Unoccupied Surface State on Ag(110) as Revealed by Inverse Photoemission

NASA Astrophysics Data System (ADS)

Reihl, B.; Schlittler, R. R.; Neff, H.

1984-05-01

By use of the new technique of k-resolved inverse photoemission spectroscopy, an unoccupied s-like surface state on Ag(110) has been detected, which lies within the projected L2'-->L1 gap of the bulk. At the X¯ point of the surface Brillouin zone, the energy of the surface state is 1.65 eV above the Fermi level EF, and exhibits a band dispersion E(k∥) towards higher energies. The surface-state emission is immediately quenched when the surface is exposed to very small amounts of oxygen or hydrogen.

Cathodoluminescence study on local high-energy emissions at dark spots in AlGaN/AlGaN multiple quantum wells

NASA Astrophysics Data System (ADS)

Kurai, Satoshi; Imura, Nobuto; Jin, Li; Miyake, Hideto; Hiramatsu, Kazumasa; Yamada, Yoichi

2018-06-01

We investigated the spatial distribution of luminescence near threading dislocations in AlGaN/AlGaN multiple quantum wells (MQWs) by cathodoluminescence mapping. Emission at the higher-energy side of the AlGaN MQW peak was locally observed near the threading dislocations, which were not accompanied by any surface V-pits. Such higher-energy emission was not observed in the AlGaN epilayers. The energy difference between the AlGaN MQW peak and the higher-energy emission peak increased with increasing barrier-layer Al composition. These results suggest that the origin of the higher-energy emission is likely local thickness fluctuation around dislocations in very thin AlGaN MQWs.

High Surface Area of Porous Silicon Drives Desorption of Intact Molecules

PubMed Central

Northen, Trent R.; Woo, Hin-Koon; Northen, Michael T.; Nordström, Anders; Uritboonthail, Winnie; Turner, Kimberly L.; Siuzdak, Gary

2007-01-01

The surface structure of porous silicon used in desorption/ionization on porous silicon (DIOS) mass analysis is known to play a primary role in the desorption/ionization (D/I) process. In this study, mass spectrometry and scanning electron microscopy (SEM) are used to examine the correlation between intact ion generation with surface ablation, and surface morphology. The DIOS process is found to be highly laser energy dependent and correlates directly with the appearance of surface ions (Sin+ and OSiH+). A threshold laser energy for DIOS is observed (10 mJ/cm2), which supports that DIOS is driven by surface restructuring and is not a strictly thermal process. In addition, three DIOS regimes are observed which correspond to surface restructuring and melting. These results suggest that higher surface area silicon substrates may enhance DIOS performance. A recent example which fits into this mechanism is silicon nanowires surface which have a high surface energy and concomitantly requires lower laser energy for analyte desorpton. PMID:17881245

Streptococcus mutans adhesion on nickel titanium (NiTi) and copper-NiTi archwires: A comparative prospective clinical study.

PubMed

Abraham, Kirubaharan S; Jagdish, Nithya; Kailasam, Vignesh; Padmanabhan, Sridevi

2017-05-01

To compare the adhesion of Streptococcus mutans to nickel titanium (NiTi) and copper-NiTi (Cu-NiTi) archwires and to correlate the adhesion to surface characteristics (surface free energy and surface roughness) of these wires. A total of 16 patients undergoing orthodontic treatment with preadjusted edgewise appliances were included in the study. 0.016" and 0.016" × 0.022" NiTi and Cu-NiTi archwires in as-received condition and after 4 weeks of intraoral use were studied for S mutans adhesion using real-time polymerase chain reaction. Surface roughness and surface free energy were studied by three-dimensional surface profilometry and dynamic contact angle analysis, respectively. S mutans adhesion was more in Cu-NiTi archwires. These wires exhibited rougher surface and higher surface free energy when compared to NiTi archwires. S mutans adhesion, surface roughness, and surface free energy were greater in Cu-NiTi than NiTi archwires. Surface roughness and surface free energy increased after 4 weeks of intraoral exposure for all of the archwires studied. A predominantly negative correlation was seen between the cycle threshold value of adherent bacteria and surface characteristics.

Apparent Activation Energies Associated with Protein Dynamics on Hydrophobic and Hydrophilic Surfaces

PubMed Central

Langdon, Blake B.; Kastantin, Mark; Schwartz, Daniel K.

2012-01-01

With the use of single-molecule total internal reflection fluorescence microscopy (TIRFM), the dynamics of bovine serum albumin (BSA) and human fibrinogen (Fg) at low concentrations were observed at the solid-aqueous interface as a function of temperature on hydrophobic trimethylsilane (TMS) and hydrophilic fused silica (FS) surfaces. Multiple dynamic modes and populations were observed and characterized by their surface residence times and squared-displacement distributions (surface diffusion). Characteristic desorption and diffusion rates for each population/mode were generally found to increase with temperature, and apparent activation energies were determined from Arrhenius analyses. The apparent activation energies of desorption and diffusion were typically higher on FS than on TMS surfaces, suggesting that protein desorption and mobility were hindered on hydrophilic surfaces due to favorable protein-surface and solvent-surface interactions. The diffusion of BSA on TMS appeared to be activationless for several populations, whereas diffusion on FS always exhibited an apparent activation energy. All activation energies were small in absolute terms (generally only a few kBT), suggesting that most adsorbed protein molecules are weakly bound and move and desorb readily under ambient conditions. PMID:22713578

Testing CuO nanowires as a novel X-ray to electron converter for gas-filled radiation detectors

NASA Astrophysics Data System (ADS)

Zarei, H.; Saramad, S.; Razaghi, S.

2017-10-01

Nanowires, due to their special physical properties and also high surface to volume ratio, can have considerable applications in designing and development of novel nanodevices. For the radiation shielding, higher absorption coefficient of nanostructures in comparison to bulk ones is an advantage. In gas detectors, designing a proper converter that absorbs higher energy of gamma and X-rays and convert it to more free electrons is one of the major problems. Since the nanowires have higher surface to volume ratio in comparison to the bulk one, so it is expected that by optimizing the thickness, the generated electrons can have higher chance to escape from the surface. In this work, the random CuO nanowires with diameter of 40 nm are deposited on thin glass slide. This nanostructure with different thicknesses are tested by plastic and CsI scintillators by X-ray tube with HVs in the range of 16 to 25 kV. The results show that for the same thickness, the CuO nanowires can release electrons six times more than the bulk ones and for the same energy the optimum QE of nanoconverter can be three times greater than the bulk converter. This novel nanoconverter with higher detection efficiency can have applications in high energy physics, medical imaging and also astronomy.

Conformational transition free energy profiles of an adsorbed, lattice model protein by multicanonical Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Castells, Victoria; Van Tassel, Paul R.

2005-02-01

Proteins often undergo changes in internal conformation upon interacting with a surface. We investigate the thermodynamics of surface induced conformational change in a lattice model protein using a multicanonical Monte Carlo method. The protein is a linear heteropolymer of 27 segments (of types A and B) confined to a cubic lattice. The segmental order and nearest neighbor contact energies are chosen to yield, in the absence of an adsorbing surface, a unique 3×3×3 folded structure. The surface is a plane of sites interacting either equally with A and B segments (equal affinity surface) or more strongly with the A segments (A affinity surface). We use a multicanonical Monte Carlo algorithm, with configuration bias and jump walking moves, featuring an iteratively updated sampling function that converges to the reciprocal of the density of states 1/Ω(E), E being the potential energy. We find inflection points in the configurational entropy, S(E)=klnΩ(E), for all but a strongly adsorbing equal affinity surface, indicating the presence of free energy barriers to transition. When protein-surface interactions are weak, the free energy profiles F(E)=E-TS(E) qualitatively resemble those of a protein in the absence of a surface: a free energy barrier separates a folded, lowest energy state from globular, higher energy states. The surface acts in this case to stabilize the globular states relative to the folded state. When the protein surface interactions are stronger, the situation differs markedly: the folded state no longer occurs at the lowest energy and free energy barriers may be absent altogether.

Free energy landscape of dissociative adsorption of methane on ideal and defected graphene from ab initio simulations

NASA Astrophysics Data System (ADS)

Wlazło, M.; Majewski, J. A.

2018-03-01

We study the dissociative adsorption of methane at the surface of graphene. Free energy profiles, which include activation energies for different steps of the reaction, are computed from constrained ab initio molecular dynamics. At 300 K, the reaction barriers are much lower than experimental bond dissociation energies of gaseous methane, strongly indicating that the graphene surface acts as a catalyst of methane decomposition. On the other hand, the barriers are still much higher than on the nickel surface. Methane dissociation therefore occurs at a higher rate on nickel than on graphene. This reaction is a prerequisite for graphene growth from a precursor gas. Thus, the growth of the first monolayer should be a fast and efficient process while subsequent layers grow at a diminished rate and in a more controllable manner. Defects may also influence reaction energetics. This is evident from our results, in which simple defects (Stone-Wales defect and nitrogen substitution) lead to different free energy landscapes at both dissociation and adsorption steps of the process.

Surface modification and characterization of indium-tin oxide for organic light-emitting devices.

PubMed

Zhong, Z Y; Jiang, Y D

2006-10-15

In this work, we used different treatment methods (ultrasonic degreasing, hydrochloric acid treatment, and oxygen plasma) to modify the surfaces of indium-tin oxide (ITO) substrates for organic light-emitting devices. The surface properties of treated ITO substrates were studied by atomic force microscopy (AFM), X-ray photoelectron spectroscopy (XPS), sheet resistance, contact angle, and surface energy measurements. Experimental results show that the ITO surface properties are closely related to the treatment methods, and the oxygen plasma is more efficient than the other treatments since it brings about smoother surfaces, lower sheet resistance, higher work function, and higher surface energy and polarity of the ITO substrate. Moreover, polymer light-emitting electrochemical cells (PLECs) with differently treated ITO substrates as device electrodes were fabricated and characterized. It is found that surface treatments of ITO substrates have a certain degree of influence upon the injection current, brightness, and efficiency, but hardly upon the turn-on voltages of current injection and light emission, which are in agreement with the measured optical energy gap of the electroluminescent polymer. The oxygen plasma treatment on the ITO substrate yields the best performance of PLECs, due to the improvement of interface formation and electrical contact of the ITO substrate with the polymer blend in the PLECs.

Nano-scale surface morphology, wettability and osteoblast adhesion on nitrogen plasma-implanted NiTi shape memory alloy.

PubMed

Liu, X M; Wu, S L; Chu, Paul K; Chung, C Y; Chu, C L; Chan, Y L; Lam, K O; Yeung, K W K; Lu, W W; Cheung, K M C; Luk, K D K

2009-06-01

Plasma immersion ion implantation (PIII) is an effective method to increase the corrosion resistance and inhibit nickel release from orthopedic NiTi shape memory alloy. Nitrogen was plasma-implanted into NiTi using different pulsing frequencies to investigate the effects on the nano-scale surface morphology, structure, wettability, as well as biocompatibility. X-ray photoelectron spectroscopy (XPS) results show that the implantation depth of nitrogen increases with higher pulsing frequencies. Atomic force microscopy (AFM) discloses that the nano-scale surface roughness increases and surface features are changed from islands to spiky cones with higher pulsing frequencies. This variation in the nano surface structures leads to different surface free energy (SFE) monitored by contact angle measurements. The adhesion, spreading, and proliferation of osteoblasts on the implanted NiTi surface are assessed by cell culture tests. Our results indicate that the nano-scale surface morphology that is altered by the implantation frequencies impacts the surface free energy and wettability of the NiTi surfaces, and in turn affects the osteoblast adhesion behavior.

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.

Formation of donors in germanium–silicon alloys implanted with hydrogen ions with different energies

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

Pokotilo, Yu. M., E-mail: Pokotilo@bsu.by; Petukh, A. N.; Litvinov, V. V.

2016-08-15

The distributions of hydrogen-containing donors in Ge{sub 1–x}Si{sub x} (0 ≤ x ≤ 0.06) alloys implanted with hydrogen ions with an energy of 200 and 300 keV and a dose of 1 × 10{sup 15} cm{sup –2} are studied. It is established that, at the higher ion energy, the limiting donor concentration after postimplantation heat treatment (275°C) is attained within ~30 min and, at the lower energy, within ~320 min. In contrast to donors formed near the surface, a portion of hydrogen-containing donors formed upon the implantation of ions with the higher energy possess the property of bistability. The limitingmore » donor concentration is independent of the ion energy, but decreases from 1.3 × 10{sup 16} to 1.5 × 10{sup 15} cm{sup –3}, as the Si impurity content in the alloy is increased from x = 0.008 to x = 0.062. It is inferred that the observed differences arise from the participation of the surface in the donor formation process, since the surface significantly influences defect-formation processes involving radiation-induced defects, whose generation accompanies implantation.« less

A molecular dynamics simulation study of irradiation induced defects in gold nanowire

NASA Astrophysics Data System (ADS)

Liu, Wenqiang; Chen, Piheng; Qiu, Ruizhi; Khan, Maaz; Liu, Jie; Hou, Mingdong; Duan, Jinglai

2017-08-01

Displacement cascade in gold nanowires was studied using molecular dynamics computer simulations. Primary knock-on atoms (PKAs) with different kinetic energies were initiated either at the surface or at the center of the nanowires. We found three kinds of defects that were induced by the cascade, including point defects, stacking faults and crater at the surface. The starting points of PKAs influence the number of residual point defects, and this consequently affect the boundary of anti-radiation window which was proposed by calculation of diffusion of point defects to the free surface of nanowires. Formation of stacking faults that expanded the whole cross-section of gold nanowires was observed when the PKA's kinetic energy was higher than 5 keV. Increasing the PKA's kinetic energy up to more than 10 keV may lead to the formation of crater at the surface of nanowires due to microexplosion of hot atoms. At this energy, PKAs started from the center of nanowires can also result in the creation of crater because length of cascade region is comparable to diameter of nanowires. Both the two factors, namely initial positions of PKAs as well as the craters induced by higher energy irradiation, would influence the ability of radiation resistance of metal nanowires.

Temperature dependence of low-energy positron-induced Auger-electron emission: Evidence for high surface sensitivity

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

Mayer, R.; Schwab, A.; Weiss, A.

1990-08-01

We report the experimental observation of the temperature dependence of the intensity of low-energy positron-annihilation-induced Auger-electron emission spectroscopy (PAES) from Cu(100). These studies show that the mechanism for stimulating Auger electrons is found to compete with positronium (Ps) emission from a surface. The positrons that induce Auger-electron emission therefore originate from the same surface state from which Ps is thermally desorbed. Hence, PAES should have higher surface sensitivity ({approximately}1 A) relative to conventional methods for generating Auger-electron emission from surfaces ({approximately}5--10 A).

Properties of natural and synthetic hydroxyapatite and their surface free energy determined by the thin-layer wicking method

NASA Astrophysics Data System (ADS)

Szcześ, Aleksandra; Yan, Yingdi; Chibowski, Emil; Hołysz, Lucyna; Banach, Marcin

2018-03-01

Surface free energy is one of the parameters accompanying interfacial phenomena, occurring also in the biological systems. In this study the thin layer wicking method was used to determine surface free energy and its components for synthetic hydroxyapatite (HA) and natural one obtained from pig bones. The Raman, FTIR and X-Ray photoelectron spectroscopy, X-ray diffraction techniques and thermal analysis showed that both samples consist of carbonated hydroxyapatite without any organic components. Surface free energy and its apolar and polar components were found to be similar for both investigated samples and equalled γSTOT = 52.4 mJ/m2, γSLW = 40.2 mJ/m2 and γSAB = 12.3 mJ/m2 for the synthetic HA and γSTOT = 54.6 mJ/m2, γSLW = 40.3 mJ/m2 and γSAB = 14.3 mJ/m2 for the natural one. Both HA samples had different electron acceptor (γs+) and electron donor (γs-) parameters. The higher value of the electron acceptor was found for the natural HA whereas the electron donor one was higher for the synthetic HA

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.

Modification of the contact surfaces for improving the puncture resistance of laminar structures.

PubMed

Wang, Pengfei; Yang, Jinglei; Li, Xin; Liu, Mao; Zhang, Xin; Sun, Dawei; Bao, Chenlu; Gao, Guangfa; Yahya, Mohd Yazid; Xu, Songlin

2017-07-26

Uncovering energy absorption and surface effects of various penetrating velocities on laminar structures is essential for designing protective structures. In this study, both quasi-static and dynamic penetration tests were systematical conducted on the front surfaces of metal sheets coated with a graphene oxide (GO) solution and other media. The addition of a GO fluid film to the front impact surface aided in increasing the penetration strength, improving the failure extension and dissipating additional energy under a wide-range of indentation velocity, from 3.33 × 10 -5  m/s to 4.42 m/s. The coated -surfaces improved the specific energy dissipation by approximately 15~40% relative to the dry-contact configuration for both single-layer and double-layer configurations, and specific energy dissipations of double-layer configurations were 20~30% higher than those of the single-layer configurations. This treatment provides a facile strategy in changing the contact state for improving the failure load and dissipate additional energy.

New measurements of the sticking coefficient and binding energy of molecules on non-porous amorphous solid water in the submonolayer regime

NASA Astrophysics Data System (ADS)

He, Jiao; Acharyya, Kinsuk; Emtiaz, S. M.; Vidali, Gianfranco

2016-06-01

Sticking and adsorption of molecules on dust grains are two important processes in gas-grain interactions. We accurately measured both the sticking coefficient and the binding energy of several key molecules on the surface of amorphous solid water as a function of coverage.A time-resolved scattering technique was used to measure sticking coefficient of H2, D2, N2, O2, CO, CH4, and CO2 on non-porous amorphous solid water (np-ASW) in the low coverage limit over a wide range of surface temperatures. We found that the time-resolved scattering technique is advantageous over the conventional King-Wells method that underestimates the sticking coefficient. Based on the measured values we suggest a useful general formula of the sticking coefficient as a function of grain temperature and molecule-surface binding energy.We measured the binding energy of N2, CO, O2, CH4, and CO2 on np-ASW, and of N2 and CO on porous amorphous solid water (p-ASW). We were able to measure binding energies down to a fraction of 1% of a layer, thus making these measurements more appropriate for astrochemistry than the existing values. We found that CO2 forms clusters on np-ASW surface even at very low coverage; this may help in explaining the segregation of CO2 in ices. The binding energies of N2, CO, O2, and CH4 on np-ASW decrease with coverage in the submonolayer regime. Their values in the low coverage limit are much higher than what is commonly used in gas-grain models. An empirical formula was used to describe the coverage dependence of the binding energies. We used the newly determined binding energy distributions in a simulation of gas-grain chemistry for cold dense clouds and hot core models. We found that owing to the higher value of desorption energy in the sub-monlayer regime a fraction of all these ices stays much longer and to higher temperature on the grain surface compared to the case using single value energies as currently done in astrochemical models.This work was supported in part by a grant to GV from NSF --- Astronomy & Astrophysics Division (#1311958)

Atomistic investigation on the detachment of oil molecules from defective alumina surface

NASA Astrophysics Data System (ADS)

Xie, W. K.; Sun, Y. Z.; Liu, H. T.

2017-12-01

The mechanism of oil detachment from defective alumina surface in aqueous solution was investigated via atomistic molecular dynamics (MD) simulations. Special attention was focused on the effect of surface defect on the oil detachment. Our simulation results suggest that compared with perfect Al2O3 surface, defective substrate surface provides much more sites for the adsorption of oil molecules, thus it has higher oil adsorption energy. However, higher oil-solid adsorption energy does not mean that oil contaminants are much more difficult to be detached. It is found that surface defect could induce the spontaneous imbibition of water molecules, effectively promoting the detachment of oil molecules. Thus, compared with perfect alumina surface, the detachment of oil molecules from defective alumina surface tends to be much easier. Moreover, surface defect could lead to the oil residues inside surface defect. In water solution, the entire detachment process of oil molecules on defective surface consists of following stages, including the early detachment of oil molecules inside surface defect induced by capillary-driven spontaneous imbibition of water molecules, the following conformational change of oil molecules on topmost surface and the final migration of detached oil molecules from solid surface. These findings may help to sufficiently enrich the removal mechanism of oil molecules adhered onto defective solid surface.

The Effects of Acid Etching on the Nanomorphological Surface Characteristics and Activation Energy of Titanium Medical Materials.

PubMed

Hung, Kuo-Yung; Lin, Yi-Chih; Feng, Hui-Ping

2017-10-11

The purpose of this study was to characterize the etching mechanism, namely, the etching rate and the activation energy, of a titanium dental implant in concentrated acid and to construct the relation between the activation energy and the nanoscale surface topographies. A commercially-pure titanium (CP Ti) and Ti-6Al-4V ELI surface were tested by shot blasting (pressure, grain size, blasting distance, blasting angle, and time) and acid etching to study its topographical, weight loss, surface roughness, and activation energy. An Arrhenius equation was applied to derive the activation energy for the dissolution of CP Ti/Ti-6Al-4V ELI in sulfuric acid (H₂SO₄) and hydrochloric acid (HCl) at different temperatures. In addition, white-light interferometry was applied to measure the surface nanomorphology of the implant to obtain 2D or 3D roughness parameters (Sa, Sq, and St). The nanopore size that formed after etching was approximately 100-500 nm. The surface roughness of CP Ti and Ti-6Al-4V ELI decreased as the activation energy decreased but weight loss increased. Ti-6Al-4V ELI has a higher level of activation energy than Ti in HCl, which results in lower surface roughness after acid etching. This study also indicates that etching using a concentrated hydrochloric acid provided superior surface modification effects in titanium compared with H₂SO₄.

Universal binding energy relation for cleaved and structurally relaxed surfaces.

PubMed

Srirangarajan, Aarti; Datta, Aditi; Gandi, Appala Naidu; Ramamurty, U; Waghmare, U V

2014-02-05

The universal binding energy relation (UBER), derived earlier to describe the cohesion between two rigid atomic planes, does not accurately capture the cohesive properties when the cleaved surfaces are allowed to relax. We suggest a modified functional form of UBER that is analytical and at the same time accurately models the properties of surfaces relaxed during cleavage. We demonstrate the generality as well as the validity of this modified UBER through first-principles density functional theory calculations of cleavage in a number of crystal systems. Our results show that the total energies of all the relaxed surfaces lie on a single (universal) energy surface, that is given by the proposed functional form which contains an additional length-scale associated with structural relaxation. This functional form could be used in modelling the cohesive zones in crack growth simulation studies. We find that the cohesive law (stress-displacement relation) differs significantly in the case where cracked surfaces are allowed to relax, with lower peak stresses occurring at higher displacements.

The ground state tunneling splitting and the zero point energy of malonaldehyde: a quantum Monte Carlo determination.

PubMed

Viel, Alexandra; Coutinho-Neto, Maurício D; Manthe, Uwe

2007-01-14

Quantum dynamics calculations of the ground state tunneling splitting and of the zero point energy of malonaldehyde on the full dimensional potential energy surface proposed by Yagi et al. [J. Chem. Phys. 1154, 10647 (2001)] are reported. The exact diffusion Monte Carlo and the projection operator imaginary time spectral evolution methods are used to compute accurate benchmark results for this 21-dimensional ab initio potential energy surface. A tunneling splitting of 25.7+/-0.3 cm-1 is obtained, and the vibrational ground state energy is found to be 15 122+/-4 cm-1. Isotopic substitution of the tunneling hydrogen modifies the tunneling splitting down to 3.21+/-0.09 cm-1 and the vibrational ground state energy to 14 385+/-2 cm-1. The computed tunneling splittings are slightly higher than the experimental values as expected from the potential energy surface which slightly underestimates the barrier height, and they are slightly lower than the results from the instanton theory obtained using the same potential energy surface.

