamics of 28,30S i* compound nuclei formed at sub-barrier energies

NASA Astrophysics Data System (ADS)

Kaur, Manpreet; Singh, Bir Bikram; Kaur, Sarbjeet

2018-05-01

The decay of 28S i* and 30S i* compound nuclei (CN) formed at sub-barrier energies, in the reactions induced by stable projectile 16O and exotic projectile 18O, respectively, has been investigated within the quantum mechanical fragmentation theory based dynamical cluster-decay model (DCM). The collective potential energy surface shows that xα-type (x is an integer) clusters are minimized in the decay of 28S i* while in case of 30S i* in addition to xα-type clusters, np-xα (n, p are neutron and proton, respectively) type clusters are also minimized. These minimized fragments have more preformation probability P0, which is an important factor through which nuclear structure effects of decaying CN are probed, within DCM. The results show that light particles (LPs) are contributing mostly in the fusion cross-section, σfusion. In case of 30S i*, the contribution of 1n is highest and more compared to 4He in case of 28S i*, which seems to play an important role in fusion enhancement. The DCM calculated σfusion for both the CN formed with same Ec.m. = 7.0 MeV gives more value for σfusion of 30S i*, in agreement with the experimental data.

A Rough Energy Landscape to Describe Surface-Linked Antibody and Antigen Bond Formation

NASA Astrophysics Data System (ADS)

Limozin, Laurent; Bongrand, Pierre; Robert, Philippe

2016-10-01

Antibodies and B cell receptors often bind their antigen at cell-cell interface while both molecular species are surface-bound, which impacts bond kinetics and function. Despite the description of complex energy landscapes for dissociation kinetics which may also result in significantly different association kinetics, surface-bound molecule (2D) association kinetics usually remain described by an on-rate due to crossing of a single free energy barrier, and few experimental works have measured association kinetics under conditions implying force and two-dimensional relative ligand-receptor motion. We use a new laminar flow chamber to measure 2D bond formation with systematic variation of the distribution of encounter durations between antigen and antibody, in a range from 0.1 to 10 ms. Under physiologically relevant forces, 2D association is 100-fold slower than 3D association as studied by surface plasmon resonance assays. Supported by brownian dynamics simulations, our results show that a minimal encounter duration is required for 2D association; an energy landscape featuring a rough initial part might be a reasonable way of accounting for this. By systematically varying the temperature of our experiments, we evaluate roughness at 2kBT, in the range of previously proposed rough parts of landscapes models during dissociation.

A Rough Energy Landscape to Describe Surface-Linked Antibody and Antigen Bond Formation

PubMed Central

Limozin, Laurent; Bongrand, Pierre; Robert, Philippe

2016-01-01

Antibodies and B cell receptors often bind their antigen at cell-cell interface while both molecular species are surface-bound, which impacts bond kinetics and function. Despite the description of complex energy landscapes for dissociation kinetics which may also result in significantly different association kinetics, surface-bound molecule (2D) association kinetics usually remain described by an on-rate due to crossing of a single free energy barrier, and few experimental works have measured association kinetics under conditions implying force and two-dimensional relative ligand-receptor motion. We use a new laminar flow chamber to measure 2D bond formation with systematic variation of the distribution of encounter durations between antigen and antibody, in a range from 0.1 to 10 ms. Under physiologically relevant forces, 2D association is 100-fold slower than 3D association as studied by surface plasmon resonance assays. Supported by brownian dynamics simulations, our results show that a minimal encounter duration is required for 2D association; an energy landscape featuring a rough initial part might be a reasonable way of accounting for this. By systematically varying the temperature of our experiments, we evaluate roughness at 2kBT, in the range of previously proposed rough parts of landscapes models during dissociation. PMID:27731375

A Rough Energy Landscape to Describe Surface-Linked Antibody and Antigen Bond Formation.

PubMed

Limozin, Laurent; Bongrand, Pierre; Robert, Philippe

2016-10-12

Antibodies and B cell receptors often bind their antigen at cell-cell interface while both molecular species are surface-bound, which impacts bond kinetics and function. Despite the description of complex energy landscapes for dissociation kinetics which may also result in significantly different association kinetics, surface-bound molecule (2D) association kinetics usually remain described by an on-rate due to crossing of a single free energy barrier, and few experimental works have measured association kinetics under conditions implying force and two-dimensional relative ligand-receptor motion. We use a new laminar flow chamber to measure 2D bond formation with systematic variation of the distribution of encounter durations between antigen and antibody, in a range from 0.1 to 10 ms. Under physiologically relevant forces, 2D association is 100-fold slower than 3D association as studied by surface plasmon resonance assays. Supported by brownian dynamics simulations, our results show that a minimal encounter duration is required for 2D association; an energy landscape featuring a rough initial part might be a reasonable way of accounting for this. By systematically varying the temperature of our experiments, we evaluate roughness at 2k B T, in the range of previously proposed rough parts of landscapes models during dissociation.

High-Energy Atmospheric Reentry Test Aerothermodynamic Analysis

NASA Technical Reports Server (NTRS)

Mazaheri, Alireza

2013-01-01

This paper presents an assessment of the aerothermodynamic environment around an 8.3 meter High Energy Atmospheric Reentry Test (HEART) vehicle. This study generated twelve nose shape configurations and compared their responses at the peak heating trajectory point against the baseline nose shape. The heat flux sensitivity to the angle of attack variations are also discussed. The possibility of a two-piece Thermal Protection System (TPS) design at the nose is also considered, as are the surface catalytic affects of the aeroheating environment of such configuration. Based on these analyses, an optimum nose shape is proposed to minimize the surface heating. A recommendation is also made for a two-piece TPS design, for which the surface catalytic uncertainty associated with the jump in heating at the nose-IAD juncture is reduced by a minimum of 93%. In this paper, the aeroshell is assumed to be rigid and the inflatable fluid interaction effect is left for future investigations

Band gap modulation in magnetically doped low-defect thin films of (Bi1-xSbx)2 Te3 with minimized bulk carrier concentration

NASA Astrophysics Data System (ADS)

Maximenko, Yulia; Scipioni, Kane; Wang, Zhenyu; Katmis, Ferhat; Steiner, Charles; Weis, Adam; van Harlingen, Dale; Madhavan, Vidya

Topological insulators Bi2Te3 and Sb2Te3 are promising materials for electronics, but both are naturally prone to vacancies and anti-site defects that move the Fermi energy onto the bulk bands. Fabricating (Bi1-xSbx)2 Te3 (BST) with the tuned x minimizes point defects and unmasks topological surface states by reducing bulk carriers. BST thin films have shown topological surface states and quantum anomalous Hall effect. However, different studies reported variable Sb:Bi ratios used to grow an undoped BST film. Here, we develop a reliable way to grow defect-free subnanometer-flat BST thin films having the Fermi energy tuned to the Dirac point. High-resolution scanning tunneling microscopy (STM) and Landau level spectroscopy prove the importance of crystallinity and surface roughness-not only Sb:Bi ratio-for the final bulk carrier concentration. The BST thin films were doped with Cr and studied with STM with atomic resolution. Counterintuitively, Cr density is anticorrelated with the local band gap due to Cr's antiferromagnetic order. We analyze the correlations and report the relevant band gap values. Predictably, high external magnetic field compromises antiferromagnetic order, and the local band gap increases. US DOE DE-SC0014335; Moore Found. GBMF4860; F. Seitz MRL.

4-[(1-Benzyl-1H-1,2,3-triazol-4-yl)meth­oxy]benzene-1,2-dicarbo­nitrile: crystal structure, Hirshfeld surface analysis and energy-minimization calculations

PubMed Central

Shamsudin, Norzianah; Tan, Ai Ling; Young, David J.; Jotani, Mukesh M.; Otero-de-la-Roza, A.; Tiekink, Edward R. T.

2016-01-01

In the solid state, the title compound, C18H13N5O, adopts a conformation whereby the phenyl ring and meth­oxy–benzene-1,2-dicarbo­nitrile residue (r.m.s. deviation of the 12 non-H atoms = 0.041 Å) lie to opposite sides of the central triazolyl ring, forming dihedral angles of 79.30 (13) and 64.59 (10)°, respectively; the dihedral angle between the outer rings is 14.88 (9)°. This conformation is nearly 7 kcal mol−1 higher in energy than the energy-minimized structure which has a syn disposition of the outer rings, enabling intra­molecular π–π inter­actions. In the crystal, methyl­ene-C—H⋯N(triazol­yl) and carbo­nitrile-N⋯π(benzene) inter­actions lead to supra­molecular chains along the a axis. Supra­molecular layers in the ab plane arise as the chains are connected by benzene-C—H⋯N(carbo­nitrile) inter­actions; layers stack with no directional inter­actions between them. The specified inter­molecular contacts along with other, weaker contributions to the supra­molecular stabilization are analysed in a Hirshfeld surface analysis. PMID:27375890

Contraction of an air disk caught between two different liquids

NASA Astrophysics Data System (ADS)

Thoraval, M.-J.; Thoroddsen, S. T.

2013-12-01

When a drop impacts a pool of liquid it entraps a thin disk of air under its center. This disk contracts rapidly into a bubble to minimize surface energy. Herein we use ultra-high-speed imaging to measure the contraction speed of this disk when the drop and pool are of different liquids. For miscible liquids the contraction rate is governed by the weaker of the two surface tensions. Some undulations are observed on the edge of the disk for a water drop impacting a pool of water, but not on a pool of lower surface tension. Similar results are observed for a pair of immiscible liquids.

Non-rocket Earth-Moon transport system

NASA Astrophysics Data System (ADS)

Bolonkin, Alexander

2003-06-01

This paper proposes a new transportation system for travel between Earth and Moon. This transportation system uses mechanical energy transfer and requires only minimal energy, using an engine located on Earth. A cable directly connects a pole of the Earth through a drive station to the lunar surface_ The equation for an optimal equal stress cable for complex gravitational field of Earth-Moon has been derived that allows significantly lower cable masses. The required strength could be provided by cables constructed of carbon nanotubes or carbon whiskers. Some of the constraints on such a system are discussed.

Water promotes the sealing of nanoscale packing defects in folding proteins.

PubMed

Fernández, Ariel

2014-05-21

A net dipole moment is shown to arise from a non-Debye component of water polarization created by nanoscale packing defects on the protein surface. Accordingly, the protein electrostatic field exerts a torque on the induced dipole, locally impeding the nucleation of ice at the protein-water interface. We evaluate the solvent orientation steering (SOS) as the reversible work needed to align the induced dipoles with the Debye electrostatic field and computed the SOS for the variable interface of a folding protein. The minimization of the SOS is shown to drive protein folding as evidenced by the entrainment of the total free energy by the SOS energy along trajectories that approach a Debye limit state where no torque arises. This result suggests that the minimization of anomalous water polarization at the interface promotes the sealing of packing defects, thereby maintaining structural integrity and committing the protein chain to fold.

Interfaces at equilibrium: A guide to fundamentals.

PubMed

Marmur, Abraham

2017-06-01

The fundamentals of the thermodynamics of interfaces are reviewed and concisely presented. The discussion starts with a short review of the elements of bulk thermodynamics that are also relevant to interfaces. It continues with the interfacial thermodynamics of two-phase systems, including the definition of interfacial tension and adsorption. Finally, the interfacial thermodynamics of three-phase (wetting) systems is discussed, including the topic of non-wettable surfaces. A clear distinction is made between equilibrium conditions, in terms of minimizing energies (internal, Gibbs or Helmholtz), and equilibrium indicators, in terms of measurable, intrinsic properties (temperature, chemical potential, pressure). It is emphasized that the equilibrium indicators are the same whatever energy is minimized, if the boundary conditions are properly chosen. Also, to avoid a common confusion, a distinction is made between systems of constant volume and systems with drops of constant volume. Copyright © 2016 Elsevier B.V. All rights reserved.

The taming of the screw: Or how I learned to stop worrying and love elliptic functions

NASA Astrophysics Data System (ADS)

Matsumoto, Elisabetta A.

2011-12-01

Nonlinear elastic phenomena appear time and again in the world around us. This work considers two separate soft matter systems, instabilities in an elastic membrane perforated by a lattice of circular holes and defect textures in smectic liquid crystals. By studying the set of singularities characterizing each system, not only do the analytics become tractable, we gain intuition and insight into complex structures. Under hydrostatic compression, the holes decorating an elastic sheet undergo a buckling instability and collapse. By modeling each of the buckled holes as a pair of dislocation singularities, linear elasticity theory accurately captures the interactions between holes and predicts the pattern transformation they undergo. The diamond plate pattern generated by a square lattice of holes achieves long ranged order due to the broken symmetry of the underlying lattice. The limited number of two dimensional lattices restricts the classes of patterns that can be produced by a at sheet. By changing the topology of the membrane to a cylinder the types of accessible patterns vastly increases, from a chiral wrapped cylinder to pairs of holes alternating orientations to even more complex structures. Equally spaced layered smectics introduce a plethora of geometric constraints yielding novel textures based upon topological defects. The frustration due to the incompatibility of molecular chirality and layers drives the formation of both the venerable twist-grain-boundary phase and the newly discovered helical nanofilament (HN) phase. The HN phase is a newly found solution of the chiral Landau-de Gennes free energy. Finally, we consider two limiting cases of the achiral Landau-de Gennes free energy, bending energy dominated allows defects in the layers and compression energy dominated enforces equally spaced layers. In order to minimize bending energy, smectic layers assume the morphology of minimal surfaces. Riemann's minimal surface is composed of a nonlinear sum of two oppositely handed screw dislocations and has the morphology of a pore. Likewise, focal conic domains result from enforcing the equal spacing condition. We develop an approach to the study of focal sets in smectics which exploits a hidden Poincare symmetry revealed only by viewing the smectic layers as projections from one-higher dimension.

A new wind energy conversion system

NASA Technical Reports Server (NTRS)

Smetana, F. O.

1975-01-01

It is presupposed that vertical axis wind energy machines will be superior to horizontal axis machines on a power output/cost basis and the design of a new wind energy machine is presented. The design employs conical cones with sharp lips and smooth surfaces to promote maximum drag and minimize skin friction. The cones are mounted on a vertical axis in such a way as to assist torque development. Storing wind energy as compressed air is thought to be optimal and reasons are: (1) the efficiency of compression is fairly high compared to the conversion of mechanical energy to electrical energy in storage batteries; (2) the release of stored energy through an air motor has high efficiency; and (3) design, construction, and maintenance of an all-mechanical system is usually simpler than for a mechanical to electrical conversion system.

Ligand reorganization and activation energies in nonadiabatic electron transfer reactions

NASA Astrophysics Data System (ADS)

Zhu, Jianjun; Wang, Jianji; Stell, George

2006-10-01

The activation energy and ligand reorganization energy for nonadiabatic electron transfer reactions in chemical and biological systems are investigated in this paper. The free energy surfaces and the activation energy are derived exactly in the general case in which the ligand vibration frequencies are not equal. The activation energy is derived by free energy minimization at the transition state. Our formulation leads to the Marcus-Hush [J. Chem. Phys. 24, 979 (1956); 98, 7170 (1994); 28, 962 (1958)] results in the equal-frequency limit and also generalizes the Marcus-Sumi [J. Chem. Phys. 84, 4894 (1986)] model in the context of studying the solvent dynamic effect on electron transfer reactions. It is found that when the ligand vibration frequencies are different, the activation energy derived from the Marcus-Hush formula deviates by 5%-10% from the exact value. If the reduced reorganization energy approximation is introduced in the Marcus-Hush formula, the result is almost exact.

Simple shearing flow of dry soap foams with TCP structure[Tetrahedrally Close-Packed

DOE Office of Scientific and Technical Information (OSTI.GOV)

REINELT,DOUGLAS A.; KRAYNIK,ANDREW M.

2000-02-16

The microrheology of dry soap foams subjected to large, quasistatic, simple shearing deformations is analyzed. Two different monodisperse foams with tetrahedrally close-packed (TCP) structure are examined: Weaire-Phelan (A15) and Friauf-Laves (C15). The elastic-plastic response is evaluated by calculating foam structures that minimize total surface area at each value of strain. The minimal surfaces are computed with the Surface Evolver program developed by Brakke. The foam geometry and macroscopic stress are piecewise continuous functions of strain. The stress scales as T/V{sup 1/3} where T is surface tension and V is cell volume. Each discontinuity corresponds to large changes in foam geometrymore » and topology that restore equilibrium to unstable configurations that violate Plateau's laws. The instabilities occur when the length of an edge on a polyhedral foam cell vanishes. The length can tend to zero smoothly or abruptly with strain. The abrupt case occurs when a small increase in strain changes the energy profile in the neighborhood of a foam structure from a local minimum to a saddle point, which can lead to symmetry-breaking bifurcations. In general, the new foam topology associated with each stable solution branch results from a cascade of local topology changes called T1 transitions. Each T1 cascade produces different cell neighbors, reduces surface energy, and provides an irreversible, film-level mechanism for plastic yield behavior. Stress-strain curves and average stresses are evaluated by examining foam orientations that admit strain-periodic behavior. For some orientations, the deformation cycle includes Kelvin cells instead of the original TCP structure; but the foam does not remain perfectly ordered. Bifurcations during subsequent T1 cascades lead to disorder and can even cause strain localization.« less

Equilibria Configurations for Epitaxial Crystal Growth with Adatoms

NASA Astrophysics Data System (ADS)

Caroccia, Marco; Cristoferi, Riccardo; Dietrich, Laurent

2018-05-01

The behavior of a surface energy F}(E,u)} , where E is a set of finite perimeter and u\\in L^1(partial^{*} E, R_+) , is studied. These energies have been recently considered in the context of materials science to derive a new model in crystal growth that takes into account the effect of atoms, the freely diffusing on the surface (called adatoms), which are responsible for morphological evolution through an attachment and detachment process. Regular critical points, the existence and uniqueness of minimizers are discussed and the relaxation of F in a general setting under the L 1 convergence of sets and the vague convergence of measures is characterized. This is part of an ongoing project aimed at an analytical study of diffuse interface approximations of the associated evolution equations.

Solar Energy Development and Aquatic Ecosystems in the Southwestern United States: Potential Impacts, Mitigation, and Research Needs

NASA Astrophysics Data System (ADS)

Grippo, Mark; Hayse, John W.; O'Connor, Ben L.

2015-01-01

The cumulative impacts of utility-scale solar energy facilities on aquatic ecosystems in the Southwestern United States are of concern, considering the many existing regional anthropogenic stressors. We review the potential impacts of solar energy development on aquatic habitat and biota. The greatest potential for impacts is related to the loss, fragmentation, or prolonged drying of ephemeral water bodies and drainage networks resulting from the loss of desert washes within the construction footprint of the facility. Groundwater-dependent aquatic habitat may also be affected by operational groundwater withdrawal in the case of water-intensive solar technologies. Solar panels have also been found to attract aquatic insects and waterbirds, potentially resulting in mortality. Avoiding construction activity near perennial and intermittent surface waters is the primary means of reducing impacts on aquatic habitats, followed by measures to minimize erosion, sedimentation, and contaminant inputs into waterways. Currently, significant data gaps make solar facility impact assessment and mitigation more difficult. Examples include the need for more regional and site-specific studies of surface-groundwater connectivity, more detailed maps of regional stream networks and riparian vegetation corridors, as well as surveys of the aquatic communities inhabiting ephemeral streams. In addition, because they often lack regulatory protection, there is also a need to develop valuation criteria for ephemeral waters based on their ecological and hydrologic function within the landscape. By addressing these research needs, we can achieve the goal of greater reliance on solar energy, while at the same time minimizing impacts on desert ecosystems.

Scanning electron microscopy of real and artificial kidney stones before and after Thulium fiber laser ablation in air and water

NASA Astrophysics Data System (ADS)

Hardy, Luke A.; Irby, Pierce B.; Fried, Nathaniel M.

2018-02-01

We investigated proposed mechanisms of laser lithotripsy, specifically for the novel, experimental Thulium fiber laser (TFL). Previous lithotripsy studies with the conventional Holmium:YAG laser noted a primary photothermal mechanism (vaporization). Our hypothesis is that an additional mechanical effect (fragmentation) occurs due to vaporization of water in stone material from high absorption of energy, called micro-explosions. The TFL irradiated calcium oxalate monohydrate (COM) and uric acid (UA) stones, as well as artificial stones (Ultracal30 and BegoStone), in air and water environments. TFL energy was varied to determine the relative effect on the ablation mechanism. Scanning electron microscopy (SEM) was used to study qualitative and characteristic changes in surface topography with correlation to presumed ablation mechanisms. Laser irradiation of stones in air produced charring and melting of the stone surface consistent with a photothermal effect and minimal fragmentation, suggesting no mechanical effect from micro-explosions. For COM stones ablated in water, there was prominent fragmentation in addition to recognized photothermal effects, supporting dual mechanisms during TFL lithotripsy. For UA stones, there were minimal photothermal effects, and dominant effects were mechanical. By increasing TFL pulse energy, a greater mechanical effect was demonstrated for both stone types. For artificial stones, there was no significant evidence of mechanical effects. TFL laser lithotripsy relies on two prominent mechanisms for stone ablation, photothermal and mechanical. Water is necessary for the mechanical effect which can be augmented by increasing pulse energy. Artificial stones may not provide a predictive model for mechanical effects during laser lithotripsy.

Solar energy development and aquatic ecosystems in the southwestern United States: potential impacts, mitigation, and research needs.

PubMed

Grippo, Mark; Hayse, John W; O'Connor, Ben L

2015-01-01

The cumulative impacts of utility-scale solar energy facilities on aquatic ecosystems in the Southwestern United States are of concern, considering the many existing regional anthropogenic stressors. We review the potential impacts of solar energy development on aquatic habitat and biota. The greatest potential for impacts is related to the loss, fragmentation, or prolonged drying of ephemeral water bodies and drainage networks resulting from the loss of desert washes within the construction footprint of the facility. Groundwater-dependent aquatic habitat may also be affected by operational groundwater withdrawal in the case of water-intensive solar technologies. Solar panels have also been found to attract aquatic insects and waterbirds, potentially resulting in mortality. Avoiding construction activity near perennial and intermittent surface waters is the primary means of reducing impacts on aquatic habitats, followed by measures to minimize erosion, sedimentation, and contaminant inputs into waterways. Currently, significant data gaps make solar facility impact assessment and mitigation more difficult. Examples include the need for more regional and site-specific studies of surface-groundwater connectivity, more detailed maps of regional stream networks and riparian vegetation corridors, as well as surveys of the aquatic communities inhabiting ephemeral streams. In addition, because they often lack regulatory protection, there is also a need to develop valuation criteria for ephemeral waters based on their ecological and hydrologic function within the landscape. By addressing these research needs, we can achieve the goal of greater reliance on solar energy, while at the same time minimizing impacts on desert ecosystems.

Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks.

PubMed

Yao, Kun; Parkhill, John

2016-03-08

We demonstrate a convolutional neural network trained to reproduce the Kohn-Sham kinetic energy of hydrocarbons from an input electron density. The output of the network is used as a nonlocal correction to conventional local and semilocal kinetic functionals. We show that this approximation qualitatively reproduces Kohn-Sham potential energy surfaces when used with conventional exchange correlation functionals. The density which minimizes the total energy given by the functional is examined in detail. We identify several avenues to improve on this exploratory work, by reducing numerical noise and changing the structure of our functional. Finally we examine the features in the density learned by the neural network to anticipate the prospects of generalizing these models.

Effect of surficial disturbance on exchange between groundwater and surface water in nearshore margins

USGS Publications Warehouse

Rosenberry, Donald O.; Toran, Laura; Nyquist, Jonathan E.

2010-01-01

Low‐permeability sediments situated at or near the sediment‐water interface can influence seepage in nearshore margins, particularly where wave energy or currents are minimal. Seepage meters were used to quantify flow across the sediment‐water interface at two lakes where flow was from surface water to groundwater. Disturbance of the sediment bed substantially increased seepage through the sandy sediments of both lakes. Seepage increased by factors of 2.6 to 7.7 following bed disturbance at seven of eight measurement locations at Mirror Lake, New Hampshire, where the sediment representing the greatest restriction to flow was situated at the sediment‐water interface. Although the veneer of low‐permeability sediment was very thin and easily disturbed, accumulation on the bed surface was aided by a physical setting that minimized wind‐generated waves and current. At Lake Belle Taine, Minnesota, where pre‐disturbance downward seepage was smaller than at Mirror Lake, but hydraulic gradients were very large, disturbance of a 20 to 30 cm thick medium sand layer resulted in increases in seepage of 2 to 3 orders of magnitude. Exceptionally large seepage rates, some exceeding 25,000 cm/d, were recorded following bed disturbance. Since it is common practice to walk on the bed while installing or making seepage measurements, disruption of natural seepage rates may be a common occurrence in nearshore seepage studies. Disturbance of the bed should be avoided or minimized when utilizing seepage meters in shallow, nearshore settings, particularly where waves or currents are infrequent or minimal.

Multiply Surface-Functionalized Nanoporous Carbon for Vehicular Hydrogen Storage

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pfeifer, Peter; Gillespie, Andrew; Stalla, David

The purpose of the project “Multiply Surface-Functionalized Nanoporous Carbon for Vehicular Hydrogen Storage” is the development of materials that store hydrogen (H 2) by adsorption in quantities and at conditions that outperform current compressed-gas H 2 storage systems for electric power generation from hydrogen fuel cells (HFCs). Prominent areas of interest for HFCs are light-duty vehicles (“hydrogen cars”) and replacement of batteries with HFC systems in a wide spectrum of applications, ranging from forklifts to unmanned areal vehicles to portable power sources. State-of-the-art compressed H 2 tanks operate at pressures between 350 and 700 bar at ambient temperature and storemore » 3-4 percent of H 2 by weight (wt%) and less than 25 grams of H 2 per liter (g/L) of tank volume. Thus, the purpose of the project is to engineer adsorbents that achieve storage capacities better than compressed H 2 at pressures less than 350 bar. Adsorption holds H 2 molecules as a high-density film on the surface of a solid at low pressure, by virtue of attractive surface-gas interactions. At a given pressure, the density of the adsorbed film is the higher the stronger the binding of the molecules to the surface is (high binding energies). Thus, critical for high storage capacities are high surface areas, high binding energies, and low void fractions (high void fractions, such as in interstitial space between adsorbent particles, “waste” storage volume by holding hydrogen as non-adsorbed gas). Coexistence of high surface area and low void fraction makes the ideal adsorbent a nanoporous monolith, with pores wide enough to hold high-density hydrogen films, narrow enough to minimize storage as non-adsorbed gas, and thin walls between pores to minimize the volume occupied by solid instead of hydrogen. A monolith can be machined to fit into a rectangular tank (low pressure, conformable tank), cylindrical tank (high pressure), or other tank shape without any waste of volume.« less

Water and Carbon Dioxide Adsorption at Olivine Surfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kerisit, Sebastien N.; Bylaska, Eric J.; Felmy, Andrew R.

2013-11-14

Plane-wave density functional theory (DFT) calculations were performed to simulate water and carbon dioxide adsorption at the (010) surface of five olivine minerals, namely, forsterite (Mg2SiO4), calcio-olivine (Ca2SiO4), tephroite (Mn2SiO4), fayalite (Fe2SiO4), and Co-olivine (Co2SiO4). Adsorption energies per water molecule obtained from energy minimizations varied from -78 kJ mol-1 for fayalite to -128 kJ mol-1 for calcio-olivine at sub-monolayer coverage and became less exothermic as coverage increased. In contrast, carbon dioxide adsorption energies at sub-monolayer coverage ranged from -20 kJ mol-1 for fayalite to -59 kJ mol-1 for calcio-olivine. Therefore, the DFT calculations show a strong driving force for carbonmore » dioxide displacement by water at the surface of all olivine minerals in a competitive adsorption scenario. Additionally, adsorption energies for both water and carbon dioxide were found to be more exothermic for the alkaline-earth (AE) olivines than for the transition-metal (TM) olivines and to not correlate with the solvation enthalpies of the corresponding divalent cations. However, a correlation was obtained with the charge of the surface divalent cation indicating that the more ionic character of the AE cations in the olivine structure relative to the TM cations leads to greater interactions with adsorbed water and carbon dioxide molecules at the surface and thus more exothermic adsorption energies for the AE olivines. For calcio-olivine, which exhibits the highest divalent cation charge of the five olivines, ab initio molecular dynamics simulations showed that this effect leads both water and carbon dioxide to react with the surface and form hydroxyl groups and a carbonate-like species, respectively.« less

Forecasting and evaluating patterns of energy development in southwestern Wyoming

USGS Publications Warehouse

Garman, Steven L.

2015-01-01

The effects of future oil and natural gas development in southwestern Wyoming on wildlife populations are topical to conservation of the sagebrush steppe ecosystem. To aid in understanding these potential effects, the U.S. Geological Survey developed an Energy Footprint simulation model that forecasts the amount and pattern of energy development under different assumptions of development rates and well-drilling methods. The simulated disturbance patterns produced by the footprint model are used to assess the potential effects on wildlife habitat and populations. A goal of this modeling effort is to use measures of energy production (number of simulated wells), well-pad and road-surface disturbance, and potential effects on wildlife to identify build-out designs that minimize the physical and ecological footprint of energy development for different levels of energy production and development costs.

Combining energy and Laplacian regularization to accurately retrieve the depth of brain activity of diffuse optical tomographic data

NASA Astrophysics Data System (ADS)

Chiarelli, Antonio M.; Maclin, Edward L.; Low, Kathy A.; Mathewson, Kyle E.; Fabiani, Monica; Gratton, Gabriele

2016-03-01

Diffuse optical tomography (DOT) provides data about brain function using surface recordings. Despite recent advancements, an unbiased method for estimating the depth of absorption changes and for providing an accurate three-dimensional (3-D) reconstruction remains elusive. DOT involves solving an ill-posed inverse problem, requiring additional criteria for finding unique solutions. The most commonly used criterion is energy minimization (energy constraint). However, as measurements are taken from only one side of the medium (the scalp) and sensitivity is greater at shallow depths, the energy constraint leads to solutions that tend to be small and superficial. To correct for this bias, we combine the energy constraint with another criterion, minimization of spatial derivatives (Laplacian constraint, also used in low resolution electromagnetic tomography, LORETA). Used in isolation, the Laplacian constraint leads to solutions that tend to be large and deep. Using simulated, phantom, and actual brain activation data, we show that combining these two criteria results in accurate (error <2 mm) absorption depth estimates, while maintaining a two-point spatial resolution of <24 mm up to a depth of 30 mm. This indicates that accurate 3-D reconstruction of brain activity up to 30 mm from the scalp can be obtained with DOT.

Evapotranspiration and surface energy balance across an agricultural-urban landscape gradient in Southern California, USA.

NASA Astrophysics Data System (ADS)

Shiflett, S. A.; Anderson, R. G.; Jenerette, D.

2014-12-01

Urbanization substantially affects energy, surface and air temperature, and hydrology due to extensive modifications in land surface properties such as vegetation, albedo, thermal capacity and soil moisture. The magnitude and direction of these alterations depends heavily on the type of urbanization that occurs. We investigated energy balance variation in a local network of agricultural and urban ecosystems using the eddy covariance method to better understand how vegetation fraction and degree of urbanization affects energy exchanges between the land surface and the atmosphere. We deployed eddy flux systems within a well-irrigated, agricultural citrus orchard, a moderately developed urban zone with a substantial amount of local vegetative cover, and an intensely developed urban zone with minimal vegetative cover and increased impervious surfaces relative to the other two sites. Latent energy (LE) fluxes in the agricultural area ranged from 7.9 ± 1.4 W m-2 (nighttime) to 168.7 ± 6.2 W m-2 (daytime) compared to 10.2 ± 3.5 W m-2 and 40.6 ± 4.1 W m-2, respectively, for the moderately developed urban area. Sensible energy (H) fluxes ranged from -9.1 ± 1.0 W m-2 (nighttime) to 119 ± 7.0 W m-2 (daytime) in the agricultural area compared to 9.6 ± 2.6 W m-2 and 134 ± 6.0 W m-2, respectively, for the moderately developed urban zone. Daytime LE is reduced with increasing urbanization; however, daily cycles of LE are less recognizable in urban areas compared to distinct daily cycles obtained above a mature citrus crop. In contrast, both daytime and nighttime H increases with increasing degree of urbanization. Reduction in vegetation and increases in impervious surfaces along an urbanization gradient leads to alterations in energy balance, which are associated with microclimate and water use changes.

Diffusion on Cu surfaces

NASA Technical Reports Server (NTRS)

Karimi, Majid

1993-01-01

Understanding surface diffusion is essential in understanding surface phenomena, such as crystal growth, thin film growth, corrosion, physisorption, and chemisorption. Because of its importance, various experimental and theoretical efforts have been directed to understand this phenomena. The Field Ion Microscope (FIM) has been the major experimental tool for studying surface diffusion. FIM have been employed by various research groups to study surface diffusion of adatoms. Because of limitations of the FIM, such studies are only limited to a few surfaces: nickel, platinum, aluminum, iridium, tungsten, and rhodium. From the theoretical standpoint, various atomistic simulations are performed to study surface diffusion. In most of these calculations the Embedded Atom Method (EAM) along with the molecular static (MS) simulation are utilized. The EAM is a semi-empirical approach for modeling the interatomic interactions. The MS simulation is a technique for minimizing the total energy of a system of particles with respect to the positions of its particles. One of the objectives of this work is to develop the EAM functions for Cu and use them in conjunction with the molecular static (MS) simulation to study diffusion of a Cu atom on a perfect as well as stepped Cu(100) surfaces. This will provide a test of the validity of the EAM functions on Cu(100) surface and near the stepped environments. In particular, we construct a terrace-ledge-kink (TLK) model and calculate the migration energies of an atom on a terrace, near a ledge site, near a kink site, and going over a descending step. We have also calculated formation energies of an atom on the bare surface, a vacancy in the surface, a stepped surface, and a stepped-kink surface. Our results are compared with the available experimental and theoretical results.

Surface charge control for zwitterionic polymer brushes: Tailoring surface properties to antifouling applications.

PubMed

Guo, Shanshan; Jańczewski, Dominik; Zhu, Xiaoying; Quintana, Robert; He, Tao; Neoh, Koon Gee

2015-08-15

Electrostatic interactions play an important role in adhesion phenomena particularly for biomacromolecules and microorganisms. Zero charge valence of zwitterions has been claimed as the key to their antifouling properties. However, due to the differences in the relative strength of their acid and base components, zwitterionic materials may not be charge neutral in aqueous environments. Thus, their charge on surfaces should be further adjusted for a specific pH environment, e.g. physiological pH typical in biomedical applications. Surface zeta potential for thin polymeric films composed of polysulfobetaine methacrylate (pSBMA) brushes is controlled through copolymerizing zwitterionic SBMA and cationic methacryloyloxyethyltrimethyl ammonium chloride (METAC) via surface-initiated atom transfer polymerization. Surface properties including zeta potential, roughness, free energy and thickness are measured and the antifouling performance of these surfaces is assessed. The zeta potential of pSBMA brushes is -40 mV across a broad pH range. By adding 2% METAC, the zeta potential of pSBMA can be tuned to zero at physiological pH while minimally affecting other physicochemical properties including dry brush thickness, surface free energy and surface roughness. Surfaces with zero and negative zeta potential best resist fouling by bovine serum albumin, Escherichia coli and Staphylococcus aureus. Surfaces with zero zeta potential also reduce fouling by lysozyme more effectively than surfaces with negative and positive zeta potential. Copyright © 2015 Elsevier Inc. All rights reserved.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Boreyko, Jonathan B.; Srijanto, Bernadeta R.; Nguyen, Trung Dac

Water suspended on chilled superhydrophobic surfaces exhibits delayed freezing; however, the interdrop growth of frost through subcooled condensate forming on the surface seems unavoidable in humid environments. It is therefore of great practical importance to determine whether facile defrosting is possible on superhydrophobic surfaces. Here in this paper, we report that nanostructured superhydrophobic surfaces promote the growth of frost in a suspended Cassie state, enabling its dynamic removal upon partial melting at low tilt angles (<15°). The dynamic removal of the melting frost occurred in two stages: spontaneous dewetting followed by gravitational mobilization. This dynamic defrosting phenomenon is driven bymore » the low contact angle hysteresis of the defrosted meltwater relative to frost on microstructured superhydrophobic surfaces, which forms in the impaled Wenzel state. Dynamic defrosting on nanostructured superhydrophobic surfaces minimizes the time, heat, and gravitational energy required to remove frost from the surface, and is of interest for a variety of systems in cold and humid environments.« less

SFG and AFM Studies of Polymer Surface Monolayers

NASA Astrophysics Data System (ADS)

Somorjai, Gabor A.

2003-03-01

Sum frequency generation vibrational spectroscopy and atomic force microscopy techniques were utilized to study the structure and composition of polymer surfaces ranging from polyethylene and polypropylene to copolymers of polyurethane and polystyrene. The surface methyl groups aligned perpendicular to the surface above the glass transition temperature of polypropylene. Large side groups such as the phenyl group on polystyrene is also near the surface normal at the polymer-air interface. At the air interface hydrophobic groups are dominant on the polymer surface while at solid-water interface hydrophilic groups segregate to the surface. Minimizing surface energy is the cause of readjusting the surface composition at polymer-water interfaces as compared to polymer-air interfaces. Upon stretching the soft component of two-component polymer systems segregates to the surface and both the surface structure and the surface composition undergo reversible or irreversible changes depending on the magnitude of the stretch. Since the heart beat forces bio-polymers to stretch over 40 million times a year the molecular behavior due to stretching has important physiological consequences.

Development and application of an optimization procedure for flutter suppression using the aerodynamic energy concept

NASA Technical Reports Server (NTRS)

Nissim, E.; Abel, I.

1978-01-01

An optimization procedure is developed based on the responses of a system to continuous gust inputs. The procedure uses control law transfer functions which have been partially determined by using the relaxed aerodynamic energy approach. The optimization procedure yields a flutter suppression system which minimizes control surface activity in a gust environment. The procedure is applied to wing flutter of a drone aircraft to demonstrate a 44 percent increase in the basic wing flutter dynamic pressure. It is shown that a trailing edge control system suppresses the flutter instability over a wide range of subsonic mach numbers and flight altitudes. Results of this study confirm the effectiveness of the relaxed energy approach.

The Applications of NASA Mission Technologies to the Greening of Human Impact

NASA Technical Reports Server (NTRS)

Sims, Michael H.

2009-01-01

I will give an overview talk about flight software systems, robotics technologies and modeling for energy minimization as applied to vehicles and buildings infrastructures. A dominant issue in both design and operations of robotic spacecraft is the minimization of energy use. In the design and building of spacecraft increased power is acquired only at the cost of additional mass and volumes and ultimately cost. Consequently, interplanetary spacecrafts are designed to have the minimum essential power and those designs often incorporate careful timing of all power use. Operationally, the availability of power is the most influential constraint for the use of planetary surface robots, such as the Mars Exploration Rovers. The amount of driving done, the amount of science accomplished and indeed the survivability of the spacecraft itself is determined by the power available for use. For the Mars Exploration Rovers there are four tools which are used: (1) models of the rover and it s thermal and power use (2) predictive environmental models of power input and thermal environment (3) fine grained manipulation of power use (4) optimization modeling and planning tools. In this talk I will discuss possible applications of this methodology to minimizing power use on Earth, especially in buildings.

Selective protection of poly(tetra-fluoroethylene) from effects of chemical etching

DOEpatents

Martinez, Robert J.; Rye, Robert R.

1991-01-01

A photolithographic method for treating an article formed of polymeric material comprises subjecting portions of a surface of the polymeric article to ionizing radiation; and then subjecting the surface to chemical etching. The ionizing radiation treatment according to the present invention minimizes the effect of the subseuent chemical etching treatment. Thus, selective protection from the effects of chemical etching can be easily provided. The present invention has particular applicability to articles formed of fluorocarbons, such as PTFE. The ionizing radiation employed in the method may comprise Mg(k.alpha.) X-rays or lower-energy electrons.

Delayed Shutters For Dual-Beam Molecular Epitaxy

NASA Technical Reports Server (NTRS)

Grunthaner, Frank J.; Liu, John L.; Hancock, Bruce

1989-01-01

System of shutters for dual-molecular-beam epitaxy apparatus delays start of one beam with respect to another. Used in pulsed-beam equipment for deposition of low-dislocation layers of InAs on GaAs substrates, system delays application of arsenic beam with respect to indium beam to assure proper stoichiometric proportions on newly forming InAs surface. Reflectance high-energy electron diffraction (RHEED) instrument used to monitor condition of evolving surface of deposit. RHEED signal used to time pulsing of molecular beams in way that minimizes density of defects and holds lattice constant of InAs to that of GaAs substrate.

A study of water electrolysis using ionic polymer-metal composite for solar energy storage

NASA Astrophysics Data System (ADS)

Keow, Alicia; Chen, Zheng

2017-04-01

Hydrogen gas can be harvested via the electrolysis of water. The gas is then fed into a proton exchange membrane fuel cell (PEMFC) to produce electricity with clean emission. Ionic polymer-metal composite (IPMC), which is made from electroplating a proton-conductive polymer film called Nafion encourages ion migration and dissociation of water under application of external voltage. This property has been proven to be able to act as catalyst for the electrolysis of pure water. This renewable energy system is inspired by photosynthesis. By using solar panels to gather sunlight as the source of energy, the generation of electricity required to activate the IPMC electrolyser is acquired. The hydrogen gas is collected as storable fuel and can be converted back into energy using a commercial fuel cell. The goal of this research is to create a round-trip energy efficient system which can harvest solar energy, store them in the form of hydrogen gas and convert the stored hydrogen back to electricity through the use of fuel cell with minimal overall losses. The effect of increasing the surface area of contact is explored through etching of the polymer electrolyte membrane (PEM) with argon plasma or manually sanding the surface and how it affects the increase of energy conversion efficiency of the electrolyser. In addition, the relationship between temperature and the IPMC is studied. Experimental results demonstrated that increases in temperature of water and changes in surface area contact correlate with gas generation.

Periodic minimal surfaces

NASA Astrophysics Data System (ADS)

Mackay, Alan L.

1985-04-01

A minimal surface is one for which, like a soap film with the same pressure on each side, the mean curvature is zero and, thus, is one where the two principal curvatures are equal and opposite at every point. For every closed circuit in the surface, the area is a minimum. Schwarz1 and Neovius2 showed that elements of such surfaces could be put together to give surfaces periodic in three dimensions. These periodic minimal surfaces are geometrical invariants, as are the regular polyhedra, but the former are curved. Minimal surfaces are appropriate for the description of various structures where internal surfaces are prominent and seek to adopt a minimum area or a zero mean curvature subject to their topology; thus they merit more complete numerical characterization. There seem to be at least 18 such surfaces3, with various symmetries and topologies, related to the crystallographic space groups. Recently, glyceryl mono-oleate (GMO) was shown by Longley and McIntosh4 to take the shape of the F-surface. The structure postulated is shown here to be in good agreement with an analysis of the fundamental geometry of periodic minimal surfaces.

What energy functions can be minimized via graph cuts?

PubMed

Kolmogorov, Vladimir; Zabih, Ramin

2004-02-01

In the last few years, several new algorithms based on graph cuts have been developed to solve energy minimization problems in computer vision. Each of these techniques constructs a graph such that the minimum cut on the graph also minimizes the energy. Yet, because these graph constructions are complex and highly specific to a particular energy function, graph cuts have seen limited application to date. In this paper, we give a characterization of the energy functions that can be minimized by graph cuts. Our results are restricted to functions of binary variables. However, our work generalizes many previous constructions and is easily applicable to vision problems that involve large numbers of labels, such as stereo, motion, image restoration, and scene reconstruction. We give a precise characterization of what energy functions can be minimized using graph cuts, among the energy functions that can be written as a sum of terms containing three or fewer binary variables. We also provide a general-purpose construction to minimize such an energy function. Finally, we give a necessary condition for any energy function of binary variables to be minimized by graph cuts. Researchers who are considering the use of graph cuts to optimize a particular energy function can use our results to determine if this is possible and then follow our construction to create the appropriate graph. A software implementation is freely available.

Energy Efficient High-Pressure Turbine Leakage Technology Report

NASA Technical Reports Server (NTRS)

Gardner, W. B.

1980-01-01

The leakage test program was one of such supporting technology programs structured to provide guidance to the Energy Efficient Engine High Pressure Turbine Component Design Effort. Leakage reduction techniques were identified and evaluated. Test models were used to simulate component leak paths and to evaluate leakage reduction techniques. These models simulated the blade/disk attachment, the vane inner platform attachment, and the vane outer platform attachment combined with the blade outer airseal. Disk blade attachment testing indicated that leakage in this area could be reduced to very low levels by paying careful attention to the tolerances along the contact surface between the blade vibration damper and the blade platform contact surface. The aim of feather seal testing was to achieve a goal for an effective leakage gap of one mil (.001 inch) per inch of feather seal length. Results indicated that effective gaps even below the goal level were achievable by (1) maintaining close tolerances between feather seals and their slots to minimize end gaps and limit seal rotation, (2) avoiding feather seal overlap, and (3) minimizing feather seal intersections. W seals were shown to be effective leakage control devices. Wire rope, in its present state of development, was shown not to be an effective sealing concept for application to the component design.

A microbeam slit system for high beam currents

NASA Astrophysics Data System (ADS)

Vallentin, T.; Moser, M.; Eschbaumer, S.; Greubel, C.; Haase, T.; Reichart, P.; Rösch, T.; Dollinger, G.

2015-04-01

A new microbeam slit system for high beam currents of 10 μA was built up to improve the brightness transport of a proton beam with a kinetic energy of up to 25 MeV into the microprobe SNAKE. The new slit system features a position accuracy of less than 1 μm under normal operating conditions and less than 2 μm if the beam is switched on and off. The thermal management with a powerful watercooling and potential-free thermocouple feedback controlled heating cables is optimized for constant slit aperture at thermal power input of up to 250 W. The transparent zone is optimized to 0.7 μm due to the use of tungsten formed to a cylindrical surface with a radius r = 100 mm and mechanically lapped surface to minimize small angle scattering effects and to minimize the number of ions passing the slits with low energy loss. Electrical isolation of the slit tip enables slit current monitoring, e.g. for tandem accelerator feedback control. With the ability to transport up to 10 μA of protons with the new microslit system, the brightness Bexp transported into the microprobe was increased by a factor of 2 compared to low current injection using the old slit system.

Effect of Machining Parameters on Oxidation Behavior of Mild Steel

NASA Astrophysics Data System (ADS)

Majumdar, P.; Shekhar, S.; Mondal, K.

2015-01-01

This study aims to find out a correlation between machining parameters, resultant microstructure, and isothermal oxidation behavior of lathe-machined mild steel in the temperature range of 660-710 °C. The tool rake angles "α" used were +20°, 0°, and -20°, and cutting speeds used were 41, 232, and 541 mm/s. Under isothermal conditions, non-machined and machined mild steel samples follow parabolic oxidation kinetics with activation energy of 181 and ~400 kJ/mol, respectively. Exaggerated grain growth of the machined surface was observed, whereas, the center part of the machined sample showed minimal grain growth during oxidation at higher temperatures. Grain growth on the surface was attributed to the reduction of strain energy at high temperature oxidation, which was accumulated on the sub-region of the machined surface during machining. It was also observed that characteristic surface oxide controlled the oxidation behavior of the machined samples. This study clearly demonstrates the effect of equivalent strain, roughness, and grain size due to machining, and subsequent grain growth on the oxidation behavior of the mild steel.

Surface microroughness of ion-beam etched optical surfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Savvides, N.

2005-03-01

Ion-beam etching (IBE) and ion-beam figuring techniques using low-energy ion-beam sources have been applied for more than ten years in the fabrication and finishing of extremely smooth high-performance optics. We used optical interferometric techniques and atomic force microscopy to study the evolution of the surface root-mean-square (rms) microroughness, Rq, as a function of depth of a material removed (0-3000 nm) by a broad ion-beam source (Ar{sup +} ions of energy 600 eV and ion current density of 1 mA cm{sup -2}). Highly polished samples of fused silica and Zerodur (Rq{approx}3.5 A) showed a small decrease in microroughness (to 2.5 A)more » after 3000-nm IBE removal while an ultrapolished single-crystal sapphire sample (Rq{approx}1 A rms) retained its very low microroughness during IBE. Power spectral density functions over the spatial frequency interval of measurement (f=5x10{sup -3}-25 {mu}m{sup -1}) indicate that the IBE surfaces have minimal subsurface damage and low optical scatter.« less

Transport properties of ultra-thin VO2 films on (001) TiO2 grown by reactive molecular-beam epitaxy

NASA Astrophysics Data System (ADS)

Paik, Hanjong; Moyer, Jarrett A.; Spila, Timothy; Tashman, Joshua W.; Mundy, Julia A.; Freeman, Eugene; Shukla, Nikhil; Lapano, Jason M.; Engel-Herbert, Roman; Zander, Willi; Schubert, Jürgen; Muller, David A.; Datta, Suman; Schiffer, Peter; Schlom, Darrell G.

2015-10-01

We report the growth of (001)-oriented VO2 films as thin as 1.5 nm with abrupt and reproducible metal-insulator transitions (MIT) without a capping layer. Limitations to the growth of thinner films with sharp MITs are discussed, including the Volmer-Weber type growth mode due to the high energy of the (001) VO2 surface. Another key limitation is interdiffusion with the (001) TiO2 substrate, which we quantify using low angle annular dark field scanning transmission electron microscopy in conjunction with electron energy loss spectroscopy. We find that controlling island coalescence on the (001) surface and minimization of cation interdiffusion by using a low growth temperature followed by a brief anneal at higher temperature are crucial for realizing ultrathin VO2 films with abrupt MIT behavior.

Rectifying the output of vibrational piezoelectric energy harvester using quantum dots

NASA Astrophysics Data System (ADS)

Li, Lijie

2017-03-01

Piezoelectric energy harvester scavenges mechanical vibrations and generates electricity. Researchers have strived to optimize the electromechanical structures and to design necessary external power management circuits, aiming to deliver high power and rectified outputs ready for serving as batteries. Complex deformation of the mechanical structure results in charges with opposite polarities appearing on same surface, leading to current loss in the attached metal electrode. External power management circuits such as rectifiers comprise diodes that consume power and have undesirable forward bias. To address the above issues, we devise a novel integrated piezoelectric energy harvesting device that is structured by stacking a layer of quantum dots (QDs) and a layer of piezoelectric material. We find that the QD can rectify electrical charges generated from the piezoelectric material because of its adaptable conductance to the electrochemical potentials of both sides of the QDs layer, so that electrical current causing energy loss on the same surface of the piezoelectric material can be minimized. The QDs layer has the potential to replace external rectification circuits providing a much more compact and less power-consumption solution.

New solution decomposition and minimization schemes for Poisson-Boltzmann equation in calculation of biomolecular electrostatics

NASA Astrophysics Data System (ADS)

Xie, Dexuan

2014-10-01

The Poisson-Boltzmann equation (PBE) is one widely-used implicit solvent continuum model in the calculation of electrostatic potential energy for biomolecules in ionic solvent, but its numerical solution remains a challenge due to its strong singularity and nonlinearity caused by its singular distribution source terms and exponential nonlinear terms. To effectively deal with such a challenge, in this paper, new solution decomposition and minimization schemes are proposed, together with a new PBE analysis on solution existence and uniqueness. Moreover, a PBE finite element program package is developed in Python based on the FEniCS program library and GAMer, a molecular surface and volumetric mesh generation program package. Numerical tests on proteins and a nonlinear Born ball model with an analytical solution validate the new solution decomposition and minimization schemes, and demonstrate the effectiveness and efficiency of the new PBE finite element program package.

Engineering Platinum Alloy Electrocatalysts in Nanoscale for PEMFC Application

DOE Office of Scientific and Technical Information (OSTI.GOV)

He, Ting

2016-03-01

Fuel cells are expected to be a key next-generation energy source used for vehicles and homes, offering high energy conversion efficiency and minimal pollutant emissions. However, due to large overpotentials on anode and cathode, the efficiency is still much lower than theoretically predicted. During the past decades, considerable efforts have been made to investigate synergy effect of platinum alloyed with base metals. But, engineering the alloy particles in nanoscale has been a challenge. Most important challenges in developing nanostructured materials are the abilities to control size, monodispersity, microcomposition, and even morphology or self-assembly capability, so called Nanomaterials-by-Design, which requires interdisciplinarymore » collaborations among computational modeling, chemical synthesis, nanoscale characterization as well as manufacturing processing. Electrocatalysts, particularly fuel cell catalysts, are dramatically different from heterogeneous catalysts because the surface area in micropores cannot be electrochemically controlled on the same time scale as more transport accessible surfaces. Therefore, electrocatalytic architectures need minimal microporous surface area while maximizing surfaces accessible through mesopores or macropores, and to "pin" the most active, highest performance physicochemical state of the materials even when exposed to thermodynamic forces, which would otherwise drive restructuring, crystallization, or densification of the nanoscale materials. In this presentation, results of engineering nanoscale platinum alloy particles down to 2 ~ 4 nm will be discussed. Based on nature of alloyed base metals, various synthesis technologies have been studied and developed to achieve capabilities of controlling particle size and particle microcomposition, namely, core-shell synthesis, microemulsion technique, thermal decomposition process, surface organometallic chemical method, etc. The results show that by careful engineering the particle size and microcomposition in nanoscale, it is able to achieve superior electrocatalytic activities comparing with traditional preparative methods. Examples to be discussed are high surface area carbon supported Pt, PtM binary, and PtMN ternary alloys, their synthesis processes, characterizations and electrocatalytic activities towards molecular oxygen reduction.« less

Mitigation of biofouling using coatings: Year 2. Quarterly progress report No. 1. Calspan report 6782-M-5

DOE Office of Scientific and Technical Information (OSTI.GOV)

Meyer, A.E.; King, R.W.

1982-01-15

Objectives of this project are to evaluate benefits associated with control of the surface energetic properties of materials used in heat exchangers; and to identify preferred ranges of these surface conditions that minimize deposits of biological fouling known to deteriorate heat exchange efficiencies in seawater, brackish water, and freshwater systems. The technical approach employed uses special diagnostic plates in novel flow cells where fluid flow conditions can be well-controlled, modifying the surface chemistry and surface energy of the plates with very thin coatings and examining the earliest events of biofouling caused by macromolecules and microbial organisms. For the present phasemore » of the project (Year 2), attention will be focussed on biofouling in a freshwater/brackish water system.« less

Wrapping a liquid drop with a thin elastic sheet

NASA Astrophysics Data System (ADS)

Paulsen, Joseph; Démery, Vincent; Davidovitch, Benny; Santangelo, Chris; Russell, Thomas; Menon, Narayanan

2014-11-01

We study the wrapping of a liquid drop by an initially-planar ultrathin (~ 100 nm) circular sheet. These elastic sheets can completely relax compressive stresses by forming wrinkles. In the experiment, we find that when a small fraction of the drop is covered, the overall shape of the sheet (i.e. averaging over the wrinkles) is axisymmetric. As we shrink the drop further, the sheet develops radial folds that break the axisymmetry of the sheet and the drop. Our data are consistent with a model where the sheet selects the shape that minimizes the exposed liquid surface area. We thus identify a ``geometric wrapping'' regime, where the partially-wrapped shape depends only on the relative radii of the sheet and the drop; the global breaking of axisymmetry is independent of the elastic energy of the deformed sheet. This regime requires that bending energy is negligible compared to surface energy, in contrast to the ``capillary origami'' regime where the static shape of the drop comes from a balance of bending and capillary forces.

Green ultrasound-assisted extraction of anthocyanin and phenolic compounds from purple sweet potato using response surface methodology

NASA Astrophysics Data System (ADS)

Zhu, Zhenzhou; Guan, Qingyan; Guo, Ying; He, Jingren; Liu, Gang; Li, Shuyi; Barba, Francisco J.; Jaffrin, Michel Y.