An optimized surface plasmon photovoltaic structure using energy transfer between discrete nano-particles.

PubMed

Lin, Albert; Fu, Sze-Ming; Chung, Yen-Kai; Lai, Shih-Yun; Tseng, Chi-Wei

2013-01-14

Surface plasmon enhancement has been proposed as a way to achieve higher absorption for thin-film photovoltaics, where surface plasmon polariton(SPP) and localized surface plasmon (LSP) are shown to provide dense near field and far field light scattering. Here it is shown that controlled far-field light scattering can be achieved using successive coupling between surface plasmonic (SP) nano-particles. Through genetic algorithm (GA) optimization, energy transfer between discrete nano-particles (ETDNP) is identified, which enhances solar cell efficiency. The optimized energy transfer structure acts like lumped-element transmission line and can properly alter the direction of photon flow. Increased in-plane component of wavevector is thus achieved and photon path length is extended. In addition, Wood-Rayleigh anomaly, at which transmission minimum occurs, is avoided through GA optimization. Optimized energy transfer structure provides 46.95% improvement over baseline planar cell. It achieves larger angular scattering capability compared to conventional surface plasmon polariton back reflector structure and index-guided structure due to SP energy transfer through mode coupling. Via SP mediated energy transfer, an alternative way to control the light flow inside thin-film is proposed, which can be more efficient than conventional index-guided mode using total internal reflection (TIR).

A relativistic density functional study of the role of 5f electrons in atomic and molecular adsorptions on actinide surfaces

NASA Astrophysics Data System (ADS)

Huda, Muhammad Nurul

Atomic and molecular adsorptions of oxygen and hydrogen on actinide surfaces have been studied within the generalized gradient approximations to density functional theory (GGA-DFT). The primary goal of this work is to understand the details of the adsorption processes, such as chemisorption sites, energies, adsorption configurations and activation energies for dissociation of molecules; and the signature role of the plutonium 5f electrons. The localization of the 5f electrons remains one of central questions in actinides and one objective here is to understand the extent to which localizations plays a role in adsorption on actinide surfaces. We also investigated the magnetism of the plutonium surfaces, given the fact that magnetism in bulk plutonium is a highly controversial issue, and the surface magnetism of it is not a well explored territory. Both the non-spin-polarized and spin-polarized calculations have been performed to arrive at our conclusions. We have studied both the atomic and molecular hydrogen and oxygen adsorptions on plutonium (100) and (111) surfaces. We have also investigated the oxygen molecule adsorptions on uranium (100) surface. Comparing the adsorption on uranium and plutonium (100) surfaces, we have seen that O2 chemisorption energy for the most favorable adsorption site on uranium surface has higher chemisorption energy, 9.492 eV, than the corresponding plutonium site, 8.787 eV. Also degree of localization of 5f electrons is less for uranium surface. In almost all of the cases, the most favorable adsorption sites are found where the coordination numbers are higher. For example, we found center sites are the most favorable sites for atomic adsorptions. In general oxygen reacts more strongly with plutonium surface than hydrogen. We found that atomic oxygen adsorption energy on (100) surface is 3.613 eV more than that of the hydrogen adsorptions, considering only the most favorable site. This is also true for molecular adsorptions, as the oxygen molecules on both (100) and (111) plutonium surfaces dissociate almost spontaneously, whereas hydrogen needs some activation energy to dissociate. From spin-polarized calculations we found both (100) and (111) surfaces have the layer by layer alternating spin-magnetic behavior. In general adsorption of H2 and O2 do not change this behavior.

Engineering Surface Energy and Nanostructure of Microporous Films for Expanded Membrane Distillation Applications.

PubMed

Boo, Chanhee; Lee, Jongho; Elimelech, Menachem

2016-08-02

We investigated the factors that determine surface omniphobicity of microporous membranes and evaluated the potential application of these membranes in desalination of low surface tension wastewaters by membrane distillation (MD). Specifically, the effects of surface morphology and surface energy on membrane surface omniphobicity were systematically investigated by evaluating wetting resistance to low surface tension liquids. Single and multilevel re-entrant structures were achieved by using cylindrical glass fibers as a membrane substrate and grafting silica nanoparticles (SiNPs) on the fibers. Surface energy of the membrane was tuned by functionalizing the fiber substrate with fluoroalkylsilane (FAS) having two different lengths of fluoroalkyl chains. Results show that surface omniphobicity of the modified fibrous membrane increased with higher level of re-entrant structure and with lower surface energy. The secondary re-entrant structure achieved by SiNP coating on the cylindrical fibers was found to play a critical role in enhancing the surface omniphobicity. Membranes coated with SiNPs and chemically modified by the FAS with a longer fluoroalkyl chain (or lower surface energy) exhibited excellent surface omniphobicity and showed wetting resistance to low surface tension liquids such as ethanol (22.1 mN m(-1)). We further evaluated performance of the membranes in desalination of saline feed solutions with varying surface tensions by membrane distillation (MD). The engineered membranes exhibited stable MD performance with low surface tension feed waters, demonstrating the potential application omniphobic membranes in desalinating complex, high salinity industrial wastewaters.

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.

Liquid-Infused Smooth Surface for Improved Condensation Heat Transfer.

PubMed

Tsuchiya, Hirotaka; Tenjimbayashi, Mizuki; Moriya, Takeo; Yoshikawa, Ryohei; Sasaki, Kaichi; Togasawa, Ryo; Yamazaki, Taku; Manabe, Kengo; Shiratori, Seimei

2017-09-12

Control of vapor condensation properties is a promising approach to manage a crucial part of energy infrastructure conditions. Heat transfer by vapor condensation on superhydrophobic coatings has garnered attention, because dropwise condensation on superhydrophobic surfaces with rough structures leads to favorable heat-transfer performance. However, pinned condensed water droplets within the rough structure and a high thermodynamic energy barrier for nucleation of superhydrophobic surfaces limit their heat-transfer increase. Recently, slippery liquid-infused surfaces (SLIPS) have been investigated, because of their high water sliding ability and surface smoothness originating from the liquid layer. However, even on SLIPS, condensed water droplets are eventually pinned to degrade their heat-transfer properties after extended use, because the rough base layer is exposed as infused liquid is lost. Herein, we report a liquid-infused smooth surface named "SPLASH" (surface with π electron interaction liquid adsorption, smoothness, and hydrophobicity) to overcome the problems derived from the rough structures in previous approaches to obtain stable, high heat-transfer performance. The SPLASH displayed a maximum condensation heat-transfer coefficient that was 175% higher than that of an uncoated substrate. The SPLASH also showed higher heat-transfer performance and more stable dropwise condensation than superhydrophobic surfaces and SLIPS from the viewpoints of condensed water droplet mobility and the thermodynamic energy barrier for nucleation. The effects of liquid-infused surface roughness and liquid viscosity on condensation heat transfer were investigated to compare heat-transfer performance. This research will aid industrial applications using vapor condensation.

The Effect of Solution Chemistry on Nucleation of Nesquehonite

NASA Astrophysics Data System (ADS)

Zhao, L.; Zhu, C.; Wang, Z.

2016-12-01

The interfaces between minerals and aqueous solutions are key to important Earth surface processes, including chemical weathering, mineral dissolution/precipitation, and pollutant absorption/release. Mineral surface properties, such as the surface structure and the surface energy, determine the outcomes of many geochemical reactions. Several factors could affect surface energy, but the effect of solution chemistry, particularly the solution stoichiometry, on the surface energy and nucleation process is poorly understood. The goal of this study is to understand the effect of solution chemistry on the nucleation of nesquehonite. Nesquehonite nucleation experiments were conducted in aqueous solutions having similar Mg2+/ CO32- activity ratios, but different saturation states and solution pH. The experimental results show that induction-time estimates from our precipitation experiments with similar Mg2+/CO32- activity ratios are consistent with classical nucleation theory (CNT), while the surface energy derived from CNT varies with Mg2+/CO32- activity ratios. Our observations can be explained by the different absorption behaviors of Mg2+ and CO32- and and/or reduced Gibbs free energies through better screening of the electric double layer. A surface energy model involving solution composition is developed that combines surface complexation with electrostatic models. The new model takes into account how surface charge may affect surface energy. It implies that the highest surface energy may occur around the point of zero charge (p.z.c), where the nucleation is fastest (or conversely, where the induction time is shortest) under low saturation states, but not under high saturation states. An accelerated attachment rate of monomers at the p.z.c. is consistent with high surface energy, since it represents higher reactivity of surface ions and less work needed to break the solvated water molecules. This study provides deeper insights into mechanisms of nesquehonite nucleation in nature, and guidelines for accelerating the precipitation rates of nesquehonite.

Structural transformation in monolayer materials: a 2D to 1D transformation.

PubMed

Momeni, Kasra; Attariani, Hamed; LeSar, Richard A

2016-07-20

Reducing the dimensions of materials to atomic scales results in a large portion of atoms being at or near the surface, with lower bond order and thus higher energy. At such scales, reduction of the surface energy and surface stresses can be the driving force for the formation of new low-dimensional nanostructures, and may be exhibited through surface relaxation and/or surface reconstruction, which can be utilized for tailoring the properties and phase transformation of nanomaterials without applying any external load. Here we used atomistic simulations and revealed an intrinsic structural transformation in monolayer materials that lowers their dimension from 2D nanosheets to 1D nanostructures to reduce their surface and elastic energies. Experimental evidence of such transformation has also been revealed for one of the predicted nanostructures. Such transformation plays an important role in bi-/multi-layer 2D materials.

Study of α-Cu 0.82Al 0.18(100) using low energy ion scattering

NASA Astrophysics Data System (ADS)

Zhu, L.; Muhlen, E. Zur; O'Connor, D. J.; King, B. V.; MacDonald, R. J.

1996-07-01

The clean α-Cu 0.82Al 0.18(100) surface has been investigated using low energy ion scattering. The surface structure was found to be similar to the structure of the Cu(100) surface. By measuring the first layer concentration of Al using He + and Ne + beams and standard calibration procedure, the α-Cu 0.82Al 0.18(100) surface was found to be slightly Al-rich. Analysis of multiple scattering of ions suggests that Al atoms do not form islands. It was also found that Al atoms sit higher than the Cu atoms on the surface. By comparison with computer simulations (SABRE and FAN2D), the buckling of Al was found to be 0.16 ± 0.07 Å. No reconstructions were observed on the surface by low energy ion scattering which is in agreement with previous LEED studies.

Revisiting the global surface energy budgets with maximum-entropy-production model of surface heat fluxes

NASA Astrophysics Data System (ADS)

Huang, Shih-Yu; Deng, Yi; Wang, Jingfeng

2017-09-01

The maximum-entropy-production (MEP) model of surface heat fluxes, based on contemporary non-equilibrium thermodynamics, information theory, and atmospheric turbulence theory, is used to re-estimate the global surface heat fluxes. The MEP model predicted surface fluxes automatically balance the surface energy budgets at all time and space scales without the explicit use of near-surface temperature and moisture gradient, wind speed and surface roughness data. The new MEP-based global annual mean fluxes over the land surface, using input data of surface radiation, temperature data from National Aeronautics and Space Administration-Clouds and the Earth's Radiant Energy System (NASA CERES) supplemented by surface specific humidity data from the Modern-Era Retrospective Analysis for Research and Applications (MERRA), agree closely with previous estimates. The new estimate of ocean evaporation, not using the MERRA reanalysis data as model inputs, is lower than previous estimates, while the new estimate of ocean sensible heat flux is higher than previously reported. The MEP model also produces the first global map of ocean surface heat flux that is not available from existing global reanalysis products.

Surface morphology and subsurface damaged layer of various glasses machined by 193-nm ArF excimer laser

NASA Astrophysics Data System (ADS)

Liao, Yunn-shiuan; Chen, Ying-Tung; Chao, Choung-Lii; Liu, Yih-Ming

2005-01-01

Owing to the high bonding energy, most of the glasses are removed by photo-thermal rather than photo-chemical effect when they are ablated by the 193 or 248nm excimer lasers. Typically, the machined surface is covered by re-deposited debris and the sub-surface, sometimes surface as well, is scattered with micro-cracks introduced by thermal stress generated during the process. This study aimed to investigate the nature and extent of the surface morphology and sub-surface damaged (SSD) layer induced by the laser ablation. The effects of laser parameters such as fluence, shot number and repetition rate on the morphology and SSD were discussed. An ArF excimer laser (193 nm) was used in the present study to machine glasses such as soda-lime, Zerodur and BK-7. It is found that the melt ejection and debris deposition tend to pile up higher and become denser in structure under a higher energy density, repetition rate and shot number. There are thermal stress induced lateral cracks when the debris covered top layer is etched away. Higher fluence and repetition rate tend to generate more lateral and median cracks which propagate into the substrate. The changes of mechanical properties of the SSD layer were also investigated.

Estimate of Rayleigh-to-Love wave ratio in the secondary microseism by colocated ring laser and seismograph

NASA Astrophysics Data System (ADS)

Tanimoto, Toshiro; Hadziioannou, Céline; Igel, Heiner; Wasserman, Joachim; Schreiber, Ulrich; Gebauer, André

2015-04-01

Using a colocated ring laser and an STS-2 seismograph, we estimate the ratio of Rayleigh-to-Love waves in the secondary microseism at Wettzell, Germany, for frequencies between 0.13 and 0.30 Hz. Rayleigh wave surface acceleration was derived from the vertical component of STS-2, and Love wave surface acceleration was derived from the ring laser. Surface wave amplitudes are comparable; near the spectral peak about 0.22 Hz, Rayleigh wave amplitudes are about 20% higher than Love wave amplitudes, but outside this range, Love wave amplitudes become higher. In terms of the kinetic energy, Rayleigh wave energy is about 20-35% smaller on average than Love wave energy. The observed secondary microseism at Wettzell thus consists of comparable Rayleigh and Love waves but contributions from Love waves are larger. This is surprising as the only known excitation mechanism for the secondary microseism, described by Longuet-Higgins (1950), is equivalent to a vertical force and should mostly excite Rayleigh waves.

Investigation of the changes in aerosolization behavior between the jet-milled and spray-dried colistin powders through surface energy characterization

PubMed Central

Jong, Teresa; Li, Jian; Mortonx, David A.V.; Zhou, Qi (Tony); Larson, Ian

2016-01-01

This study aimed to investigate the surface energy factors behind improved aerosolization performance of spray-dried colistin powder formulations compared to those produced by jet-milling. Inhalable colistin powder formulations were produced by jet-milling or spray-drying (with or without L-leucine). Scanning electron micrographs showed the jet-milled particles had irregularly angular shapes, while the spray-dried particles were more spherical. Significantly higher fine particle fractions (FPFs) were measured for the spray-dried (43.8-49.6%) vs. the jet-milled formulation (28.4 %) from a Rotahaler at 60L/min; albeit the size distribution of the jet-milled powder was smaller. Surprisingly, addition of L-leucine in the spray drying feed-solution gave no significant improvement in FPF. As measured by inverse gas chromatography, spray-dried formulations had significantly (p<0.001) lower dispersive, specific and total surface energy values and more uniform surface energy distributions than the jet-milled powder. Interestingly, no significant difference was measured in the specific and total surface energy values between the spray-dried formulation with or without L-leucine. Based upon our previous findings in the self-assembling behavior of colistin in aqueous solution and the surface energy data obtained here, we propose the self-assembly of colistin molecules during spray-drying, contributed significantly to the reduction of surface free energy and the superior aerosolization performance. PMID:26886330

The Role of Interface Shape on the Impact Characteristics and Cranial Fracture Patterns Using the Immature Porcine Head Model,.

PubMed

Vaughan, Patrick E; Vogelsberg, Caitlin C M; Vollner, Jennifer M; Fenton, Todd W; Haut, Roger C

2016-09-01

The forensic literature suggests that when adolescents fall onto edged and pointed surfaces, depressed fractures can occur at low energy levels. This study documents impact biomechanics and fracture characteristics of infant porcine skulls dropped onto flat, curved, edged, and focal surfaces. Results showed that the energy needed for fracture initiation was nearly four times higher against a flat surface than against the other surfaces. While characteristic measures of fracture such as number and length of fractures did not vary with impact surface shape, the fracture patterns did depend on impact surface shape. While experimental impacts against the flat surface produced linear fractures initiating at sutural boundaries peripheral to the point of impact (POI), more focal impacts produced depressed fractures initiating at the POI. The study supported case-based forensic literature suggesting cranial fracture patterns depend on impact surface shape and that fracture initiation energy is lower for more focal impacts. © 2016 American Academy of Forensic Sciences.

Extended study on oxidation behaviors of UN0.68 and UN1.66 by XPS

NASA Astrophysics Data System (ADS)

Luo, Lizhu; Hu, Yin; Pan, Qifa; Long, Zhong; Lu, Lei; Liu, Kezhao; Wang, Xiaolin

2018-04-01

The surface oxidation behaviors of UN0.68 and UN1.66 thin films are investigated by X-ray photoelectron spectroscopy (XPS), and the traditional U4f/N1s, O1s, valence band spectra as well as the unconventional U4d and U5d spectra are collected for the understanding of their oxidation behavior in-depth. Similar asymmetrical peak shape of the U4f spectra to uranium is observed for both uranium nitrides, despite of a slight shift to higher energy side for UN1.66 clean surface. However, significant difference among the corresponding spectra of UN0.68 and UN1.66 during oxidation reveals the distinctive properties of each own. The coexistence of UO2-x, UO2 and UO2-x.Ny on UN0.68 surface results in the peculiar features of U4f spectra as well as the others within the XPS energy scale, where peaks of the oxidized species firstly shift to higher energy side compared to the clean surface, and then return closely towards those of stoichiometric UO2. For UN1.66, the generation of U-N-O ternary compounds on the surface is identified with the symmetrical U4f peaks at 379.9eV and 390.8 eV, which locate intermediate between UO2 and UN1.66, and gradually expanding to higher energy side during the progressive oxidation. Furthermore, the formation of N-O species on UN1.66 surface is also detected as an oxidation product. The metallic character of UN1.66 is identified by the intense signal at Fermi level, which is greatly suppressed by the increasing oxygen exposure and implies the weakening metallic properties of the as-generated U-N-O compounds. Higher uranium oxides, such as UO3 and U4O9, are deduced to be the final oxidation products, and a multistage mechanism for UN1.66 following the exposure to oxygen is discussed.

Surface Cleaning of Iron Artefacts by Lasers

NASA Astrophysics Data System (ADS)

Koh, Y. S.; Sárady, I.

In this paper the general method and ethics of the laser cleaning technique for conservation are presented. The results of two experiments are also presented; experiment 1 compares cleaning of rust by an Nd:YAG laser and micro-blasting whilst experiment 2 deals with removing the wax coating from iron samples by a TEA CO2 laser. The first experiment showed that cleaning with a pulsed laser and higher photon energy obtained a better surface structure than micro blasting. The second experiment showed how differences in energy density affect the same surface.

Magnetoresistance of a nanostep junction based on topological insulators

NASA Astrophysics Data System (ADS)

Hu, Wei; Hong, Jin-Bin; Zhai, Feng

2018-06-01

We investigate ballistic transport of helical electrons in a three-dimensional topological insulator traversing a nanostep junction. We find that a magnetic field perpendicular to its side surface shrinks the phase space for transmission, leading to magnetoresistance for the Fermi energy close to the Dirac point of the top surface. We also find transmission resonances and suppression of the Fano factor due to Landau-level-related quasibound states. The transmission blockade in the off-resonance case can result in a huge magnetoresistance for Fermi energy higher than the Dirac point of the side surface.

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

Liu, Jian; Guo, Pan; University of Chinese Academy of Sciences, Beijing 100049

Using molecular dynamics simulations, we show a fine linear relationship between surface energies and microscopic Lennard-Jones parameters of super-hydrophilic surfaces. The linear slope of the super-hydrophilic surfaces is consistent with the linear slope of the super-hydrophobic, hydrophobic, and hydrophilic surfaces where stable water droplets can stand, indicating that there is a universal linear behavior of the surface energies with the water-surface van der Waals interaction that extends from the super-hydrophobic to super-hydrophilic surfaces. Moreover, we find that the linear relationship exists for various substrate types, and the linear slopes of these different types of substrates are dependent on the surfacemore » atom density, i.e., higher surface atom densities correspond to larger linear slopes. These results enrich our understanding of water behavior on solid surfaces, especially the water wetting behaviors on uncharged super-hydrophilic metal surfaces.« less

The Effects of Acid Etching on the Nanomorphological Surface Characteristics and Activation Energy of Titanium Medical Materials

PubMed Central

Hung, Kuo-Yung; Lin, Yi-Chih; Feng, Hui-Ping

2017-01-01

The purpose of this study was to characterize the etching mechanism, namely, the etching rate and the activation energy, of a titanium dental implant in concentrated acid and to construct the relation between the activation energy and the nanoscale surface topographies. A commercially-pure titanium (CP Ti) and Ti-6Al-4V ELI surface were tested by shot blasting (pressure, grain size, blasting distance, blasting angle, and time) and acid etching to study its topographical, weight loss, surface roughness, and activation energy. An Arrhenius equation was applied to derive the activation energy for the dissolution of CP Ti/Ti-6Al-4V ELI in sulfuric acid (H2SO4) and hydrochloric acid (HCl) at different temperatures. In addition, white-light interferometry was applied to measure the surface nanomorphology of the implant to obtain 2D or 3D roughness parameters (Sa, Sq, and St). The nanopore size that formed after etching was approximately 100–500 nm. The surface roughness of CP Ti and Ti-6Al-4V ELI decreased as the activation energy decreased but weight loss increased. Ti-6Al-4V ELI has a higher level of activation energy than Ti in HCl, which results in lower surface roughness after acid etching. This study also indicates that etching using a concentrated hydrochloric acid provided superior surface modification effects in titanium compared with H2SO4. PMID:29019926

Understanding the Role of M/Pt(111) (M = Fe, Co, Ni, Cu) Bimetallic Surfaces for Selective Hydrodeoxygenation of Furfural

DOE PAGES

Jiang, Zhifeng; Wan, Weiming; Lin, Zhexi; ...

2017-07-24

Selectively cleaving the C=O bond of the aldehyde group in furfural is critical for converting this biomass-derived platform chemical to an important biofuel molecule, 2-methylfuran. This work combined density functional theory (DFT) calculations and temperature-programmed desorption (TPD) and high-resolution electron energy loss spectroscopy (HREELS) measurements to investigate the hydrodeoxygenation (HDO) activity of furfural on bimetallic surfaces prepared by modifying Pt(111) with 3d transition metals (Cu, Ni, Fe, and Co). The stronger binding energy of furfural and higher tilted degree of the furan ring on the Co-terminated bimetallic surface resulted in a higher activity for furfural HDO to produce 2-methylfuran inmore » comparison to that on either Pt(111) or Pt-terminated PtCoPt(111). The 3d-terminated bimetallic surfaces with strongly oxophilic 3d metals (Co and Fe) showed higher 2-methylfuran yield in comparison to those surfaces modified with weakly oxophilic 3d metals (Cu and Ni). The effect of oxygen on the HDO selectivity was also investigated on oxygen-modified bimetallic surfaces, revealing that the presence of surface oxygen resulted in a decrease in 2-methylfuran yield. Furthermore, the combined theoretical and experimental results presented here should provide useful guidance for designing Pt-based bimetallic HDO catalysts.« less

Understanding the Role of M/Pt(111) (M = Fe, Co, Ni, Cu) Bimetallic Surfaces for Selective Hydrodeoxygenation of Furfural

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

Jiang, Zhifeng; Wan, Weiming; Lin, Zhexi

Selectively cleaving the C=O bond of the aldehyde group in furfural is critical for converting this biomass-derived platform chemical to an important biofuel molecule, 2-methylfuran. This work combined density functional theory (DFT) calculations and temperature-programmed desorption (TPD) and high-resolution electron energy loss spectroscopy (HREELS) measurements to investigate the hydrodeoxygenation (HDO) activity of furfural on bimetallic surfaces prepared by modifying Pt(111) with 3d transition metals (Cu, Ni, Fe, and Co). The stronger binding energy of furfural and higher tilted degree of the furan ring on the Co-terminated bimetallic surface resulted in a higher activity for furfural HDO to produce 2-methylfuran inmore » comparison to that on either Pt(111) or Pt-terminated PtCoPt(111). The 3d-terminated bimetallic surfaces with strongly oxophilic 3d metals (Co and Fe) showed higher 2-methylfuran yield in comparison to those surfaces modified with weakly oxophilic 3d metals (Cu and Ni). The effect of oxygen on the HDO selectivity was also investigated on oxygen-modified bimetallic surfaces, revealing that the presence of surface oxygen resulted in a decrease in 2-methylfuran yield. Furthermore, the combined theoretical and experimental results presented here should provide useful guidance for designing Pt-based bimetallic HDO catalysts.« less

Correlating ion energies and CF{sub 2} surface production during fluorocarbon plasma processing of silicon

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

Martin, Ina T.; Zhou Jie; Fisher, Ellen R.

2006-07-01

Ion energy distribution (IED) measurements are reported for ions in the plasma molecular beam source of the imaging of radicals interacting with surfaces (IRIS) apparatus. The IEDs and relative intensities of nascent ions in C{sub 3}F{sub 8} and C{sub 4}F{sub 8} plasma molecular beams were measured using a Hiden PSM003 mass spectrometer mounted on the IRIS main chamber. The IEDs are complex and multimodal, with mean ion energies ranging from 29 to 92 eV. Integrated IEDs provided relative ion intensities as a function of applied rf power and source pressure. Generally, higher applied rf powers and lower source pressures resultedmore » in increased ion intensities and mean ion energies. Most significantly, a comparison to CF{sub 2} surface interaction measurements previously made in our laboratories reveals that mean ion energies are directly and linearly correlated to CF{sub 2} surface production in these systems.« less

Nanoimprinted ultrafine line and space nanogratings for liquid crystal alignment.

PubMed

Liu, Yan Jun; Loh, Wei Wei; Leong, Eunice Sok Ping; Kustandi, Tanu Suryadi; Sun, Xiao Wei; Teng, Jing Hua

2012-11-23

Ultrafine 50 nm line and space nanogratings were fabricated using nanoimprint lithography, and were further used as an alignment layer for liquid crystals. The surface morphologies of the nanogratings were characterized and their surface energies were estimated through the measurement of the contact angles for two different liquids. Experimental results show that the surface energies of the nanogratings are anisotropic: the surface free energy towards the direction parallel to the grating lines is higher than that in the direction perpendicular to the grating lines. Electro-optical characteristics were tested from a twisted nematic liquid crystal cell, which was assembled using two identical nanogratings. Experimental results show that such a kind of nanograting is promising as an alternative to the conventional rubbing process for liquid crystal alignment.

Fluid absorption solar energy receiver

NASA Technical Reports Server (NTRS)

Bair, Edward J.

1993-01-01

A conventional solar dynamic system transmits solar energy to the flowing fluid of a thermodynamic cycle through structures which contain the gas and thermal energy storage material. Such a heat transfer mechanism dictates that the structure operate at a higher temperature than the fluid. This investigation reports on a fluid absorption receiver where only a part of the solar energy is transmitted to the structure. The other part is absorbed directly by the fluid. By proportioning these two heat transfer paths the energy to the structure can preheat the fluid, while the energy absorbed directly by the fluid raises the fluid to its final working temperature. The surface temperatures need not exceed the output temperature of the fluid. This makes the output temperature of the gas the maximum temperature in the system. The gas can have local maximum temperatures higher than the output working temperature. However local high temperatures are quickly equilibrated, and since the gas does not emit radiation, local high temperatures do not result in a radiative heat loss. Thermal radiation, thermal conductivity, and heat exchange with the gas all help equilibrate the surface temperature.

Linear relationship between water wetting behavior and microscopic interactions of super-hydrophilic surfaces.

PubMed

Liu, Jian; Wang, Chunlei; Guo, Pan; Shi, Guosheng; Fang, Haiping

2013-12-21

Using molecular dynamics simulations, we show a fine linear relationship between surface energies and microscopic Lennard-Jones parameters of super-hydrophilic surfaces. The linear slope of the super-hydrophilic surfaces is consistent with the linear slope of the super-hydrophobic, hydrophobic, and hydrophilic surfaces where stable water droplets can stand, indicating that there is a universal linear behavior of the surface energies with the water-surface van der Waals interaction that extends from the super-hydrophobic to super-hydrophilic surfaces. Moreover, we find that the linear relationship exists for various substrate types, and the linear slopes of these different types of substrates are dependent on the surface atom density, i.e., higher surface atom densities correspond to larger linear slopes. These results enrich our understanding of water behavior on solid surfaces, especially the water wetting behaviors on uncharged super-hydrophilic metal surfaces.

The effect of inter-granular constraints on the response of polycrystalline piezoelectric ceramics at the surface and in the bulk

NASA Astrophysics Data System (ADS)

Hossain, Mohammad J.; Wang, Zhiyang; Khansur, Neamul H.; Kimpton, Justin A.; Oddershede, Jette; Daniels, John E.

2016-08-01

The electro-mechanical coupling mechanisms in polycrystalline ferroelectric materials, including a soft PbZrxTi1-xO3 (PZT) and lead-free 0.9375(Bi1/2Na1/2)TiO3-0.0625BaTiO3 (BNT-6.25BT), have been studied using a surface sensitive low-energy (12.4 keV) and bulk sensitive high-energy (73 keV) synchrotron X-ray diffraction with in situ electric fields. The results show that for tetragonal PZT at a maximum electric field of 2.8 kV/mm, the electric-field-induced lattice strain (ɛ111) is 20% higher at the surface than in the bulk, and non-180° ferroelectric domain texture (as indicated by the intensity ratio I002/I200) is 16% higher at the surface. In the case of BNT-6.25BT, which is pseudo-cubic up to fields of 2 kV/mm, lattice strains, ɛ111 and ɛ200, are 15% and 20% higher at the surface, while in the mixed tetragonal and rhombohedral phases at 5 kV/mm, the domain texture indicated by the intensity ratio, I 111 / I 11 1 ¯ and I002/I200, are 12% and 10% higher at the surface than in the bulk, respectively. The observed difference in the strain contributions between the surface and bulk is suggested to result from the fact that surface grains are not constrained in three dimensions, and consequently, domain reorientation and lattice expansion in surface grains are promoted. It is suggested that the magnitude of property difference between the surface and bulk is higher for the PZT than for BNT-6.25BT due to the level of anisotropy in the strain mechanism. The comparison of the results from different methods demonstrates that the intergranular constraints have a significant influence on the electric-field-induced electro-mechanical responses in polycrystalline ferroelectrics. These results have implications for the design of higher performance polycrystalline piezoelectrics.

Substrate effect on the growth of Sn thin films

NASA Astrophysics Data System (ADS)

Chakraborty, Suvankar; Menon, Krishnakumar S. R.

2018-05-01

Growth of tin (Sn) on Ag(001), Ag(111) and W(110) substrate has been studied at elevated temperatures (473 K) using x-ray photoemission spectroscopy (XPS) and low energy electron diffraction (LEED). For Sn growth on silver substrates, it is noticed that both Sn 3d and Ag 3d core-level spectra shift in the higher binding energy direction due to the formation of surface alloy with the substrate. In both cases, surface alloy finally transforms into bulk alloy finally reaching bulk Sn value. For Sn growth on W(110) only Sn 3d core-level spectra shift in the higher binding energy direction due to surface core-level effect whereas no shift for tungsten core-level was noticed confirming no alloy formation. Sn is incorporated into the surface of substrate silver layer by removing every alternate or every third silver atoms to relieve the surface tensile stress as confirmed by LEED. On the other hand, tungsten being hard, Sn forms an overlayer structure by sitting in different energetically available positions rather than forming an alloy as energetically also it is not possible. Sn forms alloy with soft substrate silver and form overlayer films with tungsten. These studies are important in understanding the growth mechanism of Sn films on metal substrates.

Estimating Morning Change in Land Surface Temperature from MODIS Day/Night Observations: Applications for Surface Energy Balance Modeling.

PubMed

Hain, Christopher R; Anderson, Martha C

2017-10-16

Observations of land surface temperature (LST) are crucial for the monitoring of surface energy fluxes from satellite. Methods that require high temporal resolution LST observations (e.g., from geostationary orbit) can be difficult to apply globally because several geostationary sensors are required to attain near-global coverage (60°N to 60°S). While these LST observations are available from polar-orbiting sensors, providing global coverage at higher spatial resolutions, the temporal sampling (twice daily observations) can pose significant limitations. For example, the Atmosphere Land Exchange Inverse (ALEXI) surface energy balance model, used for monitoring evapotranspiration and drought, requires an observation of the morning change in LST - a quantity not directly observable from polar-orbiting sensors. Therefore, we have developed and evaluated a data-mining approach to estimate the mid-morning rise in LST from a single sensor (2 observations per day) of LST from the Moderate Resolution Imaging Spectroradiometer (MODIS) sensor on the Aqua platform. In general, the data-mining approach produced estimates with low relative error (5 to 10%) and statistically significant correlations when compared against geostationary observations. This approach will facilitate global, near real-time applications of ALEXI at higher spatial and temporal coverage from a single sensor than currently achievable with current geostationary datasets.

Thermal desorption of formamide and methylamine from graphite and amorphous water ice surfaces

NASA Astrophysics Data System (ADS)

Chaabouni, H.; Diana, S.; Nguyen, T.; Dulieu, F.

2018-04-01

Context. Formamide (NH2CHO) and methylamine (CH3NH2) are known to be the most abundant amine-containing molecules in many astrophysical environments. The presence of these molecules in the gas phase may result from thermal desorption of interstellar ices. Aims: The aim of this work is to determine the values of the desorption energies of formamide and methylamine from analogues of interstellar dust grain surfaces and to understand their interaction with water ice. Methods: Temperature programmed desorption (TPD) experiments of formamide and methylamine ices were performed in the sub-monolayer and monolayer regimes on graphite (HOPG) and non-porous amorphous solid water (np-ASW) ice surfaces at temperatures 40-240 K. The desorption energy distributions of these two molecules were calculated from TPD measurements using a set of independent Polanyi-Wigner equations. Results: The maximum of the desorption of formamide from both graphite and ASW ice surfaces occurs at 176 K after the desorption of H2O molecules, whereas the desorption profile of methylamine depends strongly on the substrate. Solid methylamine starts to desorb below 100 K from the graphite surface. Its desorption from the water ice surface occurs after 120 K and stops during the water ice sublimation around 150 K. It continues to desorb from the graphite surface at temperatures higher than160 K. Conclusions: More than 95% of solid NH2CHO diffuses through the np-ASW ice surface towards the graphitic substrate and is released into the gas phase with a desorption energy distribution Edes = 7460-9380 K, which is measured with the best-fit pre-exponential factor A = 1018 s-1. However, the desorption energy distribution of methylamine from the np-ASW ice surface (Edes = 3850-8420 K) is measured with the best-fit pre-exponential factor A = 1012 s-1. A fraction of solid methylamine monolayer of roughly 0.15 diffuses through the water ice surface towards the HOPG substrate. This small amount of methylamine desorbs later with higher binding energies (5050-8420 K) that exceed that of the crystalline water ice (Edes = 4930 K), which is calculated with the same pre-exponential factor A = 1012 s-1. The best wetting ability of methylamine compared to H2O molecules makes CH3NH2 molecules a refractory species for low coverage. Other binding energies of astrophysical relevant molecules are gathered and compared, but we could not link the chemical functional groups (amino, methyl, hydroxyl, and carbonyl) with the binding energy properties. Implications of these high binding energies are discussed.

Impact of dissipation on the energy spectrum of experimental turbulence of gravity surface waves

NASA Astrophysics Data System (ADS)

Campagne, Antoine; Hassaini, Roumaissa; Redor, Ivan; Sommeria, Joël; Valran, Thomas; Viboud, Samuel; Mordant, Nicolas

2018-04-01

We discuss the impact of dissipation on the development of the energy spectrum in wave turbulence of gravity surface waves with emphasis on the effect of surface contamination. We performed experiments in the Coriolis facility, which is a 13-m-diam wave tank. We took care of cleaning surface contamination as well as possible, considering that the surface of water exceeds 100 m2. We observe that for the cleanest condition the frequency energy spectrum shows a power-law decay extending up to the gravity capillary crossover (14 Hz) with a spectral exponent that is increasing with the forcing strength and decaying with surface contamination. Although slightly higher than reported previously in the literature, the exponent for the cleanest water remains significantly below the prediction from the weak turbulence theory. By discussing length and time scales, we show that weak turbulence cannot be expected at frequencies above 3 Hz. We observe with a stereoscopic reconstruction technique that the increase with the forcing strength of energy spectrum beyond 3 Hz is mostly due to the formation and strengthening of bound waves.

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.

Rutile (β-)MnO2 surfaces and vacancy formation for high electrochemical and catalytic performance.

PubMed

Tompsett, David A; Parker, Stephen C; Islam, M Saiful

2014-01-29

MnO2 is a technologically important material for energy storage and catalysis. Recent investigations have demonstrated the success of nanostructuring for improving the performance of rutile MnO2 in Li-ion batteries and supercapacitors and as a catalyst. Motivated by this we have investigated the stability and electronic structure of rutile (β-)MnO2 surfaces using density functional theory. A Wulff construction from relaxed surface energies indicates a rod-like equilibrium morphology that is elongated along the c-axis, and is consistent with the large number of nanowire-type structures that are obtainable experimentally. The (110) surface dominates the crystallite surface area. Moreover, higher index surfaces than considered in previous work, for instance the (211) and (311) surfaces, are also expressed to cap the rod-like morphology. Broken coordinations at the surface result in enhanced magnetic moments at Mn sites that may play a role in catalytic activity. The calculated formation energies of oxygen vacancy defects and Mn reduction at key surfaces indicate facile formation at surfaces expressed in the equilibrium morphology. The formation energies are considerably lower than for comparable structures such as rutile TiO2 and are likely to be important to the high catalytic activity of rutile MnO2.

Effects of thermally induced denaturation on technological-functional properties of whey protein isolate-based films.

PubMed

Schmid, M; Krimmel, B; Grupa, U; Noller, K

2014-09-01

This study examined how and to what extent the degree of denaturation affected the technological-functional properties of whey protein isolate (WPI)-based coatings. It was observed that denaturation affected the material properties of WPI-coated films significantly. Surface energy decreased by approximately 20% compared with native coatings. Because the surface energy of a coating should be lower than that of the substrate, this might result in enhanced wettability characteristics between WPI-based solution and substrate surface. Water vapor barrier properties increased by about 35% and oxygen barrier properties increased by approximately 33%. However, significant differences were mainly observed between coatings made of fully native WPI and ones with a degree of denaturation of 25%. Higher degrees of denaturation did not lead to further improvement of material properties. This observation offers cost-saving potential: a major share of denatured whey proteins may be replaced by fully native ones that are not exposed to energy-intensive heat treatment. Furthermore, native WPI solutions can be produced with higher dry matter content without gelatinizing. Hence, less moisture has to be removed through drying, resulting in reduced energy consumption. Copyright © 2014 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

First-principle modelling of forsterite surface properties: Accuracy of methods and basis sets.

PubMed

Demichelis, Raffaella; Bruno, Marco; Massaro, Francesco R; Prencipe, Mauro; De La Pierre, Marco; Nestola, Fabrizio

2015-07-15

The seven main crystal surfaces of forsterite (Mg2 SiO4 ) were modeled using various Gaussian-type basis sets, and several formulations for the exchange-correlation functional within the density functional theory (DFT). The recently developed pob-TZVP basis set provides the best results for all properties that are strongly dependent on the accuracy of the wavefunction. Convergence on the structure and on the basis set superposition error-corrected surface energy can be reached also with poorer basis sets. The effect of adopting different DFT functionals was assessed. All functionals give the same stability order for the various surfaces. Surfaces do not exhibit any major structural differences when optimized with different functionals, except for higher energy orientations where major rearrangements occur around the Mg sites at the surface or subsurface. When dispersions are not accounted for, all functionals provide similar surface energies. The inclusion of empirical dispersions raises the energy of all surfaces by a nearly systematic value proportional to the scaling factor s of the dispersion formulation. An estimation for the surface energy is provided through adopting C6 coefficients that are more suitable than the standard ones to describe O-O interactions in minerals. A 2 × 2 supercell of the most stable surface (010) was optimized. No surface reconstruction was observed. The resulting structure and surface energy show no difference with respect to those obtained when using the primitive cell. This result validates the (010) surface model here adopted, that will serve as a reference for future studies on adsorption and reactivity of water and carbon dioxide at this interface. © 2015 Wiley Periodicals, Inc.

Remote Sensing of Energy Distribution Characteristics over the Tibet

NASA Astrophysics Data System (ADS)

Shi, J.; Husi, L.; Wang, T.

2017-12-01

The overall objective of our study is to quantify the spatiotemporal characteristics and changes of typical factors dominating water and energy cycles in the Tibet region. Especially, we focus on variables of clouds optical & microphysical parameters, surface shortwave and longwave radiation. Clouds play a key role in the Tibetan region's water and energy cycles. They seriously impact the precipitation, temperature and surface energy distribution. Considering that proper cloud products with relatively higher spatial and temporal sampling and with satisfactory accuracy are serious lacking in the Tibet region, except cloud optical thickness, cloud effective radius and liquid/ice water content, the cloud coverage dynamics at hourly scales also analyzed jointly based on measurements of Himawari-8, and MODIS. Surface radiation, as an important energy source in perturbating the Tibet's evapotranspiration, snow and glacier melting, is a controlling factor in energy balance in the Tibet region. All currently available radiation products in this area are not suitable for regional scale study of water and energy exchange and snow/glacier melting due to their coarse resolution and low accuracies because of cloud and topography. A strategy for deriving land surface upward and downward radiation by fusing optical and microwave remote sensing data is proposed. At the same time, the big topographic effect on the surface radiation are also modelled and analyzed over the Tibet region.

Monolithic Interconnected Modules (MIMs) for Thermophotovoltaic Energy Conversion

NASA Technical Reports Server (NTRS)

Wilt, David; Wehrer, Rebecca; Palmisiano, Marc; Wanlass, Mark; Murray, Christopher

2003-01-01

Monolithic Interconnected Modules (MIM) are under development for thermophotovoltaic (TPV) energy conversion applications. MIM devices are typified by series-interconnected photovoltaic cells on a common, semi-insulating substrate and generally include rear-surface infrared (IR) reflectors. The MIM architecture is being implemented in InGaAsSb materials without semi-insulating substrates through the development of alternative isolation methodologies. Motivations for developing the MIM structure include: reduced resistive losses, higher output power density than for systems utilizing front surface spectral control, improved thermal coupling and ultimately higher system efficiency. Numerous design and material changes have been investigated since the introduction of the MIM concept in 1994. These developments as well as the current design strategies are addressed.

Influence of polymorphism on the surface energetics of salmeterol xinafoate crystallized from supercritical fluids.

PubMed

Tong, Henry H Y; Shekunov, Boris Yu; York, Peter; Chow, Albert H L

2002-05-01

To characterize the surface thermodynamic properties of two polymorphic forms (I and II) of salmeterol xinafoate (SX) prepared from supercritical fluids and a commercial micronized SX (form 1) sample (MSX). Inverse gas chromatographic analysis was conducted on the SX samples at 30, 40, 50, and 60 degrees C using the following probes at infinite dilution: nonpolar probes (NPs; alkane C5-C9 series); and polar probes (PPs; i.e., dichloromethane, chloroform, acetone, ethyl acetate, diethyl ether, and tetrahydrofuran). Surface thermodynamic parameters of adsorption and Hansen solubility parameters were calculated from the retention times of the probes. The free energies of adsorption (- deltaG(A)) of the three samples obtained at various temperatures follow this order: SX-II > MSX approximately/= SX-I for the NPs; and SX-II > MSX > SX-I for the PPs. For both NPs and PPs, SX-II exhibits a less negative enthalpy of adsorption (deltaH(A)) and a much less negative entropy of adsorption (ASA) than MSX and SX-I, suggesting that the high -AGA of SX-II is contributed by a considerably reduced entropy loss. The dispersive component of surface free energy (gammas(D)) is the highest for MSX but the lowest for SX-II at all temperatures studied, whereas the specific component of surface free energy of adsorption (-deltaG(A)SP) is higher for SX-II than for SX-I. That SX-II displays the highest -deltaG(A) for the NP but the lowest gammasD of all the SX samples may be explained by the additional -AGA change associated with an increased mobility of the probe molecules on the less stable and more disordered SX-II surface. The acid and base parameters, K(A) and K(D) that were derived from deltaH(A)SP reveal significant differences in the relative acid and base properties among the samples. The calculated Hansen solubility parameters (deltaD, deltap, and deltaH) indicate that the surface of SX-II is the most polar and most energetic of all the three samples in terms of specific interactions (mostly hydrogen bonding). The metastable SX-II polymorph possesses a higher surface free energy, higher surface entropy, and a more polar surface than the stable SX-I polymorph.

Energetics of a two-phase model of lithospheric damage, shear localization and plate-boundary formation

NASA Astrophysics Data System (ADS)

Bercovici, David; Ricard, Yanick

2003-03-01

The two-phase theory for compaction and damage proposed by Bercovici et al. (2001a, J. Geophys. Res.,106, 8887-8906) employs a nonequilibrium relation between interfacial surface energy, pressure and viscous deformation, thereby providing a model for damage (void generation and microcracking) and a continuum description of weakening, failure and shear localization. Here we examine further variations of the model which consider (1) how interfacial surface energy, when averaged over the mixture, appears to be partitioned between phases; (2) how variability in deformational-work partitioning greatly facilitates localization; and (3) how damage and localization are manifested in heat output and bulk energy exchange. Microphysical considerations of molecular bonding and activation energy suggest that the apparent partitioning of surface energy between phases goes as the viscosity of the phases. When such partitioning is used in the two-phase theory, it captures the melt-compaction theory of McKenzie (1984, J. Petrol.,25, 713-765) exactly, as well as the void-damage theory proposed in a companion paper (Ricard & Bercovici, submitted). Calculations of 1-D shear localization with this variation of the theory still show at least three possible regimes of damage and localization: at low stress is weak localization with diffuse slowly evolving shear bands; at higher stress strong localization with narrow rapidly growing bands exists; and at yet higher shear stress it is possible for the system to undergo broadly distributed damage and no localization. However, the intensity of localization is strongly controlled by the variability of the deformational-work partitioning with dilation rate, represented by the parameter γ. For γ>> 1, extreme localization is allowed, with sharp profiles in porosity (weak zones), nearly discontinuous separation velocities and effectively singular dilation rates. Finally, the bulk heat output is examined for the 1-D system to discern how much deformational work is effectively stored as surface energy. In the high-stress, distributed-damage cases, heat output is reduced as more interfacial surface energy is created. Yet, in either the weak or strong localizing cases, the system always releases surface energy, regardless of the presence of damage or not, and thus slightly more heat is in fact released than energy is input through external work. Moreover, increased levels of damage (represented by the maximum work-partitioning f*) make the localizing system release surface energy faster as damage enhances phase separation and focusing of the porosity field, thus yielding more rapid loss of net interfacial surface area. However, when cases with different levels of damage are compared at similar stages of development (say, the peak porosity of the localization) it is apparent that increased damage causes smaller relative heat release and retards loss of net interfacial surface energy. The energetics and energy partitioning of this damage and shear-localization model are applied to estimating the energy costs of forming plate boundaries and generating plates from mantle convection.