2016-01-01

Response surface methodology was used to optimize experimental conditions for ultrasound-assisted extraction of valuable components (anthocyanins and phenolics) from purple sweet potatoes using water as a solvent. The Box-Behnken design was used for optimizing extraction responses of anthocyanin extraction yield, phenolic extraction yield, and specific energy consumption. Conditions to obtain maximal anthocyanin extraction yield, maximal phenolic extraction yield, and minimal specific energy consumption were different; an overall desirability function was used to search for overall optimal conditions: extraction temperature of 68ºC, ultrasonic treatment time of 52 min, and a liquid/solid ratio of 20. The optimized anthocyanin extraction yield, phenolic extraction yield, and specific energy consumption were 4.91 mg 100 g-1 fresh weight, 3.24 mg g-1 fresh weight, and 2.07 kWh g-1, respectively, with a desirability of 0.99. This study indicates that ultrasound-assisted extraction should contribute to a green process for valorization of purple sweet potatoes.

Biofouling on polymeric heat exchanger surfaces with E. coli and native biofilms.

PubMed

Pohl, S; Madzgalla, M; Manz, W; Bart, H J

2015-01-01

The biofouling affinity of different polymeric surfaces (polypropylene, polysulfone, polyethylene terephthalate, and polyether ether ketone) in comparison to stainless steel (SS) was studied for the model bacterium Escherichia coli K12 DSM 498 and native biofilms originating from Rhine water. The biofilm mass deposited on the polymer surfaces was minimized by several magnitudes compared to SS. The cell count and the accumulated biomass of E. coli on the polymer surfaces showed an opposing linear trend. The promising low biofilm formation on the polymers is attributed to the combination of inherent surface properties (roughness, surface energy and hydrophobicity) when compared to SS. The fouling characteristics of E. coli biofilms show good conformity with the more complex native biofilms investigated. The results can be utilized for the development of new polymer heat exchangers when using untreated river water as coolant or for other processes needing antifouling materials.

Optimizing ultrathin Ag films for high performance oxide-metal-oxide flexible transparent electrodes through surface energy modulation and template-stripping procedures

PubMed Central

Yang, Xi; Gao, Pingqi; Yang, Zhenhai; Zhu, Juye; Huang, Feng; Ye, Jichun

2017-01-01

Among new flexible transparent conductive electrode (TCE) candidates, ultrathin Ag film (UTAF) is attractive for its extremely low resistance and relatively high transparency. However, the performances of UTAF based TCEs critically depend on the threshold thickness for growth of continuous Ag films and the film morphologies. Here, we demonstrate that these two parameters could be strongly altered through the modulation of substrate surface energy. By minimizing the surface energy difference between the Ag film and substrate, a 9 nm UTAF with a sheet resistance down to 6.9 Ω sq−1 can be obtained using an electron-beam evaporation process. The resultant UTAF is completely continuous and exhibits smoother morphologies and smaller optical absorbances in comparison to the counterpart of granular-type Ag film at the same thickness without surface modulation. Template-stripping procedure is further developed to transfer the UTAFs to flexible polymer matrixes and construct Al2O3/Ag/MoOx (AAM) electrodes with excellent surface morphology as well as optical and electronic characteristics, including a root-mean-square roughness below 0.21 nm, a transparency up to 93.85% at 550 nm and a sheet resistance as low as 7.39 Ω sq−1. These AAM based electrodes also show superiority in mechanical robustness, thermal oxidation stability and shape memory property. PMID:28291229

Optimizing ultrathin Ag films for high performance oxide-metal-oxide flexible transparent electrodes through surface energy modulation and template-stripping procedures

NASA Astrophysics Data System (ADS)

Yang, Xi; Gao, Pingqi; Yang, Zhenhai; Zhu, Juye; Huang, Feng; Ye, Jichun

2017-03-01

Among new flexible transparent conductive electrode (TCE) candidates, ultrathin Ag film (UTAF) is attractive for its extremely low resistance and relatively high transparency. However, the performances of UTAF based TCEs critically depend on the threshold thickness for growth of continuous Ag films and the film morphologies. Here, we demonstrate that these two parameters could be strongly altered through the modulation of substrate surface energy. By minimizing the surface energy difference between the Ag film and substrate, a 9 nm UTAF with a sheet resistance down to 6.9 Ω sq-1 can be obtained using an electron-beam evaporation process. The resultant UTAF is completely continuous and exhibits smoother morphologies and smaller optical absorbances in comparison to the counterpart of granular-type Ag film at the same thickness without surface modulation. Template-stripping procedure is further developed to transfer the UTAFs to flexible polymer matrixes and construct Al2O3/Ag/MoOx (AAM) electrodes with excellent surface morphology as well as optical and electronic characteristics, including a root-mean-square roughness below 0.21 nm, a transparency up to 93.85% at 550 nm and a sheet resistance as low as 7.39 Ω sq-1. These AAM based electrodes also show superiority in mechanical robustness, thermal oxidation stability and shape memory property.

Unitized Regenerative Fuel Cell System Gas Storage-Radiator Development

NASA Technical Reports Server (NTRS)

Burke, Kenneth A.; Jakupta, Ian

2005-01-01

High-energy-density regenerative fuel cell systems that are used for energy storage require novel approaches to integrating components in order to preserve mass and volume. A lightweight unitized regenerative fuel cell (URFC) energy storage system concept is being developed at the NASA Glenn Research Center. This URFC system minimizes mass by using the surface area of the hydrogen and oxygen storage tanks as radiating heat surfaces for overall thermal control of the system. The waste heat generated by the URFC stack during charging and discharging is transferred from the cell stack to the surface of each tank by loop heat pipes, which are coiled around each tank and covered with a thin layer of thermally conductive carbon composite. The thin layer of carbon composite acts as a fin structure that spreads the heat away from the heat pipe and across the entire tank surface. Two different-sized commercial-grade composite tanks were constructed with integral heat pipes and tested in a thermal vacuum chamber to examine the feasibility of using the storage tanks as system radiators. The storage tank-radiators were subjected to different steady-state heat loads and varying heat load profiles. The surface emissivity and specific heat capacity of each tank were calculated. In the future, the results will be incorporated into a model that simulates the performance of similar radiators using lightweight, spacerated carbon composite tanks.

Vapour-mediated sensing and motility in two-component droplets

NASA Astrophysics Data System (ADS)

Cira, N. J.; Benusiglio, A.; Prakash, M.

2015-03-01

Controlling the wetting behaviour of liquids on surfaces is important for a variety of industrial applications such as water-repellent coatings and lubrication. Liquid behaviour on a surface can range from complete spreading, as in the `tears of wine' effect, to minimal wetting as observed on a superhydrophobic lotus leaf. Controlling droplet movement is important in microfluidic liquid handling, on self-cleaning surfaces and in heat transfer. Droplet motion can be achieved by gradients of surface energy. However, existing techniques require either a large gradient or a carefully prepared surface to overcome the effects of contact line pinning, which usually limit droplet motion. Here we show that two-component droplets of well-chosen miscible liquids such as propylene glycol and water deposited on clean glass are not subject to pinning and cause the motion of neighbouring droplets over a distance. Unlike the canonical predictions for these liquids on a high-energy surface, these droplets do not spread completely but exhibit an apparent contact angle. We demonstrate experimentally and analytically that these droplets are stabilized by evaporation-induced surface tension gradients and that they move in response to the vapour emitted by neighbouring droplets. Our fundamental understanding of this robust system enabled us to construct a wide variety of autonomous fluidic machines out of everyday materials.

Collisions of excited Na atoms with H/sub 2/ molecules. I. Ab initio potential energy surfaces and qualitative discussion of the quenching process

DOE Office of Scientific and Technical Information (OSTI.GOV)

Botschwina, P.; Meyer, W.; Hertel, I.V.

Potential energy surfaces have been calculated for the four lowest electronic states of Na (3 /sup 2/S, 3 /sup 2/P)+H/sub 2/(/sup 1/..sigma../sup +//sub g/) by means of the RHF--SCF and PNO--CEPA methods. For the so-called quenching process of Na (3 /sup 2/P) by H/sub 2/ at low initial translational energies (E--VRT energy transfer) the energetically most favorable path occurs in C/sub 2v/ symmetry, since: at intermediate Na--H/sub 2/ separation: the A /sup 2/B/sub 2/ potential energy surface is attractive. From the CEPA calculations, the crossing point of minimal energy between the X /sup 2/A/sub 1/ and A /sup 2/B/sub 2/more » surfaces is obtained at R/sub c/ = 3.57 a.u. and r/sub c/ = 2.17 a.u. with an energy difference to the asymptotic limit (R = infinity, r = r/sub e/) of -0.06 eV. It is thus classically accessible without any initial translational energy, but at low initial translational energies (approx.0.1 eV) quenching will be efficient only for arrangements of collision partners close to C/sub 2v/ symmetry. There is little indication of an avoiding crossing with an ionic intermediate correlating asymptotically with Na/sup +/ and H/sub 2//sup -/ as was assumed in previous discussions of the quenching process. The dependence of the total quenching cross sections on the initial translational energy is discussed by means of the ''absorbing sphere'' model, taking the initial zero-point vibrational energy of the hydrogen molecule into account. New experimental data of the product channel distribution in H/sub 2/ for center-of-mass forward scattering are presented. The final vibrational states v' = 3, 2, 1, and 0 of H/sub 2/ are populated to about 26%, 61%, 13%, and 0%, respectively. The observed distributions in H/sub 2/ (and D/sub 2/) may be rationalized by simple dynamic considerations on the basis of the calculated surfaces.« less

Integrated circuit failure analysis by low-energy charge-induced voltage alteration

DOEpatents

Cole, E.I. Jr.

1996-06-04

A scanning electron microscope apparatus and method are described for detecting and imaging open-circuit defects in an integrated circuit (IC). The invention uses a low-energy high-current focused electron beam that is scanned over a device surface of the IC to generate a charge-induced voltage alteration (CIVA) signal at the location of any open-circuit defects. The low-energy CIVA signal may be used to generate an image of the IC showing the location of any open-circuit defects. A low electron beam energy is used to prevent electrical breakdown in any passivation layers in the IC and to minimize radiation damage to the IC. The invention has uses for IC failure analysis, for production-line inspection of ICs, and for qualification of ICs. 5 figs.

Integrated circuit failure analysis by low-energy charge-induced voltage alteration

DOEpatents

Cole, Jr., Edward I.

1996-01-01

A scanning electron microscope apparatus and method are described for detecting and imaging open-circuit defects in an integrated circuit (IC). The invention uses a low-energy high-current focused electron beam that is scanned over a device surface of the IC to generate a charge-induced voltage alteration (CIVA) signal at the location of any open-circuit defects. The low-energy CIVA signal may be used to generate an image of the IC showing the location of any open-circuit defects. A low electron beam energy is used to prevent electrical breakdown in any passivation layers in the IC and to minimize radiation damage to the IC. The invention has uses for IC failure analysis, for production-line inspection of ICs, and for qualification of ICs.

The self-consistent calculation of pseudo-molecule energy levels, construction of energy level correlation diagrams and an automated computation system for SCF-X(Alpha)-SW calculations

NASA Technical Reports Server (NTRS)

Schlosser, H.

1981-01-01

The self consistent calculation of the electronic energy levels of noble gas pseudomolecules formed when a metal surface is bombarded by noble gas ions is discussed along with the construction of energy level correlation diagrams as a function of interatomic spacing. The self consistent field x alpha scattered wave (SCF-Xalpha-SW) method is utilized. Preliminary results on the Ne-Mg system are given. An interactive x alpha programming system, implemented on the LeRC IBM 370 computer, is described in detail. This automated system makes use of special PROCDEFS (procedure definitions) to minimize the data to be entered manually at a remote terminal. Listings of the special PROCDEFS and of typical input data are given.

Blackfolds, plane waves and minimal surfaces

NASA Astrophysics Data System (ADS)

Armas, Jay; Blau, Matthias

2015-07-01

Minimal surfaces in Euclidean space provide examples of possible non-compact horizon geometries and topologies in asymptotically flat space-time. On the other hand, the existence of limiting surfaces in the space-time provides a simple mechanism for making these configurations compact. Limiting surfaces appear naturally in a given space-time by making minimal surfaces rotate but they are also inherent to plane wave or de Sitter space-times in which case minimal surfaces can be static and compact. We use the blackfold approach in order to scan for possible black hole horizon geometries and topologies in asymptotically flat, plane wave and de Sitter space-times. In the process we uncover several new configurations, such as black helicoids and catenoids, some of which have an asymptotically flat counterpart. In particular, we find that the ultraspinning regime of singly-spinning Myers-Perry black holes, described in terms of the simplest minimal surface (the plane), can be obtained as a limit of a black helicoid, suggesting that these two families of black holes are connected. We also show that minimal surfaces embedded in spheres rather than Euclidean space can be used to construct static compact horizons in asymptotically de Sitter space-times.

Atomic precision etch using a low-electron temperature plasma

NASA Astrophysics Data System (ADS)

Dorf, L.; Wang, J.-C.; Rauf, S.; Zhang, Y.; Agarwal, A.; Kenney, J.; Ramaswamy, K.; Collins, K.

2016-03-01

Sub-nm precision is increasingly being required of many critical plasma etching processes in the semiconductor industry. Accurate control over ion energy and ion/radical composition is needed during plasma processing to meet these stringent requirements. Described in this work is a new plasma etch system which has been designed with the requirements of atomic precision plasma processing in mind. In this system, an electron sheet beam parallel to the substrate surface produces a plasma with an order of magnitude lower electron temperature Te (~ 0.3 eV) and ion energy Ei (< 3 eV without applied bias) compared to conventional radio-frequency (RF) plasma technologies. Electron beam plasmas are characterized by higher ion-to-radical fraction compared to RF plasmas, so a separate radical source is used to provide accurate control over relative ion and radical concentrations. Another important element in this plasma system is low frequency RF bias capability which allows control of ion energy in the 2-50 eV range. Presented in this work are the results of etching of a variety of materials and structures performed in this system. In addition to high selectivity and low controllable etch rate, an important requirement of atomic precision etch processes is no (or minimal) damage to the remaining material surface. It has traditionally not been possible to avoid damage in RF plasma processing systems, even during atomic layer etch. The experiments for Si etch in Cl2 based plasmas in the aforementioned etch system show that damage can be minimized if the ion energy is kept below 10 eV. Layer-by-layer etch of Si is also demonstrated in this etch system using electrical and gas pulsing.

Experimental and computational studies on stacking faults in zinc titanate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sun, W.; Ageh, V.; Mohseni, H.

Zinc titanate (ZnTiO{sub 3}) thin films grown by atomic layer deposition with ilmenite structure have recently been identified as an excellent solid lubricant, where low interfacial shear and friction are achieved due to intrafilm shear velocity accommodation in sliding contacts. In this Letter, high resolution transmission electron microscopy with electron diffraction revealed that extensive stacking faults are present on ZnTiO{sub 3} textured (104) planes. These growth stacking faults serve as a pathway for dislocations to glide parallel to the sliding direction and hence achieve low interfacial shear/friction. Generalized stacking fault energy plots also known as γ-surfaces were computed for themore » (104) surface of ZnTiO{sub 3} using energy minimization method with classical effective partial charge potential and verified by using density functional theory first principles calculations for stacking fault energies along certain directions. These two are in qualitative agreement but classical simulations generally overestimate the energies. In addition, the lowest energy path was determined to be along the [451{sup ¯}] direction and the most favorable glide system is (104) 〈451{sup ¯}〉 that is responsible for the experimentally observed sliding-induced ductility.« less

Surface protection of austenitic steels by carbon nanotube coatings

NASA Astrophysics Data System (ADS)

MacLucas, T.; Schütz, S.; Suarez, S.; Mücklich, F.

2018-03-01

In the present study, surface protection properties of multiwall carbon nanotubes (CNTs) deposited on polished austenitic stainless steel are evaluated. Electrophoretic deposition is used as a coating technique. Contact angle measurements reveal hydrophilic as well as hydrophobic wetting characteristics of the carbon nanotube coating depending on the additive used for the deposition. Tribological properties of carbon nanotube coatings on steel substrate are determined with a ball-on-disc tribometer. Effective lubrication can be achieved by adding magnesium nitrate as an additive due to the formation of a holding layer detaining CNTs in the contact area. Furthermore, wear track analysis reveals minimal wear on the coated substrate as well as carbon residues providing lubrication. Energy dispersive x-ray spectroscopy is used to qualitatively analyse the elemental composition of the coating and the underlying substrate. The results explain the observed wetting characteristics of each coating. Finally, merely minimal oxidation is detected on the CNT-coated substrate as opposed to the uncoated sample.

Ligand reorganization and activation energies in nonadiabatic electron transfer reactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu Jianjun; Wang Jianji; Stell, George

2006-10-28

The activation energy and ligand reorganization energy for nonadiabatic electron transfer reactions in chemical and biological systems are investigated in this paper. The free energy surfaces and the activation energy are derived exactly in the general case in which the ligand vibration frequencies are not equal. The activation energy is derived by free energy minimization at the transition state. Our formulation leads to the Marcus-Hush [J. Chem. Phys. 24, 979 (1956); 98, 7170 (1994); 28, 962 (1958)] results in the equal-frequency limit and also generalizes the Marcus-Sumi [J. Chem. Phys. 84, 4894 (1986)] model in the context of studying themore » solvent dynamic effect on electron transfer reactions. It is found that when the ligand vibration frequencies are different, the activation energy derived from the Marcus-Hush formula deviates by 5%-10% from the exact value. If the reduced reorganization energy approximation is introduced in the Marcus-Hush formula, the result is almost exact.« less

Advanced Lubrication for Energy Efficiency, Durability and Lower Maintenance Costs of Advanced Naval Components and Systems

DTIC Science & Technology

2010-08-20

for transmitting the required power and torque. The proper gear set has also been sized to insure life expectancy of the test rig. The shaft design ...these at minimal cost and great environmental safety. These materials specifically designed on antiwear and extreme pressure chemistries can...nanolubricant additives are designed as surface-stabilized nanomaterials that are dispersed in a hydrocarbon medium for maximum effectiveness. This

A basin-hopping Monte Carlo investigation of the structural and energetic properties of 55- and 561-atom bimetallic nanoclusters: the examples of the ZrCu, ZrAl, and CuAl systems.

PubMed

De Souza, Douglas G; Cezar, Henrique M; Rondina, Gustavo G; de Oliveira, Marcelo F; Da Silva, Juarez L F

2016-05-05

We report a basin-hopping Monte Carlo investigation within the embedded-atom method of the structural and energetic properties of bimetallic ZrCu, ZrAl, and CuAl nanoclusters with 55 and 561 atoms. We found that unary Zr55, Zr561, Cu55, Cu561, Al55, and Al561 systems adopt the well known compact icosahedron (ICO) structure. The excess energy is negative for all systems and compositions, which indicates an energetic preference for the mixing of both chemical species. The ICO structure is preserved if a few atoms of the host system are replaced by different species, however, the composition limit in which the ICO structure is preserved depends on both the host and new chemical species. Using several structural analyses, three classes of structures, namely ideal ICO, nearly ICO, and distorted ICO structures, were identified. As the amounts of both chemical species change towards a more balanced composition, configurations far from the ICO structure arise and the dominant structures are nearly spherical, which indicates a strong minimization of the surface energy by decreasing the number of atoms with lower coordination on the surface. The average bond lengths follow Vegard's law almost exactly for ZrCu and ZrAl, however, this is not the case for CuAl. Furthermore, the radial distribution allowed us to identify the presence of an onion-like behavior in the surface of the 561-atom CuAl nanocluster with the Al atoms located in the outermost surface shell, which can be explained by the lower surface energies of the Al surfaces compared with the Cu surfaces. In ZrCu and ZrAl the radial distribution indicates a nearly homogeneous distribution for the chemical species, however, with a slightly higher concentration of Al atoms on the ZrAl surface, which can also be explained by the lower surface energy.

Fabrication of Nanostructures on Implantable Biomaterials for Biocompatibility Enhancement and Infection Resistance

NASA Astrophysics Data System (ADS)

Liu, Luting

An implant or implantable medical device, which is used to replace or restore the function of traumatized or degenerated tissues or organs, or acts as a fraction of or the whole biological structure, has been used in many different parts of the body for various applications (such as orthopedics, cardiovascular stents, or drug delivery systems for medical treatment). The best performance of the vast majority of implants is achieved when the biomaterial used promotes some biological activity (such as bone regeneration) while minimizing undesirable activity (such as infection, one of the most common reasons for the failure of many implants). The surface of the implant, through its interactions with proteins, bacteria and tissue forming cells, plays a critical role in the success or failure of the implant. Therefore, in this study, we sought to employ various nanofabrication techniques for tailoring implant surfaces to minimize bacteria and promote mammalian cell functions without using drugs. Titanium (Ti) and polyetheretherketone (PEEK) are commonly used biomaterials in orthopedic implants. Further surface modification is needed to support osseointegration while inhibiting bacteria attachment. Herein, temperature controlled atomic layer deposition (ALD) was utilized to provide unique nanostructured TiO2 coatings on commercial Ti. In vitro bacteria experiments revealed that the nano-TiO2 coatings showed promising antimicrobial efficacy towards Gram-positive bacteria (S. aureus), Gram-negative bacteria (E. coli) and antibiotic-resistant bacteria ( MRSA). Impressively, cell results indicated that this nano-TiO 2 coating stimulated osteoblast (or bone forming cell) adhesion and proliferation while suppressing undesirable fibroblast functions. The same procedure was performed on PEEK and also resulted in enhanced osteoblast functions and produced antimicrobial properties. In another study, to isolate the effect of surface chemistry on cell and bacteria activities, a simple template-molding method (in which a material with a special structure is used as a template to imprint its structure onto another material) with nanotubular anodized Ti was used to formulate a physical nanostructured pattern on a PDMS (a commonly used polymeric catheter material) surface without changing its surface chemistry. Results showed that increased PDMS surface nanoscale roughness alone inhibited both Gram-negative ( E. coli) and Gram-positive (S. aureus) bacteria adhesion and growth without using antibiotics while remaining non-toxic to fibroblasts and endothelial cells. A model was developed for the first time to correlate bacteria responses to nanoscale roughness with initial protein adsorption (specifically, casein protein, which is well known for preventing bacteria attachment). Data also revealed that an increase in nanoscale roughness and greater surface hydrophilicity together contributed to increased protein adsorption, which may decrease the interactions at the bacteria-nanorough surface interface and achieve effective antimicrobial properties. Mechanistically, this thesis also investigated the influence of specific surface properties (i.e., nanoscale surface roughness, surface wettability and associated surface energy) on cell and bacteria functions. Results showed a direct proportional linear correlation of surface energy with surface roughness. It was found that surface energy plays a major role in determining cell and bacteria functions, and specifically all proposed nanofabricated samples with an initial surface energy at 40 mJ/m2 showed relatively promising antibacterial properties and desirable cellular functions. Overall, the results of this study provided alternative, inexpensive, methods for fabricating various implant surfaces with nanostructures to enhance biocompatibility and prevent bacterial attachment simultaneously, which will be beneficial for numerous biomedical applications.

Image denoising by a direct variational minimization

NASA Astrophysics Data System (ADS)

Janev, Marko; Atanacković, Teodor; Pilipović, Stevan; Obradović, Radovan

2011-12-01

In this article we introduce a novel method for the image de-noising which combines a mathematically well-posdenes of the variational modeling with the efficiency of a patch-based approach in the field of image processing. It based on a direct minimization of an energy functional containing a minimal surface regularizer that uses fractional gradient. The minimization is obtained on every predefined patch of the image, independently. By doing so, we avoid the use of an artificial time PDE model with its inherent problems of finding optimal stopping time, as well as the optimal time step. Moreover, we control the level of image smoothing on each patch (and thus on the whole image) by adapting the Lagrange multiplier using the information on the level of discontinuities on a particular patch, which we obtain by pre-processing. In order to reduce the average number of vectors in the approximation generator and still to obtain the minimal degradation, we combine a Ritz variational method for the actual minimization on a patch, and a complementary fractional variational principle. Thus, the proposed method becomes computationally feasible and applicable for practical purposes. We confirm our claims with experimental results, by comparing the proposed method with a couple of PDE-based methods, where we get significantly better denoising results specially on the oscillatory regions.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tronconi, Alessandro, E-mail: Alessandro.Tronconi@bo.infn.it

We study the constraints imposed by the requirement of Asymptotic Safety on a class of inflationary models with an inflaton field non-minimally coupled to the Ricci scalar. The critical surface in the space of theories is determined by the improved renormalization group flow which takes into account quantum corrections beyond the one loop approximation. The combination of constraints deriving from Planck observations and those from theory puts severe bounds on the values of the parameters of the model and predicts a quite large tensor to scalar ratio. We finally comment on the dependence of the results on the definition ofmore » the infrared energy scale which parametrises the running on the critical surface.« less

Strongly Modulated Friction of a Film-Terminated Ridge-Channel Structure.

PubMed

He, Zhenping; Hui, Chung-Yuen; Levrard, Benjamin; Bai, Ying; Jagota, Anand

2016-05-26

Natural contacting surfaces have remarkable surface mechanical properties, which has led to the development of bioinspired surface structures using rubbery materials with strongly enhanced adhesion and static friction. However, sliding friction of structured rubbery surfaces is almost always significantly lower than that of a flat control, often due to significant loss of contact. Here we show that a film-terminated ridge-channel structure can strongly enhance sliding friction. We show that with properly chosen materials and geometrical parameters the near surface structure undergoes mechanical instabilities along with complex folding and sliding of internal interfaces, which is responsible for the enhancement of sliding friction. Because this structure shows no enhancement of adhesion under normal indentation by a sphere, it breaks the connection between energy loss during normal and shear loading. This makes it potentially interesting in many applications, for instance in tires, where one wishes to minimize rolling resistance (normal loading) while maximizing sliding friction (shear loading).

TED Study of Si(113) Surfaces

NASA Astrophysics Data System (ADS)

Suzuki, T.; Minoda, H.; Tanishiro, Y.; Yagi, K.

A TED study of Si(113) surfaces was carried out. Reflections from the 3 × 2 reconstruction were seen at room temperature, while half-order reflections were very faint. The surface showed the phase transition between the 3 × 1 and the disordered (rough) structures at about 930°C. The (113) surface structure at room temperature was analyzed using TED intensity. Four kinds of structure models proposed previously, including both the 3 × 1 and the 3 × 2 reconstructed structures, were examined. The R-factors calculated using the energy-optimized atomic coordinates are not sufficiently small. After minimization of the R-factors, Dabrowski's 3 × 2 structure model is most agreeable, while Ranke's 3 × 1 and 3 × 2 structure models are not to be excluded. STM observation showed that the surface is composed of small domains of the 3 × 2 structure.

Catalysts for electrochemical generation of oxygen

NASA Technical Reports Server (NTRS)

Hagans, P.; Yeager, E.

1978-01-01

Single crystal surfaces of platinum and gold and transition metal oxides of the spinel type were studied to find more effective catalysts for the electrolytic evolution of oxygen and to understand the mechanism and kinetics for the electrocatalysis in relation to the surface electronic and lattice properties of the catalyst. The single crystal studies involve the use of low energy electron diffraction (LEED) and Auger electron spectroscopy as complementary tools to the electrochemical measurements. Modifications to the transfer system and to the thin-layer electrochemical cell used to facilitate the transfer between the ultrahigh vacuum environment of the electron surface physics equipment and the electrochemical environment with a minimal possibility of changes in the surface structure, are described. The electrosorption underpotential deposition of Pb onto the Au(111), (100) and (110) single crystal surfaces with the thin-layer cell-LEED-Auger system is discussed as well as the synthesis of spinels for oxygen evolution studies.

Inelastic scattering with Chebyshev polynomials and preconditioned conjugate gradient minimization.

PubMed

Temel, Burcin; Mills, Greg; Metiu, Horia

2008-03-27

We describe and test an implementation, using a basis set of Chebyshev polynomials, of a variational method for solving scattering problems in quantum mechanics. This minimum error method (MEM) determines the wave function Psi by minimizing the least-squares error in the function (H Psi - E Psi), where E is the desired scattering energy. We compare the MEM to an alternative, the Kohn variational principle (KVP), by solving the Secrest-Johnson model of two-dimensional inelastic scattering, which has been studied previously using the KVP and for which other numerical solutions are available. We use a conjugate gradient (CG) method to minimize the error, and by preconditioning the CG search, we are able to greatly reduce the number of iterations necessary; the method is thus faster and more stable than a matrix inversion, as is required in the KVP. Also, we avoid errors due to scattering off of the boundaries, which presents substantial problems for other methods, by matching the wave function in the interaction region to the correct asymptotic states at the specified energy; the use of Chebyshev polynomials allows this boundary condition to be implemented accurately. The use of Chebyshev polynomials allows for a rapid and accurate evaluation of the kinetic energy. This basis set is as efficient as plane waves but does not impose an artificial periodicity on the system. There are problems in surface science and molecular electronics which cannot be solved if periodicity is imposed, and the Chebyshev basis set is a good alternative in such situations.

The Design of Pumpjets for Hydrodynamic Propulsion

NASA Technical Reports Server (NTRS)

Bruce, E. P.; Gearhart, W. S.; Ross, J. R.; Treaster, A. L.

1974-01-01

A procedure for use in the design of a wake adapted pumpjet mounted on the aft end of a body of revolution is presented. To this end, a pumpjet is designed for the Akron airship. The propulsor mass flow is selected to minimize kinetic energy losses through the duct and in the discharge jet. The shaft speed and disk size are selected to satisfy specified limits of cavitation performance and to provide acceptable blade loading. The streamtubes which pass through a propulsor mounted on a tapered afterbody follow essentially conical surfaces. A method is provided for defining these surfaces as a function of shroud geometry, rotor head distribution, and the energy distribution of the ingested mass flow. The three-dimensional effects to which the conical flow subjects the cylindrical blade design sections are described and a technique is presented which permits incorporation of these effects in the blade design procedure.

Transport properties of ultra-thin VO{sub 2} films on (001) TiO{sub 2} grown by reactive molecular-beam epitaxy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Paik, Hanjong; Tashman, Joshua W.; Moyer, Jarrett A.

2015-10-19

We report the growth of (001)-oriented VO{sub 2} films as thin as 1.5 nm with abrupt and reproducible metal-insulator transitions (MIT) without a capping layer. Limitations to the growth of thinner films with sharp MITs are discussed, including the Volmer-Weber type growth mode due to the high energy of the (001) VO{sub 2} surface. Another key limitation is interdiffusion with the (001) TiO{sub 2} substrate, which we quantify using low angle annular dark field scanning transmission electron microscopy in conjunction with electron energy loss spectroscopy. We find that controlling island coalescence on the (001) surface and minimization of cation interdiffusion bymore » using a low growth temperature followed by a brief anneal at higher temperature are crucial for realizing ultrathin VO{sub 2} films with abrupt MIT behavior.« less

Fission properties of superheavy nuclei for r -process calculations

NASA Astrophysics Data System (ADS)

Giuliani, Samuel A.; Martínez-Pinedo, Gabriel; Robledo, Luis M.

2018-03-01

We computed a new set of static fission properties suited for r -process calculations. The potential energy surfaces and collective inertias of 3640 nuclei in the superheavy region are obtained from self-consistent mean-field calculations using the Barcelona-Catania-Paris-Madrid energy density functional. The fission path is computed as a function of the quadrupole moment by minimizing the potential energy and exploring octupole and hexadecapole deformations. The spontaneous fission lifetimes are evaluated employing different schemes for the collective inertias and vibrational energy corrections. This allows us to explore the sensitivity of the lifetimes to those quantities together with the collective ground-state energy along the superheavy landscape. We computed neutron-induced stellar reaction rates relevant for r -process nucleosynthesis using the Hauser-Feshbach statistical approach and study the impact of collective inertias. The competition between different reaction channels including neutron-induced rates, spontaneous fission, and α decay is discussed for typical r -process conditions.

A coarse-grained Monte Carlo approach to diffusion processes in metallic nanoparticles

NASA Astrophysics Data System (ADS)

Hauser, Andreas W.; Schnedlitz, Martin; Ernst, Wolfgang E.

2017-06-01

A kinetic Monte Carlo approach on a coarse-grained lattice is developed for the simulation of surface diffusion processes of Ni, Pd and Au structures with diameters in the range of a few nanometers. Intensity information obtained via standard two-dimensional transmission electron microscopy imaging techniques is used to create three-dimensional structure models as input for a cellular automaton. A series of update rules based on reaction kinetics is defined to allow for a stepwise evolution in time with the aim to simulate surface diffusion phenomena such as Rayleigh breakup and surface wetting. The material flow, in our case represented by the hopping of discrete portions of metal on a given grid, is driven by the attempt to minimize the surface energy, which can be achieved by maximizing the number of filled neighbor cells.

Minimal entropy reconstructions of thermal images for emissivity correction

NASA Astrophysics Data System (ADS)

Allred, Lloyd G.

1999-03-01

Low emissivity with corresponding low thermal emission is a problem which has long afflicted infrared thermography. The problem is aggravated by reflected thermal energy which increases as the emissivity decreases, thus reducing the net signal-to-noise ratio, which degrades the resulting temperature reconstructions. Additional errors are introduced from the traditional emissivity-correction approaches, wherein one attempts to correct for emissivity either using thermocouples or using one or more baseline images, collected at known temperatures. These corrections are numerically equivalent to image differencing. Errors in the baseline images are therefore additive, causing the resulting measurement error to either double or triple. The practical application of thermal imagery usually entails coating the objective surface to increase the emissivity to a uniform and repeatable value. While the author recommends that the thermographer still adhere to this practice, he has devised a minimal entropy reconstructions which not only correct for emissivity variations, but also corrects for variations in sensor response, using the baseline images at known temperatures to correct for these values. The minimal energy reconstruction is actually based on a modified Hopfield neural network which finds the resulting image which best explains the observed data and baseline data, having minimal entropy change between adjacent pixels. The autocorrelation of temperatures between adjacent pixels is a feature of most close-up thermal images. A surprising result from transient heating data indicates that the resulting corrected thermal images have less measurement error and are closer to the situational truth than the original data.

Effectiveness of passivation techniques on hydrogen desorption in a tritium environment

NASA Astrophysics Data System (ADS)

Woodall, Steven Michael

2009-11-01

Tritium is a radioactive isotope of hydrogen. It is used as a fuel in fusion reactors, a booster material in nuclear weapons and as a light source in commercial applications. When tritium is used in fusion reactors, and especially when used in the manufacture of nuclear weapons, purity is critical. For U.S. Department of Energy use, tritium is recycled by Savannah River Site in South Carolina and is processed to a minimum purity of 99.5%. For use elsewhere in the country, it must be shipped and stored, while maintaining the highest purity possible. As an isotope of hydrogen it exchanges easily with the most common isotope of hydrogen, protium. Stainless steel bottles are used to transport and store tritium. Protium, present in air, becomes associated in and on the surface of stainless steel during and after the manufacture of the steel. When filled, the tritium within the bottle exchanges with the protium in and on the surface of the stainless steel, slowly contaminating the pure tritium with protium. The stainless steel is therefore passivated to minimize the protium outgrowth of the bottles into the pure tritium. This research is to determine how effective different passivation techniques are in minimizing the contamination of tritium with protium. Additionally, this research will attempt to determine a relationship between surface chemistry of passivated steels and protium contamination of tritium. The conclusions of this research found that passivated bottles by two companies which routinely provide passivated materials to the US Department of Energy provide low levels of protium outgrowth into pure tritium. A bottle passivated with a material to prevent excessive corrosion in a highly corrosive environment, and a clean and polished bottle provided outgrowth rates roughly twice those of the passivated bottles above. Beyond generally high levels of chromium, oxygen, iron and nickel in the passivated bottles, there did not appear to be a strong correlation between surface chemistry in the surface of the bottles and protium outgrowth rates.

Comparative surface studies on wet and dry sacrificial thermal oxidation on silicon carbide

NASA Astrophysics Data System (ADS)

Koh, A.; Kestle, A.; Wright, C.; Wilks, S. P.; Mawby, P. A.; Bowen, W. R.

2001-04-01

A comparative study on the effect of wet and dry thermal oxidation on 4H-silicon carbide (SiC) and on sacrificial silicon (Si) thermal oxidation on 4H-SiC surface has been conducted using atomic force microscopy (AFM) and X-ray photoelectron spectroscopy (XPS). The AFM images show the formation of 'nano-islands' of varying density on the SiC surface after the removal of thermal oxide using hydrofluoric (HF) acid etch. These nano-islands are resistant to HF acid and have been previously linked to residual carbon [1-3] resulting from the oxidation process. This paper presents the use of a sacrificial silicon oxidation (SSO) step as a form of surface preparation that gives a reproducible clean SiC surface. XPS results show a slight electrical shift in binding energy between the wet and dry thermal oxidation on the standard SiC surface, while the surface produced by the SSO technique shows a minimal shift.

Surface Modification of ICF Target Capsules by Pulsed Laser Ablation

DOE PAGES

Carlson, Lane C.; Johnson, Michael A.; Bunn, Thomas L.

2016-06-30

Topographical modifications of spherical surfaces are imprinted on National Ignition Facility (NIF) target capsules by extending the capabilities of a recently developed full surface (4π) laser ablation and mapping apparatus. The laser ablation method combines the precision, energy density and long reach of a focused laser beam to pre-impose sinusoidal modulations on the outside surface of High Density Carbon (HDC) capsules and the inside surface of Glow Discharge Polymer (GDP) capsules. Sinusoidal modulations described in this paper have sub-micron to 10’s of microns vertical scale and wavelengths as small as 30 μm and as large as 200 μm. The modulatedmore » patterns are created by rastering a focused laser fired at discrete capsule surface locations for a specified number of pulses. The computer program developed to create these raster patterns uses inputs such as laser beam intensity profile, the material removal function, the starting surface figure and the desired surface figure. The patterns are optimized to minimize surface roughness. Lastly, in this paper, simulated surfaces are compared with actual ablated surfaces measured using confocal microscopy.« less

Minimal energy configurations of gravitationally interacting rigid bodies

NASA Astrophysics Data System (ADS)

Moeckel, Richard

2017-05-01

Consider a collection of n rigid, massive bodies interacting according to their mutual gravitational attraction. A relative equilibrium motion is one where the entire configuration rotates rigidly and uniformly about a fixed axis in R^3. Such a motion is possible only for special positions and orientations of the bodies. A minimal energy motion is one which has the minimum possible energy in its fixed angular momentum level. While every minimal energy motion is a relative equilibrium motion, the main result here is that a relative equilibrium motion of n≥3 disjoint rigid bodies is never an energy minimizer. This generalizes a known result about point masses to the case of rigid bodies.

Strain-induced alignment and phase behavior of blue phase liquid crystals confined to thin films.

PubMed

Bukusoglu, Emre; Martinez-Gonzalez, Jose A; Wang, Xiaoguang; Zhou, Ye; de Pablo, Juan J; Abbott, Nicholas L

2017-12-06

We report on the influence of surface confinement on the phase behavior and strain-induced alignment of thin films of blue phase liquid crystals (BPs). Confining surfaces comprised of bare glass, dimethyloctadecyl [3-(trimethoxysilyl)propyl] ammonium chloride (DMOAP)-functionalized glass, or polyvinyl alcohol (PVA)-coated glass were used with or without mechanically rubbing to influence the azimuthal anchoring of the BPs. These experiments reveal that confinement can change the phase behavior of the BP films. For example, in experiments performed with rubbed-PVA surfaces, we measured the elastic strain of the BPs to change the isotropic-BPII phase boundary, suppressing formation of BPII for film thicknesses incommensurate with the BPII lattice. In addition, we observed strain-induced alignment of the BPs to exhibit a complex dependence on both the surface chemistry and azimuthal alignment of the BPs. For example, when using bare glass surfaces causing azimuthally degenerate and planar anchoring, BPI oriented with (110) planes of the unit cell parallel to the contacting surfaces for thicknesses below 3 μm but transitioned to an orientation with (200) planes aligned parallel to the contacting surfaces for thicknesses above 4 μm. In contrast, BPI aligned with (110) planes parallel to confining surfaces for all other thicknesses and surface treatments, including bare glass with uniform azimuthal alignment. Complementary simulations based on minimization of the total free energy (Landau-de Gennes formalism) confirmed a thickness-dependent reorientation due to strain of BPI unit cells within a window of surface anchoring energies and in the absence of uniform azimuthal alignment. In contrast to BPI, BPII did not exhibit thickness-dependent orientations but did exhibit orientations that were dependent on the surface chemistry, a result that was also captured in simulations by varying the anchoring energies. Overall, the results in this paper reveal that the orientations assumed by BPs in thin films reflect a complex interplay of surface interactions and elastic energies associated with strain of the BP lattice. The results also provide new principles and methods to control the structure and properties of BP thin films, which may find use in BP-templated material synthesis, and BP-based optical and electronic devices.

A Bayesian Framework for Coupled Estimation of Key Unknown Parameters of Land Water and Energy Balance Equations

NASA Astrophysics Data System (ADS)

Farhadi, L.; Abdolghafoorian, A.

2015-12-01

The land surface is a key component of climate system. It controls the partitioning of available energy at the surface between sensible and latent heat, and partitioning of available water between evaporation and runoff. Water and energy cycle are intrinsically coupled through evaporation, which represents a heat exchange as latent heat flux. Accurate estimation of fluxes of heat and moisture are of significant importance in many fields such as hydrology, climatology and meteorology. In this study we develop and apply a Bayesian framework for estimating the key unknown parameters of terrestrial water and energy balance equations (i.e. moisture and heat diffusion) and their uncertainty in land surface models. These equations are coupled through flux of evaporation. The estimation system is based on the adjoint method for solving a least-squares optimization problem. The cost function consists of aggregated errors on state (i.e. moisture and temperature) with respect to observation and parameters estimation with respect to prior values over the entire assimilation period. This cost function is minimized with respect to parameters to identify models of sensible heat, latent heat/evaporation and drainage and runoff. Inverse of Hessian of the cost function is an approximation of the posterior uncertainty of parameter estimates. Uncertainty of estimated fluxes is estimated by propagating the uncertainty for linear and nonlinear function of key parameters through the method of First Order Second Moment (FOSM). Uncertainty analysis is used in this method to guide the formulation of a well-posed estimation problem. Accuracy of the method is assessed at point scale using surface energy and water fluxes generated by the Simultaneous Heat and Water (SHAW) model at the selected AmeriFlux stations. This method can be applied to diverse climates and land surface conditions with different spatial scales, using remotely sensed measurements of surface moisture and temperature states

Enhancing pseudocapacitive charge storage in polymer templated mesoporous materials.

PubMed

Rauda, Iris E; Augustyn, Veronica; Dunn, Bruce; Tolbert, Sarah H

2013-05-21

Growing global energy demands coupled with environmental concerns have increased the need for renewable energy sources. For intermittent renewable sources like solar and wind to become available on demand will require the use of energy storage devices. Batteries and supercapacitors, also known as electrochemical capacitors (ECs), represent the most widely used energy storage devices. Supercapacitors are frequently overlooked as an energy storage technology, however, despite the fact that these devices provide greater power, much faster response times, and longer cycle life than batteries. Their limitation is that the energy density of ECs is significantly lower than that of batteries, and this has limited their potential applications. This Account reviews our recent work on improving pseudocapacitive energy storage performance by tailoring the electrode architecture. We report our studies of mesoporous transition metal oxide architectures that store charge through surface or near-surface redox reactions, a phenomenon termed pseudocapacitance. The faradaic nature of pseudocapacitance leads to significant increases in energy density and thus represents an exciting future direction for ECs. We show that both the choice of material and electrode architecture is important for producing the ideal pseudocapacitor device. Here we first briefly review the current state of electrode architectures for pseudocapacitors, from slurry electrodes to carbon/metal oxide composites. We then describe the synthesis of mesoporous films made with amphiphilic diblock copolymer templating agents, specifically those optimized for pseudocapacitive charge storage. These include films synthesized from nanoparticle building blocks and films made from traditional battery materials. In the case of more traditional battery materials, we focus on using flexible architectures to minimize the strain associated with lithium intercalation, that is, the accumulation of lithium ions or atoms between the layers of cathode or anode materials that occurs as batteries charge and discharge. Electrochemical analysis of these mesoporous films allows for a detailed understanding of the origin of charge storage by separating capacitive contributions from traditional diffusion-controlled intercalation processes. We also discuss methods to separate the two contributions to capacitance: double-layer capacitance and pseudocapacitance. Understanding these contributions should allow the selection of materials with an optimized architecture that maximize the contribution from pseudocapacitance. From our studies, we show that nanocrystal-based nanoporous materials offer an architecture optimized for high levels of redox or surface pseudocapacitance. Interestingly, in some cases, materials engineered to minimize the strain associated with lithium insertion can also show intercalation pseudocapacitance, which is a process where insertion processes become so kinetically facile that they appear capacitive. Finally, we conclude with a summary of simple design rules that should result in high-power, high-energy-density electrode architectures. These design rules include assembling small, nanosized building blocks to maximize electrode surface area; maintaining an interconnected, open mesoporosity to facilitate solvent diffusion; seeking flexibility in electrode structure to facilitate volume expansion during lithium insertion; optimizing crystalline domain size and orientation; and creating effective electron transport pathways.

Solving Variational Problems and Partial Differential Equations Mapping into General Target Manifolds

DTIC Science & Technology

2002-01-01

1998. [36] T. Sakai, Riemannian Geometry, AMS Translations of Mathematical Monographs, vol 149. [37] N. Sochen, R . Kimmel, and R , Malladi , “A general...matical Physics 107, pp. 649-705, 1986. [5] V. Caselles, R . Kimmel, G. Sapiro, and C. Sbert, “Minimal surfaces based object segmentation,” IEEE- PAMI...June 2000 [9] R . Cohen, R . M. Hardt, D. Kinderlehrer, S. Y. Lin, and M. Luskin, “Minimum energy configurations for liquid crystals: Computational

Mechanics of evolving thin film structures

NASA Astrophysics Data System (ADS)

Liang, Jim

In the Stranski-Krastanov system, the lattice mismatch between the film and the substrate causes the film to break into islands. During annealing, both the surface energy and the elastic energy drive the islands to coarsen. Motivated by several related studies, we suggest that stable islands should form when a stiff ceiling is placed at a small gap above the film. We show that the role of elasticity is reversed: with the ceiling, the total elastic energy stored in the system increases as the islands coarsen laterally. Consequently, the islands select an equilibrium size to minimize the combined elastic energy and surface energy. In lithographically-induced self-assembly, when a two-phase fluid confined between parallel substrates is subjected to an electric field, one phase can self-assemble into a triangular lattice of islands in another phase. We describe a theory of the stability of the island lattice. The islands select the equilibrium diameter to minimize the combined interface energy and electrostatic energy. Furthermore, we study compressed SiGe thin film islands fabricated on a glass layer, which itself lies on a silicon wafer. Upon annealing, the glass flows, and the islands relax. A small island relaxes by in-plane expansion. A large island, however, wrinkles at the center before the in-plane relaxation arrives. The wrinkles may cause significant tensile stress in the island, leading to fracture. We model the island by the von Karman plate theory and the glass layer by the Reynolds lubrication theory. Numerical simulations evolve the in-plane expansion and the wrinkles simultaneously. We determine the critical island size, below which in-plane expansion prevails over wrinkling. Finally, in devices that integrate dissimilar materials in small dimensions, crack extension in one material often accompanies inelastic deformation in another. We analyze a channel crack advancing in an elastic film under tension, while an underlayer creeps. We use a two-dimensional shear lag model to approximate the three-dimensional fracture process. Based on the computational results, we propose new experiments to measure fracture toughness and creep laws in small structures. Similarly, we study delayed crack initiation, steady crack growth, and transient crack growth when the underlayer is viscoelastic.

General minimal surface solution for gravitational instantons

NASA Astrophysics Data System (ADS)

Aliev, A. N.; Kalaycı, J.; Nutku, Y.

1997-07-01

We construct the general instanton metric obtained from Weierstrass' general local solution for minimal surfaces using the correspondence between minimal surfaces in three-dimensional Euclidean space and gravitational instantons admitting two Killing vectors. The resulting metric contains one arbitrary analytic function and we show that it can be transformed to the Gibbons-Hawking form of an instanton metric that was reported earlier.

Equilibrium shape of 4He crystal under zero gravity below 200 mK

PubMed Central

Takahashi, Takuya; Ohuchi, Haruka; Nomura, Ryuji; Okuda, Yuichi

2015-01-01

Equilibrium crystal shape is the lowest energy crystal shape that is hardly realized in ordinary crystals because of their slow relaxation. 4He quantum crystals in a superfluid have been expected as unique exceptions that grow extremely fast at very low temperatures. However, on the ground, gravity considerably deforms the crystals and conceals the equilibrium crystal shape, and thus, gravity-free environment is needed to observe the equilibrium shape of 4He. We report the relaxation processes of macroscopic 4He crystals in a superfluid below 200 mK under zero gravity using a parabolic flight of a jet plane. When gravity was removed from a gravity-flattened 4He crystal, the crystal rapidly transformed into a shape with flat surfaces. Although the relaxation processes were highly dependent on the initial condition, the crystals relaxed to a nearly homothetic shape in the end, indicating that they were truly in an equilibrium shape minimizing the interfacial free energy. Thanks to the equilibrium shape, we were able to determine the Wulff’s origin and the size of the c-facet together with the vicinal surface profile next to the c-facet. The c-facet size was extremely small in the quantum crystals, and the facet-like flat surfaces were found to be the vicinal surfaces. At the same time, the interfacial free energy of the a-facet and s-facet was also obtained. PMID:26601315

Equilibrium shape of (4)He crystal under zero gravity below 200 mK.

PubMed

Takahashi, Takuya; Ohuchi, Haruka; Nomura, Ryuji; Okuda, Yuichi

2015-10-01

Equilibrium crystal shape is the lowest energy crystal shape that is hardly realized in ordinary crystals because of their slow relaxation. (4)He quantum crystals in a superfluid have been expected as unique exceptions that grow extremely fast at very low temperatures. However, on the ground, gravity considerably deforms the crystals and conceals the equilibrium crystal shape, and thus, gravity-free environment is needed to observe the equilibrium shape of (4)He. We report the relaxation processes of macroscopic (4)He crystals in a superfluid below 200 mK under zero gravity using a parabolic flight of a jet plane. When gravity was removed from a gravity-flattened (4)He crystal, the crystal rapidly transformed into a shape with flat surfaces. Although the relaxation processes were highly dependent on the initial condition, the crystals relaxed to a nearly homothetic shape in the end, indicating that they were truly in an equilibrium shape minimizing the interfacial free energy. Thanks to the equilibrium shape, we were able to determine the Wulff's origin and the size of the c-facet together with the vicinal surface profile next to the c-facet. The c-facet size was extremely small in the quantum crystals, and the facet-like flat surfaces were found to be the vicinal surfaces. At the same time, the interfacial free energy of the a-facet and s-facet was also obtained.

Analysis of Drop Shapes during Electrowetting on a Dielectric

NASA Astrophysics Data System (ADS)

Daneshbod, Yousef

2005-03-01

Electrowetting refers to the electrostatic control of the interfacial energy of a liquid on a solid, primarily used for the transport of micro-liter volumes of drops on surfaces with embedded electrode arrays. In the present work, the drop is modeled as a two-dimensional lens-like conductor immersed in an infinite dielectric medium slightly above a planar conductor. A matched asymptotic expansion is used to approximate the electrostatic field surrounding the drop. The outer problem models the drop as a conducting circular segment resting on the conducting plane, each maintained at a separate constant potential. The inner problem corrects the region near the edge of the drop by modeling it as an infinite planar conducting wedge lying slightly above the conducting plane. By matching the inner and outer solutions, the charge density along the entire surface of the drop can be approximated, enabling the calculation of the total capacitance of the system. An energy minimization method similar to that of Shapiro et al. [J. Appl. Phys., 93, 5794 (2003)] is applied to the total energy consisting of the liquid/gas, liquid/solid and solid/gas surface energies, together with the electrostatic contribution, subject to the constraint that the drop volume remains constant. A modified form of the Young-Lippmann equation is thus derived that includes the contribution from the extra capacitance of the drop obtained via matched asymptotics.

The Regional Influence of the Arctic Oscillation and Arctic Dipole on the Wintertime Arctic Surface Radiation Budget and Sea Ice Growth

NASA Technical Reports Server (NTRS)

Hegyi, Bradley M.; Taylor, Patrick C.

2017-01-01

An analysis of 2000-2015 monthly Clouds and the Earth's Radiant Energy System-Energy Balanced and Filled (CERES-EBAF) and Modern-Era Retrospective Analysis for Research and Applications, Version 2 (MERRA2) data reveals statistically significant fall and wintertime relationships between Arctic surface longwave (LW) radiative flux anomalies and the Arctic Oscillation (AO) and Arctic Dipole (AD). Signifying a substantial regional imprint, a negative AD index corresponds with positive downwelling clear-sky LW flux anomalies (greater than10W m(exp -2)) north of western Eurasia (0 deg E-120 deg E) and reduced sea ice growth in the Barents and Kara Seas in November-February. Conversely, a positive AO index coincides with negative clear-sky LW flux anomalies and minimal sea ice growth change in October-November across the Arctic. Increased (decreased) atmospheric temperature and water vapor coincide with the largest positive (negative) clear-sky flux anomalies. Positive surface LW cloud radiative effect anomalies also accompany the negative AD index in December-February. The results highlight a potential pathway by which Arctic atmospheric variability influences the regional surface radiation budget over areas of Arctic sea ice growth.

Electromagnetic launch of lunar material

NASA Technical Reports Server (NTRS)

Snow, William R.; Kolm, Henry H.

1992-01-01

Lunar soil can become a source of relatively inexpensive oxygen propellant for vehicles going from low Earth orbit (LEO) to geosynchronous Earth orbit (GEO) and beyond. This lunar oxygen could replace the oxygen propellant that, in current plans for these missions, is launched from the Earth's surface and amounts to approximately 75 percent of the total mass. The reason for considering the use of oxygen produced on the Moon is that the cost for the energy needed to transport things from the lunar surface to LEO is approximately 5 percent the cost from the surface of the Earth to LEO. Electromagnetic launchers, in particular the superconducting quenchgun, provide a method of getting this lunar oxygen off the lunar surface at minimal cost. This cost savings comes from the fact that the superconducting quenchgun gets its launch energy from locally supplied, solar- or nuclear-generated electrical power. We present a preliminary design to show the main features and components of a lunar-based superconducting quenchgun for use in launching 1-ton containers of liquid oxygen, one every 2 hours. At this rate, nearly 4400 tons of liquid oxygen would be launched into low lunar orbit in a year.

Repulsion-based model for contact angle saturation in electrowetting

PubMed Central

2015-01-01

We introduce a new model for contact angle saturation phenomenon in electrowetting on dielectric systems. This new model attributes contact angle saturation to repulsion between trapped charges on the cap and base surfaces of the droplet in the vicinity of the three-phase contact line, which prevents these surfaces from converging during contact angle reduction. This repulsion-based saturation is similar to repulsion between charges accumulated on the surfaces of conducting droplets which causes the well known Coulombic fission and Taylor cone formation phenomena. In our model, both the droplet and dielectric coating were treated as lossy dielectric media (i.e., having finite electrical conductivities and permittivities) contrary to the more common assumption of a perfectly conducting droplet and perfectly insulating dielectric. We used theoretical analysis and numerical simulations to find actual charge distribution on droplet surface, calculate repulsion energy, and minimize energy of the total system as a function of droplet contact angle. Resulting saturation curves were in good agreement with previously reported experimental results. We used this proposed model to predict effect of changing liquid properties, such as electrical conductivity, and system parameters, such as thickness of the dielectric layer, on the saturation angle, which also matched experimental results. PMID:25759748

Repulsion-based model for contact angle saturation in electrowetting.

PubMed

Ali, Hassan Abdelmoumen Abdellah; Mohamed, Hany Ahmed; Abdelgawad, Mohamed

2015-01-01

We introduce a new model for contact angle saturation phenomenon in electrowetting on dielectric systems. This new model attributes contact angle saturation to repulsion between trapped charges on the cap and base surfaces of the droplet in the vicinity of the three-phase contact line, which prevents these surfaces from converging during contact angle reduction. This repulsion-based saturation is similar to repulsion between charges accumulated on the surfaces of conducting droplets which causes the well known Coulombic fission and Taylor cone formation phenomena. In our model, both the droplet and dielectric coating were treated as lossy dielectric media (i.e., having finite electrical conductivities and permittivities) contrary to the more common assumption of a perfectly conducting droplet and perfectly insulating dielectric. We used theoretical analysis and numerical simulations to find actual charge distribution on droplet surface, calculate repulsion energy, and minimize energy of the total system as a function of droplet contact angle. Resulting saturation curves were in good agreement with previously reported experimental results. We used this proposed model to predict effect of changing liquid properties, such as electrical conductivity, and system parameters, such as thickness of the dielectric layer, on the saturation angle, which also matched experimental results.

Tension-controlled single-crystallization of copper foils for roll-to-roll synthesis of high-quality graphene films

NASA Astrophysics Data System (ADS)

Jo, Insu; Park, Subeom; Kim, Dongjin; San Moon, Jin; Park, Won Bae; Kim, Tae Hyeong; Hyoun Kang, Jin; Lee, Wonbae; Kim, Youngsoo; Lee, Dong Nyung; Cho, Sung-Pyo; Choi, Hyunchul; Kang, Inbyeong; Park, Jong Hyun; Lee, Jeong Soo; Hong, Byung Hee

2018-04-01

It has been known that the crystalline orientation of Cu substrates plays a crucial role in chemical vapor deposition (CVD) synthesis of high-quality graphene. In particular, Cu (1 1 1) surface showing the minimum lattice mismatch with graphene is expected to provide an ideal catalytic reactivity that can minimize the formation of defects, which also induces larger single-crystalline domain sizes of graphene. Usually, the Cu (1 1 1) substrates can be epitaxially grown on single-crystalline inorganic substrates or can be recrystallized by annealing for more than 12 h, which limits the cost and time-effective synthesis of graphene. Here, we demonstrate a new method to optimize the crystalline orientations of vertically suspended Cu foils by tension control during graphene growth, resulting in large-area recrystallization into Cu (1 1 1) surface as the applied tension activates the grain boundary energy of Cu and promotes its abnormal grain growth to single crystals. In addition, we found a clue that the formation of graphene cooperatively assists the recrystallization into Cu (1 1 1) by minimizing the surface energy of Cu. The domain sizes and charge carrier mobility of graphene grown on the single-crystalline Cu (1 1 1) are 5 times and ~50% increased, respectively, in comparison with those of graphene from Cu (1 0 0), indicating that the less lattice mismatch and the lower interaction energy between Cu (1 1 1) and graphene allows the growth of larger single-crystalline graphene with higher charge carrier mobility. Thus, we believe that our finding provides a crucial idea to design a roll-to-roll (R2R) graphene synthesis system where the tension control is inevitably involved, which would be of great importance for the continuous production of high-quality graphene in the future.

Mapping land water and energy balance relations through conditional sampling of remote sensing estimates of atmospheric forcing and surface states

NASA Astrophysics Data System (ADS)

Farhadi, Leila; Entekhabi, Dara; Salvucci, Guido

2016-04-01

In this study, we develop and apply a mapping estimation capability for key unknown parameters that link the surface water and energy balance equations. The method is applied to the Gourma region in West Africa. The accuracy of the estimation method at point scale was previously examined using flux tower data. In this study, the capability is scaled to be applicable with remotely sensed data products and hence allow mapping. Parameters of the system are estimated through a process that links atmospheric forcing (precipitation and incident radiation), surface states, and unknown parameters. Based on conditional averaging of land surface temperature and moisture states, respectively, a single objective function is posed that measures moisture and temperature-dependent errors solely in terms of observed forcings and surface states. This objective function is minimized with respect to parameters to identify evapotranspiration and drainage models and estimate water and energy balance flux components. The uncertainty of the estimated parameters (and associated statistical confidence limits) is obtained through the inverse of Hessian of the objective function, which is an approximation of the covariance matrix. This calibration-free method is applied to the mesoscale region of Gourma in West Africa using multiplatform remote sensing data. The retrievals are verified against tower-flux field site data and physiographic characteristics of the region. The focus is to find the functional form of the evaporative fraction dependence on soil moisture, a key closure function for surface and subsurface heat and moisture dynamics, using remote sensing data.

Quantum scattering in one-dimensional systems satisfying the minimal length uncertainty relation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bernardo, Reginald Christian S., E-mail: rcbernardo@nip.upd.edu.ph; Esguerra, Jose Perico H., E-mail: jesguerra@nip.upd.edu.ph

In quantum gravity theories, when the scattering energy is comparable to the Planck energy the Heisenberg uncertainty principle breaks down and is replaced by the minimal length uncertainty relation. In this paper, the consequences of the minimal length uncertainty relation on one-dimensional quantum scattering are studied using an approach involving a recently proposed second-order differential equation. An exact analytical expression for the tunneling probability through a locally-periodic rectangular potential barrier system is obtained. Results show that the existence of a non-zero minimal length uncertainty tends to shift the resonant tunneling energies to the positive direction. Scattering through a locally-periodic potentialmore » composed of double-rectangular potential barriers shows that the first band of resonant tunneling energies widens for minimal length cases when the double-rectangular potential barrier is symmetric but narrows down when the double-rectangular potential barrier is asymmetric. A numerical solution which exploits the use of Wronskians is used to calculate the transmission probabilities through the Pöschl–Teller well, Gaussian barrier, and double-Gaussian barrier. Results show that the probability of passage through the Pöschl–Teller well and Gaussian barrier is smaller in the minimal length cases compared to the non-minimal length case. For the double-Gaussian barrier, the probability of passage for energies that are more positive than the resonant tunneling energy is larger in the minimal length cases compared to the non-minimal length case. The approach is exact and applicable to many types of scattering potential.« less

Progress in calculating the potential energy surface of H3+.

PubMed

Adamowicz, Ludwik; Pavanello, Michele

2012-11-13

The most accurate electronic structure calculations are performed using wave function expansions in terms of basis functions explicitly dependent on the inter-electron distances. In our recent work, we use such basis functions to calculate a highly accurate potential energy surface (PES) for the H(3)(+) ion. The functions are explicitly correlated Gaussians, which include inter-electron distances in the exponent. Key to obtaining the high accuracy in the calculations has been the use of the analytical energy gradient determined with respect to the Gaussian exponential parameters in the minimization of the Rayleigh-Ritz variational energy functional. The effective elimination of linear dependences between the basis functions and the automatic adjustment of the positions of the Gaussian centres to the changing molecular geometry of the system are the keys to the success of the computational procedure. After adiabatic and relativistic corrections are added to the PES and with an effective accounting of the non-adiabatic effects in the calculation of the rotational/vibrational states, the experimental H(3)(+) rovibrational spectrum is reproduced at the 0.1 cm(-1) accuracy level up to 16,600 cm(-1) above the ground state.

Formation of different micro-morphologies from VO2 and ZnO crystallization using macro-porous silicon substrates

NASA Astrophysics Data System (ADS)

Salazar-Kuri, U.; Antúnez, E. E.; Estevez, J. O.; Olive-Méndez, Sion F.; Silva-González, N. R.; Agarwal, V.

2017-05-01

Square-shaped macropores produced by electrochemical anodization of n- and p-type Si wafers have been used as centers of nucleation to crystallize VO2 and ZnO. Substrate roughness dependent formation of different morphologies is revealed in the form of squared particles, spheres, bars and ribbons in the case of VO2 and hexagonal piles and spheres in the case of ZnO, have been observed.The presence of nano-/micro-metric crystals was studied through field emission scanning electron microscopy and energy dispersive X-ray spectroscopy mapping. Crystal structure of metal oxides was confirmed by micro-Raman spectroscopy. The growth of the different morphologies has been explained in terms of the surface free energy of a bare Si/SiO2 substrate and its modification originated from the roughness of the surface and of the walls of the porous substrates. This energy plays a crucial role on the minimization of the required energy to induce heterogeneous nucleation and crystal growth. Present work strengthens and provides an experimental evidence of roughness dependent metal oxide crystal growth with well-defined habits from pore corners and rough sides of the pore walls, similar to already reported protein crystals.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Benson, Stephen V.; Marhauser, Frank; Douglas, David R.

A method for the suppression of upstream-directed field emission in RF accelerators. The method is not restricted to a certain number of cavity cells, but requires similar operating field levels in all cavities to efficiently annihilate the once accumulated energy. Such a field balance is desirable to minimize dynamic RF losses, but not necessarily achievable in reality depending on individual cavity performance, such as early Q.sub.0-drop or quench field. The method enables a significant energy reduction for upstream-directed electrons within a relatively short distance. As a result of the suppression of upstream-directed field emission, electrons will impact surfaces at rathermore » low energies leading to reduction of dark current and less issues with heating and damage of accelerator components as well as radiation levels including neutron generation and thus radio-activation.« less

Shapes of embedded minimal surfaces

PubMed Central

Colding, Tobias H.; Minicozzi, William P.

2006-01-01

Surfaces that locally minimize area have been extensively used to model physical phenomena, including soap films, black holes, compound polymers, protein folding, etc. The mathematical field dates to the 1740s but has recently become an area of intense mathematical and scientific study, specifically in the areas of molecular engineering, materials science, and nanotechnology because of their many anticipated applications. In this work, we show that all minimal surfaces are built out of pieces of the surfaces in Figs. 1 and 2. PMID:16847265

Load dissipation by corn residue on tilled soil in laboratory and field-wheeling conditions.

PubMed

Reichert, José M; Brandt, André A; Rodrigues, Miriam F; Reinert, Dalvan J; Braida, João A

2016-06-01

Crop residues may partially dissipate applied loads and reduce soil compaction. We evaluated the effect of corn residue on energy-applied dissipation during wheeling. The experiment consisted of a preliminary laboratory test and a confirmatory field test on a Paleaudalf soil. In the laboratory, an adapted Proctor test was performed with three energy levels, with and without corn residue. Field treatments consisted of three 5.1 Mg tractor wheeling intensities (0, 2, and 6), with and without 12 Mg ha(-1) corn residue on the soil surface. Corn residue on the soil surface reduced soil bulk density in the adapted Proctor test. By applying energy of 52.6 kN m m(-3) , soil dissipated 2.98% of applied energy, whereas with 175.4 kN m m(-3) a dissipation of 8.60% was obtained. This result confirms the hypothesis that surface mulch absorbs part of the compaction effort. Residue effects on soil compaction observed in the adapted Proctor test was not replicated under subsoiled soil field conditions, because of differences in applied pressure and soil conditions (structure, moisture and volume confinement). Nevertheless, this negative result does not mean that straw has no effect in the field. Such effects should be measured via stress transmission and compared to soil load-bearing capacity, rather than on bulk deformations. Wheeling by heavy tractor on subsoiled soil increased compaction, independently of surface residue. Two wheelings produced a significantly increase, but six wheelings did not further increase compaction. Reduced traffic intensity on recently tilled soil is necessary to minimize soil compaction, since traffic intensity show a greater effect than surface mulch on soil protection from excessive compaction. © 2015 Society of Chemical Industry. © 2015 Society of Chemical Industry.

Shielded resistive electromagnets of arbitrary surface geometry using the boundary element method and a minimum energy constraint.

PubMed

Harris, Chad T; Haw, Dustin W; Handler, William B; Chronik, Blaine A

2013-09-01

Eddy currents are generated in MR by the use of rapidly switched electromagnets, resulting in time varying and spatially varying magnetic fields that must be either minimized or corrected. This problem is further complicated when non-cylindrical insert magnets are used for specialized applications. Interruption of the coupling between an insert coil and the MR system is typically accomplished using active magnetic shielding. A new method of actively shielding insert gradient and shim coils of any surface geometry by use of the boundary element method for coil design with a minimum energy constraint is presented. This method was applied to shield x- and z-gradient coils for two separate cases: a traditional cylindrical primary gradient with cylindrical shield and, to demonstrate its versatility in surface geometry, the same cylindrical primary gradients with a rectangular box-shaped shield. For the cylindrical case this method produced shields that agreed with analytic solutions. For the second case, the rectangular box-shaped shields demonstrated very good shielding characteristics despite having a different geometry than the primary coils. Copyright © 2013 Elsevier Inc. All rights reserved.

Extracting the differential inverse inelastic mean free path and differential surface excitation probability of Tungsten from X-ray photoelectron spectra and electron energy loss spectra

NASA Astrophysics Data System (ADS)

Afanas'ev, V. P.; Gryazev, A. S.; Efremenko, D. S.; Kaplya, P. S.; Kuznetcova, A. V.

2017-12-01

Precise knowledge of the differential inverse inelastic mean free path (DIIMFP) and differential surface excitation probability (DSEP) of Tungsten is essential for many fields of material science. In this paper, a fitting algorithm is applied for extracting DIIMFP and DSEP from X-ray photoelectron spectra and electron energy loss spectra. The algorithm uses the partial intensity approach as a forward model, in which a spectrum is given as a weighted sum of cross-convolved DIIMFPs and DSEPs. The weights are obtained as solutions of the Riccati and Lyapunov equations derived from the invariant imbedding principle. The inversion algorithm utilizes the parametrization of DIIMFPs and DSEPs on the base of a classical Lorentz oscillator. Unknown parameters of the model are found by using the fitting procedure, which minimizes the residual between measured spectra and forward simulations. It is found that the surface layer of Tungsten contains several sublayers with corresponding Langmuir resonances. The thicknesses of these sublayers are proportional to the periods of corresponding Langmuir oscillations, as predicted by the theory of R.H. Ritchie.

Hierarchical MnO2/SnO2 heterostructures for a novel free-standing ternary thermite membrane.

PubMed

Yang, Yong; Zhang, Zhi-Cheng; Wang, Peng-Peng; Zhang, Jing-Chao; Nosheen, Farhat; Zhuang, Jing; Wang, Xun

2013-08-19

We report the synthesis of a novel hierarchical MnO2/SnO2 heterostructures via a hydrothermal method. Secondary SnO2 nanostructure grows epitaxially on the surface of MnO2 backbones without any surfactant, which relies on the minimization of surface energy and interfacial lattice mismatch. Detailed investigations reveal that the cover density and morphology of the SnO2 nanostructure can be tailored by changing the experimental parameter. Moreover, we demonstrate a bottom-up method to produce energetic nanocomposites by assembling nanoaluminum (n-Al) and MnO2/SnO2 hierarchical nanostructures into a free-standing MnO2/SnO2/n-Al ternary thermite membrane. This assembled approach can significantly reduce diffusion distances and increase their intimacy between the components. Different thermite mixtures were investigated to evaluate the corresponding activation energies using DSC techniques. The energy performance of the ternary thermite membrane can be manipulated through different components of the MnO2/SnO2 heterostructures. Overall, our work may open a new route for new energetic materials.

Free energy minimization to predict RNA secondary structures and computational RNA design.

PubMed

Churkin, Alexander; Weinbrand, Lina; Barash, Danny

2015-01-01

Determining the RNA secondary structure from sequence data by computational predictions is a long-standing problem. Its solution has been approached in two distinctive ways. If a multiple sequence alignment of a collection of homologous sequences is available, the comparative method uses phylogeny to determine conserved base pairs that are more likely to form as a result of billions of years of evolution than by chance. In the case of single sequences, recursive algorithms that compute free energy structures by using empirically derived energy parameters have been developed. This latter approach of RNA folding prediction by energy minimization is widely used to predict RNA secondary structure from sequence. For a significant number of RNA molecules, the secondary structure of the RNA molecule is indicative of its function and its computational prediction by minimizing its free energy is important for its functional analysis. A general method for free energy minimization to predict RNA secondary structures is dynamic programming, although other optimization methods have been developed as well along with empirically derived energy parameters. In this chapter, we introduce and illustrate by examples the approach of free energy minimization to predict RNA secondary structures.

[Possible changes in energy-minimizer mechanisms of locomotion due to chronic low back pain - a literature review].

PubMed

de Carvalho, Alberito Rodrigo; Andrade, Alexandro; Peyré-Tartaruga, Leonardo Alexandre

2015-01-01

One goal of the locomotion is to move the body in the space at the most economical way possible. However, little is known about the mechanical and energetic aspects of locomotion that are affected by low back pain. And in case of occurring some damage, little is known about how the mechanical and energetic characteristics of the locomotion are manifested in functional activities, especially with respect to the energy-minimizer mechanisms during locomotion. This study aimed: a) to describe the main energy-minimizer mechanisms of locomotion; b) to check if there are signs of damage on the mechanical and energetic characteristics of the locomotion due to chronic low back pain (CLBP) which may endanger the energy-minimizer mechanisms. This study is characterized as a narrative literature review. The main theory that explains the minimization of energy expenditure during the locomotion is the inverted pendulum mechanism, by which the energy-minimizer mechanism converts kinetic energy into potential energy of the center of mass and vice-versa during the step. This mechanism is strongly influenced by spatio-temporal gait (locomotion) parameters such as step length and preferred walking speed, which, in turn, may be severely altered in patients with chronic low back pain. However, much remains to be understood about the effects of chronic low back pain on the individual's ability to practice an economic locomotion, because functional impairment may compromise the mechanical and energetic characteristics of this type of gait, making it more costly. Thus, there are indications that such changes may compromise the functional energy-minimizer mechanisms. Copyright © 2014 Elsevier Editora Ltda. All rights reserved.

A bicontinuous tetrahedral structure in a liquid-crystalline lipid

NASA Astrophysics Data System (ADS)

Longley, William; McIntosh, Thomas J.

1983-06-01

The structure of most lipid-water phases can be visualized as an ordered distribution of two liquid media, water and hydrocarbons, separated by a continuous surface covered by the polar groups of the lipid molecules1. In the cubic phases in particular, rod-like elements are linked into three-dimensional networks1,2. Two of these phases (space groups Ia3d and Pn3m) contain two such three-dimensional networks mutually inter-woven and unconnected. Under the constraints of energy minimization3, the interface between the components in certain of these `porous fluids' may well resemble one of the periodic minimal surface structures of the type described mathematically by Schwarz4,5. A structure of this sort has been proposed for the viscous isotropic (cubic) form of glycerol monooleate (GMO) by Larsson et al.6 who suggested that the X-ray diagrams of Lindblom et al.7 indicated a body-centred crystal structure in which lipid bilayers might be arranged as in Schwarz's octahedral surface4. We have now found that at high water contents, a primitive cubic lattice better fits the X-ray evidence with the material in the crystal arranged in a tetrahedral way. The lipid appears to form a single bilayer, continuous in three dimensions, separating two continuous interlinked networks of water. Each of the water networks has the symmetry of the diamond crystal structure and the bilayer lies in the space between them following a surface resembling Schwarz's tetrahedral surface4.

Structure-based prediction of free energy changes of binding of PTP1B inhibitors

NASA Astrophysics Data System (ADS)

Wang, Jing; Ling Chan, Shek; Ramnarayan, Kal

2003-08-01

The goals were (1) to understand the driving forces in the binding of small molecule inhibitors to the active site of PTP1B and (2) to develop a molecular mechanics-based empirical free energy function for compound potency prediction. A set of compounds with known activities was docked onto the active site. The related energy components and molecular surface areas were calculated. The bridging water molecules were identified and their contributions were considered. Linear relationships were explored between the above terms and the binding free energies of compounds derived based on experimental inhibition constants. We found that minimally three terms are required to give rise to a good correlation (0.86) with predictive power in five-group cross-validation test (q2 = 0.70). The dominant terms are the electrostatic energy and non-electrostatic energy stemming from the intra- and intermolecular interactions of solutes and from those of bridging water molecules in complexes.

Modeling ferroelectric film properties and size effects from tetragonal interlayer in Hf1-xZrxO2 grains

NASA Astrophysics Data System (ADS)

Künneth, Christopher; Materlik, Robin; Kersch, Alfred

2017-05-01

Size effects from surface or interface energy play a pivotal role in stabilizing the ferroelectric phase in recently discovered thin film Zirconia-Hafnia. However, sufficient quantitative understanding has been lacking due to the interference with the stabilizing effect from dopants. For the important class of undoped Hf1-xZrxO2, a phase stability model based on free energy from Density functional theory (DFT) and surface energy values adapted to the sparse experimental and theoretical data has been successful to describe key properties of the available thin film data. Since surfaces and interfaces are prone to interference, the predictive capability of the model is surprising and directs to a hitherto undetected, underlying reason. New experimental data hint on the existence of an interlayer on the grain surface fixed in the tetragonal phase possibly shielding from external influence. To explore the consequences of such a mechanism, we develop an interface free energy model to include the fixed interlayer, generalize the grain model to include a grain radius distribution, calculate average polarization and permittivity, and compare the model with available experimental data. Since values for interface energies are sparse or uncertain, we obtain its values from minimizing the least square difference between predicted key parameters to experimental data in a global optimization. Since the detailed values for DFT energies depend on the chosen method, we repeat the search for different computed data sets and come out with quantitatively different but qualitatively consistent values for interface energies. The resulting values are physically very reasonable and the model is able to give qualitative prediction. On the other hand, the optimization reveals that the model is not able to fully capture the experimental data. We discuss possible physical effects and directions of research to possibly close this gap.

A fundamental approach to the sticking of insect residues to aircraft wings

NASA Technical Reports Server (NTRS)

Eiss, N. S., Jr.; Wightman, J. P.; Gilliam, D. R.; Siochi, E. J.

1984-01-01

A proposed testing scheme is described for obtaining data on the effects of surface roughness and surface energy on insect adhesion. The road test apparatus is discussed as well as surface preparation techniques. Uncoated and polymer coated metal substrates were analyzed by SEM/ESCA/IRS before and following collision with insects. Critical surface tensions of unexposed Nyebar and poly sulfone coatings were 10 and 33 dynes/cm, respectively, as determined from contact angles. A total of 95% of insect residues collected belong to order Diptera. Significantly less insect debris was detected on the coated plates as compared to the uncoated plates. Minimal contamination at the 5 nm level of both coated and uncoated plates occurs even after hours of exposure to road conditions as determined by ESCA analysis. The presence of nitrogen detected by ESCA on exposed plates is unequivocal evidence for insect residues left on plates.

Greenland ice sheet albedo variability and feedback: 2000-2015

NASA Astrophysics Data System (ADS)

Box, J. E.; van As, D.; Fausto, R. S.; Mottram, R.; Langen, P. P.; Steffen, K.

2015-12-01

Absorbed solar irradiance represents the dominant source of surface melt energy for Greenland ice. Surface melting has increased as part of a positive feedback amplifier due to surface darkening. The 16 most recent summers of observations from the NASA MODIS sensor indicate a darkening exceeding 6% in July when most melting occurs. Without the darkening, the increase in surface melting would be roughly half as large. A minority of the albedo decline signal may be from sensor degradation. So, in this study, MOD10A1 and MCD43 albedo products from MODIS are evaluated for sensor degradation and anisotropic reflectance errors. Errors are minimized through calibration to GC-Net and PROMICE Greenland snow and ice ground control data. The seasonal and spatial variability in Greenland snow and ice albedo over a 16 year period is presented, including quantifying changing absorbed solar irradiance and melt enhancement due to albedo feedback using the DMI HIRHAM5 5 km model.

Fundamental Studies of the Silicon Carbide MOS Interface

NASA Astrophysics Data System (ADS)

Swandono, Steven

Climate change has placed a spotlight on renewable energy. Power electronics are essential to minimize energy loss when electricity is converted to a form used on the power grid. With silicon devices now approaching performance limits, SiC MOSFET can deliver power electronics to greater heights. However, the power capability of SiC MOSFETs is constrained by having low interface carrier mobility. It was coincidentally discovered that MOSFETs with oxide grown in alumina tubes have significantly higher mobility. We believe that the large surface potential fluctuations in SiC MOS interface results in percolation transport, and sodium ions from the alumina tubes reduces these percolative effects. Fabrication of SiC MOSFETs with different oxide thickness can vary the surface potential fluctuations and is used to verify the impact of percolation transport on SiC interface mobility. Characterization techniques on SiC devices are adopted from their silicon counterparts. Many characterization techniques are not tailored to the specification of SiC materials and hence, result in conflicting results during comparison of data among different research groups. The later chapters discussed the inaccuracies in the MOS AC conductance technique caused by the non-linear surface potential - gate voltage relationship and an energy-dependent interface state density. Using an exact model, we quantify errors in the extraction of interface state density, capture cross section, and position of the surface Fermi level when analyzed using the standard Nicollian-Goetzberger equations. We show that the exponential dependence of capture cross section on energy near the band edges is an artifact of the data analysis.

Minimization of energy and surface roughness of the products machined by milling

NASA Astrophysics Data System (ADS)

Belloufi, A.; Abdelkrim, M.; Bouakba, M.; Rezgui, I.

2017-08-01

Metal cutting represents a large portion in the manufacturing industries, which makes this process the largest consumer of energy. Energy consumption is an indirect source of carbon footprint, we know that CO2 emissions come from the production of energy. Therefore high energy consumption requires a large production, which leads to high cost and a large amount of CO2 emissions. At this day, a lot of researches done on the Metal cutting, but the environmental problems of the processes are rarely discussed. The right selection of cutting parameters is an effective method to reduce energy consumption because of the direct relationship between energy consumption and cutting parameters in machining processes. Therefore, one of the objectives of this research is to propose an optimization strategy suitable for machining processes (milling) to achieve the optimum cutting conditions based on the criterion of the energy consumed during the milling. In this paper the problem of energy consumed in milling is solved by an optimization method chosen. The optimization is done according to the different requirements in the process of roughing and finishing under various technological constraints.

Unique relation between surface-limited evaporation and relative humidity profiles holds in both field data and climate model simulations

NASA Astrophysics Data System (ADS)

Salvucci, G.; Rigden, A. J.; Gentine, P.; Lintner, B. R.

2013-12-01

A new method was recently proposed for estimating evapotranspiration (ET) from weather station data without requiring measurements of surface limiting factors (e.g. soil moisture, leaf area, canopy conductance) [Salvucci and Gentine, 2013, PNAS, 110(16): 6287-6291]. Required measurements include diurnal air temperature, specific humidity, wind speed, net shortwave radiation, and either measured or estimated incoming longwave radiation and ground heat flux. The approach is built around the idea that the key, rate-limiting, parameter of typical ET models, the land-surface resistance to water vapor transport, can be estimated from an emergent relationship between the diurnal cycle of the relative humidity profile and ET. The emergent relation is that the vertical variance of the relative humidity profile is less than what would occur for increased or decreased evaporation rates, suggesting that land-atmosphere feedback processes minimize this variance. This relation was found to hold over a wide range of climate conditions (arid to humid) and limiting factors (soil moisture, leaf area, energy) at a set of Ameriflux field sites. While the field tests in Salvucci and Gentine (2013) supported the minimum variance hypothesis, the analysis did not reveal the mechanisms responsible for the behavior. Instead the paper suggested, heuristically, that the results were due to an equilibration of the relative humidity between the land surface and the surface layer of the boundary layer. Here we apply this method using surface meteorological fields simulated by a global climate model (GCM), and compare the predicted ET to that simulated by the climate model. Similar to the field tests, the GCM simulated ET is in agreement with that predicted by minimizing the profile relative humidity variance. A reasonable interpretation of these results is that the feedbacks responsible for the minimization of the profile relative humidity variance in nature are represented in the climate model. The climate model components, in particular the land surface model and boundary layer representation, can thus be analyzed in controlled numerical experiments to discern the specific processes leading to the observed behavior. Results of this analysis will be presented.

Mechanics and geometry in the seashell-like (Turritella) surface

NASA Astrophysics Data System (ADS)

Guo, Qiaohang; Chen, Zi; Li, Wei; Ren, Kun; Lin, Junjie; Taber, Larry A.; Chen, Wenzhe

2013-03-01

Helical structures are ubiquitous in nature and engineering, ranging from DNA molecules to plant tendrils, from sea snail shells to nanoribbons. While the helical shapes in natural and engineered systems often exhibit nearly uniform radius and pitch, helical shell structures with changing radius and pitch, such as seashells and some plant tendrils, adds to the variety of this family of aesthetic beauty. Here we report the first biomimetic seashell-like structure resulting from mechanics of geometric frustration. In previous studies, the total potential energy is everywhere minimized when the system achieves an equilibrium. In this study, however, the local energy minimization cannot be realized because of the geometric incompatibility, and hence the whole system deforms into a shape with a global energy minimum whereby the energy in each segment may not necessary be locally optimized. This novel approach can be applied to develop materials and systems with desirable geometries by exploiting mechanics of geometric frustration. The authors would like to thank Yushan Huang, Zhen Liu, Si Chen for their assistance in the experimental demonstration. This work has been in part supported by NSFC (Grant No.11102040 and No.11201001044), the Sigma Xi Grants-in-Aid of Research (GIAR) program, American Academy of Mechanics Founder's Award from the Robert M. and Mary Haythornthwaite Foundation, and Society in Science, The Branco Weiss Fellowship, administered by ETH Zurich. Qiaohang Guo and Zi Chen contributed equally to this work.

Analytical solution of Schrödinger equation in minimal length formalism for trigonometric potential using hypergeometry method

NASA Astrophysics Data System (ADS)

Nurhidayati, I.; Suparmi, A.; Cari, C.

2018-03-01

The Schrödinger equation has been extended by applying the minimal length formalism for trigonometric potential. The wave function and energy spectra were used to describe the behavior of subatomic particle. The wave function and energy spectra were obtained by using hypergeometry method. The result showed that the energy increased by the increasing both of minimal length parameter and the potential parameter. The energy were calculated numerically using MatLab.

Effect of photon energy in collagen generation by interstitial low level laser stimulation

NASA Astrophysics Data System (ADS)

Jun, Eunkwon; Ha, Myungjin; Lee, Sangyeob; Radfar, Edalat; Park, Jihoon; Jung, Byungjo

2015-03-01

Although the mechanism of low level laser therapy (LLLT) is unclear, many studies demonstrated the positive clinical performance of LLLT for skin rejuvenation. An increase in dermal collagen plays an important role in skin rejuvenation and wound healing. This study aimed to investigate collagen generation after interstitial low level laser stimulation (ILLS). Rabbits were divided into two groups: surfacing irradiation and minimally invasive irradiation. 660nm diode laser of 20mW with 10J, 13J and 15J was applied to the backside of rabbits. Collagen formation was evaluated with ultrasound skin scanner every 12 hours. Results shows that ILLS groups have denser collagen density than surfacing groups.

Optically Transparent Thermally Insulating Silica Aerogels for Solar Thermal Insulation.

PubMed

Günay, A Alperen; Kim, Hannah; Nagarajan, Naveen; Lopez, Mateusz; Kantharaj, Rajath; Alsaati, Albraa; Marconnet, Amy; Lenert, Andrej; Miljkovic, Nenad

2018-04-18

Rooftop solar thermal collectors have the potential to meet residential heating demands if deployed efficiently at low solar irradiance (i.e., 1 sun). The efficiency of solar thermal collectors depends on their ability to absorb incoming solar energy and minimize thermal losses. Most techniques utilize a vacuum gap between the solar absorber and the surroundings to eliminate conduction and convection losses, in combination with surface coatings to minimize reradiation losses. Here, we present an alternative approach that operates at atmospheric pressure with simple, black, absorbing surfaces. Silica based aerogels coated on black surfaces have the potential to act as simple and inexpensive solar thermal collectors because of their high transmission to solar radiation and low transmission to thermal radiation. To demonstrate their heat-trapping properties, we fabricated tetramethyl orthosilicate-based silica aerogels. A hydrophilic aerogel with a thickness of 1 cm exhibited a solar-averaged transmission of 76% and thermally averaged transmission of ≈1% (at 100 °C). To minimize unwanted solar absorption by O-H groups, we functionalized the aerogel to be hydrophobic, resulting in a solar-averaged transmission of 88%. To provide a deeper understanding of the link between aerogel properties and overall efficiency, we developed a coupled radiative-conductive heat transfer model and used it to predict solar thermal performance. Instantaneous solar thermal efficiencies approaching 55% at 1 sun and 80 °C were predicted. This study sheds light on the applicability of silica aerogels on black coatings for solar thermal collectors and offers design priorities for next-generation solar thermal aerogels.

Reduced-impact sliding pressure control valve for pneumatic hammer drill

DOEpatents

Polsky, Yarom [Oak Ridge, TN; Grubelich, Mark C [Albuquerque, NM; Vaughn, Mark R [Albuquerque, NM

2012-05-15

A method and means of minimizing the effect of elastic valve recoil in impact applications, such as percussive drilling, where sliding spool valves used inside the percussive device are subject to poor positioning control due to elastic recoil effects experienced when the valve impacts a stroke limiting surface. The improved valve design reduces the reflected velocity of the valve by using either an energy damping material, or a valve assembly with internal damping built-in, to dissipate the compression stress wave produced during impact.

Climate change mitigation by recovery of energy from the water cycle: a new challenge for water management.

PubMed

van der Hoek, J P

2012-01-01

Waternet is responsible for drinking water treatment and distribution, wastewater collection and treatment, and surface water management and control (quality and quantity) in and around Amsterdam. Waternet has the ambition to operate climate neutral in 2020. To realise this ambition, measures are required to compensate for the emission of 53,000 ton CO(2)-eq/year. Energy recovery from the water cycle looks very promising. First, calculations reveal that energy recovery from the water cycle in and around Amsterdam may contribute to a total reduction in greenhouse gas emissions up to 148,000 ton CO(2)-eq/year. The challenge for the coming years is to choose combinations of all the possibilities to fulfil the energy demand as much as possible. Only then the use of fossil fuel can be minimized and inevitable greenhouse gas emissions can be compensated, supporting the target to operate climate neutral in 2020.

Solar steam generation by heat localization.

PubMed

Ghasemi, Hadi; Ni, George; Marconnet, Amy Marie; Loomis, James; Yerci, Selcuk; Miljkovic, Nenad; Chen, Gang

2014-07-21

Currently, steam generation using solar energy is based on heating bulk liquid to high temperatures. This approach requires either costly high optical concentrations leading to heat loss by the hot bulk liquid and heated surfaces or vacuum. New solar receiver concepts such as porous volumetric receivers or nanofluids have been proposed to decrease these losses. Here we report development of an approach and corresponding material structure for solar steam generation while maintaining low optical concentration and keeping the bulk liquid at low temperature with no vacuum. We achieve solar thermal efficiency up to 85% at only 10 kW m(-2). This high performance results from four structure characteristics: absorbing in the solar spectrum, thermally insulating, hydrophilic and interconnected pores. The structure concentrates thermal energy and fluid flow where needed for phase change and minimizes dissipated energy. This new structure provides a novel approach to harvesting solar energy for a broad range of phase-change applications.

Primal-dual methods of shape sensitivity analysis for curvilinear cracks with nonpenetration

NASA Astrophysics Data System (ADS)

Kovtunenko, V. A.

2006-10-01

Based on a level-set description of a crack moving with a given velocity, the problem of shape perturb-ation of the crack is considered. Nonpenetration conditions are imposed between opposite crack surfaces which result in a constrained minimization problem describing equilibrium of a solid with the crack. We suggest a minimax formulation of the state problem thus allowing curvilinear (nonplanar) cracks for the consideration. Utilizing primal-dual methods of shape sensitivity analysis we obtain the general formula for a shape derivative of the potential energy, which describes an energy-release rate for the curvilinear cracks. The conditions sufficient to rewrite it in the form of a path-independent integral (J-integral) are derived.

Enhanced solar energy options using earth-orbiting mirrors

NASA Technical Reports Server (NTRS)

Gilbreath, W. P.; Billman, K. W.; Bowen, S. W.

1978-01-01

A system of orbiting space reflectors is described, analyzed, and shown to economically provide nearly continuous insolation to preselected ground sites, producing benefits hitherto lacking in conventional solar farms and leading to large reductions in energy costs for such installations. Free-flying planar mirrors of about 1 sq km are shown to be optimum and can be made at under 10 g/sq m of surface, thus minimizing material needs and space transportation costs. Models are developed for both the design of such mirrors and for the analysis of expected ground insolation as a function of orbital parameters, time, and site location. Various applications (agricultural, solar-electric production, weather enhancement, etc.) are described.

On holographic entanglement entropy with second order excitations

NASA Astrophysics Data System (ADS)

He, Song; Sun, Jia-Rui; Zhang, Hai-Qing

2018-03-01

We study the low-energy corrections to the holographic entanglement entropy (HEE) in the boundary CFT by perturbing the bulk geometry up to second order excitations. Focusing on the case that the boundary subsystem is a strip, we show that the area of the bulk minimal surface can be expanded in terms of the conserved charges, such as mass, angular momentum and electric charge of the AdS black brane. We also calculate the variation of the energy in the subsystem and verify the validity of the first law-like relation of thermodynamics at second order. Moreover, the HEE is naturally bounded at second order perturbations if the cosmic censorship conjecture for the dual black hole still holds.

Determination of real machine-tool settings and minimization of real surface deviation by computerized inspection

NASA Technical Reports Server (NTRS)

Litvin, Faydor L.; Kuan, Chihping; Zhang, YI

1991-01-01

A numerical method is developed for the minimization of deviations of real tooth surfaces from the theoretical ones. The deviations are caused by errors of manufacturing, errors of installment of machine-tool settings and distortion of surfaces by heat-treatment. The deviations are determined by coordinate measurements of gear tooth surfaces. The minimization of deviations is based on the proper correction of initially applied machine-tool settings. The contents of accomplished research project cover the following topics: (1) Descriptions of the principle of coordinate measurements of gear tooth surfaces; (2) Deviation of theoretical tooth surfaces (with examples of surfaces of hypoid gears and references for spiral bevel gears); (3) Determination of the reference point and the grid; (4) Determination of the deviations of real tooth surfaces at the points of the grid; and (5) Determination of required corrections of machine-tool settings for minimization of deviations. The procedure for minimization of deviations is based on numerical solution of an overdetermined system of n linear equations in m unknowns (m much less than n ), where n is the number of points of measurements and m is the number of parameters of applied machine-tool settings to be corrected. The developed approach is illustrated with numerical examples.

Determining the Critical Dose Threshold of Electron-Induced Electron Yield for Minimally Charged Highly Insulating Materials

NASA Astrophysics Data System (ADS)

Hoffmann, Ryan; Dennison, J. R.; Abbott, Jonathan

2006-03-01

When incident energetic electrons interact with a material, they excite electrons within the material to escape energies. The electron emission is quantified as the ratio of emitted electrons to incident particle flux, termed electron yield. Measuring the electron yield of insulators is difficult due to dynamic surface charge accumulation which directly affects landing energies and the potential barrier that emitted electrons must overcome. Our recent measurements of highly insulating materials have demonstrated significant changes in total yield curves and yield decay curves for very small electron doses equivalent to a trapped charge density of <10^10 electrons /cm^3. The Chung-Everhart theory provides a basic model for the behavior of the electron emission spectra which we relate to yield decay curves as charge is allowed to accumulate. Yield measurements as a function of dose for polyimide (Kapton^TM) and microcrystalline SiO2 will be presented. We use our data and model to address the question of whether there is a minimal dose threshold at which the accumulated charge no longer affects the yield.

Porous graphitic carbon nitride synthesized via direct polymerization of urea for efficient sunlight-driven photocatalytic hydrogen production

NASA Astrophysics Data System (ADS)

Zhang, Yuewei; Liu, Jinghai; Wu, Guan; Chen, Wei

2012-08-01

Energy captured directly from sunlight provides an attractive approach towards fulfilling the need for green energy resources on the terawatt scale with minimal environmental impact. Collecting and storing solar energy into fuel through photocatalyzed water splitting to generate hydrogen in a cost-effective way is desirable. To achieve this goal, low cost and environmentally benign urea was used to synthesize the metal-free photocatalyst graphitic carbon nitride (g-C3N4). A porous structure is achieved via one-step polymerization of the single precursor. The porous structure with increased BET surface area and pore volume shows a much higher hydrogen production rate under simulated sunlight irradiation than thiourea-derived and dicyanamide-derived g-C3N4. The presence of an oxygen atom is presumed to play a key role in adjusting the textural properties. Further improvement of the photocatalytic function can be expected with after-treatment due to its rich chemistry in functionalization.Energy captured directly from sunlight provides an attractive approach towards fulfilling the need for green energy resources on the terawatt scale with minimal environmental impact. Collecting and storing solar energy into fuel through photocatalyzed water splitting to generate hydrogen in a cost-effective way is desirable. To achieve this goal, low cost and environmentally benign urea was used to synthesize the metal-free photocatalyst graphitic carbon nitride (g-C3N4). A porous structure is achieved via one-step polymerization of the single precursor. The porous structure with increased BET surface area and pore volume shows a much higher hydrogen production rate under simulated sunlight irradiation than thiourea-derived and dicyanamide-derived g-C3N4. The presence of an oxygen atom is presumed to play a key role in adjusting the textural properties. Further improvement of the photocatalytic function can be expected with after-treatment due to its rich chemistry in functionalization. Electronic supplementary information (ESI) available: Methods for preparing and characterizing UCN, TCN and DCN samples. Methods for examining the photocatalytic hydrogen production. FTIR, XPS, and digital photos of three products are shown in Fig. S1-6. See DOI: 10.1039/c2nr30948c

Energy-efficient ECG compression on wireless biosensors via minimal coherence sensing and weighted ℓ₁ minimization reconstruction.

PubMed

Zhang, Jun; Gu, Zhenghui; Yu, Zhu Liang; Li, Yuanqing

2015-03-01

Low energy consumption is crucial for body area networks (BANs). In BAN-enabled ECG monitoring, the continuous monitoring entails the need of the sensor nodes to transmit a huge data to the sink node, which leads to excessive energy consumption. To reduce airtime over energy-hungry wireless links, this paper presents an energy-efficient compressed sensing (CS)-based approach for on-node ECG compression. At first, an algorithm called minimal mutual coherence pursuit is proposed to construct sparse binary measurement matrices, which can be used to encode the ECG signals with superior performance and extremely low complexity. Second, in order to minimize the data rate required for faithful reconstruction, a weighted ℓ1 minimization model is derived by exploring the multisource prior knowledge in wavelet domain. Experimental results on MIT-BIH arrhythmia database reveals that the proposed approach can obtain higher compression ratio than the state-of-the-art CS-based methods. Together with its low encoding complexity, our approach can achieve significant energy saving in both encoding process and wireless transmission.

10 CFR 20.1406 - Minimization of contamination.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 10 Energy 1 2010-01-01 2010-01-01 false Minimization of contamination. 20.1406 Section 20.1406 Energy NUCLEAR REGULATORY COMMISSION STANDARDS FOR PROTECTION AGAINST RADIATION Radiological Criteria for License Termination § 20.1406 Minimization of contamination. (a) Applicants for licenses, other than early...

10 CFR 20.1406 - Minimization of contamination.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 10 Energy 1 2011-01-01 2011-01-01 false Minimization of contamination. 20.1406 Section 20.1406 Energy NUCLEAR REGULATORY COMMISSION STANDARDS FOR PROTECTION AGAINST RADIATION Radiological Criteria for License Termination § 20.1406 Minimization of contamination. (a) Applicants for licenses, other than early...

Numerical modelling of multiphase multicomponent reactive transport in the Earth's interior

NASA Astrophysics Data System (ADS)

Oliveira, Beñat; Afonso, Juan Carlos; Zlotnik, Sergio; Diez, Pedro

2018-01-01

We present a conceptual and numerical approach to model processes in the Earth's interior that involve multiple phases that simultaneously interact thermally, mechanically and chemically. The approach is truly multiphase in the sense that each dynamic phase is explicitly modelled with an individual set of mass, momentum, energy and chemical mass balance equations coupled via interfacial interaction terms. It is also truly multicomponent in the sense that the compositions of the system and its constituent phases are expressed by a full set of fundamental chemical components (e.g. SiO2, Al2O3, MgO, etc.) rather than proxies. These chemical components evolve, react with and partition into different phases according to an internally consistent thermodynamic model. We combine concepts from Ensemble Averaging and Classical Irreversible Thermodynamics to obtain sets of macroscopic balance equations that describe the evolution of systems governed by multiphase multicomponent reactive transport (MPMCRT). Equilibrium mineral assemblages, their compositions and physical properties, and closure relations for the balance equations are obtained via a `dynamic' Gibbs free-energy minimization procedure (i.e. minimizations are performed on-the-fly as needed by the simulation). Surface tension and surface energy contributions to the dynamics and energetics of the system are taken into account. We show how complex rheologies, that is, visco-elasto-plastic, and/or different interfacial models can be incorporated into our MPMCRT ensemble-averaged formulation. The resulting model provides a reliable platform to study the dynamics and nonlinear feedbacks of MPMCRT systems of different nature and scales, as well as to make realistic comparisons with both geophysical and geochemical data sets. Several numerical examples are presented to illustrate the benefits and limitations of the model.

Diffuse-Illumination Systems for Growing Plants

NASA Technical Reports Server (NTRS)

May, George; Ryan, Robert

2010-01-01

Agriculture in both terrestrial and space-controlled environments relies heavily on artificial illumination for efficient photosynthesis. Plant-growth illumination systems require high photon flux in the spectral range corresponding with plant photosynthetic active radiation (PAR) (400 700 nm), high spatial uniformity to promote uniform growth, and high energy efficiency to minimize electricity usage. The proposed plant-growth system takes advantage of the highly diffuse reflective surfaces on the interior of a sphere, hemisphere, or other nearly enclosed structure that is coated with highly reflective materials. This type of surface and structure uniformly mixes discrete light sources to produce highly uniform illumination. Multiple reflections from within the domelike structures are exploited to obtain diffuse illumination, which promotes the efficient reuse of photons that have not yet been absorbed by plants. The highly reflective surfaces encourage only the plant tissue (placed inside the sphere or enclosure) to absorb the light. Discrete light sources, such as light emitting diodes (LEDs), are typically used because of their high efficiency, wavelength selection, and electronically dimmable properties. The light sources are arranged to minimize shadowing and to improve uniformity. Different wavelengths of LEDs (typically blue, green, and red) are used for photosynthesis. Wavelengths outside the PAR range can be added for plant diagnostics or for growth regulation

Spin–orbit coupling, minimal model and potential Cooper-pairing from repulsion in BiS2-superconductors

NASA Astrophysics Data System (ADS)

Cobo-Lopez, Sergio; Saeed Bahramy, Mohammad; Arita, Ryotaro; Akbari, Alireza; Eremin, Ilya

2018-04-01

We develop the realistic minimal electronic model for recently discovered BiS2 superconductors including the spin–orbit (SO) coupling based on the first-principles band structure calculations. Due to strong SO coupling, characteristic for the Bi-based systems, the tight-binding low-energy model necessarily includes p x , p y , and p z orbitals. We analyze a potential Cooper-pairing instability from purely repulsive interaction for the moderate electronic correlations using the so-called leading angular harmonics approximation. For small and intermediate doping concentrations we find the dominant instabilities to be {d}{x2-{y}2}-wave, and s ±-wave symmetries, respectively. At the same time, in the absence of the sizable spin fluctuations the intra and interband Coulomb repulsions are of the same strength, which yield the strongly anisotropic behavior of the superconducting gaps on the Fermi surface. This agrees with recent angle resolved photoemission spectroscopy findings. In addition, we find that the Fermi surface topology for BiS2 layered systems at large electron doping can resemble the doped iron-based pnictide superconductors with electron and hole Fermi surfaces maintaining sufficient nesting between them. This could provide further boost to increase T c in these systems.

Using a thermal-based two source energy balance model with time-differencing to estimate surface energy fluxes with day-night MODIS observations

NASA Astrophysics Data System (ADS)

Guzinski, R.; Anderson, M. C.; Kustas, W. P.; Nieto, H.; Sandholt, I.

2013-07-01

The Dual Temperature Difference (DTD) model, introduced by Norman et al. (2000), uses a two source energy balance modelling scheme driven by remotely sensed observations of diurnal changes in land surface temperature (LST) to estimate surface energy fluxes. By using a time-differential temperature measurement as input, the approach reduces model sensitivity to errors in absolute temperature retrieval. The original formulation of the DTD required an early morning LST observation (approximately 1 h after sunrise) when surface fluxes are minimal, limiting application to data provided by geostationary satellites at sub-hourly temporal resolution. The DTD model has been applied primarily during the active growth phase of agricultural crops and rangeland vegetation grasses, and has not been rigorously evaluated during senescence or in forested ecosystems. In this paper we present modifications to the DTD model that enable applications using thermal observations from polar orbiting satellites, such as Terra and Aqua, with day and night overpass times over the area of interest. This allows the application of the DTD model in high latitude regions where large viewing angles preclude the use of geostationary satellites, and also exploits the higher spatial resolution provided by polar orbiting satellites. A method for estimating nocturnal surface fluxes and a scheme for estimating the fraction of green vegetation are developed and evaluated. Modification for green vegetation fraction leads to significantly improved estimation of the heat fluxes from the vegetation canopy during senescence and in forests. When the modified DTD model is run with LST measurements acquired with the Moderate Resolution Imaging Spectroradiometer (MODIS) on board the Terra and Aqua satellites, generally satisfactory agreement with field measurements is obtained for a number of ecosystems in Denmark and the United States. Finally, regional maps of energy fluxes are produced for the Danish Hydrological ObsErvatory (HOBE) in western Denmark, indicating realistic patterns based on land use.

Determining minimal display element requirements for surface map displays

DOT National Transportation Integrated Search

2003-04-14

There is a great deal of interest in developing electronic surface map displays to enhance safety and reduce incidents and incursions on or near the airport surface. There is a lack of research, however, detailing the minimal display elements require...

A Compact Torus Fusion Reactor Utilizing a Continuously Generated Strings of CT's. The CT String Reactor, CTSR.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hartman, C W; Reisman, D B; McLean, H S

2007-05-30

A fusion reactor is described in which a moving string of mutually repelling compact toruses (alternating helicity, unidirectional Btheta) is generated by repetitive injection using a magnetized coaxial gun driven by continuous gun current with alternating poloidal field. An injected CT relaxes to a minimum magnetic energy equilibrium, moves into a compression cone, and enters a conducting cylinder where the plasma is heated to fusion-producing temperature. The CT then passes into a blanketed region where fusion energy is produced and, on emergence from the fusion region, the CT undergoes controlled expansion in an exit cone where an alternating poloidal fieldmore » opens the flux surfaces to directly recover the CT magnetic energy as current which is returned to the formation gun. The CT String Reactor (CTSTR) reactor satisfies all the necessary MHD stability requirements and is based on extrapolation of experimentally achieved formation, stability, and plasma confinement. It is supported by extensive 2D, MHD calculations. CTSTR employs minimal external fields supplied by normal conductors, and can produce high fusion power density with uniform wall loading. The geometric simplicity of CTSTR acts to minimize initial and maintenance costs, including periodic replacement of the reactor first wall.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Oyola-Reynoso, S.; Tevis, I. D.; Chen, J.

Here, chemical grafting has been widely used to modify the surface properties of materials, especially surface energy for controlled wetting, because of the resilience of such coatings/modifications. Reagents with multiple reactive sites have been used with the expectation that a monolayer will form. The step-growth polymerization mechanism, however, suggests the possibility of gel formation for hydrolyzable moieties in the presence of physisorbed water. In this report, we demonstrated that using alkyltrichlorosilanes (trivalent [i.e., 3 reactive sites]) in the surface modification of a cellulosic material (paper) does not yield a monolayer but rather gives surface-bound particles. We infer that the presencemore » of physisorbed (surface-bound) water allows for polymerization (or oligomerization) of the silane prior to its attachment on the surface. Surface energy mismatch between the hydrophobic tails of the growing polymer and any unreacted bound water leads to the assembly of the polymerizing material into spherical particles to minimize surface tension. By varying paper grammage (16.2–201.4 g m –2), we varied the accessible surface area and thus the amount of surface-adsorbed water, allowing us to control the ratio of the silane to the bound water. Using this approach, polymeric particles were formed on the surface of cellulose fibers ranging from ~70 nm to a film. The hydrophobicity of the surface, as determined by water contact angles, correlates with particle sizes (p < 0.001, Student's t-test), and, hence, the hydrophobicity can be tuned (contact angle between 94° and 149°). Using a model structure of a house, we demonstrated that as a result of this modification, paper-based houses can be rendered self-cleaning or tolerant to surface running water. In another application, we demonstrated that the felicitous choice of architectural design allows for the hydrophobic paper to be used for water harvesting.« less

Engineering tunable bio-inspired polymeric coatings for amphiphobic fibrous materials

NASA Astrophysics Data System (ADS)

Oyola-Reynoso, Stephanie

Chemical grafting has been widely used to modify the surface properties of materials, especially surface energy for controlled wetting, because of the resilience of such coatings/modifications. Reagents with multiple reactive sites have been used with the expectation that a monolayer will form. The step-growth polymerization mechanism, however, suggests the possibility of gel formation for hydrolysable moieties in the presence of physisorbed water. In the following chapters, we demonstrate that using alkyltrichlorosilanes (trivalent [3 reactive sites]) in the surface modification of a cellulosic material (paper) does not yield a monolayer but rather gives surface-bound polymeric particles. We infer that the presence of physisorbed (surface-bound) water allows for polymerization (or oligomerization) of the silane, prior to its attachment on the surface. Surface energy mismatch between the hydrophobic tails of the growing polymer and any unreacted bound water leads to the assembly of the polymerizing material into spherical particles to minimize surface tension. By varying paper grammage (16.2-201.4 g/m2), we varied the accessible surface area and thus the amount of surface-adsorbed water, allowing us to control the ratio of the silane to the bound water. Using this approach, polymeric particles were formed on the surface of cellulose fibers ranging from 70 nm to a film. The hydrophobicity of the surface, as determined by water contact angles, correlates with particle sizes (p < 0.001, Student t-test), and, hence, the hydrophobicity can be tuned (contact angle between 94° and 149°). Using a model structure of a house, we demonstrated that as a result of this modification, cardboard houses can be rendered self-cleaning or tolerant to surface running water. Each of the chapters below supports the mechanism via a series of applications, material characterization, and/or, smart engineering.

Minimization of deviations of gear real tooth surfaces determined by coordinate measurements

NASA Technical Reports Server (NTRS)

Litvin, F. L.; Kuan, C.; Wang, J.-C.; Handschuh, R. F.; Masseth, J.; Maruyama, N.

1992-01-01

The deviations of a gear's real tooth surface from the theoretical surface are determined by coordinate measurements at the grid of the surface. A method was developed to transform the deviations from Cartesian coordinates to those along the normal at the measurement locations. Equations are derived that relate the first order deviations with the adjustment to the manufacturing machine-tool settings. The deviations of the entire surface are minimized. The minimization is achieved by application of the least-square method for an overdetermined system of linear equations. The proposed method is illustrated with a numerical example for hypoid gear and pinion.

Differential geometry based solvation model II: Lagrangian formulation

PubMed Central

Chen, Zhan; Baker, Nathan A.; Wei, G. W.