A computational ab initio study of surface diffusion of sulfur on the CdTe (111) surface

NASA Astrophysics Data System (ADS)

Naderi, Ebadollah; Ghaisas, S. V.

2016-08-01

In order to discern the formation of epitaxial growth of CdS shell over CdTe nanocrystals, kinetics related to the initial stages of the growth of CdS on CdTe is investigated using ab-initio methods. We report diffusion of sulfur adatom on the CdTe (111) A-type (Cd-terminated) and B-type (Te-terminated) surfaces within the density functional theory (DFT). The barriers are computed by applying the climbing Nudge Elastic Band (c-NEB) method. From the results surface hopping emerges as the major mode of diffusion. In addition, there is a distinct contribution from kick-out type diffusion in which a CdTe surface atom is kicked out from its position and is replaced by the diffusing sulfur atom. Also, surface vacancy substitution contributes to the concomitant dynamics. There are sites on the B- type surface that are competitively close in terms of the binding energy to the lowest energy site of epitaxy on the surface. The kick-out process is more likely for B-type surface where a Te atom of the surface is displaced by a sulfur adatom. Further, on the B-type surface, subsurface migration of sulfur is indicated. Furthermore, the binding energies of S on CdTe reveal that on the A-type surface, epitaxial sites provide relatively higher binding energies and barriers than on B-type.

A computational ab initio study of surface diffusion of sulfur on the CdTe (111) surface

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

Naderi, Ebadollah, E-mail: enaderi42@gmail.com; Ghaisas, S. V.

2016-08-15

In order to discern the formation of epitaxial growth of CdS shell over CdTe nanocrystals, kinetics related to the initial stages of the growth of CdS on CdTe is investigated using ab-initio methods. We report diffusion of sulfur adatom on the CdTe (111) A-type (Cd-terminated) and B-type (Te-terminated) surfaces within the density functional theory (DFT). The barriers are computed by applying the climbing Nudge Elastic Band (c-NEB) method. From the results surface hopping emerges as the major mode of diffusion. In addition, there is a distinct contribution from kick-out type diffusion in which a CdTe surface atom is kicked outmore » from its position and is replaced by the diffusing sulfur atom. Also, surface vacancy substitution contributes to the concomitant dynamics. There are sites on the B- type surface that are competitively close in terms of the binding energy to the lowest energy site of epitaxy on the surface. The kick-out process is more likely for B-type surface where a Te atom of the surface is displaced by a sulfur adatom. Further, on the B-type surface, subsurface migration of sulfur is indicated. Furthermore, the binding energies of S on CdTe reveal that on the A-type surface, epitaxial sites provide relatively higher binding energies and barriers than on B-type.« less

The use of inverse phase gas chromatography to study the change of surface energy of amorphous lactose as a function of relative humidity and the processes of collapse and crystallisation.

PubMed

Newell, H E; Buckton, G; Butler, D A; Thielmann, F; Williams, D R

2001-04-17

The purpose of this study was to assess the effect of relative humidity (RH) on the surface energy of amorphous lactose. Two samples of amorphous lactose were investigated; a spray dried 100% amorphous material and a ball milled sample of crystalline lactose. The milled sample had less than 1% amorphous content by mass, but on investigation at 0% RH, yielded surface energies comparable to those obtained from the 100% amorphous material, indicating that the surface was amorphous. The effect of increasing humidity was to reduce the dispersive surface energy of the two samples from 36.0 +/- 0.14 and 41.6 +/- 1.4 mJ m(-2) at 0% RH for the spray dried and milled samples respectively, to a value comparable to that obtained for the crystalline alpha-lactose monohydrate of 31.3 +/- 0.41 mJ m(-2). The change in surface energy due to water sorption was only reversible up to 20% RH; after exposure to higher RH values subsequent drying did not result in a return to the original surface energy of the amorphous form. This shows that the surface is reorganising as the glass transition temperature (Tg) is reduced, even though the sample has not collapsed or crystallised. It was possible to follow the collapse behaviour in the column with ease, using a number of different methods.

Probing plasmon resonances of individual aluminum nanoparticles

NASA Astrophysics Data System (ADS)

Wei, Zhongxia; Mao, Peng; Cao, Lu; Song, Fengqi

2018-01-01

The plasmon resonances of individual aluminum nanoparticles are investigated by electron energy-loss spectroscopy (EELS) in scanning transmission electron microscope (STEM). Surface plasmon mode and bulk plasmon mode of Al nanoparticles are clearly characterized in the EEL spectra. Discrete dipole approximation (DDA) calculations show that as the particle diameter increases from 20 nm to 100 nm, the plasmon resonance shifts to lower energy and higher mode of surface plasmon arises when the diameter reaches 60 nm and larger.

Toward 10 meV electron energy-loss spectroscopy resolution for plasmonics.

PubMed

Bellido, Edson P; Rossouw, David; Botton, Gianluigi A

2014-06-01

Energy resolution is one of the most important parameters in electron energy-loss spectroscopy. This is especially true for measurement of surface plasmon resonances, where high-energy resolution is crucial for resolving individual resonance peaks, in particular close to the zero-loss peak. In this work, we improve the energy resolution of electron energy-loss spectra of surface plasmon resonances, acquired with a monochromated beam in a scanning transmission electron microscope, by the use of the Richardson-Lucy deconvolution algorithm. We test the performance of the algorithm in a simulated spectrum and then apply it to experimental energy-loss spectra of a lithographically patterned silver nanorod. By reduction of the point spread function of the spectrum, we are able to identify low-energy surface plasmon peaks in spectra, more localized features, and higher contrast in surface plasmon energy-filtered maps. Thanks to the combination of a monochromated beam and the Richardson-Lucy algorithm, we improve the effective resolution down to 30 meV, and evidence of success up to 10 meV resolution for losses below 1 eV. We also propose, implement, and test two methods to limit the number of iterations in the algorithm. The first method is based on noise measurement and analysis, while in the second we monitor the change of slope in the deconvolved spectrum.

Influence of duration of phosphoric acid pre-etching on bond durability of universal adhesives and surface free-energy characteristics of enamel.

PubMed

Tsujimoto, Akimasa; Barkmeier, Wayne W; Takamizawa, Toshiki; Watanabe, Hidehiko; Johnson, William W; Latta, Mark A; Miyazaki, Masashi

2016-08-01

The purpose of this study was to evaluate the influence of duration of phosphoric acid pre-etching on the bond durability of universal adhesives and the surface free-energy characteristics of enamel. Three universal adhesives and extracted human molars were used. Two no-pre-etching groups were prepared: ground enamel; and enamel after ultrasonic cleaning with distilled water for 30 s to remove the smear layer. Four pre-etching groups were prepared: enamel pre-etched with phosphoric acid for 3, 5, 10, and 15 s. Shear bond strength (SBS) values of universal adhesive after no thermal cycling and after 30,000 or 60,000 thermal cycles, and surface free-energy values of enamel surfaces, calculated from contact angle measurements, were determined. The specimens that had been pre-etched showed significantly higher SBS and surface free-energy values than the specimens that had not been pre-etched, regardless of the aging condition and adhesive type. The SBS and surface free-energy values did not increase for pre-etching times of longer than 3 s. There were no significant differences in SBS values and surface free-energy characteristics between the specimens with and without a smear layer. The results of this study suggest that phosphoric acid pre-etching of enamel improves the bond durability of universal adhesives and the surface free-energy characteristics of enamel, but these bonding properties do not increase for phosphoric acid pre-etching times of longer than 3 s. © 2016 Eur J Oral Sci.

Observation of the spin-polarized surface state in a noncentrosymmetric superconductor BiPd

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

Neupane, Madhab; Alidoust, Nasser; Hosen, M. Mofazzel

Recently, noncentrosymmetric superconductor BiPd has attracted considerable research interest due to the possibility of hosting topological superconductivity. Here in this paper we report a systematic high-resolution angle-resolved photoemission spectroscopy (ARPES) and spin-resolved ARPES study of the normal state electronic and spin properties of BiPd. Our experimental results show the presence of a surface state at higher-binding energy with the location of Dirac point at around 700 meV below the Fermi level. The detailed photon energy, temperature-dependent and spin-resolved ARPES measurements complemented by our first-principles calculations demonstrate the existence of the spin-polarized surface states at high-binding energy. The absence of suchmore » spin-polarized surface states near the Fermi level negates the possibility of a topological superconducting behaviour on the surface. Our direct experimental observation of spin-polarized surface states in BiPd provides critical information that will guide the future search for topological superconductivity in noncentrosymmetric materials.« less

Observation of the spin-polarized surface state in a noncentrosymmetric superconductor BiPd

DOE PAGES

Neupane, Madhab; Alidoust, Nasser; Hosen, M. Mofazzel; ...

2016-11-07

Recently, noncentrosymmetric superconductor BiPd has attracted considerable research interest due to the possibility of hosting topological superconductivity. Here in this paper we report a systematic high-resolution angle-resolved photoemission spectroscopy (ARPES) and spin-resolved ARPES study of the normal state electronic and spin properties of BiPd. Our experimental results show the presence of a surface state at higher-binding energy with the location of Dirac point at around 700 meV below the Fermi level. The detailed photon energy, temperature-dependent and spin-resolved ARPES measurements complemented by our first-principles calculations demonstrate the existence of the spin-polarized surface states at high-binding energy. The absence of suchmore » spin-polarized surface states near the Fermi level negates the possibility of a topological superconducting behaviour on the surface. Our direct experimental observation of spin-polarized surface states in BiPd provides critical information that will guide the future search for topological superconductivity in noncentrosymmetric materials.« less

New more accurate calculations of the ground state potential energy surface of H(3) (+).

PubMed

Pavanello, Michele; Tung, Wei-Cheng; Leonarski, Filip; Adamowicz, Ludwik

2009-02-21

Explicitly correlated Gaussian functions with floating centers have been employed to recalculate the ground state potential energy surface (PES) of the H(3) (+) ion with much higher accuracy than it was done before. The nonlinear parameters of the Gaussians (i.e., the exponents and the centers) have been variationally optimized with a procedure employing the analytical gradient of the energy with respect to these parameters. The basis sets for calculating new PES points were guessed from the points already calculated. This allowed us to considerably speed up the calculations and achieve very high accuracy of the results.

Clouds, surface temperature, and the tropical and subtropical radiation budget

NASA Technical Reports Server (NTRS)

Dhuria, Harbans L.; Kyle, H. Lee

1980-01-01

Solar energy drives both the Earth's climate and biosphere, but the absorbed energy is unevenly distributed over the Earth. The tropical regions receive excess energy which is then transported by atmospheric and ocean currents to the higher latitudes. All regions at a given latitude receive the same top of the atmosphere solar irradiance (insolation). However, the net radiation received from the Sun in the tropics and subtropics varies greatly from one region to another depending on local conditions. Over land, variations in surface albedo are important. Over both land and ocean, surface temperature, cloud amount, and cloud type are also important. The Nimbus-7 cloud and Earth radiation budget (ERB) data sets are used to examine the affect of these parameters.

First-principles calculations of the thermal stability of Ti 3SiC 2(0001) surfaces

NASA Astrophysics Data System (ADS)

Orellana, Walter; Gutiérrez, Gonzalo

2011-12-01

The energetic, thermal stability and dynamical properties of the ternary layered ceramic Ti3SiC2(0001) surface are addressed by density-functional theory calculations and molecular dynamic (MD) simulations. The equilibrium surface energy at 0 K of all terminations is contrasted with thermal stability at high temperatures, which are investigated by ab initio MD simulations in the range of 800 to 1400 °C. We find that the toplayer (sublayer) surface configurations: Si(Ti2) and Ti2(Si) show the lowest surface energies with reconstruction features for Si(Ti2). However, at high temperatures they are unstable, forming disordered structures. On the contrary, Ti1(C) and Ti2(C) despite their higher surface energies, show a remarkable thermal stability at high temperatures preserving the crystalline structures up to 1400 °C. The less stable surfaces are those terminated in C atoms, C(Ti1) and C(Ti2), which at high temperatures show surface dissociation forming amorphous TiCx structures. Two possible atomic scale mechanisms involved in the thermal stability of Ti3SiC2(0001) are discussed.

Performance of large aperture tapered fiber phase conjugate mirror with high pulse energy and 1-kHz repetition rate.

PubMed

Zhao, Zhigang; Dong, Yantao; Pan, Sunqiang; Liu, Chong; Chen, Jun; Tong, Lixin; Gao, Qingsong; Tang, Chun

2012-01-16

A large aperture fused silica tapered fiber phase conjugate mirror is presented with a maximum 70% stimulated Brillouin scattering (SBS) reflectivity, which is obtained with 1 kHz repetition rate, 15 ns pulse width and 38 mJ input pulse energy. To the best of our knowledge, this is the highest SBS reflectivity ever reported by using optical fiber as a phase conjugate mirror for such high pulse repetition rate (1 kHz) and several tens of millijoule (mJ) input pulse energy. The influences of fiber end surface quality and pump pulse widths on SBS reflectivity are investigated experimentally. The results show that finer fiber end surface quality and longer input pulse widths are preferred for obtaining higher SBS reflectivity with higher input pulse energy. Double passing amplification experiments are also performed. 52 mJ pulse energy is achieved at 1 kHz repetition rate, with a reflected SBS pulse width of 1.5 ns and a M(2) factor of 2.3. The corresponding peak power reaches 34.6 MW. Obvious beam quality improvement is observed.

A Mutant Strain of a Surfactant-Producing Bacterium with Increased Emulsification Activity

NASA Astrophysics Data System (ADS)

Liu, Qingmei; Yao, Jianming; Pan, Renrui; Yu, Zengliang

2005-06-01

As reported in this paper, a strain of oil-degrading bacterium Sp-5-3 was determined to belong to Enterobacteriaceae, which would be useful for microbial enhanced oil recovery (MEOR). The aim of our study was to generate a mutant using low energy N+ beam implantation. With 10 keV of energy and 5.2 × 1014 N+/cm2 of dose - the optimum condition, a mutant, S-34, was obtained, which had nearly a 5-fold higher surface and a 13-fold higher of emulsification activity than the wild type. The surface activity was measured by two methods, namely, a surface tension measuring instrument and a recording of the repulsive circle of the oil film; the emulsification activity was scaled through measuring the separating time of the oil-fermentation mixture. The metabolic acid was determined as methane by means of gas chromatography.

Charged Vaidya solution satisfies weak energy condition

NASA Astrophysics Data System (ADS)

Chatterjee, Soumyabrata; Ganguli, Suman; Virmani, Amitabh

2016-07-01

The external matter stress-tensor supporting charged Vaidya solution appears to violate weak energy condition in certain region of the spacetime. Motivated by this, a new interpretation of charged Vaidya solution was proposed by Ori (Class Quant Grav 8:1559, 1991) in which the energy condition continues to be satisfied. In this construction, one glues an outgoing Vaidya solution to the original ingoing Vaidya solution provided the surface where the external stress-tensor vanishes is spacelike. We revisit this study and extend it to higher-dimensions, to AdS settings, and to higher-derivative f( R) theories. In asymptotically flat space context, we explore in detail the case when the mass function m( v) is proportional to the charge function q( v). When the proportionality constant ν = q(v)/m(v) lies in between zero and one, we show that the surface where the external stress-tensor vanishes is spacelike and lies in between the inner and outer apparent horizons.

Effects of surface treatments and bonding types on the interfacial behavior of fiber metal laminate based on magnesium alloy

NASA Astrophysics Data System (ADS)

Zhang, Xi; Ma, Quanyang; Dai, Yu; Hu, Faping; Liu, Gang; Xu, Zouyuan; Wei, Guobing; Xu, Tiancai; Zeng, Qingwen; Xie, Weidong

2018-01-01

Fiber metal laminates based on magnesium alloys (MgFML) with different surface treatments and different bonding types were tested and analyzed. By using dynamic contact angle measurement and scanning electron microscopy (SEM), it was found that phosphating treatment can significantly improve the surface energy and wettability of magnesium alloy, and the surface energy of phosphated magnesium alloy was approximately 50% higher than that of abraded-only magnesium alloy. The single cantilever beam (SCB) test showed that the interfacial fracture energies of directly bonded MgFMLs based on abraded-only magnesium and abraded + phosphated magnesium were 650 J/m2 and 1030 J/m2, respectively, whereas the interfacial fracture energies of indirectly bonded MgFMLs were 1650 J/m2 and 2260 J/m2, respectively. Phosphating treatment and modified polypropylene interleaf were observed to improve the tensile strength and interfacial fracture toughness of MgFML. In addition, the rougher surface was more conducive to enhance the bonding strength and interfacial fracture toughness of MgFML.

Synergy and Self-organization in Tribosystem’s evolution. Energy Model of Friction

NASA Astrophysics Data System (ADS)

Fedorov, S. V.; Assenova, E.

2018-01-01

Different approaches are known to treat self-organization in tribosystems, related to the structural adaptation in the formation of dissipative surface structures and of frictional or tribo-films, using of synergistic modifying of layers and coatings, e.g. of the selective material transfer during friction, etc. Regarding tribological processes in contact systems, self-organization is observed as spontaneous creation of higher ordered structures during the contact interaction. The proposed paper considers friction as process of transformation and dissipation of energy and process of elasto-plastic deformation localized in thin surface layers of the interacting bodies. Еnergetic interpretation of friction is proposed. Based on the energy balance equations of friction, the evolution of tribosystems is followed in its adaptive-dissipative character. It reflects the variable friction surfaces compatibility and the nonlinear dynamics of friction evolution. Structural-energy relationships in the contacting surfaces evolution are obtained. Maximum of tribosystem’s efficiency during the evolution is the stage of self-organzation of the friction surface layers, which is a state of abnormal low friction and wear.

Introduction to Time of Flight Positron Annihilation Induced Auger Spectroscopy (TOF-PAES)

NASA Astrophysics Data System (ADS)

Joglekar, Prasad; Kalaskar, Sushant; Shastry, Karthik; Satyal, Suman; Weiss, Alex

2009-10-01

Time of flight- positron annihilation induced auger electron spectroscopy (TOF-PAES) is extremely surface selective with close to 95% of the PAES signal stemming from the top-most atomic layer. In PAES, a beam of low energy (1eV -- 25eV) positrons is made incident on a surface where they become trapped in an image potential well. A fraction (up to several percent) of the positrons in the surface state annihilate with the core electrons of atoms at the surface resulting in core-holes. Electrons in higher levels can fill these core-hole via an Auger transition in which the energy associated with this filling the core hole is transferred to another electron which can leave the atom and the surface. The energy of the outgoing (Auger) electrons is characteristic of the energy levels of the atom and can be used to identify the specific element taking part in the transition. In this talk I will present a brief review of how the TOF PAES technique can be used to obtain Auger spectra that is completely free of secondary electron background.

Investigations on the Influence of Parameters During Electron Beam Surface Hardening Using the Flash Technique

NASA Astrophysics Data System (ADS)

Grafe, S.; Hengst, P.; Buchwalder, A.; Zenker, R.

2018-06-01

The electron beam hardening (EBH) process is one of today’s most innovative industrial technologies. Due to the almost inertia-free deflection of the EB (up to 100 kHz), the energy transfer function can be adapted locally to the component geometry and/or loading conditions. The current state-of-the-art technology is that of EBH with continuous workpiece feed. Due to the large range of parameters, the potentials and limitations of EBH using the flash technique (without workpiece feed) have not been investigated sufficiently to date. The aim of this research was to generate surface isothermal energy transfer within the flash field. This paper examines the effects of selected process parameters on the EBH surface layer microstructure and the properties achieved when treating hardened and tempered C45E steel. When using constant point distribution within the flash field and a constant beam current, surface isothermal energy input was not generated. However, by increasing the deflection frequency, point density and beam current, a more homogeneous EBH surface layer microstructure could be achieved, along with higher surface hardness and greater surface hardening depths. Furthermore, using temperature-controlled power regulation, surface isothermal energy transfer could be realised over a larger area in the centre of the sample.

Strain-induced structure transformations on Si(111) and Ge(111) surfaces: a combined density-functional and scanning tunneling microscopy study.

PubMed

Zhachuk, R; Teys, S; Coutinho, J

2013-06-14

Si(111) and Ge(111) surface formation energies were calculated using density functional theory for various biaxial strain states ranging from -0.04 to 0.04, and for a wide set of experimentally observed surface reconstructions: 3 × 3, 5 × 5, 7 × 7 dimer-adatom-stacking fault reconstructions and c(2 × 8), 2 × 2, and √3×√3 adatoms based surfaces. The calculations are compared with scanning tunneling microscopy data obtained on stepped Si(111) surfaces and on Ge islands grown on a Si(111) substrate. It is shown that the surface structure transformations observed in these strained systems are accounted for by a phase diagram that relates the equilibrium surface structure to the applied strain. The calculated formation energy of the unstrained Si(111)-9 × 9 dimer-adatom-stacking fault surface is reported for the first time and it is higher than corresponding energies of Si(111)-5 × 5 and Si(111)-7 × 7 dimer-adatom-stacking fault surfaces as expected. We predict that the Si(111) surface should adopt a c(2 × 8) reconstruction when tensile strain is above 0.03.

Positronium reflection and positronium beams

NASA Technical Reports Server (NTRS)

Weber, M.; Tang, S.; Khatri, R.; Berko, S.; Canter, K. F.; Lynn, K. G.; Mills, A. P., Jr.; Roellig, L. O.; Viescas, A. J.

1990-01-01

Specular reflection of positronium, Ps was observed and that there is adequate intensity at higher energies to make further study worthwhile was established. The scattering appears to be restricted to the outermost surface with a mean free path of (0.75 + or - 0.15)A for Ps in LiF(100). With a greater intensity Ps beam one should see higher order diffraction beams as the result of the periodicity of the surface. Ps diffraction thus offers the possibility of being a novel and valuable probe to study the outermost surface and to study adsorbants on it. Two methods for producing Ps beams are described.

Energy output reduction and surface alteration of quartz and sapphire tips following Er:YAG laser contact irradiation for tooth enamel ablation.