2010-01-01

Solvation is an elementary process in nature and is of paramount importance to more sophisticated chemical, biological and biomolecular processes. The understanding of solvation is an essential prerequisite for the quantitative description and analysis of biomolecular systems. This work presents a Lagrangian formulation of our differential geometry based solvation model. The Lagrangian representation of biomolecular surfaces has a few utilities/advantages. First, it provides an essential basis for biomolecular visualization, surface electrostatic potential map and visual perception of biomolecules. Additionally, it is consistent with the conventional setting of implicit solvent theories and thus, many existing theoretical algorithms and computational software packages can be directly employed. Finally, the Lagrangian representation does not need to resort to artificially enlarged van der Waals radii as often required by the Eulerian representation in solvation analysis. The main goal of the present work is to analyze the connection, similarity and difference between the Eulerian and Lagrangian formalisms of the solvation model. Such analysis is important to the understanding of the differential geometry based solvation model. The present model extends the scaled particle theory (SPT) of nonpolar solvation model with a solvent-solute interaction potential. The nonpolar solvation model is completed with a Poisson-Boltzmann (PB) theory based polar solvation model. The differential geometry theory of surfaces is employed to provide a natural description of solvent-solute interfaces. The minimization of the total free energy functional, which encompasses the polar and nonpolar contributions, leads to coupled potential driven geometric flow and Poisson-Boltzmann equations. Due to the development of singularities and nonsmooth manifolds in the Lagrangian representation, the resulting potential-driven geometric flow equation is embedded into the Eulerian representation for the purpose of computation, thanks to the equivalence of the Laplace-Beltrami operator in the two representations. The coupled partial differential equations (PDEs) are solved with an iterative procedure to reach a steady state, which delivers desired solvent-solute interface and electrostatic potential for problems of interest. These quantities are utilized to evaluate the solvation free energies and protein-protein binding affinities. A number of computational methods and algorithms are described for the interconversion of Lagrangian and Eulerian representations, and for the solution of the coupled PDE system. The proposed approaches have been extensively validated. We also verify that the mean curvature flow indeed gives rise to the minimal molecular surface (MMS) and the proposed variational procedure indeed offers minimal total free energy. Solvation analysis and applications are considered for a set of 17 small compounds and a set of 23 proteins. The salt effect on protein-protein binding affinity is investigated with two protein complexes by using the present model. Numerical results are compared to the experimental measurements and to those obtained by using other theoretical methods in the literature. PMID:21279359

The principle of minimal episteric distortion of the water matrix and its steering role in protein folding

NASA Astrophysics Data System (ADS)

Fernández, Ariel

2013-08-01

A significant episteric ("around a solid") distortion of the hydrogen-bond structure of water is promoted by solutes with nanoscale surface detail and physico-chemical complexity, such as soluble natural proteins. These structural distortions defy analysis because the discrete nature of the solvent at the interface is not upheld by the continuous laws of electrostatics. This work derives and validates an electrostatic equation that governs the episteric distortions of the hydrogen-bond matrix. The equation correlates distortions from bulk-like structural patterns with anomalous polarization components that do not align with the electrostatic field of the solute. The result implies that the interfacial energy stored in the orthogonal polarization correlates with the distortion of the water hydrogen-bond network. The result is validated vis-à-vis experimental data on protein interfacial thermodynamics and is interpreted in terms of the interaction energy between the electrostatic field of the solute and the dipole moment induced by the anomalous polarization of interfacial water. Finally, we consider solutes capable of changing their interface through conformational transitions and introduce a principle of minimal episteric distortion (MED) of the water matrix. We assess the importance of the MED principle in the context of protein folding, concluding that the native fold may be identified topologically with the conformation that minimizes the interfacial tension or disruption of the water matrix.

In Situ Guided Wave Structural Health Monitoring System

NASA Technical Reports Server (NTRS)

Zhao, George; Tittmann, Bernhard R.

2011-01-01

Aircraft engine rotating equipment operates at high temperatures and stresses. Noninvasive inspection of microcracks in those components poses a challenge for nondestructive evaluation. A low-cost, low-profile, high-temperature ultrasonic guided wave sensor was developed that detects cracks in situ. The transducer design provides nondestructive evaluation of structures and materials. A key feature of the sensor is that it withstands high temperatures and excites strong surface wave energy to inspect surface and subsurface cracks. The sol-gel bismuth titanate-based surface acoustic wave (SAW) sensor can generate efficient SAWs for crack inspection. The sensor is very thin (submillimeter) and can generate surface waves up to 540 C. Finite element analysis of the SAW transducer design was performed to predict the sensor behavior, and experimental studies confirmed the results. The sensor can be implemented on structures of various shapes. With a spray-coating process, the sensor can be applied to the surface of large curvatures. It has minimal effect on airflow or rotating equipment imbalance, and provides good sensitivity.

Energy minimization for self-organized structure formation and actuation

NASA Astrophysics Data System (ADS)

Kofod, Guggi; Wirges, Werner; Paajanen, Mika; Bauer, Siegfried

2007-02-01

An approach for creating complex structures with embedded actuation in planar manufacturing steps is presented. Self-organization and energy minimization are central to this approach, illustrated with a model based on minimization of the hyperelastic free energy strain function of a stretched elastomer and the bending elastic energy of a plastic frame. A tulip-shaped gripper structure illustrates the technological potential of the approach. Advantages are simplicity of manufacture, complexity of final structures, and the ease with which any electroactive material can be exploited as means of actuation.

Optical Spectroscopy of New Materials

NASA Technical Reports Server (NTRS)

White, Susan M.; Arnold, James O. (Technical Monitor)

1993-01-01

Composites are currently used for a rapidly expanding number of applications including aircraft structures, rocket nozzles, thermal protection of spacecraft, high performance ablative surfaces, sports equipment including skis, tennis rackets and bicycles, lightweight automobile components, cutting tools, and optical-grade mirrors. Composites are formed from two or more insoluble materials to produce a material with superior properties to either component. Composites range from dispersion-hardened alloys to advanced fiber-reinforced composites. UV/VIS and FTIR spectroscopy currently is used to evaluate the bonding between the matrix and the fibers, monitor the curing process of a polymer, measure surface contamination, characterize the interphase material, monitor anion transport in polymer phases, characterize the void formation (voids must be minimized because, like cracks in a bulk material, they lead to failure), characterize the surface of the fiber component, and measure the overall optical properties for energy balances.

Minimal nuclear energy density functional

NASA Astrophysics Data System (ADS)

Bulgac, Aurel; Forbes, Michael McNeil; Jin, Shi; Perez, Rodrigo Navarro; Schunck, Nicolas

2018-04-01

We present a minimal nuclear energy density functional (NEDF) called "SeaLL1" that has the smallest number of possible phenomenological parameters to date. SeaLL1 is defined by seven significant phenomenological parameters, each related to a specific nuclear property. It describes the nuclear masses of even-even nuclei with a mean energy error of 0.97 MeV and a standard deviation of 1.46 MeV , two-neutron and two-proton separation energies with rms errors of 0.69 MeV and 0.59 MeV respectively, and the charge radii of 345 even-even nuclei with a mean error ɛr=0.022 fm and a standard deviation σr=0.025 fm . SeaLL1 incorporates constraints on the equation of state (EoS) of pure neutron matter from quantum Monte Carlo calculations with chiral effective field theory two-body (NN ) interactions at the next-to-next-to-next-to leading order (N3LO) level and three-body (NNN ) interactions at the next-to-next-to leading order (N2LO) level. Two of the seven parameters are related to the saturation density and the energy per particle of the homogeneous symmetric nuclear matter, one is related to the nuclear surface tension, two are related to the symmetry energy and its density dependence, one is related to the strength of the spin-orbit interaction, and one is the coupling constant of the pairing interaction. We identify additional phenomenological parameters that have little effect on ground-state properties but can be used to fine-tune features such as the Thomas-Reiche-Kuhn sum rule, the excitation energy of the giant dipole and Gamow-Teller resonances, the static dipole electric polarizability, and the neutron skin thickness.

Minimal nuclear energy density functional

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bulgac, Aurel; Forbes, Michael McNeil; Jin, Shi

Inmore » this paper, we present a minimal nuclear energy density functional (NEDF) called “SeaLL1” that has the smallest number of possible phenomenological parameters to date. SeaLL1 is defined by seven significant phenomenological parameters, each related to a specific nuclear property. It describes the nuclear masses of even-even nuclei with a mean energy error of 0.97 MeV and a standard deviation of 1.46 MeV , two-neutron and two-proton separation energies with rms errors of 0.69 MeV and 0.59 MeV respectively, and the charge radii of 345 even-even nuclei with a mean error ε r = 0.022 fm and a standard deviation σ r = 0.025 fm . SeaLL1 incorporates constraints on the equation of state (EoS) of pure neutron matter from quantum Monte Carlo calculations with chiral effective field theory two-body ( NN ) interactions at the next-to-next-to-next-to leading order (N3LO) level and three-body ( NNN ) interactions at the next-to-next-to leading order (N2LO) level. Two of the seven parameters are related to the saturation density and the energy per particle of the homogeneous symmetric nuclear matter, one is related to the nuclear surface tension, two are related to the symmetry energy and its density dependence, one is related to the strength of the spin-orbit interaction, and one is the coupling constant of the pairing interaction. Finally, we identify additional phenomenological parameters that have little effect on ground-state properties but can be used to fine-tune features such as the Thomas-Reiche-Kuhn sum rule, the excitation energy of the giant dipole and Gamow-Teller resonances, the static dipole electric polarizability, and the neutron skin thickness.« less

Minimal nuclear energy density functional

DOE PAGES

Bulgac, Aurel; Forbes, Michael McNeil; Jin, Shi; ...

2018-04-17

Inmore » this paper, we present a minimal nuclear energy density functional (NEDF) called “SeaLL1” that has the smallest number of possible phenomenological parameters to date. SeaLL1 is defined by seven significant phenomenological parameters, each related to a specific nuclear property. It describes the nuclear masses of even-even nuclei with a mean energy error of 0.97 MeV and a standard deviation of 1.46 MeV , two-neutron and two-proton separation energies with rms errors of 0.69 MeV and 0.59 MeV respectively, and the charge radii of 345 even-even nuclei with a mean error ε r = 0.022 fm and a standard deviation σ r = 0.025 fm . SeaLL1 incorporates constraints on the equation of state (EoS) of pure neutron matter from quantum Monte Carlo calculations with chiral effective field theory two-body ( NN ) interactions at the next-to-next-to-next-to leading order (N3LO) level and three-body ( NNN ) interactions at the next-to-next-to leading order (N2LO) level. Two of the seven parameters are related to the saturation density and the energy per particle of the homogeneous symmetric nuclear matter, one is related to the nuclear surface tension, two are related to the symmetry energy and its density dependence, one is related to the strength of the spin-orbit interaction, and one is the coupling constant of the pairing interaction. Finally, we identify additional phenomenological parameters that have little effect on ground-state properties but can be used to fine-tune features such as the Thomas-Reiche-Kuhn sum rule, the excitation energy of the giant dipole and Gamow-Teller resonances, the static dipole electric polarizability, and the neutron skin thickness.« less

Surface modification of SU8 photoresist for shrinkage improvement in a monolithic MEMS microstructure

NASA Astrophysics Data System (ADS)

Chung, C. K.; Hong, Y. Z.

2007-02-01

The effect of O2 plasma treatment on the surface property of exposed and unexposed SU8 photoresist has been investigated for the fabrication of a monolithic MEMS microstructure. It can solve the non-uniformity problem of second resist coating on the SU8 with high intrinsic shrinkage after exposure and post-exposure baking (PEB) in the fabrication of the stacked polymer-metal or polymer-polymer structure, which was used in the application of microfluid, bio and chemistry. The thickness difference of untreated SU8 before PEB between the exposed and unexposed SU8 was about 0.3% while that after PEB increased to about 6%. It could result in large non-uniformity of about 18 µm thickness difference for the following second resist coating on the hydrophobic surface without plasma treatment. The surface property of SU8 in terms of the contact angle and surface energy can be adjusted by O2 plasma treatment for enhancing the coating uniformity of the following resist. The measured contact angles of the exposed and unexposed SU8 decrease with O2 plasma time, corresponding to the increased surface energy determined by the Lifshitz-van der Waals/Lewis acid-base approach. It displayed that the similar hydrophilic surface property can minimize the thickness difference of second resist coating on the first shrunken SU8. A monolithic nozzle plate with a physical resolution of 600 dpi in a single column was demonstrated for an inkjet application based on the improved uniformity.

Early experience in using and 18 Me V linear accelerator for mycosis fungoides at Howard University Hospital.

PubMed

Kumar, P P; Henschke, K; Mandal, K P; Nibhanupudy, J R; Patel, I S

1977-04-01

This paper describes the problems and solutions in using 18 MeV linear accelerator, with minimum 6 MeV electron capability, for total skin irradiation for mycosis fungoides. The 6 MeV electron energy can be degraded to acceptable electron energy of 3.2 MeV by interposing a plexiglass sheet of 9.6 mm in the beam. To minimize the bremsstrahlung, the degrading plexiglass should be kept away from the machine head. A wide area with uniform dose distribution over single plane can be achieved by using dual fields but homogenous dose distribution over irregular body surface cannot be achieved mainly because of self-shielding. The nails and the ocular lens can be easily shielded from the low energy electrons with 1.5 mm lead shield.

Inhomogeneous Jacobi equation for minimal surfaces and perturbative change in holographic entanglement entropy

NASA Astrophysics Data System (ADS)

Ghosh, Avirup; Mishra, Rohit

2018-04-01

The change in holographic entanglement entropy (HEE) for small fluctuations about pure anti-de Sitter (AdS) is obtained by a perturbative expansion of the area functional in terms of the change in the bulk metric and the embedded extremal surface. However it is known that change in the embedding appears at second order or higher. It was shown that these changes in the embedding can be calculated in the 2 +1 dimensional case by solving a "generalized geodesic deviation equation." We generalize this result to arbitrary dimensions by deriving an inhomogeneous form of the Jacobi equation for minimal surfaces. The solutions of this equation map a minimal surface in a given space time to a minimal surface in a space time which is a perturbation over the initial space time. Using this we perturbatively calculate the changes in HEE up to second order for boosted black brane like perturbations over AdS4.

Efficiency of the Inertia Friction Welding Process and Its Dependence on Process Parameters

NASA Astrophysics Data System (ADS)

Senkov, O. N.; Mahaffey, D. W.; Tung, D. J.; Zhang, W.; Semiatin, S. L.

2017-07-01

It has been widely assumed, but never proven, that the efficiency of the inertia friction welding (IFW) process is independent of process parameters and is relatively high, i.e., 70 to 95 pct. In the present work, the effect of IFW parameters on process efficiency was established. For this purpose, a series of IFW trials was conducted for the solid-state joining of two dissimilar nickel-base superalloys (LSHR and Mar-M247) using various combinations of initial kinetic energy ( i.e., the total weld energy, E o), initial flywheel angular velocity ( ω o), flywheel moment of inertia ( I), and axial compression force ( P). The kinetics of the conversion of the welding energy to heating of the faying sample surfaces ( i.e., the sample energy) vs parasitic losses to the welding machine itself were determined by measuring the friction torque on the sample surfaces ( M S) and in the machine bearings ( M M). It was found that the rotating parts of the welding machine can consume a significant fraction of the total energy. Specifically, the parasitic losses ranged from 28 to 80 pct of the total weld energy. The losses increased (and the corresponding IFW process efficiency decreased) as P increased (at constant I and E o), I decreased (at constant P and E o), and E o (or ω o) increased (at constant P and I). The results of this work thus provide guidelines for selecting process parameters which minimize energy losses and increase process efficiency during IFW.

Electron tomography and 3D molecular simulations of platinum nanocrystals

NASA Astrophysics Data System (ADS)

Florea, Ileana; Demortière, Arnaud; Petit, Christophe; Bulou, Hervé; Hirlimann, Charles; Ersen, Ovidiu

2012-07-01

This work reports on the morphology of individual platinum nanocrystals with sizes of about 5 nm. By using the electron tomography technique that gives 3D spatial selectivity, access to quantitative information in the real space was obtained. The morphology of individual nanoparticles was characterized using HAADF-STEM tomography and it was shown to be close to a truncated octahedron. Using molecular dynamics simulations, this geometrical shape was found to be the one minimizing the nanocrystal energy. Starting from the tomographic reconstruction, 3D crystallographic representations of the studied Pt nanocrystals were obtained at the nanometer scale, allowing the quantification of the relative amount of the crystallographic facets present on the particle surface.This work reports on the morphology of individual platinum nanocrystals with sizes of about 5 nm. By using the electron tomography technique that gives 3D spatial selectivity, access to quantitative information in the real space was obtained. The morphology of individual nanoparticles was characterized using HAADF-STEM tomography and it was shown to be close to a truncated octahedron. Using molecular dynamics simulations, this geometrical shape was found to be the one minimizing the nanocrystal energy. Starting from the tomographic reconstruction, 3D crystallographic representations of the studied Pt nanocrystals were obtained at the nanometer scale, allowing the quantification of the relative amount of the crystallographic facets present on the particle surface. Electronic supplementary information (ESI) available. See DOI: 10.1039/c2nr30990d

Radiation and Plasma Environments for Lunar Missions

NASA Technical Reports Server (NTRS)

Minow, Joseph I.; Edwards, David L.; Altstatt, Richard L.; Diekmann, Anne M.; Blackwell, William C., Jr.; Harine, Katherine J.

2006-01-01

Space system design for lunar orbit and extended operations on the lunar surface requires analysis of potential system vulnerabilities to plasma and radiation environments to minimize anomalies and assure that environmental failures do not occur during the mission. Individual environments include the trapped particles in Earth s radiation belts, solar energetic particles and galactic cosmic rays, plasma environments encountered in transit to the moon and on the lunar surface (solar wind, terrestrial magnetosheath and magnetotail, and lunar photoelectrons), and solar ultraviolet and extreme ultraviolet photons. These are the plasma and radiation environments which contribute to a variety of effects on space systems including total ionizing dose and dose rate effects in electronics, degradation of materials in the space environment, and charging of spacecraft and lunar dust. This paper provides a survey of the relevant charged particle and photon environments of importance to lunar mission design ranging from the lowest (approx.few 10 s eV) photoelectron energies to the highest (approx.GeV) cosmic ray energies.

Free Energy Minimization Calculation of Complex Chemical Equilibria. Reduction of Silicon Dioxide with Carbon at High Temperature.

ERIC Educational Resources Information Center

Wai, C. M.; Hutchinson, S. G.

1989-01-01

Discusses the calculation of free energy in reactions between silicon dioxide and carbon. Describes several computer programs for calculating the free energy minimization and their uses in chemistry classrooms. Lists 16 references. (YP)

Planarization of Isolated Defects on ICF Target Capsule Surfaces by Pulsed Laser Ablation

DOE PAGES

Alfonso, Noel; Carlson, Lane C.; Bunn, Thomas L.

2016-08-09

Demanding surface quality requirements for inertial confinement fusion (ICF) capsules motivated the development of a pulsed laser ablation method to reduce or eliminate undesirable surface defects. The pulsed laser ablation technique takes advantage of a full surface (4π) capsule manipulation system working in combination with an optical profiling (confocal) microscope. Based on the defect topography, the material removal rate, the laser pulse energy and its beam profile, a customized laser raster pattern is derived to remove the defect. The pattern is a table of coordinates and number of pulses that dictate how the defect will be vaporized until its heightmore » is level with the capsule surface. This paper explains how the raster patterns are optimized to minimize surface roughness and how surface roughness after laser ablation is simulated. The simulated surfaces are compared with actual ablated surfaces. Large defects are reduced to a size regime where a tumble finishing process produces very high quality surfaces devoid of high mode defects. The combined polishing processes of laser ablation and tumble finishing have become routine fabrication steps for National Ignition Facility capsule production.« less

Mature red blood cells: from optical model to inverse light-scattering problem.

PubMed

Gilev, Konstantin V; Yurkin, Maxim A; Chernyshova, Ekaterina S; Strokotov, Dmitry I; Chernyshev, Andrei V; Maltsev, Valeri P

2016-04-01

We propose a method for characterization of mature red blood cells (RBCs) morphology, based on measurement of light-scattering patterns (LSPs) of individual RBCs with the scanning flow cytometer and on solution of the inverse light-scattering (ILS) problem for each LSP. We considered a RBC shape model, corresponding to the minimal bending energy of the membrane with isotropic elasticity, and constructed an analytical approximation, which allows rapid simulation of the shape, given the diameter and minimal and maximal thicknesses. The ILS problem was solved by the nearest-neighbor interpolation using a preliminary calculated database of 250,000 theoretical LSPs. For each RBC in blood sample we determined three abovementioned shape characteristics and refractive index, which also allows us to calculate volume, surface area, sphericity index, spontaneous curvature, hemoglobin concentration and content.

Mature red blood cells: from optical model to inverse light-scattering problem

PubMed Central

Gilev, Konstantin V.; Yurkin, Maxim A.; Chernyshova, Ekaterina S.; Strokotov, Dmitry I.; Chernyshev, Andrei V.; Maltsev, Valeri P.

2016-01-01

We propose a method for characterization of mature red blood cells (RBCs) morphology, based on measurement of light-scattering patterns (LSPs) of individual RBCs with the scanning flow cytometer and on solution of the inverse light-scattering (ILS) problem for each LSP. We considered a RBC shape model, corresponding to the minimal bending energy of the membrane with isotropic elasticity, and constructed an analytical approximation, which allows rapid simulation of the shape, given the diameter and minimal and maximal thicknesses. The ILS problem was solved by the nearest-neighbor interpolation using a preliminary calculated database of 250,000 theoretical LSPs. For each RBC in blood sample we determined three abovementioned shape characteristics and refractive index, which also allows us to calculate volume, surface area, sphericity index, spontaneous curvature, hemoglobin concentration and content. PMID:27446656

The Poisson-Helmholtz-Boltzmann model.

PubMed

Bohinc, K; Shrestha, A; May, S

2011-10-01

We present a mean-field model of a one-component electrolyte solution where the mobile ions interact not only via Coulomb interactions but also through a repulsive non-electrostatic Yukawa potential. Our choice of the Yukawa potential represents a simple model for solvent-mediated interactions between ions. We employ a local formulation of the mean-field free energy through the use of two auxiliary potentials, an electrostatic and a non-electrostatic potential. Functional minimization of the mean-field free energy leads to two coupled local differential equations, the Poisson-Boltzmann equation and the Helmholtz-Boltzmann equation. Their boundary conditions account for the sources of both the electrostatic and non-electrostatic interactions on the surface of all macroions that reside in the solution. We analyze a specific example, two like-charged planar surfaces with their mobile counterions forming the electrolyte solution. For this system we calculate the pressure between the two surfaces, and we analyze its dependence on the strength of the Yukawa potential and on the non-electrostatic interactions of the mobile ions with the planar macroion surfaces. In addition, we demonstrate that our mean-field model is consistent with the contact theorem, and we outline its generalization to arbitrary interaction potentials through the use of a Laplace transformation. © EDP Sciences / Società Italiana di Fisica / Springer-Verlag 2011

Sol-gel derived electrode materials for supercapacitor applications

NASA Astrophysics Data System (ADS)

Lin, Chuan

1998-12-01

Electrochemical capacitors have been receiving increasing interest in recent years for use in energy storage systems because of their high energy and power density and long cycle lifes. Possible applications of electrochemical capacitors include high power pulsed lasers, hybrid power system for electric vehicles, etc. In this dissertation, the preparation of electrode materials for use as electrochemical capacitors has been studied using the sol-gel process. The high surface area electrode materials explored in this work include a synthetic carbon xerogel for use in a double-layer capacitor, a cobalt oxide xerogel for use in a pseudocapacitor, and a carbon-ruthenium xerogel composite, which utilizes both double-layer and faradaic capacitances. The preparation conditions of these materials were investigated in detail to maximize the surface area and optimize the pore size so that more energy could be stored while minimizing mass transfer limitations. The microstructures of the materials were also correlated with their performance as electrochemical capacitors to improve their energy and power densities. Finally, an idealistic mathematical model, including both double-layer and faradaic processes, was developed and solved numerically. This model can be used to perform the parametric studies of an electrochemical capacitor so as to gain a better understanding of how the capacitor works and also how to improve cell operations and electrode materials design.

Controlling Factors of the Surface Energy and Water Balances in cities located in cold climate regions

NASA Astrophysics Data System (ADS)

Järvi, L.; Grimmond, S. B.; Christen, A.; McFadden, J. P.; Strachan, I. B.

2016-12-01

Urban effects on climate are often pronounced in winter due to large anthropogenic heat releases and differences in snow cover between urban and surrounding rural areas. In this study, we simulate energy and water balances in cities characterized by cold winter climates with snow. Eleven urban sites from Helsinki (Finland), Basel (Switzerland), Montreal (Canada) and Minneapolis (USA) are analysed. The sites were selected based on the availability of either measured turbulent fluxes (from eddy covariance) or surface runoff to be used for model evaluation. The sites vary with respect to land cover fractions, irrigation habits and population densities. For example, the plan area fraction of impervious surface varies from 5% in Minneapolis to 84% in Basel. To simulate urban energy and water balances, we use the Surface Urban Energy and Water balance Scheme (SUEWS) model, which has been designed to minimize the number of required input variables and model parameters. For each site, the model is run in an offline mode using measured hourly meteorological data with a time step of 5-min. As the modelled time periods range from one (Basel) to 7.5 years (Helsinki), a wide range of meteorological conditions occur. Our results show how both evaporation and surface runoff are highly dependent on the fraction of impervious surface cover (r > |0.8|) during snow-free periods. However, high year-to-year variability in simulated evaporation and runoff indicates that climatological factors are also important. In winter, the amount and duration of snow cover become import controlling factor in determining the two components of water balance. The shorter the snow cover period is, the larger the cumulative runoff tends to be. Thus, our results suggest that warmer winters with less snow will increase the stress on drainage systems and modify the urban ecosystem via changes in evaporation and Bowen ratio. Also, our results indicate that simply using the fraction of impervious or pervious surfaces when estimating the surface runoff at different sites is not sufficient, but rather inter-annual variability in climatology also needs to be considered.

The Role of Vegetation and Mulch in Mitigating the Impact of Raindrops on Soils in Urban Vegetated Green Infrastructure Systems

NASA Astrophysics Data System (ADS)

Alizadehtazi, B.; Montalto, F. A.; Sjoblom, K.

2014-12-01

Raindrop impulses applied to soils can break up larger soil aggregates into smaller particles, dispersing them from their original position. The displaced particles can self-stratify, with finer particles at the top forming a crust. Occurrence of this phenomenon reduces the infiltration rate and increases runoff, contributing to downstream flooding, soil erosion, and non point source pollutant loads. Unprotected soil surfaces (e.g. without vegetation canopies, mulch, or other materials), are more susceptible to crust formation due to the higher kinetic energy associated with raindrop impact. By contrast, soil that is protected by vegetation canopies and mulch layers is less susceptible to crust formation, since these surfaces intercept raindrops, dissipating some of their kinetic energy prior to their impact with the soil. Within this context, this presentation presents preliminary laboratory work conducted using a rainfall simulator to determine the ability of new urban vegetation and mulch to minimize soil crust formation. Three different scenarios are compared: a) bare soil, b) soil with mulch cover, and c) soil protected by vegetation canopies. Soil moisture, surface penetration resistance, and physical measurements of the volume of infiltrate and runoff are made on all three surface treatments after simulated rainfall events. The results are used to develop recommendations regarding surface treatment in green infrastructure (GI) system designs, namely whether heavily vegetated GI facilities require mulching to maintain infiltration capacity.

Mechanical and thermal buckling analysis of rectangular sandwich panels under different edge conditions

NASA Technical Reports Server (NTRS)

Ko, William L.

1994-01-01

The combined load (mechanical or thermal load) buckling equations were established for orthotropic rectangular sandwich panels under four different edge conditions by using the Rayleigh-Ritz method of minimizing the total potential energy of a structural system. Two-dimensional buckling interaction curves and three-dimensional buckling interaction surfaces were constructed for high-temperature honeycomb-core sandwich panels supported under four different edge conditions. The interaction surfaces provide overall comparison of the panel buckling strengths and the domains of symmetrical and antisymmetrical buckling associated with the different edge conditions. In addition, thermal buckling curves of these sandwich panels are presented. The thermal buckling conditions for the cases with and without thermal moments were found to be identical for the small deformation theory.

Amber Plug-In for Protein Shop

DOE Office of Scientific and Technical Information (OSTI.GOV)

Oliva, Ricardo

2004-05-10

The Amber Plug-in for ProteinShop has two main components: an AmberEngine library to compute the protein energy models, and a module to solve the energy minimization problem using an optimization algorithm in the OPTI-+ library. Together, these components allow the visualization of the protein folding process in ProteinShop. AmberEngine is a object-oriented library to compute molecular energies based on the Amber model. The main class is called ProteinEnergy. Its main interface methods are (1) "init" to initialize internal variables needed to compute the energy. (2) "eval" to evaluate the total energy given a vector of coordinates. Additional methods allow themore » user to evaluate the individual components of the energy model (bond, angle, dihedral, non-bonded-1-4, and non-bonded energies) and to obtain the energy of each individual atom. The Amber Engine library source code includes examples and test routines that illustrate the use of the library in stand alone programs. The energy minimization module uses the AmberEngine library and the nonlinear optimization library OPT++. OPT++ is open source software available under the GNU Lesser General Public License. The minimization module currently makes use of the LBFGS optimization algorithm in OPT++ to perform the energy minimization. Future releases may give the user a choice of other algorithms available in OPT++.« less

Solidification of high temperature molten salts for thermal energy storage systems

NASA Technical Reports Server (NTRS)

Sheffield, J. W.

1981-01-01

The solidification of phase change materials for the high temperature thermal energy storage system of an advanced solar thermal power system has been examined theoretically. In light of the particular thermophysical properties of candidate phase change high temperature salts, such as the eutectic mixture of NaF - MgF2, the heat transfer characteristics of one-dimensional inward solidification for a cylindrical geometry have been studied. The Biot number for the solidified salt is shown to be the critical design parameter for constant extraction heat flux. A fin-on-fin design concept of heat transfer surface augmentation is proposed in an effort to minimize the effects of the salt's low thermal conductivity and large volume change upon fusing.

Application of multigrid methods to the solution of liquid crystal equations on a SIMD computer

NASA Technical Reports Server (NTRS)

Farrell, Paul A.; Ruttan, Arden; Zeller, Reinhardt R.

1993-01-01

We will describe a finite difference code for computing the equilibrium configurations of the order-parameter tensor field for nematic liquid crystals in rectangular regions by minimization of the Landau-de Gennes Free Energy functional. The implementation of the free energy functional described here includes magnetic fields, quadratic gradient terms, and scalar bulk terms through the fourth order. Boundary conditions include the effects of strong surface anchoring. The target architectures for our implementation are SIMD machines, with interconnection networks which can be configured as 2 or 3 dimensional grids, such as the Wavetracer DTC. We also discuss the relative efficiency of a number of iterative methods for the solution of the linear systems arising from this discretization on such architectures.

Thermal and microstructural effects of nanosecond pulsed Nd:YAG laser irradiation on tooth root surface

NASA Astrophysics Data System (ADS)

Wilder-Smith, Petra B. B.; Arrastia-Jitosho, Anna-Marie A.; Grill, G.; Liaw, Lih-Huei L.; Berns, Michael W.

1995-05-01

Plaque, calculus and altered cementum removal by scaling and root planing is a fundamental procedure in periodontal treatment. However, the residual smear layer contains cytotoxic and inflammatory mediators which adversely affect healing. Chemical smear layer removal is also problematic. In previous investigations effective smear layer removal was achieved using long pulsed irradiation at 1.06 (mu) . However, laser irradiation was not adequate as an alternative to scaling and root planing procedures and concurrent temperature rises exceeded thermal thresholds for pulpal and periodontal safety. It was the aim of this study to determine whether nanosecond pulsed irradiation at 1.06 (mu) could be used as an alternative or an adjunct to scaling and root planing. Sixty freshly extracted teeth were divided as follows: 5 control, 5 root planed only, 25 irradiated only, 25 root planed and irradiated. Irradiation was performed at fluences of 0.5 - 2.7 J/cm2, total energy densities of 12 - 300 J/cm2, frequencies of 2 - 10 Hz using the Medlite (Continuum) laser. Irradiation-induced thermal events were recorded using a thermocouple within the root canal and a thermal camera to monitor surface temperatures. SEM demonstrated effective smear layer removal with minimal microstructural effects. Surface temperatures increased minimally (< 3 C) at all parameters, intrapulpal temperature rises remained below 4 C at 2 and 5 Hz, F < 0.5 J/cm2. Without prior scaling and root planing, laser effects did not provide an adequately clean root surface.

Trends in entropy production during ecosystem development in the Amazon Basin.

PubMed

Holdaway, Robert J; Sparrow, Ashley D; Coomes, David A

2010-05-12

Understanding successional trends in energy and matter exchange across the ecosystem-atmosphere boundary layer is an essential focus in ecological research; however, a general theory describing the observed pattern remains elusive. This paper examines whether the principle of maximum entropy production could provide the solution. A general framework is developed for calculating entropy production using data from terrestrial eddy covariance and micrometeorological studies. We apply this framework to data from eight tropical forest and pasture flux sites in the Amazon Basin and show that forest sites had consistently higher entropy production rates than pasture sites (0.461 versus 0.422 W m(-2) K(-1), respectively). It is suggested that during development, changes in canopy structure minimize surface albedo, and development of deeper root systems optimizes access to soil water and thus potential transpiration, resulting in lower surface temperatures and increased entropy production. We discuss our results in the context of a theoretical model of entropy production versus ecosystem developmental stage. We conclude that, although further work is required, entropy production could potentially provide a much-needed theoretical basis for understanding the effects of deforestation and land-use change on the land-surface energy balance.

Viscous dewetting of metastable liquid films on substrates with microgrooves.

PubMed

Kim, Taehong; Kim, Wonjung

2018-06-15

We present a combined experimental and theoretical investigation of dewetting on substrates with parallel microgrooves. A thin, static liquid film has an equilibrium thickness so as to minimize the sum of the surface free energy and the gravitational potential energy. When the thickness of a liquid film is less than the equilibrium thickness, the film seeks the equilibrium through contraction of the wetted area, which is referred to as dewetting. We experimentally observed the dewetting of thin, metastable liquid films on substrates with parallel microgrooves. The experiments revealed that the films retract in the direction along the grooves and leaves liquid residues with various morphologies. We classify the residue morphologies into three modes and elucidate the dependence of the mode selection on the groove geometry and the equilibrium contact angle of the liquid. We also experimentally examined the dynamic motion of the receding contact lines of the dewetting films, and developed a mechanical model for the receding speed. Our results provide a basis for controlling liquid films using microstructures, which is useful for lubricant-impregnated surface production, painting, spray cooling, and surface cleaning. Copyright © 2018 Elsevier Inc. All rights reserved.

Formation of natural gas hydrates in marine sediments. Gas hydrate growth and stability conditioned by host sediment properties

USGS Publications Warehouse

Clennell, M.B.; Henry, P.; Hovland, M.; Booth, J.S.; Winters, W.J.; Thomas, M.

2000-01-01

The stability conditions of submarine gas hydrates (methane clathrates) are largely dictated by pressure, temperature, gas composition, and pore water salinity. However, the physical properties and surface chemistry of the host sediments also affect the thermodynamic state, growth kinetics, spatial distributions, and growth forms of clathrates. Our model presumes that gas hydrate behaves in a way analogous to ice in the pores of a freezing soil, where capillary forces influence the energy balance. Hydrate growth is inhibited within fine-grained sediments because of the excess internal phase pressure of small crystals with high surface curvature that coexist with liquid water in small pores. Therefore, the base of gas hydrate stability in a sequence of fine sediments is predicted by our model to occur at a lower temperature, and so nearer to the seabed than would be calculated from bulk thermodynamic equilibrium. The growth forms commonly observed in hydrate samples recovered from marine sediments (nodules, sheets, and lenses in muds; cements in sand and ash layers) can be explained by a requirement to minimize the excess of mechanical and surface energy in the system.

Life cycle optimization model for integrated cogeneration and energy systems applications in buildings

NASA Astrophysics Data System (ADS)

Osman, Ayat E.

Energy use in commercial buildings constitutes a major proportion of the energy consumption and anthropogenic emissions in the USA. Cogeneration systems offer an opportunity to meet a building's electrical and thermal demands from a single energy source. To answer the question of what is the most beneficial and cost effective energy source(s) that can be used to meet the energy demands of the building, optimizations techniques have been implemented in some studies to find the optimum energy system based on reducing cost and maximizing revenues. Due to the significant environmental impacts that can result from meeting the energy demands in buildings, building design should incorporate environmental criteria in the decision making criteria. The objective of this research is to develop a framework and model to optimize a building's operation by integrating congregation systems and utility systems in order to meet the electrical, heating, and cooling demand by considering the potential life cycle environmental impact that might result from meeting those demands as well as the economical implications. Two LCA Optimization models have been developed within a framework that uses hourly building energy data, life cycle assessment (LCA), and mixed-integer linear programming (MILP). The objective functions that are used in the formulation of the problems include: (1) Minimizing life cycle primary energy consumption, (2) Minimizing global warming potential, (3) Minimizing tropospheric ozone precursor potential, (4) Minimizing acidification potential, (5) Minimizing NOx, SO 2 and CO2, and (6) Minimizing life cycle costs, considering a study period of ten years and the lifetime of equipment. The two LCA optimization models can be used for: (a) long term planning and operational analysis in buildings by analyzing the hourly energy use of a building during a day and (b) design and quick analysis of building operation based on periodic analysis of energy use of a building in a year. A Pareto-optimal frontier is also derived, which defines the minimum cost required to achieve any level of environmental emission or primary energy usage value or inversely the minimum environmental indicator and primary energy usage value that can be achieved and the cost required to achieve that value.

Effect of AEM energy applicator configuration on magnetic nanoparticle mediated hyperthermia for breast cancer.

PubMed

Sanapala, Krishna K; Hewaparakrama, Kapila; Kang, Kyung A

2011-01-01

Magnetic nanoparticle mediated low heat hyperthermia (42~45( o )C) via alternating electromagnetic (AEM) energy is a promising, cancer specific and minimally-invasive cancer therapy. Iron oxide particles frequently used for this therapy are non-toxic and already used as a contrast agent for magnetic resonance imaging. One important issue in the hyperthermia is applying an appropriate amount of energy to the tumor at various sizes and depths, with a minimal damage to normal tissue. For the therapy to be desirable, the AEM energy applicator needs to be non-invasive and user-friendly. To better understand the effect of the probe on the magnetic field distribution, computer simulation was performed for the field distribution by probes with various configurations. In a solenoid-type probe, the field is mainly inside the probe and, therefore, is difficult to use on body. A pancake-shaped probe is easy to use but the field penetration is shallow and, thus, may better serve surface tumor treatment. A sandwich probe, composed of two pancake probes, has a penetration depth deeper than a pancake probe. The results also showed that the spacing between two adjacent coils and the number of coil turns are very important for controlling the field penetration depth and strength. Experiments were also performed to study the effects of the size and concentration of iron oxide nanoparticles on heating. Among the tested particle sizes of 10~50 nm, 30 nm particles showed the best heating for the same mass.

Ultra-Deep Bone Diagnostics with Fat-Skin Overlayers Using New Pulsed Photothermal Radar

NASA Astrophysics Data System (ADS)

Sreekumar, K.; Mandelis, A.

2013-09-01

The constraints imposed by the laser safety (maximum permissible exposure) ceiling on pump laser energy and the strong attenuation of thermal-wave signals in tissues significantly limit the photothermally active depth in most biological specimens to a level which is normally insufficient for practical applications (a few mm below the skin surface). A theoretical approach for improvement of the signal-to-noise ratio (SNR), minimizing the static (dc) component of the photothermal (PT) signal and making use of the PT radiometric nonlinearity has been introduced. At low frequencies fixed-pulse-width chirps of large peak power were found to be superior to all other equal energy modalities, with an SNR improvement by up to two orders of magnitude. Compared to radar peak delay and amplitude, the long-delayed radar output amplitude is found to be more sensitive to subsurface conditions. Two-dimensional spatial plots of this parameter depicting the back-surface conditions of bones with and without fat tissue overlayers are presented. Pulsed-chirp radar thermography has been demonstrated to monitor the degree of demineralization in goat rib bone with a substantial SNR and spatial resolution that is not practicable with harmonic radars of the same energy density.

Ultrashort laser pulse processing of wave guides for medical applications

NASA Astrophysics Data System (ADS)

Ashkenasi, David; Rosenfeld, Arkadi; Spaniol, Stefan B.; Terenji, Albert

2003-06-01

The availability of ultra short (ps and sub-ps) pulsed lasers has stimulated a growing interest in exploiting the enhanced flexibility of femtosecond and/or picosecond laser technology for micro-machining. The high peak powers available at relatively low single pulse energies potentially allow for a precise localization of photon energy, either on the surface or inside (transparent) materials. Three dimensional micro structuring of bulk transparent media without any sign of mechanical cracking has been demonstrated. In this study, the potential of ultra short laser processing was used to modify the cladding-core interface in normal fused silica wave guides. The idea behind this technique is to enforce a local mismatch for total reflection at the interface at minimal mechanic stress. The laser-induced modifications were studied in dependence of pulse width, focal alignment, single pulse energy and pulse overlap. Micro traces with a thickness between 3 and 8 μm were generated with a spacing of 10 μm in the sub-surface region using sub-ps and ps laser pulses at a wavelength of 800 nm. The optical leakage enforced by a micro spiral pattern is significant and can be utilized for medical applications or potentially also for telecommunications and fiber laser technology.

Lysimetric evaluation of simplified surface energy balance approach in the Texas high plains

USGS Publications Warehouse

Gowda, P.H.; Senay, G.B.; Howell, T.A.; Marek, T.H.

2009-01-01

Numerous energy balance (EB) algorithms have been developed to make use of remote sensing data to estimate evapotranspiration (ET) regionally. However, most EB models are complex to use and efforts are being made to simplify procedures mainly through the scaling of reference ET. The Simplified Surface Energy Balance (SSEB) is one such method. This approach has never been evaluated using measured ET data. In this study, the SSEB approach was applied to 14 Landsat TM images covering a major portion of the Southern High Plains that were acquired during 2006 and 2007 cropping seasons. Performance of the SSEB was evaluated by comparing estimated ET with measured daily ET from four large monolithic lysimeters at the USDA-ARS Conservation and Production Research Laboratory, Bushland, Texas. Statistical evaluation of results indicated that the SSEB accounted for 84% of the variability in the measured ET values with a slope and intercept of 0.75 and 1.1 mm d-1, respectively. Considering the minimal amount of ancillary data required and excellent performance in predicting daily ET, the SSEB approach is a promising tool for mapping ET in the semiarid Texas High Plains and in other parts of the world with similar hydro-climatic conditions.

Lysimetric Evaluation of Simplified Surface Energy Balance Approach in the Texas High Plains

USGS Publications Warehouse

Senay, Gabriel B.; Gowda, P.H.; Howell, T.A.; Marek, T.H.

2009-01-01

Numerous energy balance (EB) algorithms have been developed to make use of remote sensing data to estimate evapotranspiration (ET) regionally. However, most EB models are complex to use and efforts are being made to simplify procedures mainly through the scaling of reference ET. The Simplified Surface Energy Balance (SSEB) is one such method. This approach has never been evaluated using measured ET data. In this study, the SSEB approach was applied to fourteen Landsat TM images covering a major portion of the Southern High Plains that were acquired during 2006 and 2007 cropping seasons. Performance of the SSEB was evaluated by comparing estimated ET with measured daily ET from four large monolithic lysimeters at the USDA-ARS Conservation and Production Research Laboratory, Bushland, Texas. Statistical evaluation of results indicated that the SSEB accounted for 84% of the variability in the measured ET values with a slope and intercept of 0.75 and 1.1 mm d-1, respectively. Considering the minimal amount of ancillary data required and excellent performance in predicting daily ET, the SSEB approach is a promising tool for mapping ET in the semiarid Texas High Plains and in other parts of the world with similar hydro-climatic conditions.

Kinematics of the Doped Quantum Vortices in Superfluid Helium Droplets

NASA Astrophysics Data System (ADS)

Bernando, Charles; Vilesov, Andrey F.

2018-05-01

Recent observation of quantum vortices in superfluid 4He droplets measuring a few hundreds of nanometers in diameter involved decoration of vortex cores by clusters containing large numbers of Xe atoms, which served as X-ray contrast agents. Here, we report on the study of the kinematics of the combined vortex-cluster system in a cylinder and in a sphere. Equilibrium states, characterized by total angular momentum, L, were found by minimizing the total energy, E, which sums from the kinetic energy of the liquid due to the vortex and due to orbiting Xe clusters, as well as solvation energy of the cluster in the droplet. Calculations show that, at small mass of the cluster, the equilibrium displacement of the system from the rotation axis is close to that for the bare vortex. However, upon decrease in L beyond certain critical value, which is larger for heavier clusters, the displacement bifurcates toward the surface region, where the motion of the system is governed by the clusters. In addition, at even smaller L, bare orbiting clusters become energetically favorable, opening the possibility for the vortex to detach from the cluster and to annihilate at the droplet's surface.

Dynamical Modeling of Surface Tension

NASA Technical Reports Server (NTRS)

Brackbill, Jeremiah U.; Kothe, Douglas B.

1996-01-01

In a recent review it is said that free-surface flows 'represent some of the difficult remaining challenges in computational fluid dynamics'. There has been progress with the development of new approaches to treating interfaces, such as the level-set method and the improvement of older methods such as the VOF method. A common theme of many of the new developments has been the regularization of discontinuities at the interface. One example of this approach is the continuum surface force (CSF) formulation for surface tension, which replaces the surface stress given by Laplace's equation by an equivalent volume force. Here, we describe how CSF formulation might be made more useful. Specifically, we consider a derivation of the CSF equations from a minimization of surface energy as outlined by Jacqmin (1996). This reformulation suggests that if one eliminates the computation of curvature in terms of a unit normal vector, parasitic currents may be eliminated. For this reformulation to work, it is necessary that transition region thickness be controlled. Various means for this, in addition to the one discussed by Jacqmin (1996), are discussed.

Recent applications of liquid metals featuring nanoscale surface oxides

NASA Astrophysics Data System (ADS)

Neumann, Taylor V.; Dickey, Michael D.

2016-05-01

This proceeding describes recent efforts from our group to control the shape and actuation of liquid metal. The liquid metal is an alloy of gallium and indium which is non-toxic, has negligible vapor pressure, and develops a thin, passivating surface oxide layer. The surface oxide allows the liquid metal to be patterned and shaped into structures that do not minimize interfacial energy. The surface oxide can be selectively removed by changes in pH or by applying a voltage. The surface oxide allows the liquid metal to be 3D printed to form free-standing structures. It also allows for the liquid metal to be injected into microfluidic channels and to maintain its shape within the channels. The selective removal of the oxide results in drastic changes in surface tension that can be used to control the flow behavior of the liquid metal. The metal can also wet thin, solid films of metal that accelerates droplets of the liquid along the metal traces .Here we discuss the properties and applications of liquid metal to make soft, reconfigurable electronics.

Transonic Wind Tunnel Modernization for Experimental Investigation of Dynamic Stall in a Wide Range of Mach Numbers by Plasma Actuators with Combined Energy/Momentum Action

DTIC Science & Technology

2015-01-02

The wind tunnel is fitted with large windows for extended optical access to permit various non intrusive and minimally intrusive diagnostic ...as well as new dielectric and semiconducting surface structures The tunnel test section is built with dielectric walls to avoid electromagnetic ...14 – DAQ transducer cable. 15 – Pitot tube and hot wire sensors free-stream velocity data. Figure 3. New test section. 250×360×600 mm3. 1-inch

Stereo, Shading, and Surfaces: Curvature Constraints Couple Neural Computations

DTIC Science & Technology

2014-04-23

Bullier, and J. S. Lund, ‘‘Circuits for local and global signal integration in primary visual cortex,’’ J. Neurosci ., vol. 22, no. 19, pp. 8633–8646...cortex,’’ J. Neurosci ., vol. 17, no. 6, pp. 2112–2127, Mar. 15, 1997. [16] Y. Boykov, O. Veksler, and R. Zabih, ‘‘Fast approximate energy minimization...plasticity: A Hebbian learning rule,’’ Annu. Rev. Neurosci ., vol. 31, pp. 25–46, 2008. [19] V. A. Casagrande and J. H. Kaas, ‘‘The afferent, intrinsic

The Lagrangian Multiplier Method of Finding Upper and Lower Limits to Critical Stresses of Clamped Plates

DTIC Science & Technology

1946-01-01

geometrica ~ boundary condi- tions of the problem. (2) The energy of the load-plate system is computed for this deflection surface and is then minimized...and interpolating to find the k that makes the seriw vanish. The correct value of m is that which gives the lowest value of k. For two half waves (m=2...the square plate, the present rekdively simple upper- and lower-limit calcula- tions show that his est,imatd limit of error is correct for this case

Martian impact craters - Correlations of ejecta and interior morphologies with diameter, latitude, and terrain

NASA Technical Reports Server (NTRS)

Barlow, Nadine G.; Bradley, Tracy L.

1990-01-01

An effort is made to establish the ability of a correlation between crater morphology and latitude, diameter, and terrain, to discriminate among the effects of impact energy, atmosphere, and subsurface volatiles in 3819 larger-than-8 km diameter craters distributed over the Martian surface. It is noted that changes in ejecta and interior morphology correlate with increases in crater diameter, and that while many of the interior structures exhibit distributions interpretable as terrain-dependent, central peak and peak ring interior morphologies exhibit minimal relationships with planetary properties.

Structural and electronic properties of low-index stoichiometric Cu2ZnSnS4 surfaces

NASA Astrophysics Data System (ADS)

Jia, Zhan-Ju; Wang, Yu-An; Zhao, Zong-Yan; Liu, Qing-Ju

2018-05-01

Over the past few years, quaternary Cu2ZnSnS4 (CZTS) has attracted a great deal of attention as the most promising photovoltaic absorber layer, due to its abundance and non-toxic properties. However, the significant surface structures and properties for photo-catalytic absorption layers have not yet been studied in detail for CZTS. Hence, the surface structure and electronic properties of low-index stoichiometric CZTS surfaces are calculated based on density functional theory. The relaxation is much large for the (001), (100), (101) and (112) surfaces. Moreover, more surface states appear at the bottom of conduction band and the top of valence band. The conduction band is mainly composed of S-3p and Sn-5p orbits. The valence band top is mainly composed of S-3p and Cu-3d orbits. The band gap values of five surfaces do not vary greatly. The dangling bond density for the (112) surfaces is minimal, resulting in minimum surface energy. Finally, the equilibrium morphology of CZTS is constructed by the Wulff rule. It is found that the {101} surface is the dominant surface (72.6%). These results will help us to better understand the surface properties of absorption layer that is related to CZTS surface and provide theoretical support for future experimental studies.

Conversion of laser energy to gas kinetic energy

NASA Technical Reports Server (NTRS)

Caledonia, G. E.

1976-01-01

Techniques for the gas phase absorption of laser radiation for ultimate conversion to gas kinetic energy are discussed. Particular emphasis is placed on absorption by the vibration rotation bands of diatomic molecules at high pressures. This high pressure absorption appears to offer efficient conversion of laser energy to gas translational energy. Bleaching and chemical effects are minimized and the variation of the total absorption coefficient with temperature is minimal.

Equilibrium nuclear ensembles taking into account vaporization of hot nuclei in dense stellar matter

NASA Astrophysics Data System (ADS)

Furusawa, Shun; Mishustin, Igor

2018-02-01

We investigate the high-temperature effect on the nuclear matter that consists of mixture of nucleons and all nuclei in the dense and hot stellar environment. The individual nuclei are described within the compressible-liquid-drop model that is based on Skyrme interactions for bulk energies and that takes into account modifications of the surface and Coulomb energies at finite temperatures and densities. The free-energy density is minimized with respect to the individual equilibrium densities of all heavy nuclei and the nuclear composition. We find that their optimized equilibrium densities become smaller and smaller at high temperatures because of the increase in thermal contributions to bulk free energies and the reduction of surface energies. The neutron-rich nuclei become unstable and disappear one after another at given temperatures. The calculations are performed for two sets of model parameters leading to different values of the slope parameter in the nuclear-symmetry energy. It is found that the larger slope parameter reduces the equilibrium densities and the melting temperatures. We also compare the proposed model with some other approaches and find that the mass fractions of heavy nuclei in the previous calculations that omit vaporization are underestimated at T ≲10 MeV and overestimated at T ≳10 MeV. The further sophistication of calculations of nuclear vaporization and of light clusters would be required to construct the equation of state for explosive astrophysical phenomena.

Numerical determination of the interfacial energy and nucleation barrier of curved solid-liquid interfaces in binary systems

NASA Astrophysics Data System (ADS)

Kundin, Julia; Choudhary, Muhammad Ajmal

2016-07-01

The phase-field crystal (PFC) technique is a widely used approach for modeling crystal growth phenomena with atomistic resolution on mesoscopic time scales. We use a two-dimensional PFC model for a binary system based on the work of Elder et al. [Phys. Rev. B 75, 064107 (2007), 10.1103/PhysRevB.75.064107] to study the effect of the curved, diffuse solid-liquid interface on the interfacial energy as well as the nucleation barrier. The calculation of the interfacial energy and the nucleation barrier certainly depends on the proper definition of the solid-liquid dividing surface and the corresponding nucleus size. We define the position of the sharp interface at which the interfacial energy is to be evaluated by using the concept of equimolar dividing surface (re) and the minimization of the interfacial energy (rs). The comparison of the results based on both radii shows that the difference re-rs is always positive and has a limit for large cluster sizes which is comparable to the Tolman length. Furthermore, we found the real nucleation barrier for small cluster sizes, which is defined as a function of the radius rs, and compared it with the classical nucleation theory. The simulation results also show that the extracted interfacial energy as function of both radii is independent of system size, and this dependence can be reasonably described by the nonclassical Tolman formula with a positive Tolman length.

Challenges and solutions for realistic room simulation

NASA Astrophysics Data System (ADS)

Begault, Durand R.

2002-05-01

Virtual room acoustic simulation (auralization) techniques have traditionally focused on answering questions related to speech intelligibility or musical quality, typically in large volumetric spaces. More recently, auralization techniques have been found to be important for the externalization of headphone-reproduced virtual acoustic images. Although externalization can be accomplished using a minimal simulation, data indicate that realistic auralizations need to be responsive to head motion cues for accurate localization. Computational demands increase when providing for the simulation of coupled spaces, small rooms lacking meaningful reverberant decays, or reflective surfaces in outdoor environments. Auditory threshold data for both early reflections and late reverberant energy levels indicate that much of the information captured in acoustical measurements is inaudible, minimizing the intensive computational requirements of real-time auralization systems. Results are presented for early reflection thresholds as a function of azimuth angle, arrival time, and sound-source type, and reverberation thresholds as a function of reverberation time and level within 250-Hz-2-kHz octave bands. Good agreement is found between data obtained in virtual room simulations and those obtained in real rooms, allowing a strategy for minimizing computational requirements of real-time auralization systems.

The use of least squares methods in functional optimization of energy use prediction models

NASA Astrophysics Data System (ADS)

Bourisli, Raed I.; Al-Shammeri, Basma S.; AlAnzi, Adnan A.

2012-06-01

The least squares method (LSM) is used to optimize the coefficients of a closed-form correlation that predicts the annual energy use of buildings based on key envelope design and thermal parameters. Specifically, annual energy use is related to a number parameters like the overall heat transfer coefficients of the wall, roof and glazing, glazing percentage, and building surface area. The building used as a case study is a previously energy-audited mosque in a suburb of Kuwait City, Kuwait. Energy audit results are used to fine-tune the base case mosque model in the VisualDOE{trade mark, serif} software. Subsequently, 1625 different cases of mosques with varying parameters were developed and simulated in order to provide the training data sets for the LSM optimizer. Coefficients of the proposed correlation are then optimized using multivariate least squares analysis. The objective is to minimize the difference between the correlation-predicted results and the VisualDOE-simulation results. It was found that the resulting correlation is able to come up with coefficients for the proposed correlation that reduce the difference between the simulated and predicted results to about 0.81%. In terms of the effects of the various parameters, the newly-defined weighted surface area parameter was found to have the greatest effect on the normalized annual energy use. Insulating the roofs and walls also had a major effect on the building energy use. The proposed correlation and methodology can be used during preliminary design stages to inexpensively assess the impacts of various design variables on the expected energy use. On the other hand, the method can also be used by municipality officials and planners as a tool for recommending energy conservation measures and fine-tuning energy codes.

Detailed analysis of grid-based molecular docking: A case study of CDOCKER-A CHARMm-based MD docking algorithm.

PubMed

Wu, Guosheng; Robertson, Daniel H; Brooks, Charles L; Vieth, Michal

2003-10-01

The influence of various factors on the accuracy of protein-ligand docking is examined. The factors investigated include the role of a grid representation of protein-ligand interactions, the initial ligand conformation and orientation, the sampling rate of the energy hyper-surface, and the final minimization. A representative docking method is used to study these factors, namely, CDOCKER, a molecular dynamics (MD) simulated-annealing-based algorithm. A major emphasis in these studies is to compare the relative performance and accuracy of various grid-based approximations to explicit all-atom force field calculations. In these docking studies, the protein is kept rigid while the ligands are treated as fully flexible and a final minimization step is used to refine the docked poses. A docking success rate of 74% is observed when an explicit all-atom representation of the protein (full force field) is used, while a lower accuracy of 66-76% is observed for grid-based methods. All docking experiments considered a 41-member protein-ligand validation set. A significant improvement in accuracy (76 vs. 66%) for the grid-based docking is achieved if the explicit all-atom force field is used in a final minimization step to refine the docking poses. Statistical analysis shows that even lower-accuracy grid-based energy representations can be effectively used when followed with full force field minimization. The results of these grid-based protocols are statistically indistinguishable from the detailed atomic dockings and provide up to a sixfold reduction in computation time. For the test case examined here, improving the docking accuracy did not necessarily enhance the ability to estimate binding affinities using the docked structures. Copyright 2003 Wiley Periodicals, Inc.

HEART Aerothermodynamic Analysis

NASA Technical Reports Server (NTRS)

Mazaheri, Alireza

2012-01-01

This paper presents an assessment of the aerothermodynamic environment around an 8.3 meter High Energy Atmospheric Reentry Test (HEART) vehicle. This study generated twelve nose shape configurations and compared their responses at the peak heating trajectory point against the baseline nose shape. The heat flux sensitivity to the angle of attack variations are also discussed. The possibility of a two-piece Thermal Protection System (TPS) design at the nose is also considered, as are the surface catalytic affects of the aeroheating environment of such configuration. Based on these analyses, an optimum nose shape is proposed to minimize the surface heating. A recommendation is also made for a two-piece TPS design, for which the surface catalytic uncertainty associated with the jump in heating at the nose-IAD juncture is reduced by a minimum of 93%. In this paper, the aeroshell is assumed to be rigid and the inflatable fluid interaction effect is left for future investigations.

3D lithography by rapid curing of the liquid instabilities at nanoscale

PubMed Central

Coppola, Sara; Vespini, Veronica; Merola, Francesco; Finizio, Andrea; Ferraro, Pietro

2011-01-01

In liquids realm, surface tension and capillarity are the key forces driving the formation of the shapes pervading the nature. The steady dew drops appearing on plant leaves and spider webs result from the minimization of the overall surface energy [Zheng Y, et al. (2010) Nature 463:640–643]. Thanks to the surface tension, the interfaces of such spontaneous structures exhibit extremely good spherical shape and consequently worthy optical quality. Also nanofluidic instabilities generate a variety of fascinating liquid silhouettes, but they are however intrinsically short-lived. Here we show that such unsteady liquid structures, shaped in polymeric liquids by an electrohydrodynamic pressure, can be rapidly cured by appropriate thermal treatments. The fabrication of many solid microstructures exploitable in photonics is demonstrated, thus leading to a new concept in 3D lithography. The applicability of specific structures as optical tweezers and as novel remotely excitable quantum dots–embedded microresonators is presented. PMID:21896720

A Thermodynamic Description of the Adsorption of Simple Water-Soluble Peptoids to Silica.

PubMed

Calkins, Anna L; Yin, Jennifer; Rangel, Jacenda L; Landry, Madeleine R; Fuller, Amelia A; Stokes, Grace Y

2016-11-08

The first report of a water-soluble peptoid adsorbed to silica monitored by second harmonic generation (SHG) at the liquid/solid interface is presented here. The molecular insights gained from these studies will inform the design and preparation of novel peptoid coatings. Simple 6- and 15-residue peptoids were dissolved in phosphate buffered saline and adsorbed to bare silica surfaces. Equilibrium binding constants and relative surface concentrations of adsorbed peptoids were determined from fits to the Langmuir model. Complementary fluorescence spectroscopy studies were used to quantify the maximum surface excess. Binding constants, determined here by SHG, were comparable to those previously reported for cationic proteins and small molecules. Enthalpies and free energies of adsorption were determined to elucidate thermodynamic driving forces. Circular dichroism spectra confirm that minimal conformational changes occur when peptoids are adsorbed to silica while pH studies indicate that electrostatic interactions impact adsorption.

Radar signal return from near-shore surface and shallow subsurface features, Darien Province, Panama

NASA Technical Reports Server (NTRS)

Hanson, B. C.; Dellwig, L. F.

1973-01-01

The AN/APQ-97 radar imagery over eastern Panama is analyzed. The imagery was directed toward extraction of geologic and engineering data and the establishment of operational parameters. Subsequent investigations emphasized landform identification and vegetation distribution. The parameters affecting the observed return signal strength from such features are considered. Near-shore ocean phenomena were analyzed. Tidal zone features such as mud flats and reefs were identified in the near range, but were not detectable in the far range. Surface roughness dictated the nature of reflected energy (specular or diffuse). In surf zones, changes in wave train orientation relative to look direction, the slope of the surface, and the physical character of the wave must be considered. It is concluded that the establishment of the areal extent of the tidal flats, distributary channels, and reefs is practical only in the near to intermediate range under minimal low tide conditions.

Multi-objective optimization on laser solder jet bonding process in head gimbal assembly using the response surface methodology

NASA Astrophysics Data System (ADS)

Deeying, J.; Asawarungsaengkul, K.; Chutima, P.

2018-01-01

This paper aims to investigate the effect of laser solder jet bonding parameters to the solder joints in Head Gimbal Assembly. Laser solder jet bonding utilizes the fiber laser to melt solder ball in capillary. The molten solder is transferred to two bonding pads by nitrogen gas. The response surface methodology have been used to investigate the effects of laser energy, wait time, nitrogen gas pressure, and focal position on the shear strength of solder joints and the change of pitch static attitude (PSA). The response surface methodology is employed to establish the reliable mathematical relationships between the laser soldering parameters and desired responses. Then, multi-objective optimization is conducted to determine the optimal process parameters that can enhance the joint shear strength and minimize the change of PSA. The validation test confirms that the predicted value has good agreement with the actual value.

Particle systems for adaptive, isotropic meshing of CAD models

PubMed Central

Levine, Joshua A.; Whitaker, Ross T.

2012-01-01

We present a particle-based approach for generating adaptive triangular surface and tetrahedral volume meshes from computer-aided design models. Input shapes are treated as a collection of smooth, parametric surface patches that can meet non-smoothly on boundaries. Our approach uses a hierarchical sampling scheme that places particles on features in order of increasing dimensionality. These particles reach a good distribution by minimizing an energy computed in 3D world space, with movements occurring in the parametric space of each surface patch. Rather than using a pre-computed measure of feature size, our system automatically adapts to both curvature as well as a notion of topological separation. It also enforces a measure of smoothness on these constraints to construct a sizing field that acts as a proxy to piecewise-smooth feature size. We evaluate our technique with comparisons against other popular triangular meshing techniques for this domain. PMID:23162181

Individually Identifiable Surface Acoustic Wave Sensors, Tags and Systems

NASA Technical Reports Server (NTRS)

Hines, Jacqueline H. (Inventor); Solie, Leland P. (Inventor); Tucker, Dana Y. G. (Inventor); Hines, Andrew T. (Inventor)

2017-01-01

A surface-launched acoustic wave sensor tag system for remotely sensing and/or providing identification information using sets of surface acoustic wave (SAW) sensor tag devices is characterized by acoustic wave device embodiments that include coding and other diversity techniques to produce groups of sensors that interact minimally, reducing or alleviating code collision problems typical of prior art coded SAW sensors and tags, and specific device embodiments of said coded SAW sensor tags and systems. These sensor/tag devices operate in a system which consists of one or more uniquely identifiable sensor/tag devices and a wireless interrogator. The sensor device incorporates an antenna for receiving incident RF energy and re-radiating the tag identification information and the sensor measured parameter(s). Since there is no power source in or connected to the sensor, it is a passive sensor. The device is wirelessly interrogated by the interrogator.

Free energy analysis of cell spreading.

PubMed

McEvoy, Eóin; Deshpande, Vikram S; McGarry, Patrick

2017-10-01

In this study we present a steady-state adaptation of the thermodynamically motivated stress fiber (SF) model of Vigliotti et al. (2015). We implement this steady-state formulation in a non-local finite element setting where we also consider global conservation of the total number of cytoskeletal proteins within the cell, global conservation of the number of binding integrins on the cell membrane, and adhesion limiting ligand density on the substrate surface. We present a number of simulations of cell spreading in which we consider a limited subset of the possible deformed spread-states assumed by the cell in order to examine the hypothesis that free energy minimization drives the process of cell spreading. Simulations suggest that cell spreading can be viewed as a competition between (i) decreasing cytoskeletal free energy due to strain induced assembly of cytoskeletal proteins into contractile SFs, and (ii) increasing elastic free energy due to stretching of the mechanically passive components of the cell. The computed minimum free energy spread area is shown to be lower for a cell on a compliant substrate than on a rigid substrate. Furthermore, a low substrate ligand density is found to limit cell spreading. The predicted dependence of cell spread area on substrate stiffness and ligand density is in agreement with the experiments of Engler et al. (2003). We also simulate the experiments of Théry et al. (2006), whereby initially circular cells deform and adhere to "V-shaped" and "Y-shaped" ligand patches. Analysis of a number of different spread states reveals that deformed configurations with the lowest free energy exhibit a SF distribution that corresponds to experimental observations, i.e. a high concentration of highly aligned SFs occurs along free edges, with lower SF concentrations in the interior of the cell. In summary, the results of this study suggest that cell spreading is driven by free energy minimization based on a competition between decreasing cytoskeletal free energy and increasing passive elastic free energy. Copyright © 2017 Elsevier Ltd. All rights reserved.

FEM analysis of bonding process used for minimization of deformation of optical surface under Metis coronagraph mirrors manufacturing

NASA Astrophysics Data System (ADS)

Procháska, F.; Vít, T.; Matoušek, O.; Melich, R.

2016-11-01

High demands on the final surfaces micro-roughness as well as great shape accuracy have to be achieved under the manufacturing process of the precise mirrors for Metis orbital coronagraph. It is challenging engineering task with respect to lightweight design of the mirrors and resulting objectionable optical surface shape stability. Manufacturing of such optical elements is usually affected by number of various effects. Most of them are caused by instability of temperature field. It is necessary to explore, comprehend and consequently minimize all thermo - mechanical processes which take place during mirror cementing, grinding and polishing processes to minimize the optical surface deformation. Application of FEM simulation was proved as a useful tool to help to solve this task. FEM simulations were used to develop and virtually compare different mirror holders to minimize the residual stress generated by temperature changes and to suppress the shape deformation of the optical surface below the critical limit of about 100 nm.

Reproducing the Ensemble Average Polar Solvation Energy of a Protein from a Single Structure: Gaussian-Based Smooth Dielectric Function for Macromolecular Modeling.

PubMed

Chakravorty, Arghya; Jia, Zhe; Li, Lin; Zhao, Shan; Alexov, Emil

2018-02-13

Typically, the ensemble average polar component of solvation energy (ΔG polar solv ) of a macromolecule is computed using molecular dynamics (MD) or Monte Carlo (MC) simulations to generate conformational ensemble and then single/rigid conformation solvation energy calculation is performed on each snapshot. The primary objective of this work is to demonstrate that Poisson-Boltzmann (PB)-based approach using a Gaussian-based smooth dielectric function for macromolecular modeling previously developed by us (Li et al. J. Chem. Theory Comput. 2013, 9 (4), 2126-2136) can reproduce that ensemble average (ΔG polar solv ) of a protein from a single structure. We show that the Gaussian-based dielectric model reproduces the ensemble average ΔG polar solv (⟨ΔG polar solv ⟩) from an energy-minimized structure of a protein regardless of the minimization environment (structure minimized in vacuo, implicit or explicit waters, or crystal structure); the best case, however, is when it is paired with an in vacuo-minimized structure. In other minimization environments (implicit or explicit waters or crystal structure), the traditional two-dielectric model can still be selected with which the model produces correct solvation energies. Our observations from this work reflect how the ability to appropriately mimic the motion of residues, especially the salt bridge residues, influences a dielectric model's ability to reproduce the ensemble average value of polar solvation free energy from a single in vacuo-minimized structure.

Minimizing radiation damage in nonlinear optical crystals

DOEpatents

Cooke, D.W.; Bennett, B.L.; Cockroft, N.J.

1998-09-08

Methods are disclosed for minimizing laser induced damage to nonlinear crystals, such as KTP crystals, involving various means for electrically grounding the crystals in order to diffuse electrical discharges within the crystals caused by the incident laser beam. In certain embodiments, electrically conductive material is deposited onto or into surfaces of the nonlinear crystals and the electrically conductive surfaces are connected to an electrical ground. To minimize electrical discharges on crystal surfaces that are not covered by the grounded electrically conductive material, a vacuum may be created around the nonlinear crystal. 5 figs.

Elastomeric member for energy storage device

DOEpatents

Hoppie, Lyle O.; Chute, Richard

1985-01-01

An energy storage device (10) is disclosed consisting of a stretched elongated elastomeric member (16), disposed within a tubular housing (14), which elastomeric member (16) is adapted to be torsionally stressed to store energy. The elastomeric member (16) is configured in the relaxed state with a uniform diameter body section, transition end sections, and is attached to rigid end piece assemblies (22, 24) of a lesser diameter. The profile and deflection characteristic of the transition sections (76, 78) are such that upon stretching of the member, a substantially uniform diameter assembly results to minimize the required volume of the surrounding housing (14). During manufacture, woven wire mesh sleeves (26, 28) are forced against a forming surface and bonded to the associated transition section (76, 78) to provide the correct profile and helix angle. Each sleeve (26, 28) contracts with the contraction of the associated transition section to maintain the bond therebetween.

Isomers and energy landscapes of micro-hydrated sulfite and chlorate clusters

NASA Astrophysics Data System (ADS)

Hey, John C.; Doyle, Emily J.; Chen, Yuting; Johnston, Roy L.

2018-03-01

We present putative global minima for the micro-hydrated sulfite SO32-(H2O)N and chlorate ClO32(H2O)N systems in the range 3≤N≤15 found using basin-hopping global structure optimization with an empirical potential. We present a structural analysis of the hydration of a large number of minimized structures for hydrated sulfite and chlorate clusters in the range 3≤N≤50. We show that sulfite is a significantly stronger net acceptor of hydrogen bonding within water clusters than chlorate, completely suppressing the appearance of hydroxyl groups pointing out from the cluster surface (dangling OH bonds), in low-energy clusters. We also present a qualitative analysis of a highly explored energy landscape in the region of the global minimum of the eight water hydrated sulfite and chlorate systems. This article is part of the theme issue `Modern theoretical chemistry'.

Isomers and energy landscapes of micro-hydrated sulfite and chlorate clusters.

PubMed

Hey, John C; Doyle, Emily J; Chen, Yuting; Johnston, Roy L

2018-03-13

We present putative global minima for the micro-hydrated sulfite SO 3 2- (H 2 O) N and chlorate ClO 3 - (H 2 O) N systems in the range 3≤ N ≤15 found using basin-hopping global structure optimization with an empirical potential. We present a structural analysis of the hydration of a large number of minimized structures for hydrated sulfite and chlorate clusters in the range 3≤ N ≤50. We show that sulfite is a significantly stronger net acceptor of hydrogen bonding within water clusters than chlorate, completely suppressing the appearance of hydroxyl groups pointing out from the cluster surface (dangling OH bonds), in low-energy clusters. We also present a qualitative analysis of a highly explored energy landscape in the region of the global minimum of the eight water hydrated sulfite and chlorate systems.This article is part of the theme issue 'Modern theoretical chemistry'. © 2018 The Authors.

Sign Switch of Gaussian Bending Modulus for Microemulsions: A Self-Consistent Field Analysis Exploring Scale Invariant Curvature Energies

NASA Astrophysics Data System (ADS)

Varadharajan, Ramanathan; Leermakers, Frans A. M.

2018-01-01

Bending rigidities of tensionless balanced liquid-liquid interfaces as occurring in microemulsions are predicted using self-consistent field theory for molecularly inhomogeneous systems. Considering geometries with scale invariant curvature energies gives unambiguous bending rigidities for systems with fixed chemical potentials: the minimal surface I m 3 m cubic phase is used to find the Gaussian bending rigidity κ ¯, and a torus with Willmore energy W =2 π2 allows for direct evaluation of the mean bending modulus κ . Consistent with this, the spherical droplet gives access to 2 κ +κ ¯. We observe that κ ¯ tends to be negative for strong segregation and positive for weak segregation, a finding which is instrumental for understanding phase transitions from a lamellar to a spongelike microemulsion. Invariably, κ remains positive and increases with increasing strength of segregation.

From metadynamics to dynamics.

PubMed

Tiwary, Pratyush; Parrinello, Michele

2013-12-06

Metadynamics is a commonly used and successful enhanced sampling method. By the introduction of a history dependent bias which depends on a restricted number of collective variables it can explore complex free energy surfaces characterized by several metastable states separated by large free energy barriers. Here we extend its scope by introducing a simple yet powerful method for calculating the rates of transition between different metastable states. The method does not rely on a previous knowledge of the transition states or reaction coordinates, as long as collective variables are known that can distinguish between the various stable minima in free energy space. We demonstrate that our method recovers the correct escape rates out of these stable states and also preserves the correct sequence of state-to-state transitions, with minimal extra computational effort needed over ordinary metadynamics. We apply the formalism to three different problems and in each case find excellent agreement with the results of long unbiased molecular dynamics runs.

From Metadynamics to Dynamics

NASA Astrophysics Data System (ADS)

Tiwary, Pratyush; Parrinello, Michele

2013-12-01

Metadynamics is a commonly used and successful enhanced sampling method. By the introduction of a history dependent bias which depends on a restricted number of collective variables it can explore complex free energy surfaces characterized by several metastable states separated by large free energy barriers. Here we extend its scope by introducing a simple yet powerful method for calculating the rates of transition between different metastable states. The method does not rely on a previous knowledge of the transition states or reaction coordinates, as long as collective variables are known that can distinguish between the various stable minima in free energy space. We demonstrate that our method recovers the correct escape rates out of these stable states and also preserves the correct sequence of state-to-state transitions, with minimal extra computational effort needed over ordinary metadynamics. We apply the formalism to three different problems and in each case find excellent agreement with the results of long unbiased molecular dynamics runs.

Atomistic calculations of interface elastic properties in noncoherent metallic bilayers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mi Changwen; Jun, Sukky; Kouris, Demitris A.

2008-02-15

The paper describes theoretical and computational studies associated with the interface elastic properties of noncoherent metallic bicrystals. Analytical forms of interface energy, interface stresses, and interface elastic constants are derived in terms of interatomic potential functions. Embedded-atom method potentials are then incorporated into the model to compute these excess thermodynamics variables, using energy minimization in a parallel computing environment. The proposed model is validated by calculating surface thermodynamic variables and comparing them with preexisting data. Next, the interface elastic properties of several fcc-fcc bicrystals are computed. The excess energies and stresses of interfaces are smaller than those on free surfacesmore » of the same crystal orientations. In addition, no negative values of interface stresses are observed. Current results can be applied to various heterogeneous materials where interfaces assume a prominent role in the systems' mechanical behavior.« less

Transient behavior of granular materials with symmetric conditions for tumbler shapes and fill fractions

NASA Astrophysics Data System (ADS)

Pohlman, Nicholas; Si, Yun

2014-11-01

The typical granular motion in circular tumblers is considered steady-state since there are no features to disrupt the top surface layer dimension. In polygon tumblers, however, the flowing layer is perpetually changing length, which creates unsteady conditions with corresponding change in the flow behavior. Prior work showed the minimization of free surface energy is independent of tumbler dimension, particle size, and rotation rate. This subsequent research reports on experiments where dimensional symmetry of the free surface in triangular and square tumblers with varying fill fractions do not necessarily produce the symmetric flow behaviors. Results of the quasi-2D tumbler experiment show that other dimensions aligned with gravity and the instantaneous free surface influence the phase when extrema for angle of repose and other flow features occur. The conclusion is that 50% fill fraction may produce geometric symmetry of dimensions, but the symmetry point of flow likely occurs at a lower fill fraction.

A review on wetting and water condensation - Perspectives for CO2 condensation.

PubMed

Snustad, Ingrid; Røe, Ingeborg T; Brunsvold, Amy; Ervik, Åsmund; He, Jianying; Zhang, Zhiliang

2018-06-01

Liquefaction of vapor is a necessary, but energy intensive step in several important process industries. This review identifies possible materials and surface structures for promoting dropwise condensation, known to increase efficiency of condensation heat transfer. Research on superhydrophobic and superomniphobic surfaces promoting dropwise condensation constitutes the basis of the review. In extension of this, knowledge is extrapolated to condensation of CO 2 . Global emissions of CO 2 need to be minimized in order to reduce global warming, and liquefaction of CO 2 is a necessary step in some carbon capture, transport and storage (CCS) technologies. The review is divided into three main parts: 1) An overview of recent research on superhydrophobicity and promotion of dropwise condensation of water, 2) An overview of recent research on superomniphobicity and dropwise condensation of low surface tension substances, and 3) Suggested materials and surface structures for dropwise CO 2 condensation based on the two first parts. Copyright © 2018 Elsevier B.V. All rights reserved.

Radial Symmetry of p-Harmonic Minimizers

NASA Astrophysics Data System (ADS)

Koski, Aleksis; Onninen, Jani

2018-03-01

"It is still not known if the radial cavitating minimizers obtained by uc(Ball) (Philos Trans R Soc Lond A 306:557-611, 1982) (and subsequently by many others) are global minimizers of any physically reasonable nonlinearly elastic energy". This quotation is from uc(Sivaloganathan) and uc(Spector) (Ann Inst Henri Poincaré Anal Non Linéaire 25(1):201-213, 2008) and seems to be still accurate. The model case of the p-harmonic energy is considered here. We prove that the planar radial minimizers are indeed the global minimizers provided we prescribe the admissible deformations on the boundary. In the traction free setting, however, even the identity map need not be a global minimizer.

Effects of amorphous calcium phosphate stabilized by casein phosphopeptides on enamel de- and remineralization in primary teeth: an in vitro study.

PubMed

Bar-Hillel, Rita; Feuerstein, Osnat; Tickotsky, Nili; Shapira, Joseph; Moskovitz, Moti

2012-01-01

Amorphous calcium phosphate, stabilized by casein phosphopeptides, has been found to enhance remineralization of subsurface lesions in permanent teeth. The purpose of the present in vitro study was to evaluate the potential of GC Tooth Mousse to enhance remineralization of initial demineralized enamel sites in primary teeth. Forty-four demineralization sites were created in 22 extracted primary teeth. Samples were randomly assigned to 6 treatment groups (GC Tooth Mousse covering, GC Tooth Mousse covering and demineralization, and control groups). The mineral content of each sample was evaluated using energy dispersive X-ray analysis, performed from the enamel surface of each lesion inwards. The results were analyzed using analysis of variance, with a significance level P<.05. Samples treated with GC Tooth Mousse demonstrated an increase in the calcium-phosphate ratio by approximately 2% near the surface, a minimal increase of 1% at a depth over 60 μm, and no change at a depth from 40 to 60 μm, with no statistically significant differences (P>.05). This study demonstrates a minimal increase in the subsurface calcium-phosphate ratio following GC Tooth Mousse treatment, especially in demineralized enamel tissue.

Entropy generation minimization (EGM) of nanofluid flow by a thin moving needle with nonlinear thermal radiation

NASA Astrophysics Data System (ADS)

Waleed Ahmed Khan, M.; Ijaz Khan, M.; Hayat, T.; Alsaedi, A.

2018-04-01

Entropy generation minimization (EGM) and heat transport in nonlinear radiative flow of nanomaterials over a thin moving needle has been discussed. Nonlinear thermal radiation and viscous dissipation terms are merged in the energy expression. Water is treated as ordinary fluid while nanomaterials comprise titanium dioxide, copper and aluminum oxide. The nonlinear governing expressions of flow problems are transferred to ordinary ones and then tackled for numerical results by Built-in-shooting technique. In first section of this investigation, the entropy expression is derived as a function of temperature and velocity gradients. Geometrical and physical flow field variables are utilized to make it nondimensionalized. An entropy generation analysis is utilized through second law of thermodynamics. The results of temperature, velocity, concentration, surface drag force and heat transfer rate are explored. Our outcomes reveal that surface drag force and Nusselt number (heat transfer) enhanced linearly for higher nanoparticle volume fraction. Furthermore drag force decays for aluminum oxide and it enhances for copper nanoparticles. In addition, the lowest heat transfer rate is achieved for higher radiative parameter. Temperature field is enhanced with increase in temperature ratio parameter.

Cosmic Ray Interactions in Shielding Materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aguayo Navarrete, Estanislao; Kouzes, Richard T.; Ankney, Austin S.

2011-09-08

This document provides a detailed study of materials used to shield against the hadronic particles from cosmic ray showers at Earth’s surface. This work was motivated by the need for a shield that minimizes activation of the enriched germanium during transport for the MAJORANA collaboration. The materials suitable for cosmic-ray shield design are materials such as lead and iron that will stop the primary protons, and materials like polyethylene, borated polyethylene, concrete and water that will stop the induced neutrons. The interaction of the different cosmic-ray components at ground level (protons, neutrons, muons) with their wide energy range (from kilo-electronmore » volts to giga-electron volts) is a complex calculation. Monte Carlo calculations have proven to be a suitable tool for the simulation of nucleon transport, including hadron interactions and radioactive isotope production. The industry standard Monte Carlo simulation tool, Geant4, was used for this study. The result of this study is the assertion that activation at Earth’s surface is a result of the neutronic and protonic components of the cosmic-ray shower. The best material to shield against these cosmic-ray components is iron, which has the best combination of primary shielding and minimal secondary neutron production.« less

Periodic density functional theory calculations of bulk and the (010) surface of goethite

PubMed Central

Kubicki, James D; Paul, Kristian W; Sparks, Donald L

2008-01-01

Background Goethite is a common and reactive mineral in the environment. The transport of contaminants and anaerobic respiration of microbes are significantly affected by adsorption and reduction reactions involving goethite. An understanding of the mineral-water interface of goethite is critical for determining the molecular-scale mechanisms of adsorption and reduction reactions. In this study, periodic density functional theory (DFT) calculations were performed on the mineral goethite and its (010) surface, using the Vienna Ab Initio Simulation Package (VASP). Results Calculations of the bulk mineral structure accurately reproduced the observed crystal structure and vibrational frequencies, suggesting that this computational methodology was suitable for modeling the goethite-water interface. Energy-minimized structures of bare, hydrated (one H2O layer) and solvated (three H2O layers) (010) surfaces were calculated for 1 × 1 and 3 × 3 unit cell slabs. A good correlation between the calculated and observed vibrational frequencies was found for the 1 × 1 solvated surface. However, differences between the 1 × 1 and 3 × 3 slab calculations indicated that larger models may be necessary to simulate the relaxation of water at the interface. Comparison of two hydrated surfaces with molecularly and dissociatively adsorbed H2O showed a significantly lower potential energy for the former. Conclusion Surface Fe-O and (Fe)O-H bond lengths are reported that may be useful in surface complexation models (SCM) of the goethite (010) surface. These bond lengths were found to change significantly as a function of solvation (i.e., addition of two extra H2O layers above the surface), indicating that this parameter should be carefully considered in future SCM studies of metal oxide-water interfaces. PMID:18477389

Laparoscopic liver resection: when to use the laparoscopic stapler device

PubMed Central

Gumbs, Andrew A.; Gayet, Brice

2008-01-01

Minimally invasive hepatic resection was first described by Gagner et al. in the early 1990s and since then has become increasingly adopted by hepatobiliary and liver transplant surgeons. Several techniques exist to transect the hepatic parenchyma laparoscopically and include transection with stapler and/or energy devices, such as ultrasonic shears, radiofrequency ablation and bipolar devices. We believe that coagulative techniques allow for superior anatomic resections and ultimately permit for the performance of more complex hepatic resections. In the stapling technique, Glisson's capsule is usually incised with an energy device until the parenchyma is thinned out and multiple firings of the staplers are then used to transect the remaining parenchyma and larger bridging segmental vessels and ducts. Besides the economic constraints of using multiple stapler firings, the remaining staples have the disadvantage of hindering and even preventing additional hemostasis of the raw liver surface with monopolar and bipolar electrocautery. The laparoscopic stapler device is, however, useful for transection of the main portal branches and hepatic veins during minimally invasive major hepatic resections. Techniques to safely perform major hepatic resection with the above techniques will be described with an emphasis on when and how laparoscopic vascular staplers should be used. PMID:18773113

Leachate treatment system using constructed wetlands, Town of Fenton sanitary landfill, Broome County, New York. Final report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

1993-11-01

Municipal sanitary landfills generate leachate that New York State regulations require to be collected and treated to avoid contaminating surface water and groundwater. One option for treating leachate is to haul it to municipal wastewater treatment facility. This option may be expensive, may require excessive energy for transportation, and may require pretreatment to protect the receiving facility`s processes. An alternative is on-site treatment and discharge. Personnel from the Town of Fenton, New York; Hawk Engineering, P.C.; Cornell University; and Ithaca College designed, built, and operated a pilot constructed wetland for treating leachate at the Town of Fenton`s municipal landfill. Themore » system, consisting of two overland flow beds and two subsurface flow beds has been effective for 18 months in reducing levels of ammonia (averaging 85% removal by volatilization and denitrification) and total iron (averaging 95% removal by precipitation and sedimentation), two key constituents of the Fenton landfill`s leachate. The system effects these reductions with zero chemical and energy inputs and minimal maintenance. A third key constituent of the leachate, manganese, apparently passes through the beds with minimal removal. Details and wetland considerations are described.« less

Mapping surface heat fluxes by assimilating GOES land surface temperature and SMAP products

NASA Astrophysics Data System (ADS)

Lu, Y.; Steele-Dunne, S. C.; Van De Giesen, N.

2017-12-01

Surface heat fluxes significantly affect the land-atmosphere interaction, but their modelling is often hindered by the lack of in-situ measurements and the high spatial heterogeneity. Here, we propose a hybrid particle assimilation strategy to estimate surface heat fluxes by assimilating GOES land surface temperature (LST) data and SMAP products into a simple dual-source surface energy balance model, in which the requirement for in-situ data is minimized. The study aims to estimate two key parameters: a neutral bulk heat transfer coefficient (CHN) and an evaporative fraction (EF). CHN scales the sum of surface energy fluxes, and EF represents the partitioning between flux components. To bridge the huge resolution gap between GOES and SMAP data, SMAP data are assimilated using a particle filter to update soil moisture which constrains EF, and GOES data are assimilated with an adaptive particle batch smoother to update CHN. The methodology is applied to an area in the US Southern Great Plains with forcing data from NLDAS-2 and the GPM mission. Assessment against in-situ observations suggests that the sensible and latent heat flux estimates are greatly improved at both daytime and 30-min scale after assimilation, particularly for latent heat fluxes. Comparison against an LST-only assimilation case demonstrates that despite the coarse resolution, assimilating SMAP data is not only beneficial but also crucial for successful and robust flux estimation, particularly when the modelling uncertainties are large. Since the methodology is independent on in-situ data, it can be easily applied to other areas.

The effect of a periodic absorptive strip arrangement on an interior sound field in a room.

PubMed

Park, Joo-Bae; Grosh, Karl; Kim, Yang-Hann

2005-02-01

In this paper we study the effect of periodically arranged sound absorptive strips on the mean acoustic potential energy density distribution of a room. The strips are assumed to be attached on the room's surface of interest. In order to determine their effect, the mean acoustic potential energy density variation is evaluated as the function of a ratio of the strip's arrangement period to wavelength. The evaluation demonstrates that the mean acoustic potential energy density tends to converge. In addition, a comparison with a case in which absorptive materials completely cover the selected absorptive plane shows that a periodic arrangement that uses only half of the absorptive material can be more efficient than a total covering, unless the frequency of interest does not coincide with the room's resonant frequencies. Consequently, the results prove that the ratio of the arrangement period to the wavelength plays an important role in the effectiveness of a periodic absorptive strip arrangement to minimize a room's mean acoustic potential energy density.

Energy stability of droplets and dry spots in a thin film model of hanging drops

NASA Astrophysics Data System (ADS)

Cheung, Ka-Luen; Chou, Kai-Seng

2017-10-01

The 2-D thin film equation describing the evolution of hang drops is studied. All radially symmetric steady states are classified, and their energy stability is determined. It is shown that the droplet with zero contact angle is the only global energy minimizer and the dry spot with zero contact angle is a strict local energy minimizer.

Template-Based 3D Reconstruction of Non-rigid Deformable Object from Monocular Video

NASA Astrophysics Data System (ADS)

Liu, Yang; Peng, Xiaodong; Zhou, Wugen; Liu, Bo; Gerndt, Andreas

2018-06-01

In this paper, we propose a template-based 3D surface reconstruction system of non-rigid deformable objects from monocular video sequence. Firstly, we generate a semi-dense template of the target object with structure from motion method using a subsequence video. This video can be captured by rigid moving camera orienting the static target object or by a static camera observing the rigid moving target object. Then, with the reference template mesh as input and based on the framework of classical template-based methods, we solve an energy minimization problem to get the correspondence between the template and every frame to get the time-varying mesh to present the deformation of objects. The energy terms combine photometric cost, temporal and spatial smoothness cost as well as as-rigid-as-possible cost which can enable elastic deformation. In this paper, an easy and controllable solution to generate the semi-dense template for complex objects is presented. Besides, we use an effective iterative Schur based linear solver for the energy minimization problem. The experimental evaluation presents qualitative deformation objects reconstruction results with real sequences. Compare against the results with other templates as input, the reconstructions based on our template have more accurate and detailed results for certain regions. The experimental results show that the linear solver we used performs better efficiency compared to traditional conjugate gradient based solver.

Quantum chemistry of the minimal CdSe clusters

NASA Astrophysics Data System (ADS)

Yang, Ping; Tretiak, Sergei; Masunov, Artëm E.; Ivanov, Sergei

2008-08-01

Colloidal quantum dots are semiconductor nanocrystals (NCs) which have stimulated a great deal of research and have attracted technical interest in recent years due to their chemical stability and the tunability of photophysical properties. While internal structure of large quantum dots is similar to bulk, their surface structure and passivating role of capping ligands (surfactants) are not fully understood to date. We apply ab initio wavefunction methods, density functional theory, and semiempirical approaches to study the passivation effects of substituted phosphine and amine ligands on the minimal cluster Cd2Se2, which is also used to benchmark different computational methods versus high level ab initio techniques. Full geometry optimization of Cd2Se2 at different theory levels and ligand coverage is used to understand the affinities of various ligands and the impact of ligands on cluster structure. Most possible bonding patterns between ligands and surface Cd/Se atoms are considered, including a ligand coordinated to Se atoms. The degree of passivation of Cd and Se atoms (one or two ligands attached to one atom) is also studied. The results suggest that B3LYP/LANL2DZ level of theory is appropriate for the system modeling, whereas frequently used semiempirical methods (such as AM1 and PM3) produce unphysical results. The use of hydrogen atom for modeling of the cluster passivating ligands is found to yield unphysical results as well. Hence, the surface termination of II-VI semiconductor NCs with hydrogen atoms often used in computational models should probably be avoided. Basis set superposition error, zero-point energy, and thermal corrections, as well as solvent effects simulated with polarized continuum model are found to produce minor variations on the ligand binding energies. The effects of Cd-Se complex structure on both the electronic band gap (highest occupied molecular orbital-lowest unoccupied molecular orbital energy difference) and ligand binding energies are systematically examined. The role played by positive charges on ligand binding is also explored. The calculated binding energies for various ligands L are found to decrease in the order OPMe3>OPH3>NH2Me>=NH3>=NMe3>PMe3>PH3 for neutral clusters and OPMe3>OPH3>PMe3>=NMe3>=NH2Me>=NH3>PH3 and OPMe3>OPH3>NH2Me>=NMe3>=PMe3>=NH3>PH3 for single and double ligations of positively charged Cd2Se22+ cluster, respectively.

Transformation of general binary MRF minimization to the first-order case.

PubMed

Ishikawa, Hiroshi

2011-06-01

We introduce a transformation of general higher-order Markov random field with binary labels into a first-order one that has the same minima as the original. Moreover, we formalize a framework for approximately minimizing higher-order multi-label MRF energies that combines the new reduction with the fusion-move and QPBO algorithms. While many computer vision problems today are formulated as energy minimization problems, they have mostly been limited to using first-order energies, which consist of unary and pairwise clique potentials, with a few exceptions that consider triples. This is because of the lack of efficient algorithms to optimize energies with higher-order interactions. Our algorithm challenges this restriction that limits the representational power of the models so that higher-order energies can be used to capture the rich statistics of natural scenes. We also show that some minimization methods can be considered special cases of the present framework, as well as comparing the new method experimentally with other such techniques.

Magnetic Iron Oxide Nanowires Formed by Reactive Dewetting.

PubMed

Bennett, Roger A; Etman, Haitham A; Hicks, Hannah; Richards, Leah; Wu, Chen; Castell, Martin R; Dhesi, Sarnjeet S; Maccherozzi, Francesco

2018-04-11

The growth and reactive dewetting of ultrathin films of iron oxides supported on Re(0001) surfaces have been imaged in situ in real time. Initial growth forms a nonmagnetic stable FeO (wüstite like) layer in a commensurate network upon which high aspect ratio nanowires of several microns in length but less than 40 nm in width can be fabricated. The nanowires are closely aligned with the substrate crystallography and imaging by X-ray magnetic circular dichroism shows that each contain a single magnetic domain. The driving force for dewetting appears to be the minimization of strain energy of the Fe 3 O 4 crystallites and follows the Tersoff and Tromp model in which strain is minimized at constant height by extending in one epitaxially matched direction. Such wires are promising in spintronic applications and we predict that the growth will also occur on other hexagonal substrates.

Energy transfers in internal tide generation, propagation and dissipation in the deep ocean

NASA Astrophysics Data System (ADS)

Floor, J. W.; Auclair, F.; Marsaleix, P.

The energy transfers associated with internal tide (IT) generation by a semi-diurnal surface tidal wave impinging on a supercritical meridionally uniform deep ocean ridge on the f-plane, and subsequent IT-propagation are analysed using the Boussinesq, free-surface, terrain-following ocean model Symphonie. The energy diagnostics are explicitly based on the numerical formulation of the governing equations, permitting a globally conservative, high-precision analysis of all physical and numerical/artificial energy transfers in a sub-domain with open lateral boundaries. The net primary energy balances are quantified using a moving average of length two tidal periods in a simplified control simulation using a single time-step, minimal diffusion, and a no-slip sea floor. This provides the basis for analysis of enhanced vertical and horizontal diffusion and a free-slip bottom boundary condition. After a four tidal period spin-up, the tidally averaged (net) primary energy balance in the generation region, extending ±20 km from the ridge crest, shows that the surface tidal wave loses approximately C = 720 W/m or 0.3% of the mean surface tidal energy flux (2.506 × 10 5 W/m) in traversing the ridge. This corresponds mainly to the barotropic-to-baroclinic energy conversion due to stratified flow interaction with sloping topography. Combined with a normalised net advective flux of baroclinic potential energy of 0.9 × C this causes a net local baroclinic potential energy gain of 0.72 × C and a conversion into baroclinic kinetic energy through the baroclinic buoyancy term of 1.18 × C. Tidally averaged, about 1.14 × C is radiated into the abyssal ocean through the total baroclinic flux of internal pressure associated with the IT- and background density field. This total baroclinic pressure flux is therefore not only determined by the classic linear surface-to-internal tide conversion, but also by the net advection of baroclinic (background) potential energy, indicating the importance of local processes other than linear IT-motion. In the propagation region (PR), integrated over the areas between 20 and 40 km from the ridge crest, the barotropic and baroclinic tide are decoupled. The net incoming total baroclinic pressure flux is balanced by local potential energy gain and outward baroclinic flux of potential energy associated with the total baroclinic density. The primary net energy balances are robust to changes in the vertical diffusion coefficient, whereas relatively weak horizontal diffusion significantly reduces the outward IT energy flux. Diapycnal mixing due to vertical diffusion causes an available potential energy loss of about 1% of the total domain-averaged potential energy gain, which matches {km-1}/{km}ρ0KVN2 to within 0.5%, for km linearly distributed grid-levels and constant background density ρ0, vertical diffusivity ( KV) and buoyancy frequency ( N).

Biorobotic adhesion in water using suction cups.

PubMed

Bandyopadhyay, Promode R; Hrubes, J Dana; Leinhos, Henry A

2008-03-01

Echeneid fish, limpets and octopi use suction cups for underwater adhesion. When echeneid fish use suckers to 'hitch a ride' on sharks (which have riblet-patterned skins), the apparent absence of any pump or plumbing may be an advantage over biorobotic suction cups. An intriguing question is: How do they achieve seemingly persistent leak-free contact at low energy cost over rough surfaces? The design features of their suckers are explored in a biorobotic context of adhesion in water over rough surfaces. We have carried out experiments to compare the release force and tenacity of man-made suction cups with those reported for limpets and echeneid fish. Applied tensile and shear release forces were monotonically increased until release. The effects of cup size and type, host surface roughness, curvature and liquid surface tension have been examined. The flow of water in the sharkskin-like host surface roughness has been characterized. The average tenacity is 5.28 N cm(-2) (sigma = 0.53 N cm(-2), N = 37) in the sub-ambient pressure range of 14.6-49.0 kPa, in man-made cups for monotonically increasing applied release force. The tenacity is lower for harmonically oscillating release forces. The dynamic structural interactions between the suction cup and the oscillating applied forcing are discussed. Inspired by the matching of sharkskin riblet topology in echeneid fish suckers, it was found that biorobotic sealed contact over rough surfaces is also feasible when the suction cup makes a negative copy of the rough host surface. However, for protracted, persistent contact, the negative topology would have to be maintained by active means. Energy has to be spent to maintain the negative host roughness topology to minute detail, and protracted hitch-riding on sharks for feeding may not be free for echeneid fish. Further work is needed on the mechanism and efficiency of the densely populated tiny actuators in the fish suckers that maintain leak-proof contact with minimal energy cost and the feasibility of their biorobotic replication.

Minimum energy information fusion in sensor networks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chapline, G

1999-05-11

In this paper we consider how to organize the sharing of information in a distributed network of sensors and data processors so as to provide explanations for sensor readings with minimal expenditure of energy. We point out that the Minimum Description Length principle provides an approach to information fusion that is more naturally suited to energy minimization than traditional Bayesian approaches. In addition we show that for networks consisting of a large number of identical sensors Kohonen self-organization provides an exact solution to the problem of combing the sensor outputs into minimal description length explanations.

Mixed quantum/classical investigation of the photodissociation of NH3(Ã) and a practical method for maintaining zero-point energy in classical trajectories

NASA Astrophysics Data System (ADS)

Bonhommeau, David; Truhlar, Donald G.

2008-07-01

The photodissociation dynamics of ammonia upon excitation of the out-of-plane bending mode (mode ν2 with n2=0,…,6 quanta of vibration) in the à electronic state is investigated by means of several mixed quantum/classical methods, and the calculated final-state properties are compared to experiments. Five mixed quantum/classical methods are tested: one mean-field approach (the coherent switching with decay of mixing method), two surface-hopping methods [the fewest switches with time uncertainty (FSTU) and FSTU with stochastic decay (FSTU/SD) methods], and two surface-hopping methods with zero-point energy (ZPE) maintenance [the FSTU /SD+trajectory projection onto ZPE orbit (TRAPZ) and FSTU /SD+minimal TRAPZ (mTRAPZ) methods]. We found a qualitative difference between final NH2 internal energy distributions obtained for n2=0 and n2>1, as observed in experiments. Distributions obtained for n2=1 present an intermediate behavior between distributions obtained for smaller and larger n2 values. The dynamics is found to be highly electronically nonadiabatic with all these methods. NH2 internal energy distributions may have a negative energy tail when the ZPE is not maintained throughout the dynamics. The original TRAPZ method was designed to maintain ZPE in classical trajectories, but we find that it leads to unphysically high internal vibrational energies. The mTRAPZ method, which is new in this work and provides a general method for maintaining ZPE in either single-surface or multisurface trajectories, does not lead to unphysical results and is much less time consuming. The effect of maintaining ZPE in mixed quantum/classical dynamics is discussed in terms of agreement with experimental findings. The dynamics for n2=0 and n2=6 are also analyzed to reveal details not available from experiment, in particular, the time required for quenching of electronic excitation and the adiabatic energy gap and geometry at the time of quenching.

Mixed quantum/classical investigation of the photodissociation of NH3(A) and a practical method for maintaining zero-point energy in classical trajectories.

PubMed

Bonhommeau, David; Truhlar, Donald G

2008-07-07

The photodissociation dynamics of ammonia upon excitation of the out-of-plane bending mode (mode nu(2) with n(2)=0,[ellipsis (horizontal)],6 quanta of vibration) in the A electronic state is investigated by means of several mixed quantum/classical methods, and the calculated final-state properties are compared to experiments. Five mixed quantum/classical methods are tested: one mean-field approach (the coherent switching with decay of mixing method), two surface-hopping methods [the fewest switches with time uncertainty (FSTU) and FSTU with stochastic decay (FSTU/SD) methods], and two surface-hopping methods with zero-point energy (ZPE) maintenance [the FSTUSD+trajectory projection onto ZPE orbit (TRAPZ) and FSTUSD+minimal TRAPZ (mTRAPZ) methods]. We found a qualitative difference between final NH(2) internal energy distributions obtained for n(2)=0 and n(2)>1, as observed in experiments. Distributions obtained for n(2)=1 present an intermediate behavior between distributions obtained for smaller and larger n(2) values. The dynamics is found to be highly electronically nonadiabatic with all these methods. NH(2) internal energy distributions may have a negative energy tail when the ZPE is not maintained throughout the dynamics. The original TRAPZ method was designed to maintain ZPE in classical trajectories, but we find that it leads to unphysically high internal vibrational energies. The mTRAPZ method, which is new in this work and provides a general method for maintaining ZPE in either single-surface or multisurface trajectories, does not lead to unphysical results and is much less time consuming. The effect of maintaining ZPE in mixed quantum/classical dynamics is discussed in terms of agreement with experimental findings. The dynamics for n(2)=0 and n(2)=6 are also analyzed to reveal details not available from experiment, in particular, the time required for quenching of electronic excitation and the adiabatic energy gap and geometry at the time of quenching.

Energy minimization on manifolds for docking flexible molecules

PubMed Central

Mirzaei, Hanieh; Zarbafian, Shahrooz; Villar, Elizabeth; Mottarella, Scott; Beglov, Dmitri; Vajda, Sandor; Paschalidis, Ioannis Ch.; Vakili, Pirooz; Kozakov, Dima

2015-01-01

In this paper we extend a recently introduced rigid body minimization algorithm, defined on manifolds, to the problem of minimizing the energy of interacting flexible molecules. The goal is to integrate moving the ligand in six dimensional rotational/translational space with internal rotations around rotatable bonds within the two molecules. We show that adding rotational degrees of freedom to the rigid moves of the ligand results in an overall optimization search space that is a manifold to which our manifold optimization approach can be extended. The effectiveness of the method is shown for three different docking problems of increasing complexity. First we minimize the energy of fragment-size ligands with a single rotatable bond as part of a protein mapping method developed for the identification of binding hot spots. Second, we consider energy minimization for docking a flexible ligand to a rigid protein receptor, an approach frequently used in existing methods. In the third problem we account for flexibility in both the ligand and the receptor. Results show that minimization using the manifold optimization algorithm is substantially more efficient than minimization using a traditional all-atom optimization algorithm while producing solutions of comparable quality. In addition to the specific problems considered, the method is general enough to be used in a large class of applications such as docking multidomain proteins with flexible hinges. The code is available under open source license (at http://cluspro.bu.edu/Code/Code_Rigtree.tar), and with minimal effort can be incorporated into any molecular modeling package. PMID:26478722

Constrained energy minimization applied to apparent reflectance and single-scattering albedo spectra: a comparison

NASA Astrophysics Data System (ADS)

Resmini, Ronald G.; Graver, William R.; Kappus, Mary E.; Anderson, Mark E.

1996-11-01

Constrained energy minimization (CEM) has been applied to the mapping of the quantitative areal distribution of the mineral alunite in an approximately 1.8 km2 area of the Cuprite mining district, Nevada. CEM is a powerful technique for rapid quantitative mineral mapping which requires only the spectrum of the mineral to be mapped. A priori knowledge of background spectral signatures is not required. Our investigation applies CEM to calibrated radiance data converted to apparent reflectance (AR) and to single scattering albedo (SSA) spectra. The radiance data were acquired by the 210 channel, 0.4 micrometers to 2.5 micrometers airborne Hyperspectral Digital Imagery Collection Experiment sensor. CEM applied to AR spectra assumes linear mixing of the spectra of the materials exposed at the surface. This assumption is likely invalid as surface materials, which are often mixtures of particulates of different substances, are more properly modeled as intimate mixtures and thus spectral mixing analyses must take account of nonlinear effects. One technique for approximating nonlinear mixing requires the conversion of AR spectra to SSA spectra. The results of CEM applied to SSA spectra are compared to those of CEM applied to AR spectra. The occurrence of alunite is similar though not identical to mineral maps produced with both the SSA and AR spectra. Alunite is slightly more widespread based on processing with the SSA spectra. Further, fractional abundances derived from the SSA spectra are, in general, higher than those derived from AR spectra. Implications for the interpretation of quantitative mineral mapping with hyperspectral remote sensing data are discussed.

An algorithm to locate optimal bond breaking points on a potential energy surface for applications in mechanochemistry and catalysis.

PubMed

Bofill, Josep Maria; Ribas-Ariño, Jordi; García, Sergio Pablo; Quapp, Wolfgang

2017-10-21

The reaction path of a mechanically induced chemical transformation changes under stress. It is well established that the force-induced structural changes of minima and saddle points, i.e., the movement of the stationary points on the original or stress-free potential energy surface, can be described by a Newton Trajectory (NT). Given a reactive molecular system, a well-fitted pulling direction, and a sufficiently large value of the force, the minimum configuration of the reactant and the saddle point configuration of a transition state collapse at a point on the corresponding NT trajectory. This point is called barrier breakdown point or bond breaking point (BBP). The Hessian matrix at the BBP has a zero eigenvector which coincides with the gradient. It indicates which force (both in magnitude and direction) should be applied to the system to induce the reaction in a barrierless process. Within the manifold of BBPs, there exist optimal BBPs which indicate what is the optimal pulling direction and what is the minimal magnitude of the force to be applied for a given mechanochemical transformation. Since these special points are very important in the context of mechanochemistry and catalysis, it is crucial to develop efficient algorithms for their location. Here, we propose a Gauss-Newton algorithm that is based on the minimization of a positively defined function (the so-called σ-function). The behavior and efficiency of the new algorithm are shown for 2D test functions and for a real chemical example.

Operator's Manual for SHEBA Powered Tether Balloon System

NASA Technical Reports Server (NTRS)

Lappen, Cara-Lyn; Randall, David A.

1998-01-01

The Surface Heat and Energy Budget of the Arctic (SHEBA) was an intensive field project which took place in the Arctic Ocean from October 1997 through October 1998. Its purpose was to measure as many facets of the Arctic environment as possible so that we would be able to better understand the interaction between the ice, atmosphere, and ocean and their interactions with global climate. One aspect of the atmospheric field component was launching tethered balloons to monitor the profiles of temperature, wind, pressure, and humidity, as well as examine the vertical structure of cloud droplet sizes and distributions. The tethered balloon that we used was one specially designed for use in freezing climates by SPEC Corporation in Boulder, Colorado. A special winch that was able to withstand Arctic temperature and weather became necessary when the testing of simple winch systems used in warmer climates failed under these extreme conditions. The purpose of this manual is to acquaint any new user to the powered tethered balloon system deployed at the The Surface Heat and Energy Budget of the Arctic (SHEBA ice camp. It includes a description of the preparations necessary to get ready for a launch, the mechanics of the actual launch, and an account of the proper procedure for taking down the equipment when finished. It will also include tips on how to minimize potential equipment failures, some trouble shooting, and some safety ideas. This manual is designed so that new operators can use the system with minimal previous training. At the end of this manual, the reader will find a quick checklist.

Ideas That Work! The Midnight Audit

DOE Office of Scientific and Technical Information (OSTI.GOV)

Parker, Steven A.

The midnight audit provides valuable insight toward identifying opportunities to reduce energy consumption—insight that can be easily overlooked during the normal (daytime) energy auditing process. The purpose of the midnight audit is to observe after-hour operation with the mindset of seeking ways to further minimize energy consumption during the unoccupied mode and minimize energy waste by reducing unnecessary operation. The midnight audit should be used to verify that equipment is off when it is supposed to be, or operating in set-back mode when applicable. Even a facility that operates 2 shifts per day, 5 days per week experiences fewer annualmore » hours in occupied mode than it does during unoccupied mode. Minimizing energy loads during unoccupied hours can save significant energy, which is why the midnight audit is an Idea That Works.« less

Recruiting physisorbed water in surface polymerization for bio-inspired materials of tunable hydrophobicity

DOE PAGES

Oyola-Reynoso, S.; Tevis, I. D.; Chen, J.; ...

2016-08-18

Here, chemical grafting has been widely used to modify the surface properties of materials, especially surface energy for controlled wetting, because of the resilience of such coatings/modifications. Reagents with multiple reactive sites have been used with the expectation that a monolayer will form. The step-growth polymerization mechanism, however, suggests the possibility of gel formation for hydrolyzable moieties in the presence of physisorbed water. In this report, we demonstrated that using alkyltrichlorosilanes (trivalent [i.e., 3 reactive sites]) in the surface modification of a cellulosic material (paper) does not yield a monolayer but rather gives surface-bound particles. We infer that the presencemore » of physisorbed (surface-bound) water allows for polymerization (or oligomerization) of the silane prior to its attachment on the surface. Surface energy mismatch between the hydrophobic tails of the growing polymer and any unreacted bound water leads to the assembly of the polymerizing material into spherical particles to minimize surface tension. By varying paper grammage (16.2–201.4 g m –2), we varied the accessible surface area and thus the amount of surface-adsorbed water, allowing us to control the ratio of the silane to the bound water. Using this approach, polymeric particles were formed on the surface of cellulose fibers ranging from ~70 nm to a film. The hydrophobicity of the surface, as determined by water contact angles, correlates with particle sizes (p < 0.001, Student's t-test), and, hence, the hydrophobicity can be tuned (contact angle between 94° and 149°). Using a model structure of a house, we demonstrated that as a result of this modification, paper-based houses can be rendered self-cleaning or tolerant to surface running water. In another application, we demonstrated that the felicitous choice of architectural design allows for the hydrophobic paper to be used for water harvesting.« less

Laser marking as environment technology

NASA Astrophysics Data System (ADS)

Sobotova, Lydia; Badida, Miroslav

2017-11-01

The contribution deals with the laser marking as one of the progressive and environment friendly technologies with utilisation in many branches of industry. Engraving and other types of laser marking of different types of materials are very actual technologies these days. Laser marking decreases the waste creation in comparison with the other classical marking technologies, which use paintings or created chips. In this experimental investigation the laser marking surface texturing of material AL99,7 according to STN 42 4003:1993-08 (STN EN 573) has been conducted. The laser marking machine TruMark 6020 and software TruTops Mark were used. Laser surface texturing after laser marking has been realised under different combinations of process parameters: pulse frequency, pulse energy and laser beam scanning speed. The morphological characterization of engraving or annealing surfaces has been performed using scanning electron microscopy (SEM) technique. The evaluation of roughness of engraved surfaces has been realized according to STN EN ISO 4287 by using Surftest SJ 301. The aim of the contribution was to show how different laser parameters affect the surface texture and colour change of metallic materials while creating minimal waste.