PubMed

Eguro, Toru; Aoki, Akira; Maeda, Toru; Takasaki, Aristeo Atsushi; Hasegawa, Mitsuru; Ogawa, Masaaki; Suzuki, Takanori; Yonemoto, Kazuaki; Ishikawa, Isao; Izumi, Yuichi; Katsuumi, Ichiroh

2009-10-01

Despite the recent increase in application of Er:YAG laser for various dental treatments, limited information is available regarding the contact tips. This study examined the changes in energy output and surface condition of quartz and sapphire contact tips after Er:YAG laser contact irradiation for tooth enamel ablation. Ten sets of unused quartz or sapphire contact tips were employed for contact irradiation to sound enamel of extracted teeth. The teeth were irradiated with Er:YAG laser at approximately 75 J/cm(2)/pulse and 20 Hz under water spray for 60 minutes. The energy output was measured before and every 5 minutes after irradiation, and the changes in morphology and chemical composition of the contact surface were analyzed. The energy output significantly decreased with time in both tips. The energy output from the sapphire tips was generally higher on average than that of the quartz. The contact surfaces of all the used quartz tips were concave and irregular. Most of the sapphire tips also appeared rough with crater formation and fractures, except for a few tips in which a high energy output and the original smooth surface were maintained. Spots of melted tooth substances were seen attached to the surface of both tips. In contact enamel ablation, the sapphire tip appeared to be more resistant than the quartz tip. The quartz tips showed similar patterns of energy reduction and surface alteration, whereas the sapphire tips revealed a wider and more characteristic variation among tips. Lasers Surg. Med. 41:595-604, 2009. (c) 2009 Wiley-Liss, Inc.

Nitrile versus isonitrile adsorption at interstellar grain surfaces. II. Carbonaceous aromatic surfaces

NASA Astrophysics Data System (ADS)

Bertin, M.; Doronin, M.; Michaut, X.; Philippe, L.; Markovits, A.; Fillion, J.-H.; Pauzat, F.; Ellinger, Y.; Guillemin, J.-C.

2017-12-01

Context. Almost 20% of the 200 different species detected in the interstellar and circumstellar media present a carbon atom linked to nitrogen by a triple bond. Of these 37 molecules, 30 are nitrile R-CN compounds, the remaining 7 belonging to the isonitrile R-NC family. How these species behave in their interactions with the grain surfaces is still an open question. Aims: In a previous work, we have investigated whether the difference between nitrile and isonitrile functional groups may induce differences in the adsorption energies of the related isomers at the surfaces of interstellar grains of various nature and morphologies. This study is a follow up of this work, where we focus on the adsorption on carbonaceous aromatic surfaces. Methods: The question is addressed by means of a concerted experimental and theoretical approach of the adsorption energies of CH3CN and CH3NC on the surface of graphite (with and without surface defects). The experimental determination of the molecule and surface interaction energies is carried out using temperature-programmed desorption in an ultra-high vacuum between 70 and 160 K. Theoretically, the question is addressed using first-principle periodic density functional theory to represent the organised solid support. Results: The adsorption energy of each compound is found to be very sensitive to the structural defects of the aromatic carbonaceous surface: these defects, expected to be present in a large numbers and great diversity on a realistic surface, significantly increase the average adsorption energies to more than 50% as compared to adsorption on perfect graphene planes. The most stable isomer (CH3CN) interacts more efficiently with the carbonaceous solid support than the higher energy isomer (CH3NC), however.

The origin of unequal bond lengths in the C 1B 2 state of SO 2: Signatures of high-lying potential energy surface crossings in the low-lying vibrational structure

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

Park, G. Barratt; Jiang, Jun; Field, Robert W.

Here the C 1B 2 state of SO 2 has a double-minimum potential in the antisymmetric stretch coordinate, such that the minimum energy geometry has nonequivalent SO bond lengths. The asymmetry in the potential energy surface is expressed as a staggering in the energy levels of the v' 3 progression. We have recently made the first observation of low-lying levels with odd quanta of v' 3, which allows us--in the current work--to characterize the origins of the level staggering. Our work demonstrates the usefulness of low-lying vibrational level structure, where the character of the wavefunctions can be relatively easily understood,more » to extract information about dynamically important potential energy surface crossings that occur at much higher energy. The measured staggering pattern is consistent with a vibronic coupling model for the double-minimum, which involves direct coupling to the bound 2 1A 1 state and indirect coupling with the repulsive 3 1A 1 state. The degree of staggering in the v' 3 levels increases with quanta of bending excitation, which is consistent with the approach along the C state potential energy surface to a conical intersection with the 2 1A 1 surface at a bond angle of ~145°.« less

The origin of unequal bond lengths in the C 1B 2 state of SO 2: Signatures of high-lying potential energy surface crossings in the low-lying vibrational structure

DOE PAGES

Park, G. Barratt; Jiang, Jun; Field, Robert W.

2016-04-14

Here the C 1B 2 state of SO 2 has a double-minimum potential in the antisymmetric stretch coordinate, such that the minimum energy geometry has nonequivalent SO bond lengths. The asymmetry in the potential energy surface is expressed as a staggering in the energy levels of the v' 3 progression. We have recently made the first observation of low-lying levels with odd quanta of v' 3, which allows us--in the current work--to characterize the origins of the level staggering. Our work demonstrates the usefulness of low-lying vibrational level structure, where the character of the wavefunctions can be relatively easily understood,more » to extract information about dynamically important potential energy surface crossings that occur at much higher energy. The measured staggering pattern is consistent with a vibronic coupling model for the double-minimum, which involves direct coupling to the bound 2 1A 1 state and indirect coupling with the repulsive 3 1A 1 state. The degree of staggering in the v' 3 levels increases with quanta of bending excitation, which is consistent with the approach along the C state potential energy surface to a conical intersection with the 2 1A 1 surface at a bond angle of ~145°.« less

Heating and flooding: A unified approach for rapid generation of free energy surfaces

NASA Astrophysics Data System (ADS)

Chen, Ming; Cuendet, Michel A.; Tuckerman, Mark E.

2012-07-01

We propose a general framework for the efficient sampling of conformational equilibria in complex systems and the generation of associated free energy hypersurfaces in terms of a set of collective variables. The method is a strategic synthesis of the adiabatic free energy dynamics approach, previously introduced by us and others, and existing schemes using Gaussian-based adaptive bias potentials to disfavor previously visited regions. In addition, we suggest sampling the thermodynamic force instead of the probability density to reconstruct the free energy hypersurface. All these elements are combined into a robust extended phase-space formalism that can be easily incorporated into existing molecular dynamics packages. The unified scheme is shown to outperform both metadynamics and adiabatic free energy dynamics in generating two-dimensional free energy surfaces for several example cases including the alanine dipeptide in the gas and aqueous phases and the met-enkephalin oligopeptide. In addition, the method can efficiently generate higher dimensional free energy landscapes, which we demonstrate by calculating a four-dimensional surface in the Ramachandran angles of the gas-phase alanine tripeptide.

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.

Theoretical Study of Tautomerization Reactions for the Ground and First Excited Electronic States of Adenine

NASA Technical Reports Server (NTRS)

Salter, Latasha M.; Chaban, Galina M.; Kwak, Dochan (Technical Monitor)

2002-01-01

Geometrical structures and energetic properties for different tautomers of adenine are calculated in this study, using multi-configurational wave functions. Both the ground and the lowest singlet excited state potential energy surfaces are studied. Four tautomeric forms are considered, and their energetic order is found to be different on the ground and the excited state potential energy surfaces. Minimum energy reaction paths are obtained for hydrogen atom transfer (tautomerization) reactions in the ground and the lowest excited electronic states. It is found that the barrier heights and the shapes of the reaction paths are different for the ground and the excited electronic states, suggesting that the probability of such tautomerization reaction is higher on the excited state potential energy surface. This tautomerization process should become possible in the presence of water or other polar solvent molecules and should play an important role in the photochemistry of adenine.

Drop-wise and film-wise water condensation processes occurring on metallic micro-scaled surfaces

NASA Astrophysics Data System (ADS)

Starostin, Anton; Valtsifer, Viktor; Barkay, Zahava; Legchenkova, Irina; Danchuk, Viktor; Bormashenko, Edward

2018-06-01

Water condensation was studied on silanized (superhydrophobic) and fluorinated (superoleophobic) micro-rough aluminum surfaces of the same topography. Condensation on superhydrophobic surfaces occurred via film-wise mechanism, whereas on superoleophobic surfaces it was drop-wise. The difference in the pathways of condensation was attributed to the various energy barriers separating the Cassie and Wenzel wetting states on the investigated surfaces. The higher barriers inherent for superoleophobic surfaces promoted the drop-wise condensation. Triple-stage kinetics of growth of droplets condensed on superoleophobic surfaces is reported and discussed.

Distinct effects of Cr bulk doping and surface deposition on the chemical environment and electronic structure of the topological insulator Bi2Se3

NASA Astrophysics Data System (ADS)

Yilmaz, Turgut; Hines, William; Sun, Fu-Chang; Pletikosić, Ivo; Budnick, Joseph; Valla, Tonica; Sinkovic, Boris

2017-06-01

In this report, it is shown that Cr doped into the bulk and Cr deposited on the surface of Bi2Se3 films produced by molecular beam epitaxy (MBE) have strikingly different effects on both the electronic structure and chemical environment. Angle resolved photoemission spectroscopy (ARPES) shows that Cr doped into the bulk opens a surface state energy gap which can be seen at room temperature; much higher than the measured ferromagnetic transition temperature of ≈10 K. On the other hand, similar ARPES measurements show that the surface states remain gapless down to 15 K for films with Cr surface deposition. In addition, core-level photoemission spectroscopy of the Bi 5d, Se 3d, and Cr 3p core levels show distinct differences in the chemical environment for the two methods of Cr introduction. Surface deposition of Cr results in the formation of shoulders on the lower binding energy side for the Bi 5d peaks and two distinct Cr 3p peaks indicative of two Cr sites. These striking differences suggests an interesting possibility that better control of doping at only near surface region may offer a path to quantum anomalous Hall states at higher temperatures than reported in the literature.

Research on aspheric focusing lens processing and testing technology in the high-energy laser test system

NASA Astrophysics Data System (ADS)

Liu, Dan; Fu, Xiu-hua; Jia, Zong-he; Wang, Zhe; Dong, Huan

2014-08-01

In the high-energy laser test system, surface profile and finish of the optical element are put forward higher request. Taking a focusing aspherical zerodur lens with a diameter of 100mm as example, using CNC and classical machining method of combining surface profile and surface quality of the lens were investigated. Taking profilometer and high power microscope measurement results as a guide, by testing and simulation analysis, process parameters were improved constantly in the process of manufacturing. Mid and high frequency error were trimmed and improved so that the surface form gradually converged to the required accuracy. The experimental results show that the final accuracy of the surface is less than 0.5μm and the surface finish is □, which fulfils the accuracy requirement of aspherical focusing lens in optical system.

Plasma interaction with emmissive surface with Debye-scale grooves

NASA Astrophysics Data System (ADS)

Schweigert, Irina; Burton, Thomas S.; Thompson, Gregory B.; Langendorf, Samuel; Walker, Mitchell L. R.; Keidar, Michael

2018-04-01

The sheath development over emissive grooved surface in dc discharge plasma controlled by an electron beam is studied in the experiment and in 2D kinetic simulations. Grooved hexagonal boron nitride surfaces with different aspect ratios, designed to mimic the erosion channels, were exposed to an argon plasma. The characteristic size of the grooves (1 mm and 5 mm) is about of the Debye length. The secondary electrons emission from the grooved surfaces is provided by the bombardment with energetic electrons originated from the heated powered cathode. The transition between a developed and a collapsed sheaths near emissive surface takes place with an increase of the beam electron energy. For grooved emissive surfaces, the sheath transition happens at essentially higher voltage compared to the planar one. This phenomenon is analyzed in the terms of the electron energy distribution function.

Modeling of charged particles trajectories in order to optimize the design of a new, higher resolution, Time of flight- Positron Annihilation Induced Auger Electron Spectroscopy (TOF PAES) System

NASA Astrophysics Data System (ADS)

Joglekar, Prasad; Lim, L.; Satyal, Suman; Kalaskar, Sushant; Shastry, K.; Weiss, Alex

2011-03-01

Time of Flight Positron Annihilation Induced~Auger Electron Spectroscopy~(TOF PAES) is a surface analytical technique with high surface selectivity. TOF PAES is used to study elemental composition, surface defects, and various energy loss mechanisms. Positrons incident on the sample surface at low energies can be trapped in an image-potential well just above the surface Prior to annihilation. Consequently it is possible to use positron annihilation related signals to selectively probe the top-most atomic layer. This poster presents the results of modeling of the charge particle beam transport system performed in connection with the optimization of the the design of the new TOF-PAES system currently under construction at U T Arlington. The system will incorporate a 2 m long drift tube in order to achieve better energy resolution than our previous TOF-PAES system design which used a 1 m long drift tube NSF DMR 0907679, Welch Foundation Y 1100.

Surface damage studies of ETFE polymer bombarded with low energy Si ions (⩽100 keV)

NASA Astrophysics Data System (ADS)

Minamisawa, Renato Amaral; Almeida, Adelaide De; Budak, Satilmis; Abidzina, Volha; Ila, Daryush

2007-08-01

Surface studies of ethylenetetrafluoroethylene (ETFE), bombarded with Si in a high-energy tandem Pelletron accelerator, have recently been reported. Si ion bombardment with a few MeV to a few hundred keV energies was shown to be sufficient to produce damage on ETFE film. We report here the use of a low energy implanter with Si ion energies lower than 100 keV, to induce changes on ETFE films. In order to determine the radiation damage, ETFE bombarded films were simulated with SRIM software and analyzed with optical absorption photometry (OAP), Raman and Fourier transform infrared-attenuated total reflectance (FTIR-ATR) spectroscopy to show quantitatively the physical and chemical property changes. Carbonization occurs following higher dose implantation, and hydroperoxides were formed following dehydroflorination of the polymer.

Surface free energy predominates in cell adhesion to hydroxyapatite through wettability.

PubMed

Nakamura, Miho; Hori, Naoko; Ando, Hiroshi; Namba, Saki; Toyama, Takeshi; Nishimiya, Nobuyuki; Yamashita, Kimihiro

2016-05-01

The initial adhesion of cells to biomaterials is critical in the regulation of subsequent cell behaviors. The purpose of this study was to investigate a mechanism through which the surface wettability of biomaterials can be improved and determine the effects of biomaterial surface characteristics on cellular behaviors. We investigated the surface characteristics of various types of hydroxyapatite after sintering in different atmospheres and examined the effects of various surface characteristics on cell adhesion to study cell-biomaterial interactions. Sintering atmosphere affects the polarization capacity of hydroxyapatite by changing hydroxide ion content and grain size. Compared with hydroxyapatite sintered in air, hydroxyapatite sintered in saturated water vapor had a higher polarization capacity that increased surface free energy and improved wettability, which in turn accelerated cell adhesion. We determined the optimal conditions of hydroxyapatite polarization for the improvement of surface wettability and acceleration of cell adhesion. Copyright © 2016 Elsevier B.V. All rights reserved.

Surface energy fluxes on four slope sites during FIFE 1988

NASA Technical Reports Server (NTRS)

Nie, D.; Demetriades-Shah, T.; Kanemasu, E. T.

1992-01-01

Four slopes (facing north, south, east, and west) in the Konza Prairie Research Natural Area were selected to study the effect of topography on surface energy balance and other micrometeorological variables. Energy fluxes, air temperature, and vapor pressure were measured on the slopes throughout the 1988 growing season. Net radiation was highest on the south facing slope and lowest on the north facing slope, and the difference was more than 150 W/sq m (20-30 percent) at solar noon. For daily averages the difference was about 25 W/sq m (15 percent) early in the season and increased to about 60 W/sq m (30-50 percent) in September. Soil heat fluxes were similar for all the slopes. The absolute values of sensible heat flux were consistently lower on the north facing slope compared with other slopes. The south facing slope had the greatest day-to-day fluctuation in latent heat flux as a result of the interaction of net radiation, soil moisture, and green leaf area. Differences were found in the partitioning of the available energy among the slopes, and the north facing slope had a higher percentage of energy dissipated into latent heat flux. The north facing slope had higher air temperatures during the day and higher vapor pressures both during the day and at night when the wind was from the south.

Higher Order Multipole Potentials and Electrostatic Screening Effects on Cohesive Energy and Bulk Modulus of Metallic Nanoparticles

NASA Astrophysics Data System (ADS)

Barakat, T.

2011-12-01

Higher order multipole potentials and electrostatic screening effects are introduced to incorporate the dangling bonds on the surface of a metallic nanopaticle and to modify the coulomb like potential energy terms, respectively. The total interaction energy function for any metallic nanoparticle is represented in terms of two- and three-body potentials. The two-body part is described by dipole-dipole interaction potential, and in the three-body part, triple-dipole (DDD) and dipole-dipole-quadrupole (DDQ) terms are included. The size-dependent cohesive energy and bulk modulus are observed to decrease with decreasing sizes, a result which is in good agreement with the experimental values of Mo and W nanoparticles.

Ground and excited states of vanadium hydroxide isomers and their cations, VOH0,+ and HVO0,+

NASA Astrophysics Data System (ADS)

Miliordos, Evangelos; Harrison, James F.; Hunt, Katharine L. C.

2013-03-01

Employing correlation consistent basis sets of quadruple-zeta quality and applying both multireference configuration interaction and single-reference coupled cluster methodologies, we studied the electronic and geometrical structure of the [V,O,H]0,+ species. The electronic structure of HVO0,+ is explained by considering a hydrogen atom approaching VO0,+, while VOH0,+ molecules are viewed in terms of the interaction of V+,2+ with OH-. The potential energy curves for H-VO0,+ and V0,+-OH have been constructed as functions of the distance between the interacting subunits, and the potential energy curves have also been determined as functions of the H-V-O angle. For the stationary points that we have located, we report energies, geometries, harmonic frequencies, and dipole moments. We find that the most stable bent HVO0,+ structure is lower in energy than any of the linear HVO0,+ structures. Similarly, the most stable state of bent VOH is lower in energy than the linear structures, but linear VOH+ is lower in energy than bent VOH+. The global minimum on the potential energy surface for the neutral species is the tilde{X}^3A″ state of bent HVO, although the tilde{X}^5A″ state of bent VOH is less than 5 kcal/mol higher in energy. The global minimum on the potential surface for the cation is the tilde{X}^4Σ ^- state of linear VOH+, with bent VOH+ and bent HVO+ both more than 10 kcal/mol higher in energy. For the neutral species, the bent geometries exhibit significantly higher dipole moments than the linear structures.

Secondary Electron Emission Spectroscopy of Diamond Surfaces

NASA Technical Reports Server (NTRS)

Krainsky, Isay L.; Asnin, Vladimir M.; Petukhov, Andre G.

1999-01-01

This report presents the results of the secondary electron emission spectroscopy study of hydrogenated diamond surfaces for single crystals and chemical vapor-deposited polycrystalline films. One-electron calculations of Auger spectra of diamond surfaces having various hydrogen coverages are presented, the major features of the experimental spectra are explained, and a theoretical model for Auger spectra of hydrogenated diamond surfaces is proposed. An energy shift and a change in the line shape of the carbon core-valence-valence (KVV) Auger spectra were observed for diamond surfaces after exposure to an electron beam or by annealing at temperatures higher than 950 C. This change is related to the redistribution of the valence-band local density of states caused by hydrogen desorption from the surface. A strong negative electron affinity (NEA) effect, which appeared as a large, narrow peak in the low-energy portion of the spectrum of the secondary electron energy distribution, was also observed on the diamond surfaces. A fine structure in this peak, which was found for the first time, reflected the energy structure of the bottom of the conduction band. Further, the breakup of the bulk excitons at the surface during secondary electron emission was attributed to one of the features of this structure. The study demonstrated that the NEA type depends on the extent of hydrogen coverage of the diamond surface, changing from the true type for the completely hydrogenated surface to the effective type for the partially hydrogenated surface.

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.

The Effect of n vs. iso Isomerization on the Thermophysical Properties of Aromatic and Non-aromatic Ionic Liquids.

PubMed

Rodrigues, Ana S M C; Almeida, Hugo F D; Freire, Mara G; Lopes-da-Silva, José A; Coutinho, João A P; Santos, Luís M N B F

2016-09-15

This work explores the n vs. iso isomerization effects on the physicochemical properties of different families of ionic liquids (ILs) with variable aromaticity and ring size. This study comprises the experimental measurements, in a wide temperature range, of the ILs' thermal behavior, heat capacities, densities, refractive indices, surface tensions, and viscosities. The results here reported show that the presence of the iso -alkyl group leads to an increase of the temperature of the glass transition, T g . The iso- pyrrolidinium (5 atoms ring cation core) and iso -piperidinium (6 atoms ring cation core) ILs present a strong differentiation in the enthalpy and entropy of melting. Non-aromatic ILs have higher molar heat capacities due to the increase of the atomic contribution, whereas it was not found any significant differentiation between the n and iso -alkyl isomers. A small increase of the surface tension was observed for the non-aromatic ILs, which could be related to their higher cohesive energy of the bulk, while the lower surface entropy observed for the iso isomers indicates a structural resemblance between the IL bulk and surface. The significant differentiation between ILs with a 5 and 6 atoms ring cation in the n -alkyl series (where 5 atoms ring cations have higher surface entropy) is an indication of a more efficient arrangement of the non-polar region at the surface in ILs with smaller cation cores. The ILs constituted by non-aromatic piperidinium cation, and iso -alkyl isomers were found to be the most viscous among the studied ILs due to their higher energy barriers for shear stress.

Tough Adhesives for Diverse Wet Surfaces

PubMed Central

Li, J.; Celiz, A. D.; Yang, J.; Yang, Q.; Wamala, I.; Whyte, W.; Seo, B. R.; Vasilyev, N. V.; Vlassak, J. J.; Suo, Z.; Mooney, D. J.

2018-01-01

Adhesion to wet and dynamic surfaces, including biological tissues, is important in many fields, but has proven extremely challenging. Existing adhesives are either cytotoxic, adhere weakly to tissues, or cannot be utilized in wet environments. We report a bio-inspired design for adhesives consisting of two layers: an adhesive surface and a dissipative matrix. The former adheres to the substrate by electrostatic interactions, covalent bonds, and physical interpenetration. The latter amplifies energy dissipation through hysteresis. The two layers synergistically lead to higher adhesion energy on wet surfaces than existing adhesives. Adhesion occurs within minutes, independent of blood exposure, and compatible with in vivo dynamic movements. This family of adhesives may be useful in many areas of application, including tissue adhesives, wound dressings and tissue repair. PMID:28751604

New Display-type Analyzer for Three-dimensional Fermi Surface Mapping and Atomic Orbital Analysis

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

Takahashi, Nobuaki; Matsuda, Hiroyuki; Shigenai, Shin

2007-01-19

We have developed and installed a new Display-type ANAlyzer (DIANA) at Ritsumeikan SR center BL-7. We measured the angle-integrated energy distribution curve of poly-crystal gold and the photoelectron intensity angular distribution (PIAD) of HOPG to estimate the total energy resolution and to check the condition of the analyzer. The total energy resolution ({delta}E/E) is up to 0.78%, which is much higher than the old type. The PIAD of HOPG we obtained was the ring pattern as expected. Therefore, a detailed three-dimensional Fermi surface mapping and an analysis of the atomic orbitals constituting the electron energy bands are possible by combiningmore » them with a linearly polarized synchrotron radiation.« less

Simulation of Surface Energy Fluxes and Snow Interception Using a Higher Order Closure Multi-Layer Soil-Vegetation-Atmospheric Model: The Effect of Canopy Shape and Structure

NASA Astrophysics Data System (ADS)

McGowan, L. E.; Dahlke, H. E.; Paw U, K. T.