Microfluidic Assisted Synthesis of Multipurpose Polymer Nanoassembly Particles for Fluorescence, LSPR, and SERS Activities.

PubMed

Visaveliya, Nikunjkumar; Köhler, J Michael

2015-12-22

Potential biomedical applications such as controlled delivery with sustained drug release profile demand for multifunctional polymeric particles of precise chemical composition and with welldefined physicochemical properties. The real challenge is to obtain the reproducible and homogeneous nanoparticles in a minimum number of preparation steps. Here, single-step nanoarchitectures of soft surface layered copolymer nanoparticles with a regular tuning in the size via micro flow-through assisted synthesis are reported. Interfacial copolymerization induces the controlled compartmentalization where a hydrophobic core adopts spherical shape in order to minimize the surface energy and simultaneously shelter in the hydrophilic shelllike surface layer. Surface layer can swell in the aqueous medium and allow controlled entrapping of functional hydrophobic nanoparticles in the hydrophilic interior via electrostatic interaction which can be particularly interesting for combined fluorescence activity. Furthermore, the nanoarchitecture of size and concentration controlled polymer-metal nanoassembly particles can be implemented as an ideal surface-enhanced Raman scattering substrate for detection of the trace amounts of various analytes. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Topological states in a two-dimensional metal alloy in Si surface: BiAg/Si(111)-4 ×4 surface

NASA Astrophysics Data System (ADS)

Zhang, Xiaoming; Cui, Bin; Zhao, Mingwen; Liu, Feng

2018-02-01

A bridging topological state with a conventional semiconductor platform offers an attractive route towards future spintronics and quantum device applications. Here, based on first-principles and tight-binding calculations, we demonstrate the existence of topological states hosted by a two-dimensional (2D) metal alloy in a Si surface, the BiAg/Si(111)-4 ×4 surface, which has already been synthesized experimentally. It exhibits a topological insulating state with an energy gap of 71 meV (˜819 K ) above the Fermi level and a topological metallic state with quasiquantized conductance below the Fermi level. The underlying mechanism leading to the formation of such nontrivial states is revealed by analysis of the "charge-transfer" and "orbital-filtering" effect of the Si substrate. A minimal effective tight-binding model is employed to reveal the formation mechanism of the topological states. Our finding opens opportunities to detect topological states and measure its quantized conductance in a large family of 2D surface metal alloys, which have been or are to be grown on semiconductor substrates.

3D finite element simulation of TIG weld pool

NASA Astrophysics Data System (ADS)

Kong, X.; Asserin, O.; Gounand, S.; Gilles, P.; Bergheau, J. M.; Medale, M.

2012-07-01

The aim of this paper is to propose a three-dimensional weld pool model for the moving gas tungsten arc welding (GTAW) process, in order to understand the main factors that limit the weld quality and improve the productivity, especially with respect to the welding speed. Simulation is a very powerful tool to help in understanding the physical phenomena in the weld process. A 3D finite element model of heat and fluid flow in weld pool considering free surface of the pool and traveling speed has been developed for the GTAW process. Cast3M software is used to compute all the governing equations. The free surface of the weld pool is calculated by minimizing the total surface energy. The combined effects of surface tension gradient, buoyancy force, arc pressure, arc drag force to drive the fluid flow is included in our model. The deformation of the weld pool surface and the welding speed affect fluid flow, heat flow and thus temperature gradients and molten pool dimensions. Welding trials study is presented to compare our numerical results with macrograph of the molten pool.

Wrinkle surface instability of an inhomogeneous elastic block with graded stiffness

NASA Astrophysics Data System (ADS)

Yang, Shengyou; Chen, Yi-chao

2017-04-01

Surface instabilities have been studied extensively for both homogeneous materials and film/substrate structures but relatively less for materials with continuously varying properties. This paper studies wrinkle surface instability of a graded neo-Hookean block with exponentially varying modulus under plane strain by using the linear bifurcation analysis. We derive the first variation condition for minimizing the potential energy functional and solve the linearized equations of equilibrium to find the necessary conditions for surface instability. It is found that for a homogeneous block or an inhomogeneous block with increasing modulus from the surface, the critical stretch for surface instability is 0.544 (0.456 strain), which is independent of the geometry and the elastic modulus on the surface of the block. This critical stretch coincides with that reported by Biot (1963 Appl. Sci. Res. 12, 168-182. (doi:10.1007/BF03184638)) 53 years ago for the onset of wrinkle instabilities in a half-space of homogeneous neo-Hookean materials. On the other hand, for an inhomogeneous block with decreasing modulus from the surface, the critical stretch for surface instability ranges from 0.544 to 1 (0-0.456 strain), depending on the modulus gradient, and the length and height of the block. This sheds light on the effects of the material inhomogeneity and structural geometry on surface instability.

Orientational order in bipolar nematic microdroplets close to the phase transition

NASA Astrophysics Data System (ADS)

Vilfan, I.; Vilfan, M.; Žumer, S.

1989-10-01

The ordering in bipolar liquid-crystal droplets close to the nematic-paranematic phase translation is studied. Here, ``paranematic'' refers to the phase above the nematic-isotropic transition temperature. The structure of spherical droplets is obtained after the minimization of the Landau-de Gennes-type free energy assuming a constant value of the surface order parameter and strong anchoring of the molecules parallel to the surface. Disordered defect regions caused by elastic deformations are found close to the poles. The defect regions grow into the droplet as the coexistence temperature between the paranematic and nematic phases is approached from below. The temperature-radius phase diagram shows the first-order coexistence curve terminating in the critical point and a pronounced decrease of the coexistence temperature on approaching the critical radius.

Fabrication of oxidation-resistant Ge colloidal nanoparticles by pulsed laser ablation in aqueous HCl

NASA Astrophysics Data System (ADS)

Hamanaka, Yasushi; Iwata, Masahiro; Katsuno, Junichi

2017-06-01

Spherical Ge nanoparticles with diameters of 20-80 nm were fabricated by laser ablation of a Ge single crystal in water and in aqueous HCl using sub-picosecond laser pulses (1040 nm, 700 fs, 100 kHz, and a pulse energy of 10 µJ). We found that the as-synthesized nanoparticles suffered rapid oxidization followed by dissolution when laser ablation was conducted in pure water. In contrast, oxidation of Ge nanoparticles produced in dilute HCl and stored intact was minimal, and colloidal dispersions of the Ge nanoparticles remained stable up to 7 days. It was elucidated that dangling bonds on the surfaces of the Ge nanoparticles were terminated by Cl, which inhibited oxidation, and that such hydrophilic surfaces might improve the dispersibility of nanoparticles in aqueous solvent.

Block Copolymer Adhesion Measured by Contact Mechanics Methods

NASA Astrophysics Data System (ADS)

Falsafi, A.; Bates, S.; Tirrell, M.; Pocius, A. V.

1997-03-01

Adhesion measurements for a series of polyolefin diblocks and triblocks are presented. These materials have poly(ethylene-propylene) or poly(ethyl-ethylene) rubbery block, and semicrystalline polyethylene block as physical crosslinker. The experiments consist of compression and decompression profiles of contact area between the samples as a function of normal load, analyzed by the JKR Theory. The samples are prepared either by formation of caps from the bulk material in melting and subsequent cooling, and/or coating them in thin films on surface modified elastic foundations of polydimethylsiloxane caps. The latter minimizes the viscoelastic losses which are dominant in the bulk of material. The effect of molecular architecture and microstructure on adhesion energy and dynamics of separation, obtained from decompression experiments, is discussed in view of their influence on molecular arrangements at the contacting surfaces.

An Evaluation of a Passively Cooled Cylindrical Spectrometer Array in Lunar Orbit

NASA Technical Reports Server (NTRS)

Waggoner, Jason

2014-01-01

This thesis will evaluate a passively cooled cylindrical spectrometer array in lunar orbit characterizing the thermal response in order to provide context for decision-making to scientists and engineers. To provide perspective on thermal issues and controls of space science instruments, a background search of historical lunar missions is provided. Next, a trial science mission is designed and analyzed which brings together the elements of the background search, lunar orbit environment and passive cooling. Finally, the trial science mission analysis results are provided along with the conclusions drawn. Scintillators are materials that when struck by particle radiation, absorb the particle energy which is then reemitted as light in or near the visible range. Nuclear astrophysics utilizes scintillating materials for observation of high-energy photons which are generated by sources such as solar flares, supernovae and neutron stars. SPMs are paired with inorganic scintillators to detect the light emitted which is converted into electronic signals. The signals are captured and analyzed in order to map the number and location of the high-energy sources. The SPM is utilized as it has single photon sensitivity, low voltage requirements and a fast response. SPMs are also compact, relatively inexpensive and allow the usage of lower-cost scintillating materials within the spectrometer. These characteristics permit large-area arrays while lowering cost and power requirements. The ability of a spectrometer to record and identify the interaction of high-energy photons for scientific return is not a trivial matter. Background noise is generated when particles that have not originated from the desired distant source impact the spectrometer. Additionally, thermally induced electrical signals are randomly generated within the SPM even in the absence of light which is referred to as dark current. Overcoming these obstacles requires greater light emittance and energy resolution with reduced dark current. Strong scintillation photon emittance ensures that low energy impacts will produce enough visible photons to be detected by the SPM. Higher energy resolution will ensure that single photon impacts can be distinguished from others of similar wavelength and energy; reduced dark current decreases the generation of random signals not associated with a photon impact. Increasing efficiency in each of these properties in a spectrometer comprised of inorganic scintillators and SPMs requires low temperatures. Low temperature maintenance in a lunar environment presents many unique challenges of its own. Even with the accumulated successes of past missions, the lunar environment remains a thermal challenge for engineers. The lunar orbit thermal environment is driven by radiation from three sources, direct solar radiation, reflected solar radiation from the lunar surface (albedo) and lunar radiation (Clawson 2002). Direct solar radiation values are consistent with those seen in Earth orbit (1325 W/m2) (Clawson 2002). The percentage of solar radiation reflected from the moon is consistently very low with the moon's dark regolith covered surface absorbing nearly 90% of the incident light (Clawson 2002). Yet, it is this absorption that gives the lunar orbit environment one of its most difficult thermal attributes as the absorbed solar radiation is released from the lunar surface as infrared radiation (IR). IR is of a wavelength that is readily absorbed by surfaces designed to function as radiation emitters. It is practical to therefore "choose radiator locations and spacecraft attitude to minimize radiator views to the lunar surface, when possible...pointing the radiator towards the sun to some extent, to minimize its view to the lunar surface, is frequently preferable. (Clawson 2002)" Additionally, the amount of direct solar radiation, lunar IR and albedo an orbiting satellite receives varies from one side of the moon to the other as the moon blocks the sun from view. This environment produces large temperature variations in a satellite's instrumentation, control electronics and propulsion systems which must be understood to characterize operating temperature envelopes.

Using a thermal-based two source energy balance model with time-differencing to estimate surface energy fluxes with day-night MODIS observations

NASA Astrophysics Data System (ADS)

Guzinski, R.; Anderson, M. C.; Kustas, W. P.; Nieto, H.; Sandholt, I.

2013-02-01

The Dual Temperature Difference (DTD) model, introduced by Norman et al. (2000), uses a two source energy balance modelling scheme driven by remotely sensed observations of diurnal changes in land surface temperature (LST) to estimate surface energy fluxes. By using a time differential temperature measurement as input, the approach reduces model sensitivity to errors in absolute temperature retrieval. The original formulation of the DTD required an early morning LST observation (approximately 1 h after sunrise) when surface fluxes are minimal, limiting application to data provided by geostationary satellites at sub-hourly temporal resolution. The DTD model has been applied primarily during the active growth phase of agricultural crops and rangeland vegetation grasses, and has not been rigorously evaluated during senescence or in forested ecosystems. In this paper we present modifications to the DTD model that enable applications using thermal observation from polar orbiting satellites, such as Terra and Aqua, with day and night overpass times over the area of interest. This allows the application of the DTD model in high latitude regions where large viewing angles preclude the use of geostationary satellites, and also exploits the higher spatial resolution provided by polar orbiting satellites. A method for estimating nocturnal surface fluxes and a scheme for estimating the fraction of green vegetation are developed and evaluated. Modification for green vegetation fraction leads to significantly improved estimation of the heat fluxes from the vegetation canopy during senescence and in forests. Land-cover based modifications to the Priestley-Taylor scheme, used to estimate transpiration fluxes, are explored based on prior findings for conifer forests. When the modified DTD model is run with LST measurements acquired with the Moderate Resolution Imaging Spectroradiometer (MODIS) on board the Terra and Aqua satellites, generally satisfactory agreement with field measurements is obtained for a number of ecosystems in Denmark and the United States. Finally, regional maps of energy fluxes are produced for the Danish Hydrological ObsErvatory (HOBE) in western Denmark, indicating realistic patterns based on land use.

Minimizing center of mass vertical movement increases metabolic cost in walking.

PubMed

Ortega, Justus D; Farley, Claire T

2005-12-01

A human walker vaults up and over each stance limb like an inverted pendulum. This similarity suggests that the vertical motion of a walker's center of mass reduces metabolic cost by providing a mechanism for pendulum-like mechanical energy exchange. Alternatively, some researchers have hypothesized that minimizing vertical movements of the center of mass during walking minimizes the metabolic cost, and this view remains prevalent in clinical gait analysis. We examined the relationship between vertical movement and metabolic cost by having human subjects walk normally and with minimal center of mass vertical movement ("flat-trajectory walking"). In flat-trajectory walking, subjects reduced center of mass vertical displacement by an average of 69% (P = 0.0001) but consumed approximately twice as much metabolic energy over a range of speeds (0.7-1.8 m/s) (P = 0.0001). In flat-trajectory walking, passive pendulum-like mechanical energy exchange provided only a small portion of the energy required to accelerate the center of mass because gravitational potential energy fluctuated minimally. Thus, despite the smaller vertical movements in flat-trajectory walking, the net external mechanical work needed to move the center of mass was similar in both types of walking (P = 0.73). Subjects walked with more flexed stance limbs in flat-trajectory walking (P < 0.001), and the resultant increase in stance limb force generation likely helped cause the doubling in metabolic cost compared with normal walking. Regardless of the cause, these findings clearly demonstrate that human walkers consume substantially more metabolic energy when they minimize vertical motion.

Energy minimization strategies and renewable energy utilization for desalination: a review.

PubMed

Subramani, Arun; Badruzzaman, Mohammad; Oppenheimer, Joan; Jacangelo, Joseph G

2011-02-01

Energy is a significant cost in the economics of desalinating waters, but water scarcity is driving the rapid expansion in global installed capacity of desalination facilities. Conventional fossil fuels have been utilized as their main energy source, but recent concerns over greenhouse gas (GHG) emissions have promoted global development and implementation of energy minimization strategies and cleaner energy supplies. In this paper, a comprehensive review of energy minimization strategies for membrane-based desalination processes and utilization of lower GHG emission renewable energy resources is presented. The review covers the utilization of energy efficient design, high efficiency pumping, energy recovery devices, advanced membrane materials (nanocomposite, nanotube, and biomimetic), innovative technologies (forward osmosis, ion concentration polarization, and capacitive deionization), and renewable energy resources (solar, wind, and geothermal). Utilization of energy efficient design combined with high efficiency pumping and energy recovery devices have proven effective in full-scale applications. Integration of advanced membrane materials and innovative technologies for desalination show promise but lack long-term operational data. Implementation of renewable energy resources depends upon geography-specific abundance, a feasible means of handling renewable energy power intermittency, and solving technological and economic scale-up and permitting issues. Copyright © 2011 Elsevier Ltd. All rights reserved.

Constricted glow discharge plasma source

DOEpatents

Anders, Andre; Anders, Simone; Dickinson, Michael; Rubin, Michael; Newman, Nathan

2000-01-01

A constricted glow discharge chamber and method are disclosed. The polarity and geometry of the constricted glow discharge plasma source is set so that the contamination and energy of the ions discharged from the source are minimized. The several sources can be mounted in parallel and in series to provide a sustained ultra low source of ions in a plasma with contamination below practical detection limits. The source is suitable for applying films of nitrides such as gallium nitride and oxides such as tungsten oxide and for enriching other substances in material surfaces such as oxygen and water vapor, which are difficult process as plasma in any known devices and methods. The source can also be used to assist the deposition of films such as metal films by providing low-energy ions such as argon ions.

One-electron pseudo-potential investigation of NO(X2Π)-Arn clusters (n = 1,2,3,4)

NASA Astrophysics Data System (ADS)

Hammami, H.; Ben Mohamed, F. E.; Mohamed, D.; Ben El Hadj Rhouma, M.; Al Mogren, M. M.; Hochlaf, M.

2017-10-01

In this work, we investigate the minimal energy and low-lying isomers of the ground state of NOArn clusters using a hybrid pseudo-potential model, where a single electron quantum description is combined with the classical argon-argon pair potential and an expansion in terms of the Legendre polynomials. In such model, we use two centres of polarisation for NO+, where we considered for each nuclear configuration an analytic dipole polarisation for N+ and O+. The reliability of our model is checked by comparison of the NO(X2Π)-Ar potential energy surface with that deduced using the multireference configuration interaction (MRCI+Q) approach. The results of this formalism agree quite well with the MRCI ones over a wide range of nuclear arrangements.

Thermal Spraying of CuAlFe Powder on Cu5Sn Alloy

NASA Astrophysics Data System (ADS)

Roata, I. C.; Pascu, A.; Croitoru, C.; Stanciu, E. M.; Pop, M. A.

2017-06-01

To improve the corrosion and wear resistance of copper and its alloys, flame spraying has been employed to obtain a relatively homogenous Cu/Al/Fe-based coating. To minimize the defects that usually occur by using this method, a post-coating annealing step has been employed, by using concentrated solar energy as means of thermal surface treatment. Scanning electron micrographs have indicated a reduction in the cracks/pores density and accelerated corrosion testing have indicated a higher performance of the solar-annealed sample, in comparison with the initial reference material. The coating approach mentioned in this paper could be successfully applied to restore several worn tools and instruments, and could also be of use in the renewable energy field (IR-absorbent coatings) or in advanced oxidation processes, such as photocatalysis.

Aeroelasticity of morphing wings using neural networks

NASA Astrophysics Data System (ADS)

Natarajan, Anand

In this dissertation, neural networks are designed to effectively model static non-linear aeroelastic problems in adaptive structures and linear dynamic aeroelastic systems with time varying stiffness. The use of adaptive materials in aircraft wings allows for the change of the contour or the configuration of a wing (morphing) in flight. The use of smart materials, to accomplish these deformations, can imply that the stiffness of the wing with a morphing contour changes as the contour changes. For a rapidly oscillating body in a fluid field, continuously adapting structural parameters may render the wing to behave as a time variant system. Even the internal spars/ribs of the aircraft wing which define the wing stiffness can be made adaptive, that is, their stiffness can be made to vary with time. The immediate effect on the structural dynamics of the wing, is that, the wing motion is governed by a differential equation with time varying coefficients. The study of this concept of a time varying torsional stiffness, made possible by the use of active materials and adaptive spars, in the dynamic aeroelastic behavior of an adaptable airfoil is performed here. Another type of aeroelastic problem of an adaptive structure that is investigated here, is the shape control of an adaptive bump situated on the leading edge of an airfoil. Such a bump is useful in achieving flow separation control for lateral directional maneuverability of the aircraft. Since actuators are being used to create this bump on the wing surface, the energy required to do so needs to be minimized. The adverse pressure drag as a result of this bump needs to be controlled so that the loss in lift over the wing is made minimal. The design of such a "spoiler bump" on the surface of the airfoil is an optimization problem of maximizing pressure drag due to flow separation while minimizing the loss in lift and energy required to deform the bump. One neural network is trained using the CFD code FLUENT to represent the aerodynamic loading over the bump. A second neural network is trained for calculating the actuator loads, bump displacement and lift, drag forces over the airfoil using the finite element solver, ANSYS and the previously trained neural network. This non-linear aeroelastic model of the deforming bump on an airfoil surface using neural networks can serve as a fore-runner for other non-linear aeroelastic problems.

Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites

DOE Office of Scientific and Technical Information (OSTI.GOV)

Witman, Matthew; Ling, Sanliang; Boyd, Peter

Scientific interest in two-dimensional (2D) materials, ranging from graphene and other single layer materials to atomically thin crystals, is quickly increasing for a large variety of technological applications. While in silico design approaches have made a large impact in the study of 3D crystals, algorithms designed to discover atomically thin 2D materials from their parent 3D materials are by comparison more sparse. Here, we hypothesize that determining how to cut a 3D material in half (i.e., which Miller surface is formed) by severing a minimal number of bonds or a minimal amount of total bond energy per unit area canmore » yield insight into preferred crystal faces. We answer this question by implementing a graph theory technique to mathematically formalize the enumeration of minimum cut surfaces of crystals. While the algorithm is generally applicable to different classes of materials, we focus on zeolitic materials due to their diverse structural topology and because 2D zeolites have promising catalytic and separation performance compared to their 3D counterparts. We report here a simple descriptor based only on structural information that predicts whether a zeolite is likely to be synthesizable in the 2D form and correctly identifies the expressed surface in known layered 2D zeolites. The discovery of this descriptor allows us to highlight other zeolites that may also be synthesized in the 2D form that have not been experimentally realized yet. Finally, our method is general since the mathematical formalism can be applied to find the minimum cut surfaces of other crystallographic materials such as metal-organic frameworks, covalent-organic frameworks, zeolitic-imidazolate frameworks, metal oxides, etc.« less

Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites.

PubMed

Witman, Matthew; Ling, Sanliang; Boyd, Peter; Barthel, Senja; Haranczyk, Maciej; Slater, Ben; Smit, Berend

2018-02-28

Scientific interest in two-dimensional (2D) materials, ranging from graphene and other single layer materials to atomically thin crystals, is quickly increasing for a large variety of technological applications. While in silico design approaches have made a large impact in the study of 3D crystals, algorithms designed to discover atomically thin 2D materials from their parent 3D materials are by comparison more sparse. We hypothesize that determining how to cut a 3D material in half (i.e., which Miller surface is formed) by severing a minimal number of bonds or a minimal amount of total bond energy per unit area can yield insight into preferred crystal faces. We answer this question by implementing a graph theory technique to mathematically formalize the enumeration of minimum cut surfaces of crystals. While the algorithm is generally applicable to different classes of materials, we focus on zeolitic materials due to their diverse structural topology and because 2D zeolites have promising catalytic and separation performance compared to their 3D counterparts. We report here a simple descriptor based only on structural information that predicts whether a zeolite is likely to be synthesizable in the 2D form and correctly identifies the expressed surface in known layered 2D zeolites. The discovery of this descriptor allows us to highlight other zeolites that may also be synthesized in the 2D form that have not been experimentally realized yet. Finally, our method is general since the mathematical formalism can be applied to find the minimum cut surfaces of other crystallographic materials such as metal-organic frameworks, covalent-organic frameworks, zeolitic-imidazolate frameworks, metal oxides, etc.

Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites

PubMed Central

2018-01-01

Scientific interest in two-dimensional (2D) materials, ranging from graphene and other single layer materials to atomically thin crystals, is quickly increasing for a large variety of technological applications. While in silico design approaches have made a large impact in the study of 3D crystals, algorithms designed to discover atomically thin 2D materials from their parent 3D materials are by comparison more sparse. We hypothesize that determining how to cut a 3D material in half (i.e., which Miller surface is formed) by severing a minimal number of bonds or a minimal amount of total bond energy per unit area can yield insight into preferred crystal faces. We answer this question by implementing a graph theory technique to mathematically formalize the enumeration of minimum cut surfaces of crystals. While the algorithm is generally applicable to different classes of materials, we focus on zeolitic materials due to their diverse structural topology and because 2D zeolites have promising catalytic and separation performance compared to their 3D counterparts. We report here a simple descriptor based only on structural information that predicts whether a zeolite is likely to be synthesizable in the 2D form and correctly identifies the expressed surface in known layered 2D zeolites. The discovery of this descriptor allows us to highlight other zeolites that may also be synthesized in the 2D form that have not been experimentally realized yet. Finally, our method is general since the mathematical formalism can be applied to find the minimum cut surfaces of other crystallographic materials such as metal–organic frameworks, covalent-organic frameworks, zeolitic-imidazolate frameworks, metal oxides, etc. PMID:29532024

Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites

DOE PAGES

Witman, Matthew; Ling, Sanliang; Boyd, Peter; ...

2018-02-06

Scientific interest in two-dimensional (2D) materials, ranging from graphene and other single layer materials to atomically thin crystals, is quickly increasing for a large variety of technological applications. While in silico design approaches have made a large impact in the study of 3D crystals, algorithms designed to discover atomically thin 2D materials from their parent 3D materials are by comparison more sparse. Here, we hypothesize that determining how to cut a 3D material in half (i.e., which Miller surface is formed) by severing a minimal number of bonds or a minimal amount of total bond energy per unit area canmore » yield insight into preferred crystal faces. We answer this question by implementing a graph theory technique to mathematically formalize the enumeration of minimum cut surfaces of crystals. While the algorithm is generally applicable to different classes of materials, we focus on zeolitic materials due to their diverse structural topology and because 2D zeolites have promising catalytic and separation performance compared to their 3D counterparts. We report here a simple descriptor based only on structural information that predicts whether a zeolite is likely to be synthesizable in the 2D form and correctly identifies the expressed surface in known layered 2D zeolites. The discovery of this descriptor allows us to highlight other zeolites that may also be synthesized in the 2D form that have not been experimentally realized yet. Finally, our method is general since the mathematical formalism can be applied to find the minimum cut surfaces of other crystallographic materials such as metal-organic frameworks, covalent-organic frameworks, zeolitic-imidazolate frameworks, metal oxides, etc.« less

Quantitative food web analysis supports the energy-limitation hypothesis in cave stream ecosystems.

PubMed

Venarsky, Michael P; Huntsman, Brock M; Huryn, Alexander D; Benstead, Jonathan P; Kuhajda, Bernard R

2014-11-01

Energy limitation has long been the primary assumption underlying conceptual models of evolutionary and ecological processes in cave ecosystems. However, the prediction that cave communities are actually energy-limited in the sense that constituent populations are consuming all or most of their resource supply is untested. We assessed the energy-limitation hypothesis in three cave streams in northeastern Alabama (USA) by combining measurements of animal production, demand, and resource supplies (detritus, primarily decomposing wood particles). Comparisons of animal consumption and detritus supply rates in each cave showed that all, or nearly all, available detritus was required to support macroinvertebrate production. Furthermore, only a small amount of macroinvertebrate prey production remained to support other predatory taxa (i.e., cave fish and salamanders) after accounting for crayfish consumption. Placing the energy demands of a cave community within the context of resource supply rates provided quantitative support for the energy-limitation hypothesis, confirming the mechanism (limited energy surpluses) that likely influences the evolutionary processes and population dynamics that shape cave communities. Detritus-based surface ecosystems often have large detrital surpluses. Thus, cave ecosystems, which show minimal surpluses, occupy the extreme oligotrophic end of the spectrum of detritus-based food webs.

Coordinating Resource Usage through Adaptive Service Provisioning in Wireless Sensor Networks

NASA Astrophysics Data System (ADS)

Fok, Chien-Liang; Roman, Gruia-Catalin; Lu, Chenyang

Wireless sensor networks (WSNs) exhibit high levels of network dynamics and consist of devices with limited energy. This results in the need to coordinate applications not only at the functional level, as is traditionally done, but also in terms of resource utilization. In this paper, we present a middleware that does this using adaptive service provisioning. Novel service binding strategies automatically adapt application behavior when opportunities for energy savings surface, and switch providers when the network topology changes. The former is accomplished by providing limited information about the energy consumption associated with using various services, systematically exploiting opportunities for sharing service invocations, and exploiting the broadcast nature of wireless communication in WSNs. The middleware has been implemented and evaluated on two disparate WSN platforms, the TelosB and Imote2. Empirical results show that adaptive service provisioning can enable energy-aware service binding decisions that result in increased energy efficiency and significantly increase service availability, while imposing minimal additional burden on the application, service, and device developers. Two applications, medical patient monitoring and structural health monitoring, demonstrate the middleware's efficacy.

A unified view of energetic efficiency in active drag reduction, thrust generation and self-propulsion through a loss coefficient with some applications

NASA Astrophysics Data System (ADS)

Arakeri, Jaywant H.; Shukla, Ratnesh K.

2013-08-01

An analysis of the energy budget for the general case of a body translating in a stationary fluid under the action of an external force is used to define a power loss coefficient. This universal definition of power loss coefficient gives a measure of the energy lost in the wake of the translating body and, in general, is applicable to a variety of flow configurations including active drag reduction, self-propulsion and thrust generation. The utility of the power loss coefficient is demonstrated on a model bluff body flow problem concerning a two-dimensional elliptical cylinder in a uniform cross-flow. The upper and lower boundaries of the elliptic cylinder undergo continuous motion due to a prescribed reflectionally symmetric constant tangential surface velocity. It is shown that a decrease in drag resulting from an increase in the strength of tangential surface velocity leads to an initial reduction and eventual rise in the power loss coefficient. A maximum in energetic efficiency is attained for a drag reducing tangential surface velocity which minimizes the power loss coefficient. The effect of the tangential surface velocity on drag reduction and self-propulsion of both bluff and streamlined bodies is explored through a variation in the thickness ratio (ratio of the minor and major axes) of the elliptical cylinders.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kreutzer, Cory J.; Rugh, John; Tomerlin, Jeff

Increased market penetration of electric drive vehicles (EDVs) requires overcoming a number of hurdles, including limited vehicle range and the elevated cost in comparison to conventional vehicles. Climate control loads have a significant impact on range, cutting it by over 50% in both cooling and heating conditions. To minimize the impact of climate control on EDV range, the National Renewable Energy Laboratory has partnered with Hyundai America and key industry partners to quantify the performance of thermal load reduction technologies on a Hyundai Sonata plug-in hybrid electric vehicle. Technologies that impact vehicle cabin heating in cold weather conditions and cabinmore » cooling in warm weather conditions were evaluated. Tests included thermal transient and steady-state periods for all technologies, including the development of a new test methodology to evaluate the performance of occupant thermal conditioning. Heated surfaces demonstrated significant reductions in energy use from steady-state heating, including a 29%-59% reduction from heated surfaces. Solar control glass packages demonstrated significant reductions in energy use for both transient and steady-state cooling, with up to a 42% reduction in transient and 12.8% reduction in steady-state energy use for the packages evaluated. Technologies that demonstrated significant climate control load reduction were selected for incorporation into a complete thermal load reduction package. The complete package is set to be evaluated in the second phase of the ongoing project.« less

Estimation of absolute water surface temperature based on atmospherically corrected thermal infrared multispectral scanner digital data

NASA Technical Reports Server (NTRS)

Anderson, James E.

1986-01-01

Airborne remote sensing systems, as well as those on board Earth orbiting satellites, sample electromagnetic energy in discrete wavelength regions and convert the total energy sampled into data suitable for processing by digital computers. In general, however, the total amount of energy reaching a sensor system located at some distance from the target is composed not only of target related energy, but, in addition, contains a contribution originating from the atmosphere itself. Thus, some method must be devised for removing or at least minimizing the effects of the atmosphere. The LOWTRAN-6 Program was designed to estimate atmospheric transmittance and radiance for a given atmospheric path at moderate spectral resolution over an operational wavelength region from 0.25 to 28.5 microns. In order to compute the Thermal Infrared Multispectral Scanner (TIMS) digital values which were recorded in the absence of the atmosphere, the parameters derived from LOWTRAN-6 are used in a correction equation. The TIMS data were collected at 1:00 a.m. local time on November 21, 1983, over a recirculating cooling pond for a power plant in southeastern Mississippi. The TIMS data were analyzed before and after atmospheric corrections were applied using a band ratioing model to compute the absolute surface temperature of various points on the power plant cooling pond. The summarized results clearly demonstrate the desirability of applying atmospheric corrections.

Droplet ejection and sliding on a flapping film

NASA Astrophysics Data System (ADS)

Chen, Xi; Doughramaji, Nicole; Betz, Amy Rachel; Derby, Melanie M.

2017-03-01

Water recovery and subsequent reuse are required for human consumption as well as industrial, and agriculture applications. Moist air streams, such as cooling tower plumes and fog, represent opportunities for water harvesting. In this work, we investigate a flapping mechanism to increase droplet shedding on thin, hydrophobic films for two vibrational cases (e.g., ± 9 mm and 11 Hz; ± 2 mm and 100 Hz). Two main mechanisms removed water droplets from the flapping film: vibrational-induced coalescence/sliding and droplet ejection from the surface. Vibrations mobilized droplets on the flapping film, increasing the probability of coalescence with neighboring droplets leading to faster droplet growth. Droplet departure sizes of 1-2 mm were observed for flapping films, compared to 3-4 mm on stationary films, which solely relied on gravity for droplet removal. Additionally, flapping films exhibited lower percentage area coverage by water after a few seconds. The second removal mechanism, droplet ejection was analyzed with respect to surface wave formation and inertia. Smaller droplets (e.g., 1-mm diameter) were ejected at a higher frequency which is associated with a higher acceleration. Kinetic energy of the water was the largest contributor to energy required to flap the film, and low energy inputs (i.e., 3.3 W/m2) were possible. Additionally, self-flapping films could enable novel water collection and condensation with minimal energy input.

Effect of oxidation of carbon material on suspension electrodes for flow electrode capacitive deionization.

PubMed

Hatzell, Kelsey B; Hatzell, Marta C; Cook, Kevin M; Boota, Muhammad; Housel, Gabrielle M; McBride, Alexander; Kumbur, E Caglan; Gogotsi, Yury

2015-03-03

Flow electrode deionization (FCDI) is an emerging area for continuous and scalable deionization, but the electrochemical and flow properties of the flow electrode need to be improved to minimize energy consumption. Chemical oxidation of granular activated carbon (AC) was examined here to study the role of surface heteroatoms on rheology and electrochemical performance of a flow electrode (carbon slurry) for deionization processes. Moreover, it was demonstrated that higher mass densities could be used without increasing energy for pumping when using oxidized active material. High mass-loaded flow electrodes (28% carbon content) based on oxidized AC displayed similar viscosities (∼21 Pa s) to lower mass-loaded flow electrodes (20% carbon content) based on nonoxidized AC. The 40% increased mass loading (from 20% to 28%) resulted in a 25% increase in flow electrode gravimetric capacitance (from 65 to 83 F g(-1)) without sacrificing flowability (viscosity). The electrical energy required to remove ∼18% of the ions (desalt) from of the feed solution was observed to be significantly dependent on the mass loading and decreased (∼60%) from 92 ± 7 to 28 ± 2.7 J with increased mass densities from 5 to 23 wt %. It is shown that the surface chemistry of the active material in a flow electrode effects the electrical and pumping energy requirements of a FCDI system.

Effect of oxidation of carbon material on suspension electrodes for flow electrode capacitive deionization

DOE PAGES

Hatzell, Kelsey B.; Hatzell, Marta C.; Cook, Kevin M.; ...

2015-01-29

Flow electrode deionization (FCDI) is an emerging area for continuous and scalable deionization, but the electrochemical and flow properties of the flow electrode need to be improved to minimize energy consumption. We examine chemical oxidation of granular activated carbon (AC) here to study the role of surface heteroatoms on rheology and electrochemical performance of a flow electrode (carbon slurry) for deionization processes. Moreover, it was demonstrated that higher mass densities could be used without increasing energy for pumping when using oxidized active material. High mass-loaded flow electrodes (28% carbon content) based on oxidized AC displayed similar viscosities (~21 Pa s)more » to lower mass-loaded flow electrodes (20% carbon content) based on nonoxidized AC. The 40% increased mass loading (from 20% to 28%) resulted in a 25% increase in flow electrode gravimetric capacitance (from 65 to 83 F g –1) without sacrificing flowability (viscosity). The electrical energy required to remove ~18% of the ions (desalt) from of the feed solution was observed to be significantly dependent on the mass loading and decreased (~60%) from 92 ± 7 to 28 ± 2.7 J with increased mass densities from 5 to 23 wt %. Finally, it is shown that the surface chemistry of the active material in a flow electrode effects the electrical and pumping energy requirements of a FCDI system.« less

Maximization of current efficiency for organic pollutants oxidation at BDD, Ti/SnO2-Sb/PbO2, and Ti/SnO2-Sb anodes.

PubMed

Xing, Xuan; Ni, Jinren; Zhu, Xiuping; Jiang, Yi; Xia, Jianxin

2018-08-01

Whereas electrochemical oxidation is noted for its ability to degrade bio-refractory organics, it has also been incorrectly criticized for excessive energy consumption. The present paper rectifies this misunderstanding by demonstrating that the energy actually consumed in the degradation process is much less than that wasted in the side reaction of oxygen evolution. To minimize the side reaction, the possible highest instantaneous current efficiency (PHICE) for electrochemical oxidation of phenol at Boron-doped Diamond (BDD), Ti/SnO 2 -Sb/PbO 2 (PbO 2 ), and Ti/SnO 2 -Sb (SnO 2 ) anodes has been investigated systematically, and found to reach almost 100% at the BDD anode compared with 23% at the PbO 2 anode and 9% at the SnO 2 anode. The significant discrepancy between PHICE values at the various anodes is interpreted in terms of different existing forms of hydroxyl radicals. For each anode system, the PHICEs are maintained experimentally using a computer-controlled exponential decay current mode throughout the electrolysis process. For applications, the minimized energy consumption is predicted by response surface methodology, and demonstrated for the BDD anode system. Consequently, almost 100% current efficiency is achieved (for a relatively meagre energy consumption of 17.2 kWh kgCOD -1 ) along with excellent COD degradation efficiency by optimizing the initial current density, flow rate, electrolysis time, and exponential decay constant. Compared with galvanostatic conditions, over 70% of the energy is saved in the present study, thus demonstrating the great potential of electrochemical oxidation for practical applications. Copyright © 2018 Elsevier Ltd. All rights reserved.

Geometric modeling of space-optimal unit-cell-based tissue engineering scaffolds

NASA Astrophysics Data System (ADS)

Rajagopalan, Srinivasan; Lu, Lichun; Yaszemski, Michael J.; Robb, Richard A.

2005-04-01

Tissue engineering involves regenerating damaged or malfunctioning organs using cells, biomolecules, and synthetic or natural scaffolds. Based on their intended roles, scaffolds can be injected as space-fillers or be preformed and implanted to provide mechanical support. Preformed scaffolds are biomimetic "trellis-like" structures which, on implantation and integration, act as tissue/organ surrogates. Customized, computer controlled, and reproducible preformed scaffolds can be fabricated using Computer Aided Design (CAD) techniques and rapid prototyping devices. A curved, monolithic construct with minimal surface area constitutes an efficient substrate geometry that promotes cell attachment, migration and proliferation. However, current CAD approaches do not provide such a biomorphic construct. We address this critical issue by presenting one of the very first physical realizations of minimal surfaces towards the construction of efficient unit-cell based tissue engineering scaffolds. Mask programmability, and optimal packing density of triply periodic minimal surfaces are used to construct the optimal pore geometry. Budgeted polygonization, and progressive minimal surface refinement facilitate the machinability of these surfaces. The efficient stress distributions, as deduced from the Finite Element simulations, favor the use of these scaffolds for orthopedic applications.

Dirac δ -function potential in quasiposition representation of a minimal-length scenario

NASA Astrophysics Data System (ADS)

Gusson, M. F.; Gonçalves, A. Oakes O.; Francisco, R. O.; Furtado, R. G.; Fabris, J. C.; Nogueira, J. A.

2018-03-01

A minimal-length scenario can be considered as an effective description of quantum gravity effects. In quantum mechanics the introduction of a minimal length can be accomplished through a generalization of Heisenberg's uncertainty principle. In this scenario, state eigenvectors of the position operator are no longer physical states and the representation in momentum space or a representation in a quasiposition space must be used. In this work, we solve the Schroedinger equation with a Dirac δ -function potential in quasiposition space. We calculate the bound state energy and the coefficients of reflection and transmission for the scattering states. We show that leading corrections are of order of the minimal length ({ O}(√{β })) and the coefficients of reflection and transmission are no longer the same for the Dirac delta well and barrier as in ordinary quantum mechanics. Furthermore, assuming that the equivalence of the 1s state energy of the hydrogen atom and the bound state energy of the Dirac {{δ }}-function potential in the one-dimensional case is kept in a minimal-length scenario, we also find that the leading correction term for the ground state energy of the hydrogen atom is of the order of the minimal length and Δx_{\\min } ≤ 10^{-25} m.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Confer, L.; Kramer, K.L.

A condensing type heat exchanger operating at Henkel Corporation's plant in Kankakee, IL, has enabled the plant to save $400,000 in energy costs within the first 22 months of operation, recouping the initial capital investment for the unit within that time frame. The heat exchanger enables the plant to accomplish what historically was considered taboo - to cool boiler stack gas down to 130/sup 0/F, below the dew point, and thus recover both sensible and latent heat from the gas. Traditionally, moisture could not be squeezed out of stack gas below the recommended temperature of 250/sup 0/F because the stackmore » gas close to the heat exchanger tubes would approach the dew point, condense and attack metal surfaces. The condensing type heat exchanger can withstand corrosive conditions, however, because all wetted surfaces on the flue side of the shell and copper-nickel tube design are protected with an extruded Teflon fluorocarbon resin covering (not coating). The waste heat recovery system was installed over a two-month period in 1985. Performance has been above expectations with greater energy savings than originally projected. The amount of operator attention required is minimal.« less

Various Silver Nanostructures on Sapphire Using Plasmon Self-Assembly and Dewetting of Thin Films

NASA Astrophysics Data System (ADS)

Kunwar, Sundar; Sui, Mao; Zhang, Quanzhen; Pandey, Puran; Li, Ming-Yu; Lee, Jihoon

2017-04-01

Silver (Ag) nanostructures demonstrate outstanding optical, electrical, magnetic, and catalytic properties and are utilized in photonic, energy, sensors, and biomedical devices. The target application and the performance can be inherently tuned by control of configuration, shape, and size of Ag nanostructures. In this work, we demonstrate the systematical fabrication of various configurations of Ag nanostructures on sapphire (0001) by controlling the Ag deposition thickness at different annealing environments in a plasma ion coater. In particular, the evolution of Ag particles (between 2 and 20 nm), irregular nanoclusters (between 30 and 60 nm), and nanocluster networks (between 80 and 200 nm) are found be depended on the thickness of Ag thin film. The results were systematically analyzed and explained based on the solid-state dewetting, surface diffusion, Volmer-Weber growth model, coalescence, and surface energy minimization mechanism. The growth behavior of Ag nanostructures is remarkably differentiated at higher annealing temperature (750 °C) due to the sublimation and temperature-dependent characteristic of dewetting process. In addition, Raman and reflectance spectra analyses reveal that optical properties of Ag nanostructures depend on their morphology.

Graph cuts for curvature based image denoising.

PubMed

Bae, Egil; Shi, Juan; Tai, Xue-Cheng

2011-05-01

Minimization of total variation (TV) is a well-known method for image denoising. Recently, the relationship between TV minimization problems and binary MRF models has been much explored. This has resulted in some very efficient combinatorial optimization algorithms for the TV minimization problem in the discrete setting via graph cuts. To overcome limitations, such as staircasing effects, of the relatively simple TV model, variational models based upon higher order derivatives have been proposed. The Euler's elastica model is one such higher order model of central importance, which minimizes the curvature of all level lines in the image. Traditional numerical methods for minimizing the energy in such higher order models are complicated and computationally complex. In this paper, we will present an efficient minimization algorithm based upon graph cuts for minimizing the energy in the Euler's elastica model, by simplifying the problem to that of solving a sequence of easy graph representable problems. This sequence has connections to the gradient flow of the energy function, and converges to a minimum point. The numerical experiments show that our new approach is more effective in maintaining smooth visual results while preserving sharp features better than TV models.

Deformations of the gyroid and Lidinoid minimal surfaces using flat structures

NASA Astrophysics Data System (ADS)

Weyhaupt, Adam

2015-03-01

Mathematically, the challenge in proving the existence of a purported triply periodic minimal surface is in computing parameter values that depend on a system of equations defined by elliptic integrals. This is generally very difficult. In the presence of some symmetry, however, a technique developed by Weber and Wolf can reduce these elliptic integrals to basic algebra and geometry of polygons. These techniques can easily prove the existence of some surfaces and the presence of a family of solutions. Families of surfaces are important mathematically, but recent work by Seddon, et. al., experimentally confirms that these families of surfaces can occur physically as well. In this talk, we give a brief overview of the technique and show how it can be applied to prove the existence of several families of surfaces, including lower symmetry variants of the gyroid and Lidinoid such as the rG, rPD, tG, and rL. We also conjecture a map of the moduli space of triply periodic minimal surfaces of genus 3.

Substrate-Independent Surface Energy Tuning via Siloxane Treatment for Printed Electronics.

PubMed

Schlisske, Stefan; Held, Martin; Rödlmeier, Tobias; Menghi, Silvia; Fuchs, Kathleen; Ruscello, Marta; Morfa, Anthony J; Lemmer, Uli; Hernandez-Sosa, Gerardo

2018-05-29

Digital printing enables solution processing of functional materials and opens a new route to fabricate low-cost electronic devices. One crucial parameter that affects the wettability of inks for all printing techniques is the surface free energy (SFE) of the substrate. Siloxanes, with their huge variety of side chains and their ability to form self-assembled monolayers, offer exhaustive control of the substrate SFE from hydrophilic to hydrophobic. Thus, siloxane treatment is a suitable approach to adjust the substrate conditions to the desired ink, instead of optimizing the ink to an arbitrary substrate. In this work, the influence of different fluorinated and nonfluorinated siloxanes on the SFE of different substrates, such as polymers, glasses, and metals, are examined. By mixing several siloxanes, we demonstrate the fine tuning of the surface energy. The polar and dispersive components of the SFE are determined by the Owens-Wendt-Rabel-Kaelble (OWRK) method. Furthermore, the impact of the siloxanes and therefore the SFE on the pinning of droplets and wet films are assessed via dynamic contact angle measurements. SFE-optimized substrates enable tailoring the resolution of inkjet printed silver structures. A nanoparticulate silver ink was used for printing single drops, lines, and source-drain electrodes for transistors. These were examined in terms of diameter, edge quality, and functionality. We show that by adjusting the SFE of an arbitrary substrate, the printed resolution is substantially increased by minimizing the printed drop size by up to 70%.

Electron Emission Properties of Insulator Materials Pertinent to the International Space Station

NASA Technical Reports Server (NTRS)

Thomson, C. D.; Zavyalov, V.; Dennison, J. R.; Corbridge, Jodie

2004-01-01

We present the results of our measurements of the electron emission properties of selected insulating and conducting materials used on the International Space Station (ISS). Utah State University (USU) has performed measurements of the electron-, ion-, and photon-induced electron emission properties of conductors for a few years, and has recently extended our capabilities to measure electron yields of insulators, allowing us to significantly expand current spacecraft material charging databases. These ISS materials data are used here to illustrate our various insulator measurement techniques that include: i) Studies of electron-induced secondary and backscattered electron yield curves using pulsed, low current electron beams to minimize deleterious affects of insulator charging. ii) Comparison of several methods used to determine the insulator 1st and 2nd crossover energies. These incident electron energies induce unity total yield at the transition between yields greater than and less than one with either negative or positive charging, respectively. The crossover energies are very important in determining both the polarity and magnitude of spacecraft surface potentials. iii) Evolution of electron emission energy spectra as a function of insulator charging used to determine the surface potential of insulators. iv) Surface potential evolution as a function of pulsed-electron fluence to determine how quickly insulators charge, and how this can affect subsequent electron yields. v) Critical incident electron energies resulting in electrical breakdown of insulator materials and the effect of breakdown on subsequent emission, charging and conduction. vi) Charge-neutralization techniques such as low-energy electron flooding and UV light irradiation to dissipate both positive and negative surface potentials during yield measurements. Specific ISS materials being tested at USU include chromic and sulfuric anodized aluminum, RTV-silicone solar array adhesives, solar cell cover glasses, Kapton, and gold. Further details of the USU testing facilities, the instrumentation used for insulator measurements, and the NASA/SEE Charge Collector materials database are provided in other Spacecraft Charging Conference presentations (Dennison, 2003b). The work presented was supported in part by the NASA Space Environments and Effects (SEE) Program, the Boeing Corporation, and a NASA Graduate Fellowship. Samples were supplied by Boeing, the Environmental Effects Group at Marshall Space Flight Center, and Sheldahl, Inc.

Gravitational Instantons and Minimal Surfaces

NASA Astrophysics Data System (ADS)

Nutku, Y.

1996-12-01

We show that for every minimal surface in E3 there is a gravitational instanton, an exact solution of the Einstein field equations with Euclidean signature and anti-self-dual curvature. The explicit metric establishing this correspondence is presented and a new class of exact solutions are obtained.

NPAC-Nozzle Performance Analysis Code

NASA Technical Reports Server (NTRS)

Barnhart, Paul J.

1997-01-01

A simple and accurate nozzle performance analysis methodology has been developed. The geometry modeling requirements are minimal and very flexible, thus allowing rapid design evaluations. The solution techniques accurately couple: continuity, momentum, energy, state, and other relations which permit fast and accurate calculations of nozzle gross thrust. The control volume and internal flow analyses are capable of accounting for the effects of: over/under expansion, flow divergence, wall friction, heat transfer, and mass addition/loss across surfaces. The results from the nozzle performance methodology are shown to be in excellent agreement with experimental data for a variety of nozzle designs over a range of operating conditions.

Optimal trajectories for hypersonic launch vehicles

NASA Technical Reports Server (NTRS)

Ardema, Mark D.; Bowles, Jeffrey V.; Whittaker, Thomas

1994-01-01

In this paper, we derive a near-optimal guidance law for the ascent trajectory from earth surface to earth orbit of a hypersonic, dual-mode propulsion, lifting vehicle. Of interest are both the optical flight path and the optimal operation of the propulsion system. The guidance law is developed from the energy-state approximation of the equations of motion. Because liquid hydrogen fueled hypersonic aircraft are volume sensitive, as well as weight sensitive, the cost functional is a weighted sum of fuel mass and volume; the weighting factor is chosen to minimize gross take-off weight for a given payload mass and volume in orbit.

Global shortwave energy budget at the earth's surface from ERBE observations

NASA Technical Reports Server (NTRS)

Breon, Francois-Marie; Frouin, Robert

1994-01-01

A method is proposed to compute the net solar (shortwave) irradiance at the earth's surface from Earth Radiation Budget Experiment (ERBE) data in the S4 format. The S4 data are monthly averaged broadband planetary albedo collected at selected times during the day. Net surface shortwave irradiance is obtained from the shortwave irradiance incident at the top of the atmosphere (known) by subtracting both the shortwave energy flux reflected by the earth-atmosphere system (measured) and the energy flux absorbed by the atmosphere (modeled). Precalculated atmospheric- and surface-dependent functions that characterize scattering and absorption in the atmosphere are used, which makes the method easily applicable and computationally efficient. Four surface types are distinguished, namely, ocean, vegetation, desert, and snow/ice. Over the tropical Pacific Ocean, the estimates based on ERBE data compare well with those obtained from International Satellite Cloud Climatology Project (ISCCP) B3 data. For the 9 months analyzed the linear correlation coefficient and the standard difference between the two datasets are 0.95 and 14 W/sq m (about 6% of the average shortwave irradiance), respectively, and the bias is 15 W/sq m (higher ERBE values). The bias, a strong function of ISCCP satellite viewing zenith angle, is mostly in the ISCCP-based estimates. Over snow/ice, vegetation, and desert no comparison is made with other satellite-based estimates, but theoretical calculations using the discrete ordinate method suggest that over highly reflective surfaces (snow/ice, desert) the model, which accounts crudely for multiple reflection between the surface and clouds, may substantially overestimate the absorbed solar energy flux at the surface, especially when clouds are optically thick. The monthly surface shortwave irradiance fields produced for 1986 exhibit the main features characteristic of the earth's climate. As found in other studies, our values are generally higher than Esbensen and Kushnir's by as much as 80 W/sq m in the tropical oceans. A cloud parameter, defined as the difference between clear-sky and actual irradiances normalized to top-of-atmosphere clear-sky irradiance, is also examined. This parameter, minimally affected by sun zenith angle, is higher in the midlatitude regions of storm tracks than in the intertropical convergence zone (ITCZ), suggesting that, on average, the higher cloud coverage in midlatitudes is more effective at reducing surface shortwave irradiance than opaque, convective, yet sparser clouds in the ITCZ. Surface albedo estimates are realistic, generally not exceeding 0.06 in the ocean, as high as 0.9 in polar regions, and reaching 0.5 in the Sahara and Arabian deserts.

Non-lightlike ruled surfaces with constant curvatures in Minkowski 3-space

NASA Astrophysics Data System (ADS)

Ali, Ahmad Tawfik

We study the non-lightlike ruled surfaces in Minkowski 3-space with non-lightlike base curve c(s) =∫(αt + βn + γb)ds, where t, n, b are the tangent, principal normal and binormal vectors of an arbitrary timelike curve Γ(s). Some important results of flat, minimal, II-minimal and II-flat non-lightlike ruled surfaces are studied. Finally, the following interesting theorem is proved: the only non-zero constant mean curvature (CMC) non-lightlike ruled surface is developable timelike ruled surface generated by binormal vector.

10 CFR 20.1406 - Minimization of contamination.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 10 Energy 1 2013-01-01 2013-01-01 false Minimization of contamination. 20.1406 Section 20.1406 Energy NUCLEAR REGULATORY COMMISSION STANDARDS FOR PROTECTION AGAINST RADIATION Radiological Criteria for... subsurface, in accordance with the existing radiation protection requirements in subpart B and radiological...

10 CFR 20.1406 - Minimization of contamination.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 10 Energy 1 2014-01-01 2014-01-01 false Minimization of contamination. 20.1406 Section 20.1406 Energy NUCLEAR REGULATORY COMMISSION STANDARDS FOR PROTECTION AGAINST RADIATION Radiological Criteria for... subsurface, in accordance with the existing radiation protection requirements in subpart B and radiological...

A population-based evolutionary search approach to the multiple minima problem in de novo protein structure prediction

PubMed Central

2013-01-01

Background Elucidating the native structure of a protein molecule from its sequence of amino acids, a problem known as de novo structure prediction, is a long standing challenge in computational structural biology. Difficulties in silico arise due to the high dimensionality of the protein conformational space and the ruggedness of the associated energy surface. The issue of multiple minima is a particularly troublesome hallmark of energy surfaces probed with current energy functions. In contrast to the true energy surface, these surfaces are weakly-funneled and rich in comparably deep minima populated by non-native structures. For this reason, many algorithms seek to be inclusive and obtain a broad view of the low-energy regions through an ensemble of low-energy (decoy) conformations. Conformational diversity in this ensemble is key to increasing the likelihood that the native structure has been captured. Methods We propose an evolutionary search approach to address the multiple-minima problem in decoy sampling for de novo structure prediction. Two population-based evolutionary search algorithms are presented that follow the basic approach of treating conformations as individuals in an evolving population. Coarse graining and molecular fragment replacement are used to efficiently obtain protein-like child conformations from parents. Potential energy is used both to bias parent selection and determine which subset of parents and children will be retained in the evolving population. The effect on the decoy ensemble of sampling minima directly is measured by additionally mapping a conformation to its nearest local minimum before considering it for retainment. The resulting memetic algorithm thus evolves not just a population of conformations but a population of local minima. Results and conclusions Results show that both algorithms are effective in terms of sampling conformations in proximity of the known native structure. The additional minimization is shown to be key to enhancing sampling capability and obtaining a diverse ensemble of decoy conformations, circumventing premature convergence to sub-optimal regions in the conformational space, and approaching the native structure with proximity that is comparable to state-of-the-art decoy sampling methods. The results are shown to be robust and valid when using two representative state-of-the-art coarse-grained energy functions. PMID:24565020

Minimizing energy dissipation of matrix multiplication kernel on Virtex-II

NASA Astrophysics Data System (ADS)

Choi, Seonil; Prasanna, Viktor K.; Jang, Ju-wook

2002-07-01

In this paper, we develop energy-efficient designs for matrix multiplication on FPGAs. To analyze the energy dissipation, we develop a high-level model using domain-specific modeling techniques. In this model, we identify architecture parameters that significantly affect the total energy (system-wide energy) dissipation. Then, we explore design trade-offs by varying these parameters to minimize the system-wide energy. For matrix multiplication, we consider a uniprocessor architecture and a linear array architecture to develop energy-efficient designs. For the uniprocessor architecture, the cache size is a parameter that affects the I/O complexity and the system-wide energy. For the linear array architecture, the amount of storage per processing element is a parameter affecting the system-wide energy. By using maximum amount of storage per processing element and minimum number of multipliers, we obtain a design that minimizes the system-wide energy. We develop several energy-efficient designs for matrix multiplication. For example, for 6×6 matrix multiplication, energy savings of upto 52% for the uniprocessor architecture and 36% for the linear arrary architecture is achieved over an optimized library for Virtex-II FPGA from Xilinx.

Method of manufacturing large dish reflectors for a solar concentrator apparatus

DOEpatents

Angel, Roger P [Tucson, AZ; Olbert, Blain H [Tucson, AZ

2011-12-27

A method of manufacturing monolithic glass reflectors for concentrating sunlight in a solar energy system is disclosed. The method of manufacturing allows large monolithic glass reflectors to be made from float glass in order to realize significant cost savings on the total system cost for a solar energy system. The method of manufacture includes steps of heating a sheet of float glass positioned over a concave mold until the sheet of glass sags and stretches to conform to the shape of the mold. The edges of the dish-shaped glass are rolled for structural stiffening around the periphery. The dish-shaped glass is then silvered to create a dish-shaped mirror that reflects solar radiation to a focus. The surface of the mold that contacts the float glass preferably has a grooved surface profile comprising a plurality of cusps and concave valleys. This grooved profile minimizes the contact area and marring of the specular glass surface, reduces parasitic heat transfer into the mold and increases mold lifetime. The disclosed method of manufacture is capable of high production rates sufficiently fast to accommodate the output of a conventional float glass production line so that monolithic glass reflectors can be produced as quickly as a float glass production can make sheets of float glass to be used in the process.

Selective Removal of Demineralization Using Near Infrared Cross Polarization Reflectance and a Carbon Dioxide Laser.

PubMed

Chan, Kenneth H; Fried, Daniel

2012-02-09

Lasers can ablate/remove tissue in a non-contact mode of operation and a pulsed laser beam does not interfere with the ability to image the tooth surface, therefore lasers are ideally suited for integration with imaging devices for image-guided ablation. Laser energy can be rapidly and efficiently delivered to tooth surfaces using a digitally controlled laser beam scanning system for precise and selective laser ablation with minimal loss of healthy tissues. Under the appropriate irradiation conditions such laser energy can induce beneficial chemical and morphological changes in the walls of the drilled cavity that can increase resistance to further dental decay and produce surfaces with enhanced adhesive properties to restorative materials. Previous studies have shown that images acquired using near-IR transillumination, optical coherence tomography and fluorescence can be used to guide the laser for selective removal of demineralized enamel. Recent studies have shown that NIR reflectance measurements at 1470-nm can be used to obtain images of enamel demineralization with very high contrast. The purpose of this study was to demonstrate that image guided ablation of occlusal lesions can be successfully carried out using a NIR reflectance imaging system coupled with a carbon dioxide laser operating at 9.3-μm with high pulse repetition rates.

Robust and Drain Resistant Lubricated Omniphobic Fabrics

NASA Astrophysics Data System (ADS)

Kido, Cassidee; Damle, Viraj; Sun, Xiaoda; Roopesh, Ajay; Doudrick, Kyle; Rykaczewski, Konrad

2014-11-01

The implications of omniphobic fabrics range from stainproof clothing to civilian and military protection from chemical weapons. The challenge comes in developing a product that remains effective in repelling droplets of liquids with a wide range of surface tensions even after being subjected to various stimuli imposed by human use. Omniphobic fabrics can be made by infusing hydrophobic nanoparticle coated fibers with a low surface energy lubricant. These types of lubricant impregnated surfaces can shed large deposited droplets as well as condensed microdroplets of variety of low surface tension liquids. However, here we show that lubricated omniphobic fabrics can easily lose their properties due to degradation of the nanostructure coating or drainage of the lubricant upon contact with a porous surface. We also demonstrate that this issue can be resolved with use of cross-linked polymer coated fibers that are swollen with the lubricant. Use of flexible polymers avoids structure degradation due to fabric deformation, while swelling of the polymer with lubricant minimizes lubricant drainage upon contact maintaining the omniphobic characteristics of the fabric. KR acknowledges startup funding from ASU and collaborative effort with Dr. Tim Burgin and James R. Lee from Naval Surface Warfare Center Dahlgren Division.

On the Minimal Length Uncertainty Relation and the Foundations of String Theory

DOE PAGES

Chang, Lay Nam; Lewis, Zachary; Minic, Djordje; ...

2011-01-01

We review our work on the minimal length uncertainty relation as suggested by perturbative string theory. We discuss simple phenomenological implications of the minimal length uncertainty relation and then argue that the combination of the principles of quantum theory and general relativity allow for a dynamical energy-momentum space. We discuss the implication of this for the problem of vacuum energy and the foundations of nonperturbative string theory.

The electro-structural behaviour of yarn-like carbon nanotube fibres immersed in organic liquids

NASA Astrophysics Data System (ADS)

Terrones, Jeronimo; Windle, Alan H.; Elliott, James A.

2014-10-01

Yarn-like carbon nanotube (CNT) fibres are a hierarchically-structured material with a variety of promising applications such as high performance composites, sensors and actuators, smart textiles, and energy storage and transmission. However, in order to fully realize these possibilities, a more detailed understanding of their interactions with the environment is required. In this work, we describe a simplified representation of the hierarchical structure of the fibres from which several mathematical models are constructed to explain electro-structural interactions of fibres with organic liquids. A balance between the elastic and surface energies of the CNT bundle network in different media allows the determination of the maximum lengths that open junctions can sustain before collapsing to minimize the surface energy. This characteristic length correlates well with the increase of fibre resistance upon immersion in organic liquids. We also study the effect of charge accumulation in open interbundle junctions and derive expressions to describe experimental data on the non-ohmic electrical behaviour of fibres immersed in polar liquids. Our analyses suggest that the non-ohmic behaviour is caused by progressively shorter junctions collapsing as the voltage is increased. Since our models are not based on any property unique to carbon nanotubes, they should also be useful to describe other hierarchical structures.

Forces, energetics, and dynamics of conjugated-carbon ring tethers adhered to CNTs: a computational investigation.

PubMed

Filla, Nicholas; Ramasamy, Ramaraja; Wang, Xianqiao

2018-04-25

The strength and nature of the interactions between carbon nanotubes (CNTs) and molecular tethers plays a vital role in technology such as CNT-enzyme sensors. Tethers that attach noncovalently to CNTs are ideal for retaining the electrical properties of the CNTs since they do not degrade the CNT surface and effect its electrical conductivity. However, leaching due to weak CNT-tether attachment is very common when using noncovalent tethers, and this has limited their use in commercial products including biosensors. Thus, understanding the fundamental mechanics governing the strength of CNT-tether adhesion is crucial for the design of highly sensitive, viable sensors. Here, we computationally investigate the adhesion strength of CNT-tether complexes with 8 different tethering molecules designed to adhere noncovalently to the CNT surface. We study the effects of CNT diameter, CNT chirality, and the size/geometry of the tethering molecule on the adhesion energy and force. Our results show an asymptotic relationship between adhesion strength and CNT diameter. Calculations show that noncovalent tethers tested here can reach adhesion forces and energies that are up to 21% and 54% of the strength of the carbon-carbon single bond force and bond energy respectively. We anticipate our results will help guide CNT-enzyme sensor design to produce sensors with high sensitivity and minimal leaching.

Global optimization of additive potential energy functions: Predicting binary Lennard-Jones clusters

NASA Astrophysics Data System (ADS)

Kolossváry, István; Bowers, Kevin J.

2010-11-01

We present a method for minimizing additive potential-energy functions. Our hidden-force algorithm can be described as an intricate multiplayer tug-of-war game in which teams try to break an impasse by randomly assigning some players to drop their ropes while the others are still tugging until a partial impasse is reached, then, instructing the dropouts to resume tugging, for all teams to come to a new overall impasse. Utilizing our algorithm in a non-Markovian parallel Monte Carlo search, we found 17 new putative global minima for binary Lennard-Jones clusters in the size range of 90-100 particles. The method is efficient enough that an unbiased search was possible; no potential-energy surface symmetries were exploited. All new minima are comprised of three nested polyicosahedral or polytetrahedral shells when viewed as a nested set of Connolly surfaces (though the shell structure has previously gone unscrutinized, known minima are often qualitatively similar). Unlike known minima, in which the outer and inner shells are comprised of the larger and smaller atoms, respectively, in 13 of the new minima, the atoms are not as clearly separated by size. Furthermore, while some known minima have inner shells stabilized by larger atoms, four of the new minima have outer shells stabilized by smaller atoms.

Theoretical study of the interaction of N/sub 2/ with water molecules. (H/sub 2/O)/sub n/:N/sub 2/, n = 1--8

DOE Office of Scientific and Technical Information (OSTI.GOV)

Curtiss, L.A.; Eisgruber, C.L.

1984-03-01

Ab initio molecular orbital calculations including correlation energy have been carried out on the interaction of a single H/sub 2/O molecule with N/sub 2/. The potential energy surface for H/sub 2/O:N/sub 2/ is found to have a minimum corresponding to a HOH xxx N/sub 2/ structure with a weak (<2 kcal mol/sup -1/) hydrogen bond. A second, less stable, configuration corresponding to a H/sub 2/O xxx N/sub 2/ structure with N/sub 2/ bonded side on to the oxygen of H/sub 2/O was found to be either a minimum or a saddle point in the potential energy surface depending on themore » level of calculation. The minimal STO-3G basis set was used to investigate the interaction of up to eight H/sub 2/O molecules with N/sub 2/. Two types of clusters, one containing only HOH xxx N/sub 2/ interactions and the other containing both HOH xxxN/sub 2/ and H/sub 2/O xxx N/sub 2/ interactions, were investigated for (N/sub 2/:(H/sub 2/O)/sub n/, n = 2--8).« less

Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D).

PubMed

van de Streek, Jacco; Neumann, Marcus A

2014-12-01

In 2010 we energy-minimized 225 high-quality single-crystal (SX) structures with dispersion-corrected density functional theory (DFT-D) to establish a quantitative benchmark. For the current paper, 215 organic crystal structures determined from X-ray powder diffraction (XRPD) data and published in an IUCr journal were energy-minimized with DFT-D and compared to the SX benchmark. The on average slightly less accurate atomic coordinates of XRPD structures do lead to systematically higher root mean square Cartesian displacement (RMSCD) values upon energy minimization than for SX structures, but the RMSCD value is still a good indicator for the detection of structures that deserve a closer look. The upper RMSCD limit for a correct structure must be increased from 0.25 Å for SX structures to 0.35 Å for XRPD structures; the grey area must be extended from 0.30 to 0.40 Å. Based on the energy minimizations, three structures are re-refined to give more precise atomic coordinates. For six structures our calculations provide the missing positions for the H atoms, for five structures they provide corrected positions for some H atoms. Seven crystal structures showed a minor error for a non-H atom. For five structures the energy minimizations suggest a higher space-group symmetry. For the 225 SX structures, the only deviations observed upon energy minimization were three minor H-atom related issues. Preferred orientation is the most important cause of problems. A preferred-orientation correction is the only correction where the experimental data are modified to fit the model. We conclude that molecular crystal structures determined from powder diffraction data that are published in IUCr journals are of high quality, with less than 4% containing an error in a non-H atom.

Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D)

PubMed Central

van de Streek, Jacco; Neumann, Marcus A.

2014-01-01

In 2010 we energy-minimized 225 high-quality single-crystal (SX) structures with dispersion-corrected density functional theory (DFT-D) to establish a quantitative benchmark. For the current paper, 215 organic crystal structures determined from X-ray powder diffraction (XRPD) data and published in an IUCr journal were energy-minimized with DFT-D and compared to the SX benchmark. The on average slightly less accurate atomic coordinates of XRPD structures do lead to systematically higher root mean square Cartesian displacement (RMSCD) values upon energy minimization than for SX structures, but the RMSCD value is still a good indicator for the detection of structures that deserve a closer look. The upper RMSCD limit for a correct structure must be increased from 0.25 Å for SX structures to 0.35 Å for XRPD structures; the grey area must be extended from 0.30 to 0.40 Å. Based on the energy minimizations, three structures are re-refined to give more precise atomic coordinates. For six structures our calculations provide the missing positions for the H atoms, for five structures they provide corrected positions for some H atoms. Seven crystal structures showed a minor error for a non-H atom. For five structures the energy minimizations suggest a higher space-group symmetry. For the 225 SX structures, the only deviations observed upon energy minimization were three minor H-atom related issues. Preferred orientation is the most important cause of problems. A preferred-orientation correction is the only correction where the experimental data are modified to fit the model. We conclude that molecular crystal structures determined from powder diffraction data that are published in IUCr journals are of high quality, with less than 4% containing an error in a non-H atom. PMID:25449625

METRIC model for the estimation and mapping of evapotranspiration in a super intensive olive orchard in Southern Portugal

NASA Astrophysics Data System (ADS)

Pôças, Isabel; Nogueira, António; Paço, Teresa A.; Sousa, Adélia; Valente, Fernanda; Silvestre, José; Andrade, José A.; Santos, Francisco L.; Pereira, Luís S.; Allen, Richard G.

2013-04-01

Satellite-based surface energy balance models have been successfully applied to estimate and map evapotranspiration (ET). The METRICtm model, Mapping EvapoTranspiration at high Resolution using Internalized Calibration, is one of such models. METRIC has been widely used over an extensive range of vegetation types and applications, mostly focusing annual crops. In the current study, the single-layer-blended METRIC model was applied to Landsat5 TM and Landsat7 ETM+ images to produce estimates of evapotranspiration (ET) in a super intensive olive orchard in Southern Portugal. In sparse woody canopies as in olive orchards, some adjustments in METRIC application related to the estimation of vegetation temperature and of momentum roughness length and sensible heat flux (H) for tall vegetation must be considered. To minimize biases in H estimates due to uncertainties in the definition of momentum roughness length, the Perrier function based on leaf area index and tree canopy architecture, associated with an adjusted estimation of crop height, was used to obtain momentum roughness length estimates. Additionally, to minimize the biases in surface temperature simulations, due to soil and shadow effects, the computation of radiometric temperature considered a three-source condition, where Ts=fcTc+fshadowTshadow+fsunlitTsunlit. As such, the surface temperature (Ts), derived from the thermal band of the Landsat images, integrates the temperature of the canopy (Tc), the temperature of the shaded ground surface (Tshadow), and the temperature of the sunlit ground surface (Tsunlit), according to the relative fraction of vegetation (fc), shadow (fshadow) and sunlit (fsunlit) ground surface, respectively. As the sunlit canopies are the primary source of energy exchange, the effective temperature for the canopy was estimated by solving the three-source condition equation for Tc. To evaluate METRIC performance to estimate ET over the olive grove, several parameters derived from the algorithm were tested against data collected in the field, including eddy covariance ET, surface temperature over the canopy and soil temperature in shaded and sunlit conditions. Additionally, the results were also compared with results published in the literature. The information obtained so far revealed very interesting perspectives for the use of METRIC in the estimation and mapping of ET in super intensive olive orchards. Thereby, this approach might constitute a useful tool towards the improvement of the efficiency of irrigation water management in this crop. The study described is still under way, and thus further applications of METRIC algorithm to a larger number of images and to olive groves with different tree density are planned.

Homogeneous near surface activity distribution by double energy activation for TLA

NASA Astrophysics Data System (ADS)

Takács, S.; Ditrói, F.; Tárkányi, F.

2007-10-01

Thin layer activation (TLA) is a versatile tool for activating thin surface layers in order to study real-time the surface loss by wear, corrosion or erosion processes of the activated parts, without disassembling or stopping running mechanical structures or equipment. The research problem is the determination of the irradiation parameters to produce point-like or large area optimal activity-depth distribution in the sample. Different activity-depth profiles can be produced depending on the type of the investigated material and the nuclear reaction used. To produce activity that is independent of the depth up to a certain depth is desirable when the material removed from the surface by wear, corrosion or erosion can be collected completely. By applying dual energy irradiation the thickness of this quasi-constant activity layer can be increased or the deviation of the activity distribution from a constant value can be minimized. In the main, parts made of metals and alloys are suitable for direct activation, but by using secondary particle implantation the wear of other materials can also be studied in a surface range a few micrometers thick. In most practical cases activation of a point-like spot (several mm2) is enough to monitor the wear, corrosion or erosion, but for special problems relatively large surfaces areas of complicated spatial geometry need to be activated uniformly. Two ways are available for fulfilling this task, (1) production of large area beam spot or scanning the beam over the surface in question from the accelerator side, or (2) a programmed 3D movement of the sample from the target side. Taking into account the large variability of tasks occurring in practice, the latter method was chosen as the routine solution in our cyclotron laboratory.

A Comprehensive Docking and MM/GBSA Rescoring Study of Ligand Recognition upon Binding Antithrombin

DOE PAGES

Zhang, Xiaohua; Perez-Sanchez, Horacio; C. Lightstone, Felice

2017-04-06

A high-throughput virtual screening pipeline has been extended from single energetically minimized structure Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) rescoring to ensemble-average MM/GBSA rescoring. The correlation coefficient (R2) of calculated and experimental binding free energies for a series of antithrombin ligands has been improved from 0.36 to 0.69 when switching from the single-structure MM/GBSA rescoring to ensemble-average one. The electrostatic interactions in both solute and solvent are identified to play an important role in determining the binding free energy after the decomposition of the calculated binding free energy. Furthermore, the increasing negative charge of the compounds provides a more favorablemore » electrostatic energy change but creates a higher penalty for the solvation free energy. Such a penalty is compensated by the electrostatic energy change, which results in a better binding affinity. A highly hydrophobic ligand is determined by the docking program to be a non-specific binder. Finally, these results have demonstrated that it is very important to keep a few top poses for rescoring, if the binding is non-specific or the binding mode is not well determined by the docking calculation.« less

Fabrication and Testing of a Thin-Film Heat Flux Sensor for a Stirling Convertor

NASA Technical Reports Server (NTRS)

Wilson, Scott D.; Fralick, Gustave; Wrbanek, John; Sayir, Ali

2009-01-01

The NASA Glenn Research Center (GRC) has been testing high efficiency free-piston Stirling convertors for potential use in radioisotope power systems since 1999. Stirling convertors are being operated for many years to demonstrate a radioisotope power system capable of providing reliable power for potential multi-year missions. Techniques used to monitor the convertors for change in performance include measurements of temperature, pressure, energy addition, and energy rejection. Micro-porous bulk insulation is used in the Stirling convertor test set up to minimize the loss of thermal energy from the electric heat source to the environment. The insulation is characterized before extended operation, enabling correlation of the net thermal energy addition to the convertor. Aging microporous bulk insulation changes insulation efficiency, introducing errors in the correlation for net thermal energy addition. A thin-mm heat flux sensor was designed and fabricated to directly measure the net thermal energy addition to the Stirling convertor. The fabrication techniques include slip casting and using Physical Vapor Deposition (PVD). One micron thick noble metal thermocouples measure temperature on the surface of an Alumina ceramic disc and heat flux is calculated. Fabrication, integration, and test results of a thin film heat flux sensor are presented.

Fabrication and Testing of a Thin-Film Heat Flux Sensor for a Stirling Convertor

NASA Technical Reports Server (NTRS)

Wilson, Scott D.; Fralick, Gus c.; Wrbanek, John D.; Sayir, Ali

2010-01-01

The NASA Glenn Research Center (GRC) has been testing high-efficiency free-piston Stirling convertors for potential use in radioisotope power systems since 1999. Stirling convertors are being operated for many years to demonstrate a radioisotope power system capable of providing reliable power for potential multiyear missions. Techniques used to monitor the convertors for change in performance include measurements of temperature, pressure, energy addition, and energy rejection. Micro-porous bulk insulation is used in the Stirling convertor test setup to minimize the loss of thermal energy from the electric heat source to the environment. The insulation is characterized before extended operation, enabling correlation of the net thermal energy addition to the convertor. Aging micro-porous bulk insulation changes insulation efficiency, introducing errors in the correlation for net thermal energy addition. A thin-film heat flux sensor was designed and fabricated to directly measure the net thermal energy addition to the Stirling convertor. The fabrication techniques include slipcasting and using Physical Vapor Deposition (PVD). One-micron-thick noble metal thermocouples measure temperature on the surface of an alumina ceramic disk and heat flux is calculated. Fabrication, integration, and test results of a thin-film heat flux sensor are presented.

A Comprehensive Docking and MM/GBSA Rescoring Study of Ligand Recognition upon Binding Antithrombin

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Xiaohua; Perez-Sanchez, Horacio; C. Lightstone, Felice

A high-throughput virtual screening pipeline has been extended from single energetically minimized structure Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) rescoring to ensemble-average MM/GBSA rescoring. The correlation coefficient (R2) of calculated and experimental binding free energies for a series of antithrombin ligands has been improved from 0.36 to 0.69 when switching from the single-structure MM/GBSA rescoring to ensemble-average one. The electrostatic interactions in both solute and solvent are identified to play an important role in determining the binding free energy after the decomposition of the calculated binding free energy. Furthermore, the increasing negative charge of the compounds provides a more favorablemore » electrostatic energy change but creates a higher penalty for the solvation free energy. Such a penalty is compensated by the electrostatic energy change, which results in a better binding affinity. A highly hydrophobic ligand is determined by the docking program to be a non-specific binder. Finally, these results have demonstrated that it is very important to keep a few top poses for rescoring, if the binding is non-specific or the binding mode is not well determined by the docking calculation.« less

Minimal area surfaces dual to Wilson loops and the Mathieu equation

DOE PAGES

Huang, Changyu; He, Yifei; Kruczenski, Martin

2016-08-11

The AdS/CFT correspondence relates Wilson loops in N=4 SYM to minimal area surfaces in AdS 5 × S 5 space. Recently, a new approach to study minimal area surfaces in AdS 3 c AdS 5 was discussed based on a Schroedinger equation with a periodic potential determined by the Schwarzian derivative of the shape of the Wilson loop. Here we use the Mathieu equation, a standard example of a periodic potential, to obtain a class of Wilson loops such that the area of the dual minimal area surface can be computed analytically in terms of eigenvalues of such equation. Asmore » opposed to previous examples, these minimal surfaces have an umbilical point (where the principal curvatures are equal) and are invariant under λ-deformations. In various limits they reduce to the single and multiple wound circular Wilson loop and to the regular light-like polygons studied by Alday and Maldacena. In this last limit, the periodic potential becomes a series of deep wells each related to a light-like segment. Small corrections are described by a tight-binding approximation. In the circular limit they are well approximated by an expansion developed by A. Dekel. In the particular case of no umbilical points they reduce to a previous solution proposed by J. Toledo. The construction works both in Euclidean and Minkowski signature of AdS 3.« less

10 CFR 20.1406 - Minimization of contamination.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 10 Energy 1 2012-01-01 2012-01-01 false Minimization of contamination. 20.1406 Section 20.1406 Energy NUCLEAR REGULATORY COMMISSION STANDARDS FOR PROTECTION AGAINST RADIATION Radiological Criteria for..., including the subsurface, in accordance with the existing radiation protection requirements in Subpart B and...

Finite Element Analysis in Concurrent Processing: Computational Issues

NASA Technical Reports Server (NTRS)

Sobieszczanski-Sobieski, Jaroslaw; Watson, Brian; Vanderplaats, Garrett

2004-01-01

The purpose of this research is to investigate the potential application of new methods for solving large-scale static structural problems on concurrent computers. It is well known that traditional single-processor computational speed will be limited by inherent physical limits. The only path to achieve higher computational speeds lies through concurrent processing. Traditional factorization solution methods for sparse matrices are ill suited for concurrent processing because the null entries get filled, leading to high communication and memory requirements. The research reported herein investigates alternatives to factorization that promise a greater potential to achieve high concurrent computing efficiency. Two methods, and their variants, based on direct energy minimization are studied: a) minimization of the strain energy using the displacement method formulation; b) constrained minimization of the complementary strain energy using the force method formulation. Initial results indicated that in the context of the direct energy minimization the displacement formulation experienced convergence and accuracy difficulties while the force formulation showed promising potential.

Optimized retrograde cerebral perfusion reduces ischemic energy depletion.

PubMed

Oda, Teiji; Kimura, Tetsuhiro; Ogata, Yoshitaka; Fujise, Yutaka

2004-01-01

It has been reported that retrograde cerebral perfusion (RCP) provides minimal capillary flow; however, the extent to which RCP can provide aerobic metabolic support is unknown. We evaluated whether perfusate composition optimization for RCP would preserve brain energy metabolism during hypothermic circulatory arrest (HCA) at 20 degrees C in rats. Three types of perfusates were prepared: hemoglobin-free saline, rat red blood cells, and artificial blood substitute (liposome-encapsulated hemoglobin); perfusates were made hypertonic, cooled to 20 degrees C, and oxygenated and CO(2) was administered (pH-stat management). Circulatory arrest was induced in 24 pH-stat-ventilated Wistar rats that had been surface cooled to 20 degrees C; 18 were assigned to the RCP group in which one of the three ( n = 6 each) perfusates was administered via the maxillary vein, and 6 received no perfusion. In two similarly surface-cooled rats (controls), brains were excised when the temperature reached 20 degrees C. After 20 min of RCP or HCA, brains were excised and immediately frozen; brain high-energy phosphates, adenosine, and water content were measured. The liposome-encapsulated hemoglobin perfusate preserved levels of brain tissue adenosine triphosphates and energy charge, but not significantly better than rat red blood cells. Both maintained significantly higher levels than perfusion with oxygenated saline or hypothermic circulatory arrest alone ( P = 0.0419-0.0001), under which regimes high-energy phosphates and energy charge declined to similar low values. RCP with hypertonic solution prevented brain edema. RCP with optimized composition perfusate (pH-stat, hypertonic rat red blood cells or liposome-encapsulated hemoglobin) reduced ischemic energy depletion during 20 min of HCA at 20 degrees C in rats.

Life cycle assessment of domestic and agricultural rainwater harvesting systems.

PubMed

Ghimire, Santosh R; Johnston, John M; Ingwersen, Wesley W; Hawkins, Troy R

2014-04-01

To further understanding of the environmental implications of rainwater harvesting and its water savings potential relative to conventional U.S. water delivery infrastructure, we present a method to perform life cycle assessment of domestic rainwater harvesting (DRWH) and agricultural rainwater harvesting (ARWH) systems. We also summarize the design aspects of DRWH and ARWH systems adapted to the Back Creek watershed, Virginia. The baseline design reveals that the pump and pumping electricity are the main components of DRWH and ARWH impacts. For nonpotable uses, the minimal design of DRWH (with shortened distribution distance and no pump) outperforms municipal drinking water in all environmental impact categories except ecotoxicity. The minimal design of ARWH outperforms well water in all impact categories. In terms of watershed sustainability, the two minimal designs reduced environmental impacts, from 58% to 78% energy use and 67% to 88% human health criteria pollutants, as well as avoiding up to 20% blue water (surface/groundwater) losses, compared to municipal drinking water and well water. We address potential environmental and human health impacts of urban and rural RWH systems in the region. The Building for Environmental and Economic Sustainability (BEES) model-based life cycle inventory data were used for this study.

Efficient minimization of multipole electrostatic potentials in torsion space

PubMed Central

Bodmer, Nicholas K.

2018-01-01

The development of models of macromolecular electrostatics capable of delivering improved fidelity to quantum mechanical calculations is an active field of research in computational chemistry. Most molecular force field development takes place in the context of models with full Cartesian coordinate degrees of freedom. Nevertheless, a number of macromolecular modeling programs use a reduced set of conformational variables limited to rotatable bonds. Efficient algorithms for minimizing the energies of macromolecular systems with torsional degrees of freedom have been developed with the assumption that all atom-atom interaction potentials are isotropic. We describe novel modifications to address the anisotropy of higher order multipole terms while retaining the efficiency of these approaches. In addition, we present a treatment for obtaining derivatives of atom-centered tensors with respect to torsional degrees of freedom. We apply these results to enable minimization of the Amoeba multipole electrostatics potential in a system with torsional degrees of freedom, and validate the correctness of the gradients by comparison to finite difference approximations. In the interest of enabling a complete model of electrostatics with implicit treatment of solvent-mediated effects, we also derive expressions for the derivative of solvent accessible surface area with respect to torsional degrees of freedom. PMID:29641557

Planetary Surface Analysis Using Fast Laser Spectroscopic Techniques: Combined Microscopic Raman, LIBS, and Fluorescence Spectroscopy

NASA Astrophysics Data System (ADS)

Blacksberg, J.; Rossman, G. R.; Maruyama, Y.; Charbon, E.

2011-12-01

In situ exploration of planetary surfaces has to date required multiple techniques that, when used together, yield important information about their formation histories and evolution. We present a time-resolved laser spectroscopic technique that could potentially collect complementary sets of data providing information on mineral structure, composition, and hydration state. Using a picosecond-scale pulsed laser and a fast time-resolved detector we can simultaneously collect spectra from Raman, Laser Induced Breakdown Spectroscopy (LIBS), and fluorescence emissions that are separated in time due to the unique decay times of each process. The use of a laser with high rep rate (40 KHz) and low pulse energy (1 μJ/pulse) allows us to rapidly collect high signal to noise Raman spectra while minimizing sample damage. Increasing the pulse energy by about an order of magnitude creates a microscopic plasma near the surface and enables the collection of LIBS spectra at an unusually high rep rate and low pulse energy. Simultaneously, broader fluorescence peaks can be detected with lifetimes varying from nanosecond to microsecond. We will present Raman, LIBS, and fluorescence spectra obtained on natural mineral samples such as sulfates, clays, pyroxenes and carbonates that are of interest for Mars mineralogy. We demonstrate this technique using a photocathode-based streak camera detector as well as a newly-developed solid state Single Photon Avalanche Diode (SPAD) sensor array based on Complementary Metal-Oxide Semiconductor (CMOS) technology. We will discuss the impact of system design and detector choice on science return of a potential planetary surface mission, with a specific focus on size, weight, power, and complexity. The research described here was carried out at the Jet Propulsion Laboratory, California Institute of Technology, under a contract with the National Aeronautics and Space Administration (NASA).

Multifunctional landscapes: Site characterization and field-scale design to incorporate biomass production into an agricultural system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ssegane, Herbert; Negri, M. Cristina; Quinn, John

Current and future demand for food, feed, fiber, and energy require novel approaches to land management, which demands that multifunctional landscapes are created to integrate various ecosystem functions into a sustainable land use. We developed an approach to design such landscapes at a field scale to minimize concerns of land use change, water quality, and greenhouse gas emissions associated with production of food and bioenergy. This study leverages concepts of nutrient recovery and phytoremediation to place bioenergy crops on the landscape to recover nutrients released to watersheds by commodity crops. Crop placement is determined by evaluating spatial variability of: 1)more » soils, 2) surface flow pathways, 3) shallow groundwater flow gradients, 4) subsurface nitrate concentrations, and 5) primary crop yield. A 0.8 ha bioenergy buffer was designed within a 6.5 ha field to intercept concentrated surface flow, capture and use nitrate leachate, and minimize use of productive areas. Denitrification-Decomposition (DNDC) simulations show that on average, a switchgrass (Panicum Virgatum L.) or willow (Salix spp.) buffer within this catchment according to this design could reduce annual leached NO3 by 61 or 59% and N2O emission by 5.5 or 10.8%, respectively, produce 8.7 or 9.7 Mg ha-1 of biomass respectively, and displace 6.7 Mg ha-1 of corn (Zea mays L.) grain. Therefore, placement of bioenergy crops has the potential to increase environmental sustainability when the pairing of location and crop type result in minimal disruption of current food production systems and provides additional environmental benefits.« less

An enhanced computational method for age-at-death estimation based on the pubic symphysis using 3D laser scans and thin plate splines.

PubMed

Stoyanova, Detelina; Algee-Hewitt, Bridget F B; Slice, Dennis E

2015-11-01

The pubic symphysis is frequently used to estimate age-at-death from the adult skeleton. Assessment methods require the visual comparison of the bone morphology against age-informative characteristics that represent a series of phases. Age-at-death is then estimated from the age-range previously associated with the chosen phase. While easily executed, the "morphoscopic" process of feature-scoring and bone-to-phase-matching is known to be subjective. Studies of method and practitioner error demonstrate a need for alternative tools to quantify age-progressive change in the pubic symphysis. This article proposes a more objective, quantitative method that analyzes three-dimensional (3D) surface scans of the pubic symphysis using a thin plate spline algorithm (TPS). This algorithm models the bending of a flat plane to approximately match the surface of the bone and minimizes the bending energy required for this transformation. Known age-at-death and bending energy were used to construct a linear model to predict age from observed bending energy. This approach is tested with scans from 44 documented white male skeletons and 12 casts. The results of the surface analysis show a significant association (regression p-value = 0.0002 and coefficient of determination = 0.2270) between the minimum bending energy and age-at-death, with a root mean square error of ≈19 years. This TPS method yields estimates comparable to established methods but offers a fully integrated, objective and quantitative framework of analysis and has potential for use in archaeological and forensic casework. © 2015 Wiley Periodicals, Inc.

Evolving faceted surfaces: From continuum modeling, to geometric simulation, to mean-field theory

NASA Astrophysics Data System (ADS)

Norris, Scott A.

We first consider the directional solidification, in two dimensions, of a dilute binary alloy having a large anisotropy of surface energy, where the sample is pulled in a high-energy direction such that the planar state is thermodynamically prohibited. Analyses including reduction of dynamics, matched asymptotic analysis, and energy minimization are used to show that the interface assumes a faceted profile with small wavelength. Questions on stability and other dynamic behavior lead to the derivation of a facet-velocity law. This shows the that faceted steady solutions are stable in the absence of constitutional supercooling, while in its presence, coarsening replaces cell formation as the mechanism of instability. We next proceed to introduce a computational-geometry tool which, given a facet-velocity law, performs large-scale simulations of fully-faceted coarsening surfaces, first in the special case with only three allowed facet orientations (threefold symmetry), and then for arbitrary surfaces. Topological events including coarsening are comprehensively considered, and are treated explicitly by our method using both a priori knowledge of event outcomes and a novel graph-rewriting algorithm. While careful attention must be paid to both non-unique topological events and the imposition of a discrete time-stepping scheme, the resulting method allows rapid simulation of large surfaces and easy extraction of statistical data. Example statistics are provided for the threefold case based on simulations totaling one million facets. Finally, a mean-field theory is developed for the scale-invariant length distributions observed during the coarsening of one-dimensional faceted surfaces. This theory closely follows the LSW theory of Ostwald ripening in two-phase systems, but the mechanism of coarsening in faceted surfaces requires the derivation of additional terms to model the coalescence of facets. The model is solved by the exponential distribution, but agreement with experiment is limited by the assumption that neighboring facet lengths are uncorrelated. However, the method concisely describes the essential processes operating in the scaling state, illuminates a clear path for future refinement, and offers a generic framework for the investigation of faceted surfaces evolving under arbitrary dynamics.

Hydraulic Analyses of Sni-A-Bar Creek and Selected Tributaries at Grain Valley, Jackson County, Missouri

USGS Publications Warehouse

Rydlund, Jr., Paul H.; Otero-Benitez, William; Heimann, David C.

2008-01-01

A study was done by the U.S. Geological Survey, in cooperation with the city of Grain Valley, Jackson County, Missouri, to simulate the hydraulic characteristics of Sni-A-Bar Creek and selected tributaries within the corporate limits. The 10-, 50-, 100-, and 500-year recurrence interval streamflows were simulated to determine potential backwater effects on the Sni-A-Bar Creek main stem and to delineate flood-plain boundaries on the tributaries. The water-surface profiles through the bridge structures within the model area indicated that backwater effects from the constrictions were not substantial. The water-surface profile of Sni-A-Bar Creek generated from the one- and two-dimensional models indicated that the Gateway Western Railroad structure provided the greatest amount of contraction of flow within the modeled area. The results at the location of the upstream face of the railroad structure indicated a change in water-surface elevation from 0.2 to 0.8 foot (corresponding to simulated 10-year and 500-year flood occurrences). Results from all analyses indicated minimal backwater effects as a result of an overall minimal energy grade line slope and velocity head along Sni-A-Bar Creek. The flood plains for the 100-year recurrence interval floods on the Sni-A-Bar tributaries were mapped to show the extent of inundated areas. The updated flooding characteristics will allow city managers to contrast changes in flood risk and zoning as determined through the National Flood Insurance Program.

The effect of cyclodextrin on both the agglomeration and the in vitro characteristics of drug loaded and targeted silica nanoparticles

NASA Astrophysics Data System (ADS)

Khattabi, Areen M.; Alqdeimat, Diala A.

2018-02-01

One of the problems in the use of nanoparticles (NPs) as carriers in drug delivery systems is their agglomeration which mainly appears due to their high surface energy. This results in formation of NPs with different sizes leading to differences in their distribution and bioavailability. The surface coating of NPs with certain compounds can be used to prevent or minimize this problem. In this study, the effect of cyclodextrin (CD) on the agglomeration state and hence on the in vitro characteristics of drug loaded and targeted silica NPs was investigated. A sample of NPs was loaded with anticancer agents, then modified with a long polymer, carboxymethyl-β-cyclodextrin (CM-β-CD) and folic acid (FA), respectively. Another sample was modified similarly but without CD. The surface modification was characterized using fourier transform infrared spectroscopy (FT-IR). The polydispersity (PD) was measured using dynamic light scattering (DLS) and was found to be smaller for CD modified NPs. The results of the in vitro drug release showed that the release rate from both samples exhibited similar pattern for the first 5 hours, however the rate was faster from CD modified NPs after 24 hours. The in vitro cell viability assay confirmed that CD modified NPs were about 30% more toxic to HeLa cells. These findings suggest that CD has a clear effect in minimizing the agglomeration of such modified silica NPs, accelerating their drug release rate and enhancing their targeting effect.

Holographic Entanglement Entropy, SUSY & Calibrations

NASA Astrophysics Data System (ADS)

Colgáin, Eoin Ó.

2018-01-01

Holographic calculations of entanglement entropy boil down to identifying minimal surfaces in curved spacetimes. This generically entails solving second-order equations. For higher-dimensional AdS geometries, we demonstrate that supersymmetry and calibrations reduce the problem to first-order equations. We note that minimal surfaces corresponding to disks preserve supersymmetry, whereas strips do not.

KENNEDY SPACE CENTER, FLA. - Launch Pad 39A undergoes sandblasting of its metal structures and surfaces. Routine maintenance includes sandblasting and repainting as preventive means to minimize corrosion.

NASA Image and Video Library

2003-09-12

KENNEDY SPACE CENTER, FLA. - Launch Pad 39A undergoes sandblasting of its metal structures and surfaces. Routine maintenance includes sandblasting and repainting as preventive means to minimize corrosion.

Exploring the Effect of Climate Perturbations on Water Availability for Renewable Energy Development in the Indian Wells Valley, California

NASA Astrophysics Data System (ADS)

Rey, David M.

Energy and water are connected through the water-use cycle (e.g. obtaining, transporting, and treating water) and thermoelectric energy generation, which converts heat to electricity via steam-driven turbines. As the United States implements more renewable energy technologies, quantifying the relationships between energy, water, and land-surface impacts of these implementations will provide policy makers the strengths and weaknesses of different renewable energy options. In this study, a MODFLOW model of the Indian Wells Valley (IWV), in California, was developed to capture the water, energy, and land-surface impacts of potential proposed 1) solar, 2) wind, and 3) biofuel implementations. The model was calibrated to pre-existing groundwater head data from 1985 to present to develop a baseline model before running two-year predictive scenarios for photovoltaic (PV), concentrating solar power (CSP), wind, and biofuel implementations. Additionally, the baseline model was perturbed by decreasing mountain front recharge values by 5%, 10%, and 15%, simulating potential future system perturbations under a changing climate. These potential future conditions were used to re-run each implementation scenario. Implementation scenarios were developed based on population, typical energy use per person, existing land-use and land-cover type within the IWV, and previously published values for water use, surface-area use, and energy-generation potential for each renewable fuel type. The results indicate that the quantity of water needed, localized drawdown from pumping water to meet implementation demands, and generation efficiency are strongly controlled by the fuel type, as well as the energy generating technology and thermoelectric technologies implemented. Specifically, PV and wind-turbine (WT) implementations required less than 1% of the estimated annual aquifer recharge, while technologies such as biofuels and CSP, which rely on thermoelectric generation, ranged from 3% to 20%. As modeled groundwater elevations declined in the IWV, the net generation (i.e. energy produced - energy used) of each renewable energy implementation decreased due a higher energy cost for pumping groundwater. The loss in efficiency was minimal for PV and wind solutions, with maximum changes in the drawdown being less than 10 m; however, for CSP and biofuel implementations drawdowns over 50 m were observed at the pumping well, resulting in electrical generation efficiency losses between 4% and 50% over a two-year period. It was concluded that PV would be the best balance between water and land-use for the IWV, or other groundwater dependent Basin and Range settings. In areas with limited water resources but abundant available land for implementation, WT solutions would have the smallest hydrologic impact. The impact of renewable scenarios was highly variable across and within differing fuel types, with the potential for larger negative impacts under a changing climate in areas with no perennial surface water.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Grippo, Mark; Hayse, John W.; O’Connor, Ben L.

The cumulative impacts of utility-scale solar energy facilities on aquatic ecosystems in the Southwestern United States are of concern, considering the many existing regional anthropogenic stressors. We review the potential impacts of solar energy development on aquatic habitat and biota. The greatest potential for impacts is related to the loss, fragmentation, or prolonged drying of ephemeral water bodies and drainage networks resulting from the loss of desert washes within the construction footprint of the facility. Groundwater-dependent aquatic habitat may also be affected by operational groundwater withdrawal in the case of water-intensive solar technologies. Solar panels have also been found tomore » attract aquatic insects and waterbirds, potentially resulting in mortality. Avoiding construction activity near perennial and intermittent surface waters is the primary means of reducing impacts on aquatic habitats, followed by measures to minimize erosion, sedimentation, and contaminant inputs into waterways. Currently, significant data gaps make solar facility impact assessment and mitigation more difficult. Examples include the need for more regional and site-specific studies of surface–groundwater connectivity, more detailed maps of regional stream networks and riparian vegetation corridors, as well as surveys of the aquatic communities inhabiting ephemeral streams. In addition, because they often lack regulatory protection, there is also a need to develop valuation criteria for ephemeral waters based on their ecological and hydrologic function within the landscape. By addressing these research needs, we can achieve the goal of greater reliance on solar energy, while at the same time minimizing impacts on desert ecosystems.« less

Formula of an ideal carbon nanomaterial supercapacitor

NASA Astrophysics Data System (ADS)

Samuilova, Larissa; Frenkel, Alexander; Samuilov, Vladimir

2014-03-01

Supercapacitors exhibit great potential as high-performance energy sources for a large variety of potential applications, ranging from consumer electronics through wearable optoelectronics to hybrid electric vehicles. We focuse on carbon nanomaterials, especially carbon nanotube films, 3-D graphene, graphene oxide due to their high specific surface area, excellent electrical and mechanical properties. We have developed a simple approach to lower the equivalent series resistance by fabricating electrodes of arbitrary thickness using carbon nanotube films and reduced graphene oxide based composites. Besides of the problem of increasing of the capacitance, the minimization of the loss tangent (dissipation factor) is marginal for the future development of the supercapacitors. This means, not only a very well developed surface area of the electrodes, but the role of the good quality of the porous separator and the electrolyte are important. We address these factors as well.

Lightweight diaphragm mirror module system for solar collectors

DOEpatents

Butler, Barry L.

1985-01-01

A mirror module system is provided for accurately focusing solar radiation on a point or a line as defined by an array of solar collectors. Each mirror module includes a flexible membrane stretched over a frame in a manner similar to that of a drum or a trampoline and further includes a silvered glass or plastic mirror for forming an optical reflecting surface. The configuration of the optical reflecting surface is variably adjustable to provide for the accurate focusing of the solar energy on a given collector array, e.g., a point or a linear array arrangement. The flexible mirror-membrane combination is lightweight to facilitate installation and reduce system cost yet structurally strong enough to provide for the precise focusing of the incident solar radiation in a semi-rigid reflector system in which unwanted reflector displacement is minimized.

Lightweight diaphragm mirror module system for solar collectors

DOEpatents

Butler, B.L.

1984-01-01

A mirror module system is provided for accurately focusing solar radiation on a point or a line as defined by an array of solar collectors. Each mirror module includes a flexible membrane stretched over a frame in a manner similar to that of a drum or a trampoline and further includes a silvered glass or plastic mirror for forming an optical reflecting surface. The configuration of the optical reflecting surface is variably adjustable to provide for the accurate focusing of the solar energy on a given collector array, e.g., a point or a linear array arrangement. The flexible mirror-membrane combination is lightweight to facilitate installation and reduce system cost yet structurally strong enough to provide for the precise focusing of the incident solar radiation in a semi-rigid reflector system in which unwanted reflector displacement is minimized.

Non-native three-dimensional block copolymer morphologies

DOE PAGES

Rahman, Atikur; Majewski, Pawel W.; Doerk, Gregory; ...

2016-12-22

Self-assembly is a powerful paradigm, wherein molecules spontaneously form ordered phases exhibiting well-defined nanoscale periodicity and shapes. However, the inherent energy-minimization aspect of self-assembly yields a very limited set of morphologies, such as lamellae or hexagonally packed cylinders. Here, we show how soft self-assembling materials—block copolymer thin films—can be manipulated to form a diverse library of previously unreported morphologies. In this iterative assembly process, each polymer layer acts as both a structural component of the final morphology and a template for directing the order of subsequent layers. Specifically, block copolymer films are immobilized on surfaces, and template successive layers throughmore » subtle surface topography. As a result, this strategy generates an enormous variety of three-dimensional morphologies that are absent in the native block copolymer phase diagram.« less

Condenser design for AMTEC power conversion

NASA Technical Reports Server (NTRS)

Crowley, Christopher J.

1991-01-01

The condenser and the electrodes are the two elements of an alkali metal thermal-to-electric conversion (AMTEC) cell which most greatly affect the energy conversion performance. A condenser is described which accomplishes two critical functions in an AMTEC cell: management of the fluid under microgravity conditions and optimization of conversion efficiency. The first function is achieved via the use of a controlled surface shape, along with drainage grooves and arteries to collect the fluid. Capillary forces manage the fluid in microgravity and dominate hydrostatic effects on the ground so the device is ground-testable. The second function is achieved via a smooth film of highly reflective liquid sodium on the condensing surface, resulting in minimization of parasitic heat losses due to radiation heat transfer. Power conversion efficiencies of 25 percent to 30 percent are estimated with this condenser using present technology for the electrodes.

Non-native three-dimensional block copolymer morphologies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rahman, Atikur; Majewski, Pawel W.; Doerk, Gregory

Self-assembly is a powerful paradigm, wherein molecules spontaneously form ordered phases exhibiting well-defined nanoscale periodicity and shapes. However, the inherent energy-minimization aspect of self-assembly yields a very limited set of morphologies, such as lamellae or hexagonally packed cylinders. Here, we show how soft self-assembling materials—block copolymer thin films—can be manipulated to form a diverse library of previously unreported morphologies. In this iterative assembly process, each polymer layer acts as both a structural component of the final morphology and a template for directing the order of subsequent layers. Specifically, block copolymer films are immobilized on surfaces, and template successive layers throughmore » subtle surface topography. As a result, this strategy generates an enormous variety of three-dimensional morphologies that are absent in the native block copolymer phase diagram.« less

Analysis of Immune Complex Structure by Statistical Mechanics and Light Scattering Techniques.

NASA Astrophysics Data System (ADS)

Busch, Nathan Adams

1995-01-01

The size and structure of immune complexes determine their behavior in the immune system. The chemical physics of the complex formation is not well understood; this is due in part to inadequate characterization of the proteins involved, and in part by lack of sufficiently well developed theoretical techniques. Understanding the complex formation will permit rational design of strategies for inhibiting tissue deposition of the complexes. A statistical mechanical model of the proteins based upon the theory of associating fluids was developed. The multipole electrostatic potential for each protein used in this study was characterized for net protein charge, dipole moment magnitude, and dipole moment direction. The binding sites, between the model antigen and antibodies, were characterized for their net surface area, energy, and position relative to the dipole moment of the protein. The equilibrium binding graphs generated with the protein statistical mechanical model compares favorably with experimental data obtained from radioimmunoassay results. The isothermal compressibility predicted by the model agrees with results obtained from dynamic light scattering. The statistical mechanics model was used to investigate association between the model antigen and selected pairs of antibodies. It was found that, in accordance to expectations from thermodynamic arguments, the highest total binding energy yielded complex distributions which were skewed to higher complex size. From examination of the simulated formation of ring structures from linear chain complexes, and from the joint shape probability surfaces, it was found that ring configurations were formed by the "folding" of linear chains until the ends are within binding distance. By comparing the single antigen/two antibody system which differ only in their respective binding site locations, it was found that binding site location influences complex size and shape distributions only when ring formation occurs. The internal potential energy of a ring complex is considerably less than that of the non-associating system; therefore the ring complexes are quite stable and show no evidence of breaking, and collapsing into smaller complexes. The ring formation will occur only in systems where the total free energy of each complex may be minimized. Thus, ring formation will occur even though entropically unfavorable conformations result if the total free energy can be minimized by doing so.

Minimizing distortion and internal forces in truss structures by simulated annealing

NASA Technical Reports Server (NTRS)

Kincaid, Rex K.; Padula, Sharon L.

1990-01-01

Inaccuracies in the length of members and the diameters of joints of large space structures may produce unacceptable levels of surface distortion and internal forces. Here, two discrete optimization problems are formulated, one to minimize surface distortion (DSQRMS) and the other to minimize internal forces (FSQRMS). Both of these problems are based on the influence matrices generated by a small-deformation linear analysis. Good solutions are obtained for DSQRMS and FSQRMS through the use of a simulated annealing heuristic.

Fast de novo discovery of low-energy protein loop conformations.

PubMed

Wong, Samuel W K; Liu, Jun S; Kou, S C

2017-08-01

In the prediction of protein structure from amino acid sequence, loops are challenging regions for computational methods. Since loops are often located on the protein surface, they can have significant roles in determining protein functions and binding properties. Loop prediction without the aid of a structural template requires extensive conformational sampling and energy minimization, which are computationally difficult. In this article we present a new de novo loop sampling method, the Parallely filtered Energy Targeted All-atom Loop Sampler (PETALS) to rapidly locate low energy conformations. PETALS explores both backbone and side-chain positions of the loop region simultaneously according to the energy function selected by the user, and constructs a nonredundant ensemble of low energy loop conformations using filtering criteria. The method is illustrated with the DFIRE potential and DiSGro energy function for loops, and shown to be highly effective at discovering conformations with near-native (or better) energy. Using the same energy function as the DiSGro algorithm, PETALS samples conformations with both lower RMSDs and lower energies. PETALS is also useful for assessing the accuracy of different energy functions. PETALS runs rapidly, requiring an average time cost of 10 minutes for a length 12 loop on a single 3.2 GHz processor core, comparable to the fastest existing de novo methods for generating an ensemble of conformations. Proteins 2017; 85:1402-1412. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Energy conservation through sealing technology

NASA Technical Reports Server (NTRS)

Stair, W. K.; Ludwig, L. P.

1978-01-01

Improvements in fluid film sealing resulting from a proposed research program could lead to an annual energy saving, on a national basis, equivalent to about 37 million bbl of oil or 0.3% of the total U.S. energy consumption. Further, the application of known sealing technology can result in an annual saving of an additional 10 million bbl of oil. The energy saving would be accomplished by reduction in process heat energy loss, reduction of frictional energy generated, and minimization of energy required to operate ancillary equipment associated with the seal system. In addition to energy saving, cost effectiveness is further enhanced by reduction in maintenance and in minimization of equipment for collecting leakage and for meeting environmental pollution standards.

High spectral and spatial resolution hyperspectral imagery for quantifying Russian wheat aphid infestation in wheat using the constrained energy minimization classifier

NASA Astrophysics Data System (ADS)

Mirik, Mustafa; Ansley, R. James; Steddom, Karl; Rush, Charles M.; Michels, Gerald J.; Workneh, Fekede; Cui, Song; Elliott, Norman C.

2014-01-01

The effects of insect infestation in agricultural crops are of major ecological and economic interest because of reduced yield, increased cost of pest control and increased risk of environmental contamination from insecticide application. The Russian wheat aphid (RWA, Diuraphis noxia) is an insect pest that causes damage to wheat (Triticum aestivum L.). We proposed that concentrated RWA feeding areas, referred to as "hot spots," could be identified and isolated from uninfested areas within a field for site specific aphid management using remotely sensed data. Our objectives were to (1) investigate the reflectance characteristics of infested and uninfested wheat by RWA and (2) evaluate utility of airborne hyperspectral imagery with 1-m spatial resolution for detecting, quantifying, and mapping RWA infested areas in commercial winter wheat fields using the constrained energy minimization classifier. Percent surface reflectance from uninfested wheat was lower in the visible and higher in the near infrared portions of the spectrum when compared with RWA-infested wheat. The overall classification accuracies of >89% for damage detection were achieved. These results indicate that hyperspectral imagery can be effectively used for accurate detection and quantification of RWA infestation in wheat for site-specific aphid management.

Buckling analysis of stiff thin films suspended on a substrate with tripod surface relief structure

NASA Astrophysics Data System (ADS)

Yu, Qingmin; Chen, Furong; Li, Ming; Cheng, Huanyu

2017-09-01

A wavy configuration is a simple yet powerful structural design strategy, which has been widely used in flexible and stretchable electronics. A buckled structure created from a prestretch-contact-release process represents an early effort. Substrates with engineered surface relief structures (e.g., rectangular islands or tripod structure) have enabled stretchability to the devices without sacrificing their electric performance (e.g., high areal coverage for LEDs/photovoltaics/batteries/supercapacitors). In particular, the substrate with a tripod surface relief structure allows wrinkled devices to be suspended on a soft tripod substrate. This minimizes the contact area between devices and the deformed substrate, which contributes to a significantly reduced interfacial stress/strain. To uncover the underlying mechanism of such a design, we exploit the energy method to analytically investigate the buckling and postbuckling behaviors of stiff films suspended on a stretchable polymeric substrate with a tripod surface relief structure. Validated by finite element analysis, the predications from such an analytical study elucidate the deformed profile and maximum strain in the buckled and postbuckled stiff thin device films, providing a useful toolkit for future experimental designs.