2015-12-01

Snow cover is a critical driver of the Earth's surface energy budget, climate change, and water resources. Variations in snow cover not only affect the energy budget of the land surface but also represent a major water supply source. In California, US estimates of snow depth, extent, and melt in the Sierra Nevada are critical to estimating the amount of water available for both California agriculture and urban users. However, accurate estimates of snow cover and snow melt processes in forested area still remain a challenge. Canopy structure influences the vertical and spatiotemporal distribution of snow, and therefore ultimately determines the degree and extent by which snow alters both the surface energy balance and water availability in forested regions. In this study we use the Advanced Canopy-Atmosphere-Soil algorithm (ACASA), a multi-layer soil-vegetation-atmosphere numerical model, to simulate the effect of different snow-covered canopy structures on the energy budget, and temperature and other scalar profiles within different forest types in the Sierra Nevada, California. ACASA incorporates a higher order turbulence closure scheme which allows the detailed simulation of turbulent fluxes of heat and water vapor as well as the CO2 exchange of several layers within the canopy. As such ACASA can capture the counter gradient fluxes within canopies that may occur frequently, but are typically unaccounted for, in most snow hydrology models. Six different canopy types were modeled ranging from coniferous forests (e.g. most biomass near the ground) to top-heavy (e.g. most biomass near the top of the crown) deciduous forests to multi-layered forest canopies (e.g. mixture of young and mature trees). Preliminary results indicate that the canopy shape and structure associated with different canopy types fundamentally influence the vertical scalar profiles (including those of temperature, moisture, and wind speed) in the canopy and thus alter the interception and snow melt dynamics in forested land surfaces. The turbulent transport dynamics, including counter-gradient fluxes, and radiation features including land surface albedo, are discussed in the context of the snow energy balance.

Multiple scattering effects with cyclical terms in active remote sensing of vegetated surface using vector radiative transfer theory

USDA-ARS?s Scientific Manuscript database

The energy transport in a vegetated (corn) surface layer is examined by solving the vector radiative transfer equation using a numerical iterative approach. This approach allows a higher order that includes the multiple scattering effects. Multiple scattering effects are important when the optical t...

A comparative study on carbon, boron-nitride, boron-phosphide and silicon-carbide nanotubes based on surface electrostatic potentials and average local ionization energies.

PubMed

Esrafili, Mehdi D; Behzadi, Hadi

2013-06-01

A density functional theory study was carried out to predict the electrostatic potentials as well as average local ionization energies on both the outer and the inner surfaces of carbon, boron-nitride (BN), boron-phosphide (BP) and silicon-carbide (SiC) single-walled nanotubes. For each nanotube, the effect of tube radius on the surface potentials and calculated average local ionization energies was investigated. It is found that SiC and BN nanotubes have much stronger and more variable surface potentials than do carbon and BP nanotubes. For the SiC, BN and BP nanotubes, there are characteristic patterns of positive and negative sites on the outer lateral surfaces. On the other hand, a general feature of all of the systems studied is that stronger potentials are associated with regions of higher curvature. According to the evaluated surface electrostatic potentials, it is concluded that, for the narrowest tubes, the water solubility of BN tubes is slightly greater than that of SiC followed by carbon and BP nanotubes.

Enantiospecific adsorption of propranolol enantiomers on naturally chiral copper surface: A molecular dynamics simulation investigation

NASA Astrophysics Data System (ADS)

Sedghamiz, Tahereh; Bahrami, Maryam; Ghatee, Mohammad Hadi

2017-04-01

Adsorption of propranolol enantiomers on naturally chiral copper (Cu(3,1,17)S) and achiral copper (Cu(100)) surfaces were studied by molecular dynamics simulation to unravel the features of adsorbate-adsorbent enantioselectivity. Adsorption of S- and R-propranolol on Cu(3,1,17)S terraces (with 100 plane) leads mainly to endo- and exo-conformers, respectively. Simulated pair correlation function (g(r)) and mean square displacement (MSD) were analyzed to identify adsorption sites of enantiomers on Cu(3,1,17)S substrate surface, and their simulated binding energies were used to access the adsorption strength. According to (g(r)), R-propranolol adsorbs via naphtyl group while S-propranolol mainly adsorbs through chain group. R-enantiomer binds more tightly to the chiral substrate surface than S-enantiomer as indicated by a higher simulated binding energy by 2.74 kJ mol-1 per molecule. The difference in binding energies of propranolol enantiomers on naturally chiral Cu(3,1,17)S is almost six times larger than on the achiral Cu(100) surface, which substantiates the appreciably strong specific enantioselective adsorption on the former surface.

Diffusion dynamics of the Li+ ion on a model surface of amorphous carbon: a direct molecular orbital dynamics study.

PubMed

Tachikawa, Hiroto; Shimizu, Akira

2005-07-14

Diffusion processes of the Li+ ion on a model surface of amorphous carbon (Li+C96H24 system) have been investigated by means of the direct molecular orbital (MO) dynamics method at the semiempirical AM1 level. The total energy and energy gradient on the full-dimensional AM1 potential energy surface were calculated at each time step in the dynamics calculation. The optimized structure, where Li+ is located in the center of the cluster, was used as the initial structure at time zero. The dynamics calculation was carried out in the temperature range 100-1000 K. The calculations showed that the Li+ ion vibrates around the equilibrium point below 200 K, while the Li+ ion moves on the surface above 250 K. At intermediate temperatures (300 K < T < 400 K), the ion moves on the surface and falls in the edge regions of the cluster. At higher temperatures (600 K < T), the Li+ ion transfers freely on the surface and edge regions. The diffusion pathway of the Li+ ion was discussed on the basis of theoretical results.

CAD/CAM milled complete removable dental prostheses: An in vitro evaluation of biocompatibility, mechanical properties, and surface roughness.

PubMed

Srinivasan, Murali; Gjengedal, Harald; Cattani-Lorente, Maria; Moussa, Mira; Durual, Stéphane; Schimmel, Martin; Müller, Frauke

2018-03-06

This study compared the biocompatibility, mechanical properties, and surface roughness of a pre-polymerized polymethyl methacrylate (PMMA) resin for CAD/CAM complete removable dental prostheses (CRDPs) and a traditional heat-polymerized PMMA resin. Two groups of resin substrates [Control (RC): conventional PMMA; Test (RA): CAD/CAM PMMA] were fabricated. Human primary osteoblasts and mouse embryonic-fibroblasts were cultured for biocompatibility assays. Mechanical properties and surface roughness were compared. ANOVA revealed no difference between the resin groups in the biocompatibility assays. RA demonstrated a higher elastic modulus (p=0.002), young's modulus (p=0.002), plastic energy (p=0.002), ultimate strength (p=0.0004), yield point (p=0.016), strain at yield point (p=0.037), and toughness (p<0.0001); while RC displayed a higher elastic energy (p<0.0001). Laser profilometry concluded a rougher surface profile (p<0.0001) for RA. This study concluded that the tested CAD/CAM resin was equally biocompatible and presented with improved mechanical properties than the traditional heat-polymerized PMMA resin used in the fabrication of CRDPs.

Modeling of single film bubble and numerical study of the plateau structure in foam system

NASA Astrophysics Data System (ADS)

Sun, Zhong-guo; Ni, Ni; Sun, Yi-jie; Xi, Guang

2018-02-01

The single-film bubble has a special geometry with a certain amount of gas shrouded by a thin layer of liquid film under the surface tension force both on the inside and outside surfaces of the bubble. Based on the mesh-less moving particle semi-implicit (MPS) method, a single-film double-gas-liquid-interface surface tension (SDST) model is established for the single-film bubble, which characteristically has totally two gas-liquid interfaces on both sides of the film. Within this framework, the conventional surface free energy surface tension model is improved by using a higher order potential energy equation between particles, and the modification results in higher accuracy and better symmetry properties. The complex interface movement in the oscillation process of the single-film bubble is numerically captured, as well as typical flow phenomena and deformation characteristics of the liquid film. In addition, the basic behaviors of the coalescence and connection process between two and even three single-film bubbles are studied, and the cases with bubbles of different sizes are also included. Furthermore, the classic plateau structure in the foam system is reproduced and numerically proved to be in the steady state for multi-bubble connections.

HCl dissociating on a rigid Au(111) surface: A six-dimensional quantum mechanical study on a new potential energy surface based on the RPBE functional.

PubMed

Liu, Tianhui; Fu, Bina; Zhang, Dong H

2017-04-28

The dissociative chemisorption of HCl on the Au(111) surface has recently been an interesting and important subject, regarding the discrepancy between the theoretical dissociation probabilities and the experimental sticking probabilities. We here constructed an accurate full-dimensional (six-dimensional (6D)) potential energy surface (PES) based on the density functional theory (DFT) with the revised Perdew-Burke-Ernzerhof (RPBE) functional, and performed 6D quantum mechanical (QM) calculations for HCl dissociating on a rigid Au(111) surface. The effects of vibrational excitations, rotational orientations, and site-averaging approximation on the present RPBE PES are investigated. Due to the much higher barrier height obtained on the RPBE PES than on the PW91 PES, the agreement between the present theoretical and experimental results is greatly improved. In particular, at the very low kinetic energy, the QM-RPBE dissociation probability agrees well with the experimental data. However, the computed QM-RPBE reaction probabilities are still markedly different from the experimental values at most of the energy regions. In addition, the QM-RPBE results achieve good agreement with the recent ab initio molecular dynamics calculations based on the RPBE functional at high kinetic energies.

Atomically thick bismuth selenide freestanding single layers achieving enhanced thermoelectric energy harvesting.

PubMed

Sun, Yongfu; Cheng, Hao; Gao, Shan; Liu, Qinghua; Sun, Zhihu; Xiao, Chong; Wu, Changzheng; Wei, Shiqiang; Xie, Yi

2012-12-19

Thermoelectric materials can realize significant energy savings by generating electricity from untapped waste heat. However, the coupling of the thermoelectric parameters unfortunately limits their efficiency and practical applications. Here, a single-layer-based (SLB) composite fabricated from atomically thick single layers was proposed to optimize the thermoelectric parameters fully. Freestanding five-atom-thick Bi(2)Se(3) single layers were first synthesized via a scalable interaction/exfoliation strategy. As revealed by X-ray absorption fine structure spectroscopy and first-principles calculations, surface distortion gives them excellent structural stability and a much increased density of states, resulting in a 2-fold higher electrical conductivity relative to the bulk material. Also, the surface disorder and numerous interfaces in the Bi(2)Se(3) SLB composite allow for effective phonon scattering and decreased thermal conductivity, while the 2D electron gas and energy filtering effect increase the Seebeck coefficient, resulting in an 8-fold higher figure of merit (ZT) relative to the bulk material. This work develops a facile strategy for synthesizing atomically thick single layers and demonstrates their superior ability to optimize the thermoelectric energy harvesting.

Oxygen exchange at gas/oxide interfaces: how the apparent activation energy of the surface exchange coefficient depends on the kinetic regime.

PubMed

Fielitz, Peter; Borchardt, Günter

2016-08-10

In the dedicated literature the oxygen surface exchange coefficient KO and the equilibrium oxygen exchange rate [Fraktur R] are considered to be directly proportional to each other regardless of the experimental circumstances. Recent experimental observations, however, contradict the consequences of this assumption. Most surprising is the finding that the apparent activation energy of KO depends dramatically on the kinetic regime in which it has been determined, i.e. surface exchange controlled vs. mixed or diffusion controlled. This work demonstrates how the diffusion boundary condition at the gas/solid interface inevitably entails a correlation between the oxygen surface exchange coefficient KO and the oxygen self-diffusion coefficient DO in the bulk ("on top" of the correlation between KO and [Fraktur R] for the pure surface exchange regime). The model can thus quantitatively explain the range of apparent activation energies measured in the different regimes: in the surface exchange regime the apparent activation energy only contains the contribution of the equilibrium exchange rate, whereas in the mixed or in the diffusion controlled regime the contribution of the oxygen self-diffusivity has also to be taken into account, which may yield significantly higher apparent activation energies and simultaneously quantifies the correlation KO ∝ DO(1/2) observed for a large number of oxides in the mixed or diffusion controlled regime, respectively.

Water dissociation on Ni(100), Ni(110), and Ni(111) surfaces: Reaction path approach to mode selectivity

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

Seenivasan, H.; Jackson, Bret; Tiwari, Ashwani K.

We performed a comparative study of mode-selectivity of water dissociation on Ni(100), Ni(110), and Ni(111) surfaces at the same level of theory using a fully quantum approach based on the reaction path Hamiltonian. Calculations show that the barrier to water dissociation on the Ni(110) surface is significantly lower compared to its close-packed counterparts. Transition states for this reaction on all three surfaces involve the elongation of one of the O–H bonds. Furthermore, a significant decrease in the symmetric stretching and bending mode frequencies near the transition state is observed in all three cases and in the vibrational adiabatic approximation, excitationmore » of these softened modes results in a significant enhancement in reactivity. Inclusion of non-adiabatic couplings between modes results in the asymmetric stretching mode showing a similar enhancement of reactivity as the symmetric stretching mode. Dissociation probabilities calculated at a surface temperature of 300 K showed higher reactivity at lower collision energies compared to that of the static surface case, underlining the importance of lattice motion in enhancing reactivity. Mode selective behavior is similar on all the surfaces. Molecules with one-quantum of vibrational excitation in the symmetric stretch, at lower energies (up to 0.45 eV), are more reactive on Ni(110) than the Ni(100) and Ni(111) surfaces. But, the dissociation probabilities approach saturation on all the surfaces at higher incident energy values. Ultimately, Ni(110) is found to be highly reactive toward water dissociation among the low-index nickel surfaces owing to a low reaction barrier resulting from the openness and corrugation of the surface. These results show that the mode-selective behavior does not vary with different crystal facets of Ni qualitatively, but there is a significant quantitative effect.« less

Water dissociation on Ni(100), Ni(110), and Ni(111) surfaces: Reaction path approach to mode selectivity

DOE PAGES

Seenivasan, H.; Jackson, Bret; Tiwari, Ashwani K.

2017-02-17

We performed a comparative study of mode-selectivity of water dissociation on Ni(100), Ni(110), and Ni(111) surfaces at the same level of theory using a fully quantum approach based on the reaction path Hamiltonian. Calculations show that the barrier to water dissociation on the Ni(110) surface is significantly lower compared to its close-packed counterparts. Transition states for this reaction on all three surfaces involve the elongation of one of the O–H bonds. Furthermore, a significant decrease in the symmetric stretching and bending mode frequencies near the transition state is observed in all three cases and in the vibrational adiabatic approximation, excitationmore » of these softened modes results in a significant enhancement in reactivity. Inclusion of non-adiabatic couplings between modes results in the asymmetric stretching mode showing a similar enhancement of reactivity as the symmetric stretching mode. Dissociation probabilities calculated at a surface temperature of 300 K showed higher reactivity at lower collision energies compared to that of the static surface case, underlining the importance of lattice motion in enhancing reactivity. Mode selective behavior is similar on all the surfaces. Molecules with one-quantum of vibrational excitation in the symmetric stretch, at lower energies (up to 0.45 eV), are more reactive on Ni(110) than the Ni(100) and Ni(111) surfaces. But, the dissociation probabilities approach saturation on all the surfaces at higher incident energy values. Ultimately, Ni(110) is found to be highly reactive toward water dissociation among the low-index nickel surfaces owing to a low reaction barrier resulting from the openness and corrugation of the surface. These results show that the mode-selective behavior does not vary with different crystal facets of Ni qualitatively, but there is a significant quantitative effect.« less

Topological crystalline insulator SnTe nanoribbons

NASA Astrophysics Data System (ADS)

Dahal, Bishnu R.; Dulal, Rajendra P.; Pegg, Ian L.; Philip, John

2017-03-01

Topological crystalline insulators are systems in which a band inversion that is protected by crystalline mirror symmetry gives rise to nontrivial topological surface states. SnTe is a topological crystalline insulator. It exhibits p-type conductivity due to Sn vacancies and Te antisites, which leads to high carrier density in the bulk. Thus growth of high quality SnTe is a prerequisite for understanding the topological crystalline insulating behavior. We have grown SnTe nanoribbons using a solution method. The width of the SnTe ribbons varies from 500 nm to 2 μm. They exhibit rock salt crystal structure with a lattice parameter of 6.32 Å. The solution method that we have adapted uses low temperature, so the Sn vacancies can be controlled. The solution grown SnTe nanoribbons exhibit strong semiconducting behavior with an activation energy of 240 meV. This activation energy matches with the calculated band gap for SnTe with a lattice parameter of 6.32 Å, which is higher than that reported for bulk SnTe. The higher activation energy makes the thermal excitation of bulk charges very difficult on the surface. As a result, the topological surfaces will be free from the disturbance caused by the thermal excitations

Downscaling Satellite Land Surface Temperatures in Urban Regions for Surface Energy Balance Study and Heat Index Development

NASA Astrophysics Data System (ADS)

Norouzi, H.; Bah, A.; Prakash, S.; Nouri, N.; Blake, R.

2017-12-01

A great percentage of the world's population reside in urban areas that are exposed to the threats of global and regional climate changes and associated extreme weather events. Among them, urban heat islands have significant health and economic impacts due to higher thermal gradients of impermeable surfaces in urban regions compared to their surrounding rural areas. Therefore, accurate characterization of the surface energy balance in urban regions are required to predict these extreme events. High spatial resolution Land surface temperature (LST) in the scale of street level in the cities can provide wealth of information to study surface energy balance and eventually providing a reliable heat index. In this study, we estimate high-resolution LST maps using combination of LandSat 8 and infrared based satellite products such as Moderate Resolution Imaging Spectroradiometer (MODIS) and newly launched Geostationary Operational Environmental Satellite-R Series (GOES-R). Landsat 8 provides higher spatial resolution (30 m) estimates of skin temperature every 16 days. However, MODIS and GOES-R have lower spatial resolution (1km and 4km respectively) with much higher temporal resolution. Several statistical downscaling methods were investigated to provide high spatiotemporal LST maps in urban regions. The results reveal that statistical methods such as Principal Component Analysis (PCA) can provide reliable estimations of LST downscaling with 2K accuracy. Other methods also were tried including aggregating (up-scaling) the high-resolution data to a coarse one to examine the limitations and to build the model. Additionally, we deployed flux towers over distinct materials such as concrete, asphalt, and rooftops in New York City to monitor the sensible and latent heat fluxes through eddy covariance method. To account for the incoming and outgoing radiation, a 4-component radiometer is used that can observe both incoming and outgoing longwave and shortwave radiation. This enables us to accurately build the relationship between LST, air temperature, and the heat index in the future.

The electronic and optical properties of Cs adsorbed GaAs nanowires via first-principles study

NASA Astrophysics Data System (ADS)

Diao, Yu; Liu, Lei; Xia, Sihao; Feng, Shu; Lu, Feifei

2018-07-01

In this study, we investigate the Cs adsorption mechanism on (110) surface of zinc-blende GaAs nanowire. The adsorption energy, work function, dipole moment, geometric structure, Mulliken charge distribution, charge transfer index, band structures, density of state and optical properties of Cs adsorption structures are calculated utilizing first-principles method based on density function theory. Total-energy calculations show that all the adsorption energies are negative, indicating that Cs adsorption process is exothermic and Cs covered GaAs nanowires are stable. The work function of nanowire surface has an obvious decrease after Cs adsorption. Besides, the ionization of nanowire surface is enhanced as well. More importantly, Cs adsorption contributes to a lower side shift of bands near Fermi level, and the corresponding band gap disappears. Additionally, the absorption peak and energy loss function after Cs adsorption are far higher than those before adsorption, implying better light absorption characteristic of nanowire surface after Cs adsorption. These theoretical calculations can directly guide the Cs activation experiment for negative electron affinity GaAs nanowire, and also lay a foundation for the further study of Cs/O co-adsorption on the nanowire surface.

Surface wettability of an atomically heterogeneous system and the resulting intermolecular forces

NASA Astrophysics Data System (ADS)

Chatterjee, Sanghamitro; Bhattacharjee, Sudeep; Maurya, Sanjeev K.; Srinivasan, Vyas; Khare, Krishnacharya; Khandekar, Sameer

2017-06-01

We present the effect of 0.5 keV Ar+ beam irradiation on the wetting properties of metallic thin films. Observations reveal a transition from hydrophilic to hydrophobic nature at higher beam fluences which can be attributed to a reduction in net surface free energy. In this low-energy regime, ion beams do not induce significant surface roughness and chemical heterogeneity. However, they cause implantation of atomic impurities in the near surface region of the target and thus form a heterogeneous system at atomic length scales. Interestingly, the presence of implanted Ar atoms in the near surface region modifies the dispersive intermolecular interaction near the surface but induces no chemical modification due to their inert nature. On this basis, we have developed a theoretical model consistent with the experimental observations that reproduces the effective Hamaker constant with a reasonable accuracy.

Fields in laser-ablated plasmas generalized to degenerate electrons and to Fermi energy in nuclei with change to quark-gluon plasma

NASA Astrophysics Data System (ADS)

Hora, Heinrich; Miley, George H.; Osman, Frederick; Hammerling, Peter X.

2004-09-01

The studies of laser ablation have lead to a new theory of nuclei, endothermic nuclei generation and quark-gluon plasmas. The surface of ablated plasma expanding into vacuum after high power laser irradiation of targets, contains an electric double layer having the thickness of the Debye length. This led to the discovery of surface tension of plasmas and to the internal dynamic electric fields in all inhomogeneous plasmas. The surface causes stabilization by short length surface waves smoothing the expanding plasma plume. Generalizing this to the degenerate electrons in a metal with the Fermi energy instead of the temperature, resulted in the surface tension of metals in agreement with measurements. Taking then the Fermi energy in the Debye length for nucleons results in a theory of nuclei with stable confinement of protons and neutrons just at the well known nuclear density, and in the Debye length equal to Hofstadter's decay of the nuclear surface. Increasing the nuclear density by a factor of 6 leads to the change of the Fermi energy into its relativistic branch where no surface energy is possible and the particle mass is not defined, permitting the quark-gluon plasma. Expansion of this higher density at the big band or in a supernova results in nucleation and element generation. The Boltzmann equilibrium permits the synthesis of nuclei even in the endothermic range limited to about uranium.

Antibacterial activity of DLC films containing TiO2 nanoparticles.

PubMed

Marciano, F R; Lima-Oliveira, D A; Da-Silva, N S; Diniz, A V; Corat, E J; Trava-Airoldi, V J

2009-12-01

Diamond-like carbon (DLC) films have been the focus of extensive research in recent years due to their potential applications as surface coatings on biomedical devices. Titanium dioxide (TiO2) in the anatase crystalline form is a strong bactericidal agent when exposed to near-UV light. In this work we investigate the bactericidal activity of DLC films containing TiO2 nanoparticles. The films were grown on 316L stainless-steel substrates from a dispersion of TiO2 in hexane using plasma-enhanced chemical vapor deposition. The composition, bonding structure, surface energy, stress, and surface roughness of these films were also evaluated. The antibacterial tests were performed against Escherichia coli (E. coli) and the results were compared to the bacterial adhesion force to the studied surfaces. The presence of TiO2 in DLC bulk was confirmed by Raman spectroscopy. As TiO2 content increased, I(D)/I(G) ratio, hydrogen content, and roughness also increased; the films became more hydrophilic, with higher surface free energy and the interfacial energy of bacteria adhesion decreased. Experimental results show that TiO2 increased DLC bactericidal activity. Pure DLC films were thermodynamically unfavorable to bacterial adhesion. However, the chemical interaction between the E. coli and the studied films increased for the films with higher TiO2 concentration. As TiO2 bactericidal activity starts its action by oxidative damage to the bacteria wall, a decrease in the interfacial energy of bacteria adhesion causes an increase in the chemical interaction between E. coli and the films, which is an additional factor for the increasing bactericidal activity. From these results, DLC with TiO2 nanoparticles can be useful for producing coatings with antibacterial properties.

Simulation study of free-energy barriers in the wetting transition of an oily fluid on a rough surface with reentrant geometry.

PubMed

Savoy, Elizabeth S; Escobedo, Fernando A

2012-11-20

When in contact with a rough solid surface, fluids with low surface tension, such as oils and alkanes, have their lowest free energy in the fully wetted state. For applications where nonwetting by these phillic fluids is desired, some barrier must be introduced to maintain the nonwetted composite state. One way to create this free-energy barrier is to fabricate roughness with reentrant geometry, but the question remains as to whether the free-energy barrier is sufficiently high to prevent wetting. Our goal is to quantify the free-energy landscape for the wetting transition of an oily fluid on a surface of nails and identify significant surface features and conditions that maximize the wetting free-energy barrier (ΔGfwd*). This is a departure from most work on wetting, which focuses on the equilibrium composite and wetted states. We use boxed molecular dynamics (BXD) (Glowacki, D. R.; Paci, E.; Shalashilin, D. V. J. Phys. Chem. B2009, 113, 16603-16611) with a modified control scheme to evaluate both the thermodynamics and kinetics of the transition over a range of surface affinities (chemistry). We find that the reentrant geometry of the nails does create a free-energy barrier to transition for phillic chemistry whereas a corresponding system on straight posts wets spontaneously and, that doubling the nail height more than doubles ΔGfwd*. For neutral to phillic chemistry, the dewetting free-energy barrier is at least an order of magnitude higher than that for wetting, indicating an essentially irreversible wetting transition. Transition rates from BXD simulations and the associated trends agree well with those in our previous study that used forward flux sampling to compute transition rates for similar systems.

A modified barbell-shaped PNN-PZT-PIN piezoelectric ceramic energy harvester

NASA Astrophysics Data System (ADS)

Gao, Xiangyu; Wu, Jingen; Yu, Yang; Dong, Shuxiang

2017-11-01

The quaternary system of relaxor-ferroelectric based Pb(Ni1/3Nb2/3)O3-Pb(ZrxTi1-x)O3-Pb(In0.5Nb0.5)O3 (PNN-PZT-PIN) piezoelectric ceramic at the morphotropic phase boundary was investigated via the solid reaction method. The optimized ceramic with excellent electric properties of ɛr = 8084, d33 = 977 pC/N, kp = 0.61, and Ec = 3.0 kV/cm was fabricated into d33-mode discs with separated surface electrodes, which were arranged in a series connection and, then as a piezo-stack, assembled into a barbell-shaped energy harvester that could bear a strong mechanical vibration. It is found that under a vibration mass-induced bending moment, the energy harvester produces an open circuit voltage of 26.4 Vp-p at the acceleration of 2.5 g at a load of 1.56 MΩ, which is two times higher in comparison to one without surface electrode separation. Its power output is 30 μW at the acceleration of 1 g and 104 μW at 2.5 g, which are even six times higher than that of a previously reported barbell-shaped energy harvester at room-temperature with the same acceleration. The enhanced power output can be attributed to (i) the excellent piezoelectric response of PNN-PZT-PIN ceramic and (ii) harvesting positive and negative charges from the separated surface electrodes other than a full surface electrode on piezoelectric discs under bending moment. Furthermore, the practical test was performed within a car engine, which shows that the PNN-PZT-PIN piezoelectric ceramic is a promising candidate for vibration energy harvesting.

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

Arentsen, L; Lopater, Z; Dusenbery, K

Purpose: Duputren’s contracture (DC) is a benign disease characterized by abnormal thickening of the fascial surfaces of the hands or feet causing curling of the surface, functional impairment, weakness, and pain. The purpose of the investigation is to describe the radiation treatment approaches, compare these techniques, and discuss the potential side effects and complications of these techniques. Methods: Early stage DC has been treated with 120 kVp X rays but also with high-energy electrons or photons. High-energy electrons have been the radiation of choice but severe contracture of the hand makes it difficult to produce a plan with acceptable dosemore » uniformity. High-energy photons can overcome this difficulty either by directing a beam onto the palmer or back of the surface of the hand, including bolus to maximize the surface dose. We calculated the dose to the bone for the 120 kVp treatment using published %DD data and mass energy absorption coefficients for bone and muscle. Results: The dose to underlying bone from megavoltage photons and electrons is essentially the same, but dose to the bone for using 120 kVp can be 4–5 times greater due to the photoelectric effect. For the 30 Gy dose deliver using this technique, the dose to the bone could be 84–105 Gy after taking the penetration of the beam into account. After radiotherapy, there is often decreased osteoblastic activity and vascular fibrosis that leads to osteitis, atrophy, and decreased metabolic bone activity. Incidence of fractures occurs routinely above 60 Gy with higher doses potentially leading to higher incidences of bone complications. Conclusion: Radiation therapy for DC using low-energy X rays can deliver a prohibitively high dose to the underlying bone potentially leading to severe bone complications.« less

Atomic steps on an ultraflat Si(111) surface upon sublimation

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

Sitnikov, S. V., E-mail: sitnikov@isp.nsc.ru; Latyshev, A. V.; Kosolobov, S. S.

2016-05-15

The kinetics of atomic steps on an ultraflat Si(111) surface is studied by in situ ultrahigh-vacuum reflection electron microscopy at temperatures of 1050–1350°C. For the first time it is experimentally shown that the rate of displacement of an atomic step during sublimation nonlinearly depends on the width of the adjacent terrace. It is established that the atomic mechanism of mass-transport processes at the surface at temperatures higher than 1200°C is controlled by nucleation and the diffusion of surface vacancies rather than of adsorbed Si atoms. The studies make it possible to estimate the activation energy of the dissolution of vacanciesmore » from the surface into the bulk of Si. The estimated activation energy is (4.3 ± 0.05) eV.« less

Near-surface energy transfers from internal tide beams to smaller vertical scale motions

NASA Astrophysics Data System (ADS)

Chou, S.; Staquet, C.; Carter, G. S.; Luther, D. S.

2016-02-01

Mechanical energy capable of causing diapycnal mixing in the ocean is transferred to the internal wave field when barotropic tides pass over underwater topography and generate internal tides. The resulting internal tide energy is confined in vertically limited structures, or beams. As internal tide beams (ITBs) propagate through regions of non-uniform stratification in the upper ocean, wave energy can be scattered through multiple reflections and refractions, be vertically trapped, or transferred to non-tidal frequencies through different nonlinear processes. Various observations have shown that ITBs are no longer detectable in horizontal kinetic energy beyond the first surface reflection. Importantly, this implies that some of the internal tide energy no longer propagates in to the abyssal ocean and consequently will not be available to maintain the density stratification. Using the NHM, a nonlinear and nonhydrostatic model based on the MITgcm, simulations of an ITB propagating up to the sea surface are examined in order to quantify the transformation of ITB energy to other motions. We compare and contrast the transformations enabled by idealized, smoothly-varying stratification with transformations enabled by realistic stratification containing a broad-band vertical wavenumber spectrum of variations. Preliminary two-dimensional results show that scattering due to small-scale structure in realistic stratification profiles from Hawaii can lead to energy being vertically trapped near the surface. Idealized simulations of "locally" generated internal solitary waves are analyzed in terms of energy flux transfers from the ITB to solitary waves, higher harmonics, and mean flow. The amount of internal tide energy which propagates back down after near-surface reflection of the ITB in different environments is quantified.

Ion-bombardment of nickel (110) at elevated temperature

NASA Astrophysics Data System (ADS)

Peddinti, Vijay Kumar

The goal of this thesis is to study the behavior of ion-induced defects at the Y point on the Ni (110) surface at elevated temperatures. The electronic structure of the surface is examined using inverse photoemission spectroscopy (IPES), and the geometric structure is observed using low energy electron diffraction (LEED). These measurements lead to a better understanding of the surface properties. The clean Ni (110) surface exhibits a peak ˜ 2.6 eV above the Fermi level, indicating an unoccupied surface state near the Y point of the surface Brillouin zone (SBZ). Defects are induced by low energy ion bombardment at various temperatures, which result in a decrease of the peak intensity. The surface state eventually disappears when bombarded for longer times. We also observed that the surface heals faster when the crystal is being simultaneously sputtered and annealed at higher versus lower temperature. Finally the data for annealing while sputtering versus annealing after sputtering does not seem to exhibit much difference.

Synthesis of Higher Alcohols via Syngas on Cu/Zn/Si Catalysts. Effect of Polyethylene Glycol Content

NASA Astrophysics Data System (ADS)

Cui, Rong-Ji; Yan, Xing; Fan, Jin-Chuan; Huang, Wei

2018-05-01

Cu/Zn/Si catalysts with different polyethylene glycol (PEG) content were prepared by a complete liquid-phase method, and characterized by XRD, H2-TPR, N2-adsorption, and XPS. The influence of PEG content on the higher alcohols synthesis from syngas was investigated. The results showed that addition of PEG can influence the texture and surface properties of the catalysts, and therefore affect their activity and product distribution. With an increase in PEG content, BET surface area, Cu crystallite size and surface active ingredient content of the catalysts first increased and then decreased, the CO conversion had similar variation tendency. However, the pore volume and pore diameter of the catalyst increased, and the binding energy of the active component and the content of Cu2O decreased, which resulted in higher catalyst selectivity towards higher alcohols. The highest C2+OH selectivity in total alcohols was 60.6 wt %.

Renewable sustainable biocatalyzed electricity production in a photosynthetic algal microbial fuel cell (PAMFC).

PubMed

Strik, David P B T B; Terlouw, Hilde; Hamelers, Hubertus V M; Buisman, Cees J N

2008-12-01

Electricity production via solar energy capturing by living higher plants and microalgae in combination with microbial fuel cells are attractive because these systems promise to generate useful energy in a renewable, sustainable, and efficient manner. This study describes the proof of principle of a photosynthetic algal microbial fuel cell (PAMFC) based on naturally selected algae and electrochemically active microorganisms in an open system and without addition of instable or toxic mediators. The developed solar-powered PAMFC produced continuously over 100 days renewable biocatalyzed electricity. The sustainable performance of the PAMFC resulted in a maximum current density of 539 mA/m2 projected anode surface area and a maximum power production of 110 mW/m2 surface area photobioreactor. The energy recovery of the PAMFC can be increased by optimization of the photobioreactor, by reducing the competition from non-electrochemically active microorganisms, by increasing the electrode surface and establishment of a further-enriched biofilm. Since the objective is to produce net renewable energy with algae, future research should also focus on the development of low energy input PAMFCs. This is because current algae production systems have energy inputs similar to the energy present in the outcoming valuable products.

Pyrolytic-carbon coating in carbon nanotube foams for better performance in supercapacitors

NASA Astrophysics Data System (ADS)

He, Nanfei; Yildiz, Ozkan; Pan, Qin; Zhu, Jiadeng; Zhang, Xiangwu; Bradford, Philip D.; Gao, Wei

2017-03-01

Nowadays, the wide-spread adoption of supercapacitors has been hindered by their inferior energy density to that of batteries. Here we report the use of our pyrolytic-carbon-coated carbon nanotube foams as lightweight, compressible, porous, and highly conductive current collectors in supercapacitors, which are infiltrated with chemically-reduced graphene oxide and later compressed via mechanical and capillary forces to generate the active electrodes. The pyrolytic carbon coatings, introduced by chemical vapor infiltration, wrap around the CNT junctions and increase the surface roughness. When active materials are infiltrated, the pyrolytic-carbon coatings help prevent the π-stacking, enlarge the accessible surface area, and increase the electrical conductivity of the scaffold. Our best-performing device offers 48% and 57% higher gravimetric energy and power density, 14% and 23% higher volumetric energy and power density, respectively, and two times higher knee frequency, than the device with commercial current collectors, while the "true-performance metrics" are strictly followed in our measurements. We have further clarified the solution resistance, charge transfer resistance/capacitance, double-layer capacitance, and Warburg resistance in our system via comprehensive impedance analysis, which will shed light on the design and optimization of similar systems.

Accurate double many-body expansion potential energy surface of HS2A2A‧) by scaling the external correlation

NASA Astrophysics Data System (ADS)

Lu-Lu, Zhang; Yu-Zhi, Song; Shou-Bao, Gao; Yuan, Zhang; Qing-Tian, Meng

2016-05-01

A globally accurate single-sheeted double many-body expansion potential energy surface is reported for the first excited state of HS2 by fitting the accurate ab initio energies, which are calculated at the multireference configuration interaction level with the aug-cc-pVQZ basis set. By using the double many-body expansion-scaled external correlation method, such calculated ab initio energies are then slightly corrected by scaling their dynamical correlation. A grid of 2767 ab initio energies is used in the least-square fitting procedure with the total root-mean square deviation being 1.406 kcal·mol-1. The topographical features of the HS2(A2A‧) global potential energy surface are examined in detail. The attributes of the stationary points are presented and compared with the corresponding ab initio results as well as experimental and other theoretical data, showing good agreement. The resulting potential energy surface of HS2(A2A‧) can be used as a building block for constructing the global potential energy surfaces of larger S/H molecular systems and recommended for dynamic studies on the title molecular system. Project supported by the National Natural Science Foundation of China (Grant No. 11304185), the Taishan Scholar Project of Shandong Province, China, the Shandong Provincial Natural Science Foundation, China (Grant No. ZR2014AM022), the Shandong Province Higher Educational Science and Technology Program, China (Grant No. J15LJ03), the China Postdoctoral Science Foundation (Grant No. 2014M561957), and the Post-doctoral Innovation Project of Shandong Province, China (Grant No. 201402013).

Competition between surface chemisorption and cage formation in Fe12O12 clusters

NASA Astrophysics Data System (ADS)

Gutsev, G. L.; Weatherford, C. A.; Jena, P.; Johnson, E.; Ramachandran, B. R.

2013-01-01

The electronic and geometrical structures of the clusters composed of 12 iron and 12 oxygen atoms are obtained using all-electron density functional theory. It is found that the states with geometrical structures corresponding to oxygen chemisorbed on the ground-state Fe12 cluster surface (Fe12O12) are close in total energy to the states whose geometrical configurations are hollow cages (FeO)12. The lowest total energy state is the ferrimagnetic triplet state of Fe12O12. A ferrimagnetic nonet state of (FeO)12 is only marginally higher in total energy. The clusters are rich in nearly degenerate isomers. Oxygen adsorption dramatically quenches the spin of Fe12 clusters.

Distinct effects of Cr bulk doping and surface deposition on the chemical environment and electronic structure of the topological insulator Bi 2 Se 3

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

Yilmaz, Turgut; Hines, William; Sun, Fu-Chang

In this report, it is shown that Cr doped into the bulk and Cr deposited on the surface of Bi2Se3 films produced by molecular beam epitaxy (MBE) have strikingly different effects on both the electronic structure and chemical environment. Angle resolved photoemission spectroscopy (ARPES) shows that Cr doped into the bulk opens a surface state energy gap which can be seen at room temperature; much higher than the measured ferromagnetic transition temperature of ≈ 10 K. On the other hand, similar ARPES measurements show that the surface states remain gapless down to 15 K for films with Cr surface deposition.more » In addition, core-level photoemission spectroscopy of the Bi 5d, Se 3d, and Cr 3p core levels show distinct differences in the chemical environment for the two methods of Cr introduction. Surface deposition of Cr results in the formation of shoulders on the lower binding energy side for the Bi 5d peaks and two distinct Cr 3p peaks indicative of two Cr sites. These striking differences suggests an interesting possibility that better control of doping at only near surface region may offer a path to quantum anomalous Hall states at higher temperatures than reported in the literature.« less

Distinct effects of Cr bulk doping and surface deposition on the chemical environment and electronic structure of the topological insulator Bi 2 Se 3

DOE PAGES

Yilmaz, Turgut; Hines, William; Sun, Fu-Chang; ...

2017-02-21

In this report, it is shown that Cr doped into the bulk and Cr deposited on the surface of Bi2Se3 films produced by molecular beam epitaxy (MBE) have strikingly different effects on both the electronic structure and chemical environment. Angle resolved photoemission spectroscopy (ARPES) shows that Cr doped into the bulk opens a surface state energy gap which can be seen at room temperature; much higher than the measured ferromagnetic transition temperature of ≈ 10 K. On the other hand, similar ARPES measurements show that the surface states remain gapless down to 15 K for films with Cr surface deposition.more » In addition, core-level photoemission spectroscopy of the Bi 5d, Se 3d, and Cr 3p core levels show distinct differences in the chemical environment for the two methods of Cr introduction. Surface deposition of Cr results in the formation of shoulders on the lower binding energy side for the Bi 5d peaks and two distinct Cr 3p peaks indicative of two Cr sites. These striking differences suggests an interesting possibility that better control of doping at only near surface region may offer a path to quantum anomalous Hall states at higher temperatures than reported in the literature.« less

Self-organised silicide nanodot patterning by medium-energy ion beam sputtering of Si(100): local correlation between the morphology and metal content.

PubMed

Redondo-Cubero, A; Galiana, B; Lorenz, K; Palomares, F J; Bahena, D; Ballesteros, C; Hernandez-Calderón, I; Vázquez, L

2016-11-04

We have produced self-organised silicide nanodot patterns by medium-energy ion beam sputtering (IBS) of silicon targets with a simultaneous and isotropic molybdenum supply. Atomic force microscopy (AFM) studies show that these patterns are qualitatively similar to those produced thus far at low ion energies. We have determined the relevance of the ion species on the pattern ordering and properties. For the higher ordered patterns produced by Xe(+) ions, the pattern wavelength depends linearly on the ion energy. The dot nanostructures are silicide-rich as assessed by x-ray photoelectron spectroscopy (XPS) and emerge in height due to their lower sputtering yield, as observed by electron microscopy. Remarkably, a long wavelength corrugation is observed on the surface which is correlated with both the Mo content and the dot pattern properties. Thus, as assessed by electron microscopy, the protrusions are Mo-rich with higher and more spaced dots on their surface whereas the valleys are Mo-poor with smaller dots that are closer to each other. These findings indicate that there is a correlation between the local metal content of the surface and the nanodot pattern properties both at the nanodot and the large corrugation scales. These results contribute to advancing the understanding of this interesting nanofabrication method and aid in developing a comprehensive theory of nanodot pattern formation and evolution.

Characteristic of Nano-Cu Film Prepared by Energy Filtrating Magnetron Sputtering Technique and Its Optical Property

NASA Astrophysics Data System (ADS)

Wang, Zhaoyong; Hu, Xing; Yao, Ning

2015-03-01

At the optimized deposition parameters, Cu film was deposited by the direct current magnetron sputtering (DMS) technique and the energy filtrating magnetron sputtering (EFMS) technique. The nano-structure was charactered by x-ray diffraction. The surface morphology of the film was observed by atomic force microscopy. The optical properties of the film were measured by spectroscopic ellipsometry. The refractive index, extinction coefficient and the thickness of the film were obtained by the fitted spectroscopic ellipsometry data using the Drude-Lorentz oscillator optical model. Results suggested that a Cu film with different properties was fabricated by the EFMS technique. The film containing smaller particles is denser and the surface is smoother. The average transmission coefficient, the refractive index and the extinction coefficients are higher than those of the Cu film deposited by the DMS technique. The average transmission coefficient (400-800 nm) is more than three times higher. The refractive index and extinction coefficient (at 550 nm) are more than 36% and 14% higher, respectively.

Modification of land-atmosphere interactions by CO2 effects: Implications for summer dryness and heat wave amplitude

NASA Astrophysics Data System (ADS)

Lemordant, Léo.; Gentine, Pierre; Stéfanon, Marc; Drobinski, Philippe; Fatichi, Simone

2016-10-01

Plant stomata couple the energy, water, and carbon cycles. We use the framework of Regional Climate Modeling to simulate the 2003 European heat wave and assess how higher levels of surface CO2 may affect such an extreme event through land-atmosphere interactions. Increased CO2 modifies the seasonality of the water cycle through stomatal regulation and increased leaf area. As a result, the water saved during the growing season through higher water use efficiency mitigates summer dryness and the heat wave impact. Land-atmosphere interactions and CO2 fertilization together synergistically contribute to increased summer transpiration. This, in turn, alters the surface energy budget and decreases sensible heat flux, mitigating air temperature rise. Accurate representation of the response to higher CO2 levels and of the coupling between the carbon and water cycles is therefore critical to forecasting seasonal climate, water cycle dynamics, and to enhance the accuracy of extreme event prediction under future climate.

A DFT study of ethanol adsorption and decomposition on α-Al2O3(0 0 0 1) surface

NASA Astrophysics Data System (ADS)

Chiang, Hsin-Ni; Nachimuthu, Santhanamoorthi; Cheng, Ya-Chin; Damayanti, Nur Pradani; Jiang, Jyh-Chiang

2016-02-01

Ethanol adsorption and decomposition on the clean α-Al2O3(0 0 0 1) surface have been systematically investigated by density functional theory calculations. The nature of the surface-ethanol bonding has studied through the density of states (DOS) and the electron density difference (EDD) contour plots. The DOS patterns confirm that the lone pair electrons of EtOH are involved in the formation of a surface Alsbnd O dative bond and the EDD plots provide evidences for the bond weakening/forming, which are consistent with the DOS analysis. Our ethanol decomposition results indicate that ethanol dehydration to ethylene (CH3CH2OH(a) → C2H4(g) + OH(a) + H(a)), is the main reaction pathway with the energy barrier of 1.46 eV. Although the cleavage of the hydroxyl group of ethanol has lower energy barrier, the further decomposition of ethoxy owns much higher energy barrier.

Nano-hydroxyapatite-coated metal-ceramic composite of iron-tricalcium phosphate: Improving the surface wettability, adhesion and proliferation of mesenchymal stem cells in vitro.

PubMed

Surmeneva, Maria A; Kleinhans, Claudia; Vacun, Gabriele; Kluger, Petra Juliane; Schönhaar, Veronika; Müller, Michaela; Hein, Sebastian Boris; Wittmar, Alexandra; Ulbricht, Mathias; Prymak, Oleg; Oehr, Christian; Surmenev, Roman A

2015-11-01

Thin radio-frequency magnetron sputter deposited nano-hydroxyapatite (HA) films were prepared on the surface of a Fe-tricalcium phosphate (Fe-TCP) bioceramic composite, which was obtained using a conventional powder injection moulding technique. The obtained nano-hydroxyapatite coated Fe-TCP biocomposites (nano-HA-Fe-TCP) were studied with respect to their chemical and phase composition, surface morphology, water contact angle, surface free energy and hysteresis. The deposition process resulted in a homogeneous, single-phase HA coating. The ability of the surface to support adhesion and the proliferation of human mesenchymal stem cells (hMSCs) was studied using biological short-term tests in vitro. The surface of the uncoated Fe-TCP bioceramic composite showed an initial cell attachment after 24h of seeding, but adhesion, proliferation and growth did not persist during 14 days of culture. However, the HA-Fe-TCP surfaces allowed cell adhesion, and proliferation during 14 days. The deposition of the nano-HA films on the Fe-TCP surface resulted in higher surface energy, improved hydrophilicity and biocompatibility compared with the surface of the uncoated Fe-TCP. Furthermore, it is suggested that an increase in the polar component of the surface energy was responsible for the enhanced cell adhesion and proliferation in the case of the nano-HA-Fe-TCP biocomposites. Copyright © 2015 Elsevier B.V. All rights reserved.

Energy evolution mechanism in process of Sandstone failure and energy strength criterion

NASA Astrophysics Data System (ADS)

Wang, Yunfei; Cui, Fang

2018-07-01

To reveal the inherent relation between energy change and confining pressure during the process of sandstone damage, and its characteristics of energy storage and energy dissipation in different deformation stage. Obtaining the mechanical parameters by testing the Sandstone of two1 coal seam roof under uniaxial compression in Zhaogu coalmine, using Particle Flow Code (PFC) and fish program to get the meso-mechanical parameters, studying Sandstone energy evolution mechanism under different confining pressures, and deducing energy strength criterion based on energy principle of rock failure, some main researching results are reached as follows: with the increasing of confining pressure, the Sandstone yield stage and ductility increases, but brittleness decreases; Under higher confining pressure, the elastic strain energy of Sandstone before peak approximately keeps constant in a certain strain range, and rock absorbs all the energy which converts into surface energy required for internal damage development; Under lower confining pressure, Sandstone no longer absorbs energy with increasing strain after peak under lower confining pressure, while it sequentially absorbs energy under higher confining pressure; Under lower confining pressure, the energy Sandstone before peak absorbed mainly converts into elastic strain energy, while under higher confining pressure, dissipation energy significantly increases before peak, which indicates that the degree rock strength loss is higher under higher confining pressure; with the increasing of confining pressure, the limit of elastic strain energy increases and there exists a favourable linear variation relationship; At the peak point, the ratio of elastic strain energy to total energy of Sandstone nonlinearly decreases, while the ratio of dissipation energy to total energy nonlinearly increases with the increasing of confining pressure; According to energy evolution mechanism of rock failure, an energy strength criterion is derived. The criterion equation includes lithology constants and three principal stresses, and its physical meaning is clear. This criterion has an evident advantage than Hoek-Brown and Drucker-Prager criterion in calculation accuracy and can commendably describe rock failure characteristics.

Growth kinetics of white graphene (h-BN) on a planarised Ni foil surface

PubMed Central

Cho, Hyunjin; Park, Sungchan; Won, Dong-Il; Kang, Sang Ook; Pyo, Seong-Soo; Kim, Dong-Ik; Kim, Soo Min; Kim, Hwan Chul; Kim, Myung Jong

2015-01-01

The morphology of the surface and the grain orientation of metal catalysts have been considered to be two important factors for the growth of white graphene (h-BN) by chemical vapour deposition (CVD). We report a correlation between the growth rate of h-BN and the orientation of the nickel grains. The surface of the nickel (Ni) foil was first polished by electrochemical polishing (ECP) and subsequently annealed in hydrogen at atmospheric pressure to suppress the effect of the surface morphology. Atmospheric annealing with hydrogen reduced the nucleation sites of h-BN, which induced a large crystal size mainly grown from the grain boundary with few other nucleation sites in the Ni foil. A higher growth rate was observed from the Ni grains that had the {110} or {100} orientation due to their higher surface energy. PMID:26156068

Urban surface energy fluxes based on remotely-sensed data and micrometeorological measurements over the Kansai area, Japan

NASA Astrophysics Data System (ADS)

Sukeyasu, T.; Ueyama, M.; Ando, T.; Kosugi, Y.; Kominami, Y.

2017-12-01

The urban heat island is associated with land cover changes and increases in anthropogenic heat fluxes. Clear understanding of the surface energy budget at urban area is the most important for evaluating the urban heat island. In this study, we develop a model based on remotely-sensed data for the Kansai area in Japan and clarify temporal transitions and spatial distributions of the surface energy flux from 2000 to 2016. The model calculated the surface energy fluxes based on various satellite and GIS products. The model used land surface temperature, surface emissivity, air temperature, albedo, downward shortwave radiation and land cover/use type from the moderate resolution imaging spectroradiometer (MODIS) under cloud free skies from 2000 to 2016 over the Kansai area in Japan (34 to 35 ° N, 135 to 136 ° E). Net radiation was estimated by a radiation budget of upward/downward shortwave and longwave radiation. Sensible heat flux was estimated by a bulk aerodynamic method. Anthropogenic heat flux was estimated by the inventory data. Latent heat flux was examined with residues of the energy budget and parameterization of bulk transfer coefficients. We validated the model using observed fluxes from five eddy-covariance measurement sites: three urban sites and two forested sites. The estimated net radiation roughly agreed with the observations, but the sensible heat flux were underestimated. Based on the modeled spatial distributions of the fluxes, the daytime net radiation in the forested area was larger than those in the urban area, owing to higher albedo and land surface temperatures in the urban area than the forested area. The estimated anthropogenic heat flux was high in the summer and winter periods due to increases in energy-requirements.

Scattering of low-energetic atoms and molecules from a boron-doped CVD diamond surface

NASA Astrophysics Data System (ADS)

Allenbach, M.; Neuland, M. B.; Riedo, A.; Wurz, P.

2018-01-01

For the detection of low energetic neutral atoms for the remote sensing of space plasmas, charge state conversion surfaces are used to ionize the neutrals for their subsequent measurement. We investigated a boron-doped Chemical Vapor Deposition (CVD) diamond sample for its suitability to serve as a conversion surface on future space missions, such as NASA's Interstellar Mapping and Acceleration Probe. For H and O atoms incident on conversion surface with energies ranging from 195 to 1000 eV and impact angles from 6° to 15° we measured the angular scattering distributions and the ionization yields. Atomic force microscope and laser ablation ionization mass spectrometry analyses were applied to further characterize the sample. Based on a figure-of-merit, which included the ionization yield and angular scatter distribution, the B-doped CVD surface was compared to other, previously characterized conversion surfaces, including e.g. an undoped CVD diamond with a metallized backside. For particle energies below 390 eV the performance of the B-doped CVD conversion surfaces is comparable to surfaces studied before. For higher energies the figure-of-merit indicates a superior performance. From our studies we conclude that the B-doped CVD diamond sample is well suited for its application on future space missions.

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).

Streptococcus mutans forms xylitol-resistant biofilm on excess adhesive flash in novel ex-vivo orthodontic bracket model.

PubMed

Ho, Cindy S F; Ming, Yue; Foong, Kelvin W C; Rosa, Vinicius; Thuyen, Truong; Seneviratne, Chaminda J

2017-04-01

During orthodontic bonding procedures, excess adhesive is invariably left on the tooth surface at the interface between the bracket and the enamel junction; it is called excess adhesive flash (EAF). We comparatively evaluated the biofilm formation of Streptococcus mutans on EAF produced by 2 adhesives and examined the therapeutic efficacy of xylitol on S mutans formed on EAF. First, we investigated the biofilm formation of S mutans on 3 orthodontic bracket types: stainless steel preadjusted edgewise, ceramic preadjusted edgewise, and stainless steel self-ligating. Subsequently, tooth-colored Transbond XT (3M Unitek, Monrovia, Calif) and green Grengloo (Ormco, Glendora, Calif) adhesives were used for bonding ceramic brackets to extracted teeth. S mutans biofilms on EAF produced by the adhesives were studied using the crystal violet assay and scanning electron microscopy. Surface roughness and surface energy of the EAF were examined. The therapeutic efficacies of different concentrations of xylitol were tested on S mutans biofilms. Significantly higher biofilms were formed on the ceramic preadjusted edgewise brackets (P = 0.003). Transbond XT had significantly higher S mutans biofilms compared with Grengloo surfaces (P = 0.007). There was no significant difference in surface roughness between Transbond XT and Grengloo surfaces (P >0.05). Surface energy of Transbond XT had a considerably smaller contact angle than did Grengloo, suggesting that Transbond XT is a more hydrophilic material. Xylitol at low concentrations had no significant effect on the reduction of S mutans biofilms on orthodontic adhesives (P = 0.016). Transbond XT orthodontic adhesive resulted in more S mutans biofilm compared with Grengloo adhesive on ceramic brackets. Surface energy seemed to play a more important role than surface roughness for the formation of S mutans biofilm on EAF. Xylitol does not appear to have a therapeutic effect on mature S mutans biofilm. Copyright © 2017 American Association of Orthodontists. Published by Elsevier Inc. All rights reserved.

The influence of repellent coatings on surface free energy of glass plate and cotton fabric

NASA Astrophysics Data System (ADS)

Černe, Lidija; Simončič, Barbara; Željko, Matjaž

2008-08-01

The aim of this research was to determine the influence of chemical finishes on the surface properties of glass plate, considered as a model homogeneous smooth surface and cotton fabric as a non-ideal heterogeneous rough surface. Microscopic slides and 100% cotton fabric in plain weave were coated with fluorocarbon polymers (FCP), paraffin waxes with zirconium salts (PWZ), methylolmelamine derivatives (MMD), polysiloxanes with side alkyldimethylammonium groups (PSAAC) and aminofunctional polysiloxanes (AFPS). From the goniometer contact angle measurements of different liquids, the surface free energy of the coated glass plates was calculated according to approaches by Owens-Wendt-Kaelble, Wu, van Oss-Chaudhury-Good, and Li-Neumann-Kwok. The results showed that all the coatings decreased the surface free energy of the substrate, which was also influenced by the liquid combination and the theoretical approach used. In spite of the fact that the liquid contact angles were much higher on the coated fabric samples than on glass plates and resulted in the lower values of work of adhesion, a very good correlation between the coatings deposited on both substrates was obtained. The presence of repellent coatings FCP, PWZ and MMD converted the solid surface from polar to highly apolar by masking the functional groups of glass and cellulose. PSAAC and AFPS coatings did not decrease the solid surface free energy to such an extent as the former three coatings due to their monopolar character.

Investigation on preferably oriented abnormal growth of CdSe nanorods along (0002) plane synthesized by henna leaf extract-mediated green synthesis

NASA Astrophysics Data System (ADS)

Iyyappa Rajan, P.; Judith Vijaya, J.; Jesudoss, S. K.; Kaviyarasu, K.; Lee, Seung-Cheol; John Kennedy, L.; Jothiramalingam, R.; Al-Lohedan, Hamad A.; Mahamad Abdullah, M.

2018-03-01

The theme of this work is to highlight the significance of green plant extracts in the synthesis of nanostructures. In asserting this statement, herein, we report our obtained results on the synthesis of hexagonal CdSe nanorods preferably oriented along (0002) plane through henna leaf extract-mediated reaction along with a discussion about the structural, morphological and optical properties of the synthesized nanorods. The possible mechanism for the synthesis of CdSe nanorods was explored. The formation of nanorods along (0002) plane was confirmed by the relatively high intensity of the (0002) peak in X-ray diffraction pattern. To account for the experimentally realistic condition, we have calculated the surface energies of hexagonal CdSe surface slabs along the low indexed (0002), (10 1 ¯ 0 ) and (11 2 ¯ 0 ) plane surfaces using density functional theory approach and the calculated surface energy value for (0002) surface is 802.7 mJ m-2, which is higher than (11 2 ¯ 0 ) and (10 1 ¯ 0 ) surfaces. On realizing the calculated surface energies of these slabs, we determined that the combination of (11 2 ¯ 0 ) and (10 1 ¯ 0 ) planes with lower surface energies will lead to the formation of CdSe nanorods growth along (0002) orientation. Finally, we argue that the design of new greener route for the synthesis of novel functional nanomaterials is highly desired.

Primary spectrum and composition with IceCube/IceTop

NASA Astrophysics Data System (ADS)

Gaisser, Thomas K.; IceCube Collaboration

2016-10-01

IceCube, with its surface array IceTop, detects three different components of extensive air showers: the total signal at the surface, GeV muons in the periphery of the showers and TeV muons in the deep array of IceCube. The spectrum is measured with high resolution from the knee to the ankle with IceTop. Composition and spectrum are extracted from events seen in coincidence by the surface array and the deep array of IceCube. The muon lateral distribution at the surface is obtained from the data and used to provide a measurement of the muon density at 600 meters from the shower core up to 30 PeV. Results are compared to measurements from other experiments to obtain an overview of the spectrum and composition over an extended range of energy. Consistency of the surface muon measurements with hadronic interaction models and with measurements at higher energy is discussed.

Repeatable hydrogen generation of 3D microporous nickel membrane using chemical milling

NASA Astrophysics Data System (ADS)

Seo, Keumyoung; Lim, Taekyung; Ju, Sanghyun

2018-05-01

In this study, we investigated a novel method of hydrogen generation through a chemical milling process. In the process of generating hydrogen with a thermochemical water-splitting method using a 3D microporous nickel membrane, the nickel surface is oxidized, leading to a decreased generation of hydrogen gas with time. To regenerate hydrogen from the oxidized catalysts, the oxidized metal surface was easily removed at room temperature, re-exposing a metal surface with abundant oxygen vacancies for continuous hydrogen generation. With this method, ~110 µmol · g‑1 of hydrogen gas was continuously produced per cycle. Since this method enabled us to create a fit state for hydrogen generation without extra heat, light, or electrical energy, it can solve the biggest commercialization challenge: inefficiency because the energy required for hydrogen generation is higher than the energy of the generated hydrogen.

Stair-Step Particle Flux Spectra on the Lunar Surface: Evidence for Nonmonotonic Potentials?

NASA Technical Reports Server (NTRS)

Collier, Michael R.; Newheart, Anastasia; Poppe, Andrew R.; Hills, H. Kent; Farrell, William M.

2016-01-01

We present examples of unusual "stair-step" differential flux spectra observed by the Apollo 14 Suprathermal Ion Detector Experiment on the lunar dayside surface in Earth's magnetotail. These spectra exhibit a relatively constant differential flux below some cutoff energy and then drop off precipitously, by about an order of magnitude or more, at higher energies. We propose that these spectra result from photoions accelerated on the lunar dayside by nonmonotonic potentials (i.e.,potentials that do not decay to zero monotonically) and present a model for the expected differential flux. The energy of the cutoff and the magnitude of the differential flux are related to the properties of the local space environment and are consistent with the observed flux spectra. If this interpretation is correct, these surface-based ion observations provide a unique perspective that both complements and enhances the conclusions obtained by remote-sensing orbiter observations on the Moon's exospheric and electrostatic properties.

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.

Surface interactions and fouling properties of Micrococcus luteus with microfiltration membranes.

PubMed

Feng, Lei; Li, Xiufen; Song, Ping; Du, Guocheng; Chen, Jian

2011-11-01

This study was conducted to investigate microbial adhesion of Micrococcus luteus to polypropylene (PP) and polyvinylidene fluoride (PVDF) membranes in relation to the variation of the interfacial energies in the membrane-bacteria systems, for revealing effects of short-range surface interactions on filtration behavior. Both the membranes and M. luteus showed typical strong electron donors and hydrophilic properties. The AB component was dominant in the interfacial energies of the two membrane-bacteria systems. M. luteus presented larger negative U(mlb)(XDLVO) to the PP membrane than to the PVDF membrane. The adhesion experiments also proved that M. luteus had higher adhesion percentage to the PP membrane. This study demonstrated that the adhesion potentials of M. luteus to the PP and PVDF membranes might be explained in terms of bacterium, membrane, and intervening medium surface properties, which are mainly determined by the interfacial energies in the systems according to the XDLVO theory.

Nucleation and growth of Ag on Sb-terminated Ge( 1 0 0 )

NASA Astrophysics Data System (ADS)

Chan, L. H.; Altman, E. I.

2002-06-01

The effect of Sb on Ag growth on Ge(1 0 0) was characterized using scanning tunneling microscopy, low energy electron diffraction, and Auger electron spectroscopy. Silver was found to immediately form three-dimensional clusters on the Sb-covered surface over the entire temperature range studied (320-570 K), thus the growth was Volmer-Weber. Regardless of the deposition conditions, there was no evidence that Sb segregated to the Ag surface, despite Sb having a lower surface tension than either Ag or Ge. The failure of Sb to segregate to the surface could be understood in terms of the much stronger interaction between Sb and Ge versus Ag and Ge creating a driving force to maintain an Sb-Ge interface. Silver nucleation on Sb/Ge(1 0 0) was characterized by measuring the Ag cluster density as a function of deposition rate. The results revealed that the cluster density was nearly independent of the deposition rate below 420 K, indicating that heterogeneous nucleation at defects in the Sb-terminated surface competed with homogeneous nucleation. At higher temperatures, the defects were less effective in trapping diffusing Ag atoms and the dependence of the cluster density on deposition rate suggested a critical size of at least two. For temperatures above 420 K, the Ag diffusion barrier plus the dissociation energy of the critical cluster was estimated by measuring the cluster density as a function of temperature; the results suggested a value of 0.84±0.1 eV which is significantly higher than values reported for Ag nucleation on Sb-free surfaces. In comparison to the bare Ge surface, Ag formed a higher density of smaller, lower clusters when Sb was present. Below 420 K the higher cluster density could be attributed to nucleation at defects in the Sb layer while at higher temperatures the high diffusion barrier restricted the cluster size and density. Although Sb does not act as a surfactant in this system since it does not continuously float to the surface and the growth is not layer-by-layer, adding Sb was found to be useful in limiting the Ag cluster size and height which led to smoother, more continuous Ag films and in preventing the formation of metastable Ag-Ge surface alloys.

Dancing droplets: Chemical space, substrates, and control

NASA Astrophysics Data System (ADS)

Cira, Nate; Benusiglio, Adrien; Prakash, Manu

2015-11-01

Previously we showed that droplets of propylene glycol and water display remarkable properties when placed on clean glass due to an interplay between surface tension and evaporation. (Cira, Benusiglio, Prakash: Nature, 2015). We showed that these mechanisms apply to a range of two-component mixtures of miscible liquids where one component has both higher surface tension and higher vapor pressure on a variety of high energy surfaces. We now show how this rule can be cheated using a simple trick. We go on to demonstrate applications for cleaning, and show how this system works on substrates prepared only with sunlight. We finish by demonstrating active control of droplets, allowing access to a host of new possibilities.

Space Weather at Mars: MAVEN and MSL/RAD Observations of CME and SEP Events

NASA Astrophysics Data System (ADS)

Lee, C. O.; Ehresmann, B.; Lillis, R. J.; Dunn, P.; Rahmati, A.; Larson, D. E.; Guo, J.; Zeitlin, C.; Luhmann, J. G.; Halekas, J. S.; Espley, J. R.; Thiemann, E.; Hassler, D.

2017-12-01

While MAVEN have been observing the space weather conditions driven by ICMEs and SEPs in orbit around Mars, MSL/RAD have been measuring the surface radiation environment due to E > 150 MeV/nuc SEPs and the higher-energy galactic cosmic rays. The suite of MAVEN instruments measuring the particles (SEP), plasma (SWIA) and fields (MAG) information provides detailed local space weather information regarding the solar activity-related fluctuations in the measured surface dose rates. At the same time, the related enhancements in the RAD surface dose rates indicate the degree to which the SEPs affect the lower atmosphere and surface. We will present an overview of the MAVEN observations together with the MSL/RAD measurements and focus our discussion on a number of space weather events driven by CMEs and SEPs. During the March 2015 solar storm period, a succession of CMEs produced intense SEP proton fluxes that were detected by MAVEN/SEP in the 20 keV to 6 MeV detected energy channels. At higher energies, MAVEN/SEP record `FTO' SEP events that were triggered by > 13 MeV energetic protons passing through all three silicon detector layers (Front, Thick, and Open). Using the detector response matrix for an FTO event (incident energy vs detected energy), the minimum incident energy of the SEP protons observed in March 2015 was inferred to be > 40 MeV. The lack of any notable enhancements in the surface dose rate by MSL/RAD suggests that the highest incident energies of the SEP protons were < 150 MeV. Note that Forbush-like decreases were observed due to the local passages of the ICMEs. In contrast, MSL/RAD detected dose rate enhancements above the background level in October 2015 even though the MAVEN SWIA and MAG instruments did not detect any local passage of an ICME nor did the SEP instrument observe any SEP proton fluxes in the 20 keV to 6 MeV energy channels. However, MAVEN/SEP did record an FTO event that coincided with the RAD dose rate enhancement, all of which suggest that > 150 MeV SEP protons impacted the Martian atmosphere and surface. The source of the October 2015 SEP event was probably the CME that erupted near the solar west limb with respect to the Sun-Mars line. As part of the discussion, we will also show solar-heliospheric observations from near-Earth assets together with WSA-Enlil-cone results for some global heliospheric context.

A novel theoretical probe of the SrTiO3 surface under water-splitting conditions

NASA Astrophysics Data System (ADS)

Letchworth-Weaver, Kendra; Gunceler, Deniz; Arias, Tomás; Plaza, Manuel; Huang, Xin; Brock, Joel; Rodriguez-López, Joaquin; Abruña, Hector

2014-03-01

Understanding the reaction mechanisms required to generate hydrogen fuel by photoelectrolysis of water is essential to energy conversion research. These reaction pathways are strongly influenced by the geometry and electronic structure of the electrode surface under water-splitting conditions. Electrochemical microscopy has demonstrated that biasing a SrTiO3 (001) surface can lead to an increase in water-splitting activity. In operando X-ray reflectivity measurements at the Cornell High Energy Synchrotron Source (CHESS) correlate this increase in activity to a significant reorganization in the surface structure but are unable to determine the exact nature of this change. Joint Density-Functional Theory (JDFT), a rigorous yet computationally efficient alternative to molecular dynamics, provides a quantum-mechanical description of an electrode surface in contact with an aqueous environment, and a microscopically detailed description of the interfacial liquid structure. Our JDFT calculations determine the structure of the activated SrTiO3 surface and explore why it is correlated with higher activity for water splitting. With no empirical parameters whatsoever, we predict the X-ray crystal truncation rods for SrTiO3, finding excellent agreement with experiment. Funded by the Energy Materials Center at Cornell (EMC2).

Effects of Alternating Hydrogenated and Protonated Segments in polymers on their Wettability.

NASA Astrophysics Data System (ADS)

Smith, Dennis; Traiphol, Rakchart; Cheng, Gang; Perahia, Dvora

2003-03-01

Polymers consisting of alternating hydrogenated and fluorinated segments exhibit unique interfacial characteristics governed by the components that dominate the interface. Presence of fluorine reduces the interfacial energy and is expected to decrease the adhesion to the polymer surface. Thin liquid crystalline (LC) layers of 4,4?-octyl-cyanobiphenyl, cast on top of a polymeric layer consisting of alternating methylstylbine protonated segments bridged by a fluorinated group was used as a mechanistic tool to study of interfacial effects on three parameters: wetting, interfacial alignment and surface induces structures. The liquid crystal cast on a low interfacial energy fluorinated polymeric film exhibits bulk homeotropic alignment as expected. However it fully wetted the polymer surface despite the incompatibility of the protonated LC and mainly fluorinated polymer interface. Further more, it was found to stabilize the interfacial Semitic layers to a higher temperature and induce different surface ordering that was not observed at the same temperature neither in the bulk nor at the interfaces with silicon or glass surface. These results indicate that the interfacial interactions of polymers with liquid crystals are a complex function of both surface energies and the interfacial structure of the polymer.

Ar(n)HF van der Waals clusters revisited: II. Energetics and HF vibrational frequency shifts from diffusion Monte Carlo calculations on additive and nonadditive potential-energy surfaces for n=1-12.

PubMed

Jiang, Hao; Xu, Minzhong; Hutson, Jeremy M; Bacić, Zlatko

2005-08-01

The ground-state energies and HF vibrational frequency shifts of Ar