Gold surfaces and nanoparticles are protected by Au(0)-thiyl species and are destroyed when Au(I)-thiolates form.

PubMed

Reimers, Jeffrey R; Ford, Michael J; Halder, Arnab; Ulstrup, Jens; Hush, Noel S

2016-03-15

The synthetic chemistry and spectroscopy of sulfur-protected gold surfaces and nanoparticles is analyzed, indicating that the electronic structure of the interface is Au(0)-thiyl, with Au(I)-thiolates identified as high-energy excited surface states. Density-functional theory indicates that it is the noble character of gold and nanoparticle surfaces that destabilizes Au(I)-thiolates. Bonding results from large van der Waals forces, influenced by covalent bonding induced through s-d hybridization and charge polarization effects that perturbatively mix in some Au(I)-thiolate character. A simple method for quantifying these contributions is presented, revealing that a driving force for nanoparticle growth is nobleization, minimizing Au(I)-thiolate involvement. Predictions that Brust-Schiffrin reactions involve thiolate anion intermediates are verified spectroscopically, establishing a key feature needed to understand nanoparticle growth. Mixing of preprepared Au(I) and thiolate reactants always produces Au(I)-thiolate thin films or compounds rather than monolayers. Smooth links to O, Se, Te, C, and N linker chemistry are established.

Gold surfaces and nanoparticles are protected by Au(0)–thiyl species and are destroyed when Au(I)–thiolates form

PubMed Central

Reimers, Jeffrey R.; Ford, Michael J.; Halder, Arnab; Ulstrup, Jens; Hush, Noel S.

2016-01-01

The synthetic chemistry and spectroscopy of sulfur-protected gold surfaces and nanoparticles is analyzed, indicating that the electronic structure of the interface is Au(0)–thiyl, with Au(I)–thiolates identified as high-energy excited surface states. Density-functional theory indicates that it is the noble character of gold and nanoparticle surfaces that destabilizes Au(I)–thiolates. Bonding results from large van der Waals forces, influenced by covalent bonding induced through s–d hybridization and charge polarization effects that perturbatively mix in some Au(I)–thiolate character. A simple method for quantifying these contributions is presented, revealing that a driving force for nanoparticle growth is nobleization, minimizing Au(I)–thiolate involvement. Predictions that Brust–Schiffrin reactions involve thiolate anion intermediates are verified spectroscopically, establishing a key feature needed to understand nanoparticle growth. Mixing of preprepared Au(I) and thiolate reactants always produces Au(I)–thiolate thin films or compounds rather than monolayers. Smooth links to O, Se, Te, C, and N linker chemistry are established. PMID:26929334

Change of Bioactive Constituent in Clinacanthus nutans Leaves under Sun Drying

NASA Astrophysics Data System (ADS)

Abdullah, Sriyana; Aziz, Muhamad Faris Abdul

2018-03-01

Clinacanthus nutans (C. nutans) or locally known as belalai gajah is a folk medicine since ancient time. This research project was established to investigate the effects of under sun drying on the C. nutans bioactive constituent. The drying experiments were conducted using different drying surfaces i.e. perforated, black polythene and white polythene. The fresh and dried leaves were then extracted using a sonicator to evaluate its bioactive constituent. The total phenolic content (TPC) in the C. nutans extracts were determined using Follin Ciocalteu reagent method to represent the bioactive constituent. Drying over the white polythene surface showed the slowest reduction of moisture content as compared to the perforated polythene and black surfaces. Results also showed no significant effect of the drying surfaces on the TPC. However, the TPC in the dried leaves was significantly higher than in the fresh leaves. This may be due to the plant cells response to abiotic stress and the inhibition of oxidation enzymes. Therefore, drying C. nutanc leaves under sun light could be considered in order to preserve the concentration of phenolic compounds and for minimizing energy consumption.

Tether System for Exchanging Payloads Between the International Space Station and the Lunar Surface

NASA Technical Reports Server (NTRS)

Hoyt, Robert P.

1998-01-01

Systems composed of several rotating and/or hanging tethers may provide a means of exchanging supplies between low Earth orbit facilities and lunar bases without requiring the use of propellant. This work develops methods for designing a tether system capable of repeatedly exchanging payloads between a LEO facility such as the International Space Station or a Space Business Park and a base on the lunar surface. In this system, a hanging tether extended upwards from the LEO facility, places a payload into a slightly elliptical orbit, where it is caught by a rotating tether in a higher elliptical orbit. This rotating tether then tosses the payload to the moon. At the moon, a long rotating "Lunavator" tether catches the payload and deposits it on the surface of the moon. By transporting an equal mass of lunar materials such as oxygen back down to the LEO facility through the tether transport system, the momentum and energy of the system is conserved, allowing frequent traffic between LEO and the lunar surface with minimal propellant requirements.

Fully Coupled Simulation of Lithium Ion Battery Cell Performance

DOE Office of Scientific and Technical Information (OSTI.GOV)

Trembacki, Bradley L.; Murthy, Jayathi Y.; Roberts, Scott Alan

Lithium-ion battery particle-scale (non-porous electrode) simulations applied to resolved electrode geometries predict localized phenomena and can lead to better informed decisions on electrode design and manufacturing. This work develops and implements a fully-coupled finite volume methodology for the simulation of the electrochemical equations in a lithium-ion battery cell. The model implementation is used to investigate 3D battery electrode architectures that offer potential energy density and power density improvements over traditional layer-by-layer particle bed battery geometries. Advancement of micro-scale additive manufacturing techniques has made it possible to fabricate these 3D electrode microarchitectures. A variety of 3D battery electrode geometries are simulatedmore » and compared across various battery discharge rates and length scales in order to quantify performance trends and investigate geometrical factors that improve battery performance. The energy density and power density of the 3D battery microstructures are compared in several ways, including a uniform surface area to volume ratio comparison as well as a comparison requiring a minimum manufacturable feature size. Significant performance improvements over traditional particle bed electrode designs are observed, and electrode microarchitectures derived from minimal surfaces are shown to be superior. A reduced-order volume-averaged porous electrode theory formulation for these unique 3D batteries is also developed, allowing simulations on the full-battery scale. Electrode concentration gradients are modeled using the diffusion length method, and results for plate and cylinder electrode geometries are compared to particle-scale simulation results. Additionally, effective diffusion lengths that minimize error with respect to particle-scale results for gyroid and Schwarz P electrode microstructures are determined.« less

Laser beam uniformity and stability using homogenizer-based fiber optic launch method: square core fiber delivery

NASA Astrophysics Data System (ADS)

Lizotte, Todd E.

2011-03-01

Over the years, technological achievements within the laser medical diagnostic, treatment, and therapy markets have led to ever increasing requirements for greater control of critical laser beam parameters. Increased laser power/energy stabilization, temporal and spatial beam shaping and flexible laser beam delivery systems with ergonomic focusing or imaging lens systems are sought by leading medical laser system producers. With medical procedures that utilize laser energy, there is a constant emphasis on reducing adverse effects that come about by the laser itself or its optical system, but even when these variables are well controlled the medical professional will still need to deal with the multivariate nature of the human body. Focusing on the variables that can be controlled, such as accurate placement of the laser beam where it will expose a surface being treated as well as laser beam shape and uniformity is critical to minimizing adverse conditions. This paper covers the use of fiber optic beam delivery as a means of defining the beam shape (intensity/power distribution uniformity) at the target plane as well as the use of fiber delivery as a means to allow more flexible articulation of the laser beam over the surface being treated. The paper will present a new concept of using a square core fiber beam delivery design utilizing a unique micro lens array (MLA) launch method that improves the overall stability of the system, by minimizing the impact of the laser instability. The resulting performance of the prototype is presented to demonstrate its stability in comparison to simple lens launch techniques, with an emphasis on homogenization and articulated fiber delivery.

Enhancing Efficiency of Perovskite Solar Cells via Surface Passivation with Graphene Oxide Interlayer.

PubMed

Li, Hao; Tao, Leiming; Huang, Feihong; Sun, Qiang; Zhao, Xiaojuan; Han, Junbo; Shen, Yan; Wang, Mingkui

2017-11-08

Perovskite solar cells have been demonstrated as promising low-cost and highly efficient next-generation solar cells. Enhancing V OC by minimization the interfacial recombination kinetics can further improve device performance. In this work, we for the first time reported on surface passivation of perovskite layers with chemical modified graphene oxides, which act as efficient interlayer to reduce interfacial recombination and enhance hole extraction as well. Our modeling points out that the passivation effect mainly comes from the interaction between functional group (4-fluorophenyl) and under-coordinated Pb ions. The resulting perovskite solar cells achieved high efficient power conversion efficiency of 18.75% with enhanced high open circuit V OC of 1.11 V. Ultrafast spectroscopy, photovoltage/photocurrent transient decay, and electronic impedance spectroscopy characterizations reveal the effective passivation effect and the energy loss mechanism. This work sheds light on the importance of interfacial engineering on the surface of perovskite layers and provides possible ways to improve device efficiency.

Fundamental role of arsenic flux in nanohole formation by Ga droplet etching on GaAs(001)

PubMed Central

2014-01-01

Nanoholes with a depth in the range of tens of nanometers can be formed on GaAs(001) surfaces at a temperature of 500°C by local etching after Ga droplet formation. In this work, we demonstrate that the local etching or nanodrilling process starts when the Ga droplets are exposed to arsenic. The essential role of arsenic in nanohole formation is demonstrated sequentially, from the initial Ga droplets to the final stage consisting of nanoholes surrounded by ringlike structures at the surface and Ga droplets consumed. The kinetics of local etching depends on the arsenic flux intensity, while the ringlike structures are basically the same as those formed underneath the droplets in the absence of arsenic. These structures show motifs with well-defined crystalline facets that correspond to those expected from surface energy minimization. These experimental results are qualitatively analyzed for a better understanding of the nanohole formation underlying processes. PMID:24994962

Surface properties of thermally treated composite wood panels

NASA Astrophysics Data System (ADS)

Croitoru, Catalin; Spirchez, Cosmin; Lunguleasa, Aurel; Cristea, Daniel; Roata, Ionut Claudiu; Pop, Mihai Alin; Bedo, Tibor; Stanciu, Elena Manuela; Pascu, Alexandru

2018-04-01

Composite finger-jointed spruce and oak wood panels have been thermally treated under standard pressure and oxygen content conditions at two different temperatures, 180 °C and respectively 200 °C for short time periods (3 and 5 h). Due to the thermally-aided chemical restructuration of the wood components, a decrease in water uptake and volumetric swelling values with up to 45% for spruce and 35% for oak have been registered, comparing to the reference samples. In relation to water resistance, a 15% increase of the dispersive component of the surface energy has been registered for the thermal-treated spruce panels, which impedes water spreading on the surface. The thermal-treated wood presents superior resistance to accelerated UV exposure and subsequently, with up to 10% higher Brinell hardness values than reference wood. The proposed thermal treatment improves the durability of the finger-jointed wood through a more economically and environmental friendly method than traditional impregnation, with minimal degradative impact on the structural components of wood.

Design and test of three active flutter suppression controllers

NASA Technical Reports Server (NTRS)

Christhilf, David M.; Waszak, Martin R.; Adams, William M.; Srinathkumar, S.; Mukhopadhyay, Vivek

1991-01-01

Three flutter suppression control law design techniques are presented. Each uses multiple control surfaces and/or sensors. The first uses linear combinations of several accelerometer signals together with dynamic compensation to synthesize the modal rate of the critical mode for feedback to distributed control surfaces. The second uses traditional tools (pole/zero loci and Nyquist diagrams) to develop a good understanding of the flutter mechanism and produce a controller with minimal complexity and good robustness to plant uncertainty. The third starts with a minimum energy Linear Quadratic Gaussian controller, applies controller order reduction, and then modifies weight and noise covariance matrices to improve multi-variable robustness. The resulting designs were implemented digitally and tested subsonically on the Active Flexible Wing (AFW) wind tunnel model. Test results presented here include plant characteristics, maximum attained closed-loop dynamic pressure, and Root Mean Square control surface activity. A key result is that simultaneous symmetric and antisymmetric flutter suppression was achieved by the second control law, with a 24 percent increase in attainable dynamic pressure.

Minimizing the Free Energy: A Computer Method for Teaching Chemical Equilibrium Concepts.

ERIC Educational Resources Information Center

Heald, Emerson F.

1978-01-01

Presents a computer method for teaching chemical equilibrium concepts using material balance conditions and the minimization of the free energy. Method for the calculation of chemical equilibrium, the computer program used to solve equilibrium problems and applications of the method are also included. (HM)

Hack's relation and optimal channel networks: The elongation of river basins as a consequence of energy minimization

NASA Astrophysics Data System (ADS)

Ijjasz-Vasquez, Ede J.; Bras, Rafael L.; Rodriguez-Iturbe, Ignacio

1993-08-01

As pointed by Hack (1957), river basins tend to become longer and narrower as their size increases. This work shows that this property may be partially regarded as the consequence of competition and minimization of energy expenditure in river basins.

High energy KrCl electric discharge laser

DOEpatents

Sze, Robert C.; Scott, Peter B.

1981-01-01

A high energy KrCl laser for producing coherent radiation at 222 nm. Output energies on the order of 100 mJ per pulse are produced utilizing a discharge excitation source to minimize formation of molecular ions, thereby minimizing absorption of laser radiation by the active medium. Additionally, HCl is used as a halogen donor which undergoes a harpooning reaction with metastable Kr.sub.M * to form KrCl.

High energy KrCl electric discharge laser

DOEpatents

Sze, R.C.; Scott, P.B.

A high energy KrCl laser is presented for producing coherent radiation at 222 nm. Output energies on the order of 100 mJ per pulse are produced utilizing a discharge excitation source to minimize formation of molecular ions, thereby minimizing absorption of laser radiation by the active medium. Additionally, HCl is used as a halogen donor which undergoes a harpooning reaction with metastable Kr/sub M/ to form KrCl.

The optimization of acoustic fields for ablative therapies of tumours in the upper abdomen

NASA Astrophysics Data System (ADS)

Gélat, P.; ter Haar, G.; Saffari, N.

2012-12-01

High intensity focused ultrasound (HIFU) enables highly localized, non-invasive tissue ablation and its efficacy has been demonstrated in the treatment of a range of cancers, including those of the kidney, prostate and breast. HIFU offers the ability to treat deep-seated tumours locally, and potentially bears fewer side effects than more invasive treatment modalities such as resection, chemotherapy and ionizing radiation. There remains however a number of significant challenges which currently hinder its widespread clinical application. One of these challenges is the need to transmit sufficient energy through the ribcage to ablate tissue at the required foci whilst minimizing the formation of side lobes and sparing healthy tissue. Ribs both absorb and reflect ultrasound strongly. This sometimes results in overheating of bone and overlying tissue during treatment, leading to skin burns. Successful treatment of a patient with tumours in the upper abdomen therefore requires a thorough understanding of the way acoustic and thermal energy is deposited. Previously, a boundary element approach based on a Generalized Minimal Residual (GMRES) implementation of the Burton-Miller formulation was developed to predict the field of a multi-element HIFU array scattered by human ribs, the topology of which was obtained from CT scan data (Gélat et al 2011 Phys. Med. Biol. 56 5553-81). The present paper describes the reformulation of the boundary element equations as a least-squares minimization problem with nonlinear constraints. The methodology has subsequently been tested at an excitation frequency of 1 MHz on a spherical multi-element array in the presence of ribs. A single array-rib geometry was investigated on which a 50% reduction in the maximum acoustic pressure magnitude on the surface of the ribs was achieved with only a 4% reduction in the peak focal pressure compared to the spherical focusing case. This method was then compared with a binarized apodization approach based on ray tracing and against the decomposition of the time-reversal operator (DORT). In both cases, the constrained optimization provided a superior ratio of focal peak pressure to maximum pressure magnitude on the surface of the ribs.

Symmetry tuning for DIME Campaign

NASA Astrophysics Data System (ADS)

Krasheninnikova, Natalia; Schmitt, Mark; Tregillis, Ian; Bradley, P.; Cobble, J.; Kyrala, G.; Murphy, T.; Obrey, K.; Hsu, S.; Shah, R.; Batha, S.; Craxton, S.; McKenty, P.

2012-10-01

Defect Induced Mix Experiment (DIME) investigates the effects of 4 pi as well as surface feature-driven mix on the directly driven ICF capsule implosion. To minimize the effects of the laser-drive asymmetry, beam pointings, pulse shape, and the energy distribution between the lasers need to be optimized for a particular capsule and shot energy. In support of the DIME experimental campaigns on OMEGA and NIF, symmetry tuning was performed with the rad-hydro code HYDRA. To assess the impact on the symmetry, synthetic radiographs and self-emission images were examined and compared with the experimental results from OMEGA and NIF shots. The dynamics of the capsules imploded under polar direct drive conditions were compared with symmetrically driven ones and the effects of cross-beam transfer and the laser imprinting on the symmetry were also investigated. Work performed by Los Alamos National Laboratory under contract DE-AC52-06NA25396 for the National Nuclear Security Administration of the U.S. Department of Energy.

bcc-to-hcp transformation pathways for iron versus hydrostatic pressure: Coupled shuffle and shear modes

NASA Astrophysics Data System (ADS)

Liu, J. B.; Johnson, D. D.

2009-04-01

Using density-functional theory, we calculate the potential-energy surface (PES), minimum-energy pathway (MEP), and transition state (TS) versus hydrostatic pressure σhyd for the reconstructive transformation in Fe from body-centered cubic (bcc) to hexagonal closed-packed (hcp). At fixed σhyd , the PES is described by coupled shear (γ) and shuffle (η) modes and is determined from structurally minimized hcp-bcc energy differences at a set of (η,γ) . We fit the PES using symmetry-adapted polynomials, permitting the MEP to be found analytically. The MEP is continuous and fully explains the transformation and its associated magnetization and volume discontinuity at TS. We show that σhyd (while not able to induce shear) dramatically alters the MEP to drive reconstruction by a shuffle-only mode at ≤30GPa , as observed. Finally, we relate our polynomial-based results to Landau and nudge-elastic-band approaches and show they yield incorrect MEP in general.

Detailed kinetics of titanium nitride synthesis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rode, H.; Hlavacek, V.

1995-02-01

A thermogravimetric analyzer is used to study the synthesis of TiN from Ti powder over a wide range of temperature, conversion and heating rate, and for two Ti precursor powders with different morphologies. Conversions to TiN up to 99% are obtained with negligible oxygen contamination. Nonisothermal initial rate and isothermal data are used in a nonlinear least-squares minimization to determine the most appropriate rate law. The logarithmic rate law offers an excellent agreement between the experimental and calculated conversions to TiN and can predict afterburning, which is an important experimentally observed phenomenon. Due to the form of the logarithmic ratemore » law, the observed activation energy is a function of effective particle size, extent of conversion, and temperature even when the intrinsic activation energy remains constant. This aspect explains discrepancies among activation energies obtained in previous studies. The frequently used sedimentation particle size is a poor measure of the powder reactivity. The BET surface area indicates the powder reactivity much better.« less

Health and Safety Plan for Waste Area Grouping 6 at Oak Ridge National Laboratory, Oak Ridge, Tennessee. Environmental Restoration Program

DOE Office of Scientific and Technical Information (OSTI.GOV)

Van Hoesen, S.D.; Clark, C. Jr.; Burman, S.N.

1993-12-01

The Martin Marietta Energy Systems, Inc. (Energy Systems), policy is to provide a safe and healthful workplace for all employees and subcontractors. The accomplishment of this policy requires that operations at Waste Area Grouping (WAG) 6 at the Department of Energy (DOE) Oak Ridge National Laboratory are guided by an overall plan and consistent proactive approach to safety and health (S&H) issues. The plan is written to utilize past experience and best management practices to minimize hazards to human health or the environment from events such as fires, explosions, falls, mechanical hazards, or any unplanned release of hazardous or radioactivemore » materials to air, soil, or surface water This plan explains additional site-specific health and safety requirements such as Site Specific Hazards Evaluation Addendums (SSHEAs) to the Site Safety and Health Plan which should be used in concert with this plan and existing established procedures.« less

Large Scale Screening of Low Cost Ferritic Steel Designs For Advanced Ultra Supercritical Boiler Using First Principles Methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ouyang, Lizhi

Advanced Ultra Supercritical Boiler (AUSC) requires materials that can operate in corrosive environment at temperature and pressure as high as 760°C (or 1400°F) and 5000psi, respectively, while at the same time maintain good ductility at low temperature. We develop automated simulation software tools to enable fast large scale screening studies of candidate designs. While direct evaluation of creep rupture strength and ductility are currently not feasible, properties such as energy, elastic constants, surface energy, interface energy, and stack fault energy can be used to assess their relative ductility and creeping strength. We implemented software to automate the complex calculations tomore » minimize human inputs in the tedious screening studies which involve model structures generation, settings for first principles calculations, results analysis and reporting. The software developed in the project and library of computed mechanical properties of phases found in ferritic steels, many are complex solid solutions estimated for the first time, will certainly help the development of low cost ferritic steel for AUSC.« less

Geometrical aspects of the frustration in the cubic phases of lyotropic liquid crystals.

PubMed Central

Anderson, D M; Gruner, S M; Leibler, S

1988-01-01

Bicontinuous cubic phases, composed of bilayers arranged in the geometries of periodic minimal surfaces, are found in a variety of different lipid/water systems. It has been suggested recently that these cubic structures arrive as the result of competition between two free-energy terms: the curvature energy of each monolayer and the stretching energy of the lipid chains. This scenario, closely analogous to the one that explains the origin of the hexagonal phases, is investigated here by means of simple geometrical calculations. It is first assumed that the lipid bilayer is of constant thickness and the distribution of the (local) mean curvature of the phospholipid-water interfaces is calculated. Then, assuming the mean curvature of these interfaces is constant, the distribution of the bilayer's thickness is calculated. Both calculations quantify the fact that the two energy terms are frustrated and cannot be satisfied simultaneously. However, the amount of the frustration can be smaller for the cubic phase than for the lamellar and hexagonal structures. Therefore, this phase can appear in the phase diagram between the other two, as observed in many recent experiments. PMID:3399497

Thrust noise minimization in long-term laser ablation of propellant material in the nanosecond and picosecond regime

NASA Astrophysics Data System (ADS)

Lorbeer, Raoul-Amadeus; Scharring, Stefan; Karg, Stephanie; Pastow, Jan; Pastuschka, Lisa; Förster, Daniel Johannes; Eckel, Hans-Albert

2017-01-01

The avoidance of any moving parts in a microthruster exhibits a great potential for low-noise thrust generation in the micronewton range. This is required, e.g., for scientific missions that need attitude and orbit control systems with exquisite precision. Laser ablation propulsion offers the opportunity of permanent inertia-free, electro-optical delivery of laser energy to access the propellant entirely without moving it. New propellant is accessed by ablating the previous surface in layers, essentially damaging the surface with a laser over and over again. The resulting surface properties for different fluences and scanning patterns were investigated for multiple layers of aluminum, copper, and gold. The pulse-length-specific issues of various ablation mechanisms such as vaporization, spallation, and phase explosion are accounted for by the use of a 10-ps laser system and a 500-ps laser system. We show that the surface roughness produced with 500-ps laser pulses is approximately twice the surface roughness generated by using 10-ps laser pulses. Furthermore, with 500-ps pulses, the surface roughness shows low dependency on the fluence for carefully chosen scanning parameters. Therefore, we conclude that laser pulse duration differences in the picosecond and nanosecond regimes will not necessarily alter surface roughness properties.

Coaction of intercellular adhesion and cortical tension specifies tissue surface tension

PubMed Central

Manning, M. Lisa; Foty, Ramsey A.; Steinberg, Malcolm S.; Schoetz, Eva-Maria

2010-01-01

In the course of animal morphogenesis, large-scale cell movements occur, which involve the rearrangement, mutual spreading, and compartmentalization of cell populations in specific configurations. Morphogenetic cell rearrangements such as cell sorting and mutual tissue spreading have been compared with the behaviors of immiscible liquids, which they closely resemble. Based on this similarity, it has been proposed that tissues behave as liquids and possess a characteristic surface tension, which arises as a collective, macroscopic property of groups of mobile, cohering cells. But how are tissue surface tensions generated? Different theories have been proposed to explain how mesoscopic cell properties such as cell–cell adhesion and contractility of cell interfaces may underlie tissue surface tensions. Although recent work suggests that both may be contributors, an explicit model for the dependence of tissue surface tension on these mesoscopic parameters has been missing. Here we show explicitly that the ratio of adhesion to cortical tension determines tissue surface tension. Our minimal model successfully explains the available experimental data and makes predictions, based on the feedback between mechanical energy and geometry, about the shapes of aggregate surface cells, which we verify experimentally. This model indicates that there is a crossover from adhesion dominated to cortical-tension dominated behavior as a function of the ratio between these two quantities. PMID:20616053

Superconducting High Energy Resolution Gamma-ray Spectrometers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chow, D T

2002-02-22

We have demonstrated that a bulk absorber coupled to a TES can serve as a good gamma-ray spectrometer. Our measured energy resolution of 70 eV at 60 keV is among the best measurements in this field. We have also shown excellent agreement between the noise predictions and measured noise. Despite this good result, we noted that our detector design has shortcomings with a low count rate and vulnerabilities with the linearity of energy response. We addressed these issues by implementation of an active negative feedback bias. We demonstrated the effects of active bias such as additional pulse shortening, reduction ofmore » TES change in temperature during a pulse, and linearization of energy response at low energy. Linearization at higher energy is possible with optimized heat capacities and thermal conductivities of the microcalorimeter. However, the current fabrication process has low control and repeatability over the thermal properties. Thus, optimization of the detector performance is difficult until the fabrication process is improved. Currently, several efforts are underway to better control the fabrication of our gamma-ray spectrometers. We are developing a full-wafer process to produce TES films. We are investigating the thermal conductivity and surface roughness of thicker SiN membranes. We are exploring alternative methods to couple the absorber to the TES film for reproducibility. We are also optimizing the thermal conductivities within the detector to minimize two-element phonon noise. We are experimenting with different absorber materials to optimize absorption efficiency and heat capacity. We are also working on minimizing Johnson noise from the E S shunt and SQUID amplifier noise. We have shown that our performance, noise, and active bias models agree very well with measured data from several microcalorimeters. Once the fabrication improvements have been implemented, we have no doubt that our gamma-ray spectrometer will achieve even more spectacular results.« less

KENNEDY SPACE CENTER, FLA. - A worker sandblasts the surface behind the Mobile Launcher Platform on Launch Pad 39A . Routine maintenance includes sandblasting and repainting as preventive means to minimize corrosion.

NASA Image and Video Library

2003-09-12

KENNEDY SPACE CENTER, FLA. - A worker sandblasts the surface behind the Mobile Launcher Platform on Launch Pad 39A . Routine maintenance includes sandblasting and repainting as preventive means to minimize corrosion.

An embedded genus-one helicoid

PubMed Central

Weber, Matthias; Hoffman, David; Wolf, Michael

2005-01-01

There exists a properly embedded minimal surface of genus one with a single end asymptotic to the end of the helicoid. This genus-one helicoid is constructed as the limit of a continuous one-parameter family of screw-motion invariant minimal surfaces, also asymptotic to the helicoid, that have genus equal to one in the quotient. PMID:16269540

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bowman, Adam J.; Scherrer, Joseph R.; Reiserer, Ronald S., E-mail: ron.reiserer@vanderbilt.edu

We present a simple apparatus for improved surface modification of polydimethylsiloxane (PDMS) microfluidic devices. A single treatment chamber for plasma activation and chemical/physical vapor deposition steps minimizes the time-dependent degradation of surface activation that is inherent in multi-chamber techniques. Contamination and deposition irregularities are also minimized by conducting plasma activation and treatment phases in the same vacuum environment. An inductively coupled plasma driver allows for interchangeable treatment chambers. Atomic force microscopy confirms that silane deposition on PDMS gives much better surface quality than standard deposition methods, which yield a higher local roughness and pronounced irregularities in the surface.

Analysis of ice-binding sites in fish type II antifreeze protein by quantum mechanics.

PubMed

Cheng, Yuhua; Yang, Zuoyin; Tan, Hongwei; Liu, Ruozhuang; Chen, Guangju; Jia, Zongchao

2002-10-01

Many organisms living in cold environments can survive subzero temperatures by producing antifreeze proteins (AFPs) or antifreeze glycoproteins. In this paper we investigate the ice-binding surface of type II AFP by quantum mechanical methods, which, to the best of our knowledge, represents the first time that molecular orbital computational approaches have been applied to AFPs. Molecular mechanical approaches, including molecular docking, energy minimization, and molecular dynamics simulation, were used to obtain optimal systems for subsequent quantum mechanical analysis. We selected 17 surface patches covering the entire surface of the type II AFP and evaluated the interaction energy between each of these patches and two different ice planes using semi-empirical quantum mechanical methods. We have demonstrated the weak orbital overlay phenomenon and the change of bond orders in ice. These results consistently indicate that a surface patch containing 19 residues (K37, L38, Y20, E22, Y21, I19, L57, T56, F53, M127, T128, F129, R17, C7, N6, P5, G10, Q1, and W11) is the most favorable ice-binding site for both a regular ice plane and an ice plane where water O atoms are randomly positioned. Furthermore, for the first time the computation results provide new insights into the weakening of the ice lattice upon AFP binding, which may well be a primary factor leading to AFP-induced ice growth inhibition.

Analysis of ice-binding sites in fish type II antifreeze protein by quantum mechanics.

PubMed Central

Cheng, Yuhua; Yang, Zuoyin; Tan, Hongwei; Liu, Ruozhuang; Chen, Guangju; Jia, Zongchao

2002-01-01

Many organisms living in cold environments can survive subzero temperatures by producing antifreeze proteins (AFPs) or antifreeze glycoproteins. In this paper we investigate the ice-binding surface of type II AFP by quantum mechanical methods, which, to the best of our knowledge, represents the first time that molecular orbital computational approaches have been applied to AFPs. Molecular mechanical approaches, including molecular docking, energy minimization, and molecular dynamics simulation, were used to obtain optimal systems for subsequent quantum mechanical analysis. We selected 17 surface patches covering the entire surface of the type II AFP and evaluated the interaction energy between each of these patches and two different ice planes using semi-empirical quantum mechanical methods. We have demonstrated the weak orbital overlay phenomenon and the change of bond orders in ice. These results consistently indicate that a surface patch containing 19 residues (K37, L38, Y20, E22, Y21, I19, L57, T56, F53, M127, T128, F129, R17, C7, N6, P5, G10, Q1, and W11) is the most favorable ice-binding site for both a regular ice plane and an ice plane where water O atoms are randomly positioned. Furthermore, for the first time the computation results provide new insights into the weakening of the ice lattice upon AFP binding, which may well be a primary factor leading to AFP-induced ice growth inhibition. PMID:12324437

Role of Vegetation and Mulch in Mitigating the Effects of Raindrop Impact on Runoff and Infiltration from Urban Vegetated Green Infrastructure

NASA Astrophysics Data System (ADS)

Alizadehtazi, B.; Montalto, F. A.

2013-12-01

Rain drop impact causes soil crust formation which, in turn, reduces infiltration rates and increases runoff, contributing to soil erosion, downstream flooding and non point source pollutant loads. Unprotected soil surfaces (e.g. without vegetation canopies, mulch, or other materials), are more susceptible to crust formation due to the higher kinetic energy associated with raindrop impact. This impulse breaks larger soil aggregates into smaller particles and disperses soil from its original position. The displaced soil particles self-stratify, with finer particles at the top forming the crust. By contrast, soil that is protected by vegetation canopies and mulch layers is less susceptible to crust formation, since these surfaces intercept raindrops, dissipating some of their kinetic energy prior to their impact with the soil. Very little research has sought to quantify the effect that canopies and mulch can have on this phenomenon. This presentation presents preliminary findings from ongoing study conducted using rainfall simulator to determine the ability of new urban vegetation and mulch to minimize soil crust formation. Three different scenarios are compared: a) bare soil, b) soil with mulch cover, and c) soil protected by vegetation canopies. Soil moisture, surface penetration resistance, and physical measurements of the volume of infiltrate and runoff are made on all three surface treatments after simulated rainfall events. The results are used to discuss green infrastructure facility maintenance and design strategies, namely whether heavily vegetated GI facilities require mulching to maintain infiltration capacity.

Mechanical and chemical effects of ion-texturing biomedical polymers

NASA Technical Reports Server (NTRS)

Weigand, A. J.; Cenkus, M. A.

1979-01-01

To determine whether sputter etching may provide substantial polymer surface texturing with insignificant changes in chemical and mechanical properties, an 8 cm beam diameter, electron bombardment, argon ion source was used to sputter etch (ion-texture process) nine biomedical polymers. The materials included silicone rubber, 32% carbon impregnated polyolefin, polyoxymethylene, polytetrafluoroethylene, ultrahigh molecular weight (UHMW) polyethylene, UHMW polyethylene with carbon fibers (10%), and several polyurethanes (bioelectric, segmented, and cross linked). Ion textured microtensile specimens of each material except UHMW polyethylene and UHMW polyethylene with 10% carbon fibers were used to determine the effect of ion texturing on tensile properties. Scanning electron microscopy was used to determine surface morphology changes, and electron spectroscopy for chemical analysis was used to analyze the near surface chemical changes that result from ion texturing. Ion energies of 500 eV with beam current densities ranging from 0.08 to 0.19 mA/sq cm were used to ion texture the various materials. Standard microtensile specimens of seven polymers were exposed to a saline environment for 24 hours prior to and during the tensile testing. The surface chemical changes resulting from sputter etching are minimal in spite of the often significant changes in the surface morphology.

Electron backscatter diffraction applied to lithium sheets prepared by broad ion beam milling.

PubMed

Brodusch, Nicolas; Zaghib, Karim; Gauvin, Raynald

2015-01-01

Due to its very low hardness and atomic number, pure lithium cannot be prepared by conventional methods prior to scanning electron microscopy analysis. Here, we report on the characterization of pure lithium metallic sheets used as base electrodes in the lithium-ion battery technology using electron backscatter diffraction (EBSD) and X-ray microanalysis using energy dispersive spectroscopy (EDS) after the sheet surface was polished by broad argon ion milling (IM). No grinding and polishing were necessary to achieve the sufficiently damage free necessary for surface analysis. Based on EDS results the impurities could be characterized and EBSD revealed the microsctructure and microtexture of this material with accuracy. The beam damage and oxidation/hydration resulting from the intensive use of IM and the transfer of the sample into the microscope chamber was estimated to be <50 nm. Despite the fact that the IM process generates an increase of temperature at the specimen surface, it was assumed that the milling parameters were sufficient to minimize the heating effect on the surface temperature. However, a cryo-stage should be used if available during milling to guaranty a heating artefact free surface after the milling process. © 2014 Wiley Periodicals, Inc.

Photoresponse and Field Effect Transport Studies in InAsP-InP Core-Shell Nanowires

NASA Astrophysics Data System (ADS)

Lee, Rochelle; Jo, Min Hyeok; Kim, TaeWan; Kim, Hyo Jin; Kim, Doo Gun; Shin, Jae Cheol

2018-05-01

A ternary InAsyP1-y alloy is suitable for an application to near-infrared (NIR) optical devices as their direct bandgap energy covers the entire NIR band. A nanowire (NW) system allows an epitaxial integration of InAsyP1-y alloy on any type of substrate since the lattice mismatch strain can be relieved through the NW sidewall. Nevertheless, the very large surface to volume ratio feature of the NWs leads to enormous surface states which are susceptible to surface recombination of free carriers. Here, ternary InAs0.75P0.25 NWs are grown with InP passivation layer (i.e., core-shell structure) to minimize the influence of the surface states, thus increasing their optical and electrical properties. A photoresponse study was achieved through the modeled band structure of the grown NWs. The model and experimental results suggest that 5-nm-thick InP shell efficiently passivates the surface states of the InAs0.75P0.25 NWs. The fabricated core-shell photodetectors and field-effect transistors exhibit improved photoresponse and transport properties compared to its counterpart core-only structure.

Photoresponse and Field Effect Transport Studies in InAsP-InP Core-Shell Nanowires

NASA Astrophysics Data System (ADS)

Lee, Rochelle; Jo, Min Hyeok; Kim, TaeWan; Kim, Hyo Jin; Kim, Doo Gun; Shin, Jae Cheol

2018-03-01

A ternary InAsyP1-y alloy is suitable for an application to near-infrared (NIR) optical devices as their direct bandgap energy covers the entire NIR band. A nanowire (NW) system allows an epitaxial integration of InAsyP1-y alloy on any type of substrate since the lattice mismatch strain can be relieved through the NW sidewall. Nevertheless, the very large surface to volume ratio feature of the NWs leads to enormous surface states which are susceptible to surface recombination of free carriers. Here, ternary InAs0.75P0.25 NWs are grown with InP passivation layer (i.e., core-shell structure) to minimize the influence of the surface states, thus increasing their optical and electrical properties. A photoresponse study was achieved through the modeled band structure of the grown NWs. The model and experimental results suggest that 5-nm-thick InP shell efficiently passivates the surface states of the InAs0.75P0.25 NWs. The fabricated core-shell photodetectors and field-effect transistors exhibit improved photoresponse and transport properties compared to its counterpart core-only structure.

A Molecular Dynamics Investigation of the Physical-Chemical Properties of Calicivirus Capsid Protein Adsorption to Fomites

NASA Astrophysics Data System (ADS)

Peeler, David; Matysiak, Silvina

2013-03-01

Any inanimate object with an exposed surface bears the possibility of hosting a virus and may therefore be labeled a fomite. This research hopes to distinguish which chemical-physical differences in fomite surface and virus capsid protein characteristics cause variations in virus adsorption through an alignment of in silico molecular dynamics simulations with in vitro measurements. The impact of surface chemistry on the adsorption of the human norovirus (HNV)-surrogate calicivirus capsid protein 2MS2 has been simulated for monomer and trimer structures and is reported in terms of protein-self assembled monolayer (SAM) binding free energy. The coarse-grained MARTINI forcefield was used to maximize spatial and temporal resolution while minimizing computational load. Future work will investigate the FCVF5 and SMSVS4 calicivirus trimers and will extend beyond hydrophobic and hydrophilic SAM surface chemistry to charged SAM surfaces in varying ionic concentrations. These results will be confirmed by quartz crystal microbalance experiments conducted by Dr. Wigginton at the University of Michigan. This should provide a novel method for predicting the transferability of viruses that cannot be studied in vitro such as dangerous foodborne and nosocomially-acquired viruses like HNV.

Nanoscale oxidation and complex oxide growth on single crystal iron surfaces and external electric field effects.

PubMed

Jeon, Byoungseon; Van Overmeere, Quentin; van Duin, Adri C T; Ramanathan, Shriram

2013-02-14

Oxidation of iron surfaces and oxide growth mechanisms have been studied using reactive molecular dynamics. Oxide growth kinetics on Fe(100), (110), and (111) surface orientations has been investigated at various temperatures and/or an external electric field. The oxide growth kinetics decreases in the order of (110), (111), and (100) surfaces at 300 K over 1 ns timescale while higher temperature increases the oxidation rate. The oxidation rate shows a transition after an initial high rate, implying that the oxide formation mechanism evolves, with iron cation re-ordering. In early stages of surface oxide growth, oxygen transport through iron interstitial sites is dominant, yielding non-stoichiometric wüstite characteristics. The dominant oxygen inward transport decreases as the oxide thickens, evolving into more stoichiometric oxide phases such as wüstite or hematite. This also suggests that cation outward transport increases correspondingly. In addition to oxidation kinetics simulations, formed oxide layers have been relaxed in the range of 600-1500 K to investigate diffusion characteristics, fitting these results into an Arrhenius relation. The activation energy of oxygen diffusion in oxide layers formed on Fe(100), (110), and (111) surfaces was estimated to be 0.32, 0.26, and 0.28 eV, respectively. Comparison between our modeling results and literature data is then discussed. An external electric field (10 MV cm(-1)) facilitates initial oxidation kinetics by promoting oxygen transport through iron lattice interstitial sites, but reaches self-limiting thickness, showing that similar oxide formation stages are maintained when cation transport increases. The effect of the external electric field on iron oxide structure, composition, and oxide activation energy is found to be minimal, whereas cation outward migration is slightly promoted.

Design and Implementation of a Thermal Load Reduction System in a Hyundai PHEV

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kreutzer, Cory J; Rugh, John P

Increased market penetration of electric drive vehicles (EDVs) requires overcoming a number of hurdles including limited vehicle range and the elevated cost of EDVs as compared to conventional vehicles. Climate control loads have a significant impact on range, cutting it by over 50% in both cooling and heating conditions. In order to minimize the impact of climate control on EDV range, the National Renewable Energy Laboratory has partnered with Hyundai America and key industry partners to quantify the performance of thermal load reduction technologies on a Hyundai Sonata PHEV. Technologies that impact vehicle cabin heating in cold weather conditions andmore » cabin cooling in warm weather conditions were evaluated. Tests included thermal transient and steady-state periods for all technologies, including the development of a new test methodology to evaluate the performance of occupant thermal conditioning. Heated surfaces and increased insulation demonstrated significant reductions in energy use from steady-state heating, including a 29% - 59% reduction from heated surfaces. Solar control glass packages demonstrated significant reductions in energy use for both transient and steady-state cooling, with up to a 42% reduction in transient and 12.8% reduction in steady-state energy use for the packages evaluated. Technologies that demonstrated significant climate control load reduction were selected for incorporation into a complete thermal load reduction package. The complete package is set to be evaluated in the second phase of the ongoing project.« less

Dental hard tissue modification and removal using sealed transverse excited atmospheric-pressure lasers operating at lambda=9.6 and 10.6 um

NASA Astrophysics Data System (ADS)

Fried, Daniel; Ragadio, Jerome N.; Akrivou, Maria; Featherstone, John D.; Murray, Michael W.; Dickenson, Kevin M.

2001-04-01

Pulsed CO2 lasers have been shown to be effective for both removal and modification of dental hard tissue for the treatment of dental caries. In this study, sealed transverse excited atmospheric pressure (TEA) laser systems optimally tuned to the highly absorbed 9.6 micrometers wavelength were investigated for application on dental hard tissue. Conventional TEA lasers produce an initial high energy spike at the beginning of the laser pulse of submicrosecond duration followed by a long tail of about 1 - 4 microsecond(s) . The pulse duration is well matched to the 1 - 2 microsecond(s) thermal relaxation time of the deposited laser energy at 9.6 micrometers and effectively heats the enamel to the temperatures required for surface modification at absorbed fluences of less than 0.5 J/cm2. Thus, the heat deposition in the tooth and the corresponding risk of pulpal necrosis from excessive heat accumulation is minimized. At higher fluences, the high peak power of the laser pulse rapidly initiates a plasma that markedly reduces the ablation rate and efficiency, severely limiting applicability for hard tissue ablation. By lengthening the laser pulse to reduce the energy distributed in the initial high energy spike, the plasma threshold can be raised sufficiently to increase the ablation rate by an order of magnitude. This results in a practical and efficient CO2 laser system for caries ablation and surface modification.

Engineering graphene and TMDs based van der Waals heterostructures for photovoltaic and photoelectrochemical solar energy conversion.

PubMed

Li, Changli; Cao, Qi; Wang, Faze; Xiao, Yequan; Li, Yanbo; Delaunay, Jean-Jacques; Zhu, Hongwei

2018-05-08

Graphene and two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted significant interest due to their unique properties that cannot be obtained in their bulk counterparts. These atomically thin 2D materials have demonstrated strong light-matter interactions, tunable optical bandgap structures and unique structural and electrical properties, rendering possible the high conversion efficiency of solar energy with a minimal amount of active absorber material. The isolated 2D monolayer can be stacked into arbitrary van der Waals (vdWs) heterostructures without the need to consider lattice matching. Several combinations of 2D/3D and 2D/2D materials have been assembled to create vdWs heterojunctions for photovoltaic (PV) and photoelectrochemical (PEC) energy conversion. However, the complex, less-constrained, and more environmentally vulnerable interface in a vdWs heterojunction is different from that of a conventional, epitaxially grown heterojunction, engendering new challenges for surface and interface engineering. In this review, the physics of band alignment, the chemistry of surface modification and the behavior of photoexcited charge transfer at the interface during PV and PEC processes will be discussed. We will present a survey of the recent progress and challenges of 2D/3D and 2D/2D vdWs heterojunctions, with emphasis on their applicability to PV and PEC devices. Finally, we will discuss emerging issues yet to be explored for 2D materials to achieve high solar energy conversion efficiency and possible strategies to improve their performance.

The EIGER detector for low-energy electron microscopy and photoemission electron microscopy.

PubMed

Tinti, G; Marchetto, H; Vaz, C A F; Kleibert, A; Andrä, M; Barten, R; Bergamaschi, A; Brückner, M; Cartier, S; Dinapoli, R; Franz, T; Fröjdh, E; Greiffenberg, D; Lopez-Cuenca, C; Mezza, D; Mozzanica, A; Nolting, F; Ramilli, M; Redford, S; Ruat, M; Ruder, Ch; Schädler, L; Schmidt, Th; Schmitt, B; Schütz, F; Shi, X; Thattil, D; Vetter, S; Zhang, J

2017-09-01

EIGER is a single-photon-counting hybrid pixel detector developed at the Paul Scherrer Institut, Switzerland. It is designed for applications at synchrotron light sources with photon energies above 5 keV. Features of EIGER include a small pixel size (75 µm × 75 µm), a high frame rate (up to 23 kHz), a small dead-time between frames (down to 3 µs) and a dynamic range up to 32-bit. In this article, the use of EIGER as a detector for electrons in low-energy electron microscopy (LEEM) and photoemission electron microscopy (PEEM) is reported. It is demonstrated that, with only a minimal modification to the sensitive part of the detector, EIGER is able to detect electrons emitted or reflected by the sample and accelerated to 8-20 keV. The imaging capabilities are shown to be superior to the standard microchannel plate detector for these types of applications. This is due to the much higher signal-to-noise ratio, better homogeneity and improved dynamic range. In addition, the operation of the EIGER detector is not affected by radiation damage from electrons in the present energy range and guarantees more stable performance over time. To benchmark the detector capabilities, LEEM experiments are performed on selected surfaces and the magnetic and electronic properties of individual iron nanoparticles with sizes ranging from 8 to 22 nm are detected using the PEEM endstation at the Surface/Interface Microscopy (SIM) beamline of the Swiss Light Source.

Thermophotovoltaic Energy Conversion Development Program

NASA Technical Reports Server (NTRS)

Shukla, Kailash; Doyle, Edward; Becker, Frederick

1998-01-01

Completely integrated thermophotovoltaic (TPV) power sources in the range of 100 to 500 watts are being developed. The technical approach taken in this project focuses on optimizing the integrated performance of the primary subsystems in order to yield high energy conversion efficiency and cost effectiveness. An important aspect of the approach is the use of a narrow band fibrous emitter radiating to a bandgap matched photovoltaic array to minimize thermal and optical recuperation requirements, as well as the non-recoverable heat losses. For the prototype system, fibrous ytterbia emitters radiating in a narrow band centered at 980 nm are matched with high efficiency silicon photoconverters. The integrated system includes a dielectric stack filter for optical energy recovery and a ceramic recuperator for thermal energy recovery. The prototype TPV system uses a rapid mix distributed fuel delivery system with controlled feeding of the fuel and heated air into a flame at the surface of the emitter. This makes it possible to operate at air preheat temperatures well above the auto-ignition temperature of the fuel thereby substantially increasing the system efficiency. The system has been operated with air preheat temperatures up to 1367 K and has produced a uniform narrow band radiation over the surface of the emitter with this approach. The design of the system is described and test data for the system and some of the key components are presented. The results from a system model, which show the impact of various parameters on system performance, are also discussed.

Postprocessing of docked protein-ligand complexes using implicit solvation models.

PubMed

Lindström, Anton; Edvinsson, Lotta; Johansson, Andreas; Andersson, C David; Andersson, Ida E; Raubacher, Florian; Linusson, Anna

2011-02-28

Molecular docking plays an important role in drug discovery as a tool for the structure-based design of small organic ligands for macromolecules. Possible applications of docking are identification of the bioactive conformation of a protein-ligand complex and the ranking of different ligands with respect to their strength of binding to a particular target. We have investigated the effect of implicit water on the postprocessing of binding poses generated by molecular docking using MM-PB/GB-SA (molecular mechanics Poisson-Boltzmann and generalized Born surface area) methodology. The investigation was divided into three parts: geometry optimization, pose selection, and estimation of the relative binding energies of docked protein-ligand complexes. Appropriate geometry optimization afforded more accurate binding poses for 20% of the complexes investigated. The time required for this step was greatly reduced by minimizing the energy of the binding site using GB solvation models rather than minimizing the entire complex using the PB model. By optimizing the geometries of docking poses using the GB(HCT+SA) model then calculating their free energies of binding using the PB implicit solvent model, binding poses similar to those observed in crystal structures were obtained. Rescoring of these poses according to their calculated binding energies resulted in improved correlations with experimental binding data. These correlations could be further improved by applying the postprocessing to several of the most highly ranked poses rather than focusing exclusively on the top-scored pose. The postprocessing protocol was successfully applied to the analysis of a set of Factor Xa inhibitors and a set of glycopeptide ligands for the class II major histocompatibility complex (MHC) A(q) protein. These results indicate that the protocol for the postprocessing of docked protein-ligand complexes developed in this paper may be generally useful for structure-based design in drug discovery.

Conformal growth of Mo/Si multilayers on grating substrates using collimated ion beam sputtering

NASA Astrophysics Data System (ADS)

Voronov, D. L.; Gawlitza, P.; Cambie, R.; Dhuey, S.; Gullikson, E. M.; Warwick, T.; Braun, S.; Yashchuk, V. V.; Padmore, H. A.

2012-05-01

Deposition of multilayers on saw-tooth substrates is a key step in the fabrication of multilayer blazed gratings (MBG) for extreme ultraviolet and soft x-rays. Growth of the multilayers can be perturbed by shadowing effects caused by the highly corrugated surface of the substrates, which results in distortion of the multilayer stack structure and degradation of performance of MBGs. To minimize the shadowing effects, we used an ion-beam sputtering machine with a highly collimated atomic flux to deposit Mo/Si multilayers on saw-tooth substrates. The sputtering conditions were optimized by finding a balance between smoothening and roughening processes in order to minimize degradation of the groove profile in the course of deposition and at the same time to keep the interfaces of a multilayer stack smooth enough for high efficiency. An optimal value of energy of 200 eV for sputtering Kr+ ions was found by deposition of test multilayers on flat substrates at a range of ion energies. Two saw-tooth substrates were deposited at energies of 200 eV and 700 eV for the sputtering ions. It was found that reduction of the ion energy improved the blazing performance of the MBG and resulted in a 40% gain in the diffraction efficiency due to better replication of the groove profile by the multilayer. As a result of the optimization performed, an absolute diffraction efficiency of 28.8% was achieved for the 2nd blaze order of the MBG with a groove density of 7350 lines/mm at a wavelength of 13.5 nm. Details of the growth behavior of the multilayers on flat and saw-tooth substrates are discussed in terms of the linear continuous model of film growth.

Conformal growth of Mo/Si multilayers on grating substrates using collimated ion beam sputtering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Voronov, D. L.; Gawlitza, Peter; Cambie, Rossana

2012-05-07

Deposition of multilayers on saw-tooth substrates is a key step in the fabrication of multilayer blazed gratings (MBG) for extreme ultraviolet and soft x-rays. Growth of the multilayers can be perturbed by shadowing effects caused by the highly corrugated surface of the substrates, which results in distortion of the multilayer stack structure and degradation of performance of MBGs. In this study, to minimize the shadowing effects, we used an ion-beamsputtering machine with a highly collimated atomic flux to deposit Mo/Si multilayers on saw-tooth substrates. The sputtering conditions were optimized by finding a balance between smoothening and roughening processes in ordermore » to minimize degradation of the groove profile in the course of deposition and at the same time to keep the interfaces of a multilayer stack smooth enough for high efficiency. An optimal value of energy of 200 eV for sputtering Kr + ions was found by deposition of test multilayers on flat substrates at a range of ion energies. Two saw-tooth substrates were deposited at energies of 200 eV and 700 eV for the sputtering ions. It was found that reduction of the ion energy improved the blazing performance of the MBG and resulted in a 40% gain in the diffraction efficiency due to better replication of the groove profile by the multilayer. As a result of the optimization performed, an absolute diffraction efficiency of 28.8% was achieved for the 2nd blaze order of the MBG with a groove density of 7350 lines/mm at a wavelength of 13.5 nm. Lastly, details of the growth behavior of the multilayers on flat and saw-tooth substrates are discussed in terms of the linear continuous model of film growth.« less

Biofunctionalized silicon nitride platform for sensing applications.

PubMed

Hoi, Hiofan; Rezaie, Salva S; Gong, Lu; Sen, Payel; Zeng, Hongbo; Montemagno, Carlo; Gupta, Manisha

2018-04-15

Silicon nitride (SiN x ) based biosensors have the potential to converge on the technological achievements of semiconductor microfabrication and biotechnology. Development of biofunctionalized SiN x surface and its integration with other devices will allow us to integrate the biosensing capability with probe control, data acquisition and data processing. Here we use the hydrogen plasma generated by inductively coupled plasma-reactive ion etching (ICP-RIE) technique to produce amino-functionality on the surface of SiN x which can then be readily used for biomolecule immobilization. ICP-RIE produces high-density hydrogen ions/radicals at low energy, which produces high-density amino group on the SiN x surface within a short duration of time and with minimal surface damage. In this work, we have demonstrated selective amination of SiN x surface as compared to Si surface. The as-activated SiN x surface can be readily biofunctionalized with both protein and oligonucleotide through covalent immobilization. N-5-azido-2-nitrobenzoyloxysuccinimide, a photoactivable amino reactive bifunctional crosslinker, was used and greater than 90% surface coverage was achieved for protein immobilization. In addition, ssDNA immobilization and hybridization with its complemented strand was shown. Thus, we demonstrate a uniform, reliable, fast and economical technique for creating biofunctionalized SiN x surface that can be used for developing compact high-sensitivity biosensors. Copyright © 2017 Elsevier B.V. All rights reserved.

Monte Carlo simulation of liquid bridge rupture: Application to lung physiology

NASA Astrophysics Data System (ADS)

Alencar, Adriano M.; Wolfe, Elie; Buldyrev, Sergey V.

2006-08-01

In the course of certain lung diseases, the surface properties and the amount of fluids coating the airways changes and liquid bridges may form in the small airways blocking the flow of air, impairing gas exchange. During inhalation, these liquid bridges may rupture due to mechanical instability and emit a discrete sound event called pulmonary crackle, which can be heard using a simple stethoscope. We hypothesize that this sound is a result of the acoustical release of energy that had been stored in the surface of liquid bridges prior to its rupture. We develop a lattice gas model capable of describing these phenomena. As a step toward modeling this process, we address a simpler but related problem, that of a liquid bridge between two planar surfaces. This problem has been analytically solved and we use this solution as a validation of the lattice gas model of the liquid bridge rupture. Specifically, we determine the surface free energy and critical stability conditions in a system containing a liquid bridge of volume Ω formed between two parallel planes, separated by a distance 2h , with a contact angle Θ using both Monte Carlo simulation of a lattice gas model and variational calculus based on minimization of the surface area with the volume and the contact angle constraints. In order to simulate systems with different contact angles, we vary the parameters between the constitutive elements of the lattice gas. We numerically and analytically determine the phase diagram of the system as a function of the dimensionless parameters hΩ-1/3 and Θ . The regions of this phase diagram correspond to the mechanical stability and thermodynamical stability of the liquid bridge. We also determine the conditions for the symmetrical versus asymmetrical rupture of the bridge. We numerically and analytically compute the release of free energy during rupture. The simulation results are in agreement with the analytical solution. Furthermore, we discuss the results in connection to the rupture of similar bridges that exist in diseased lungs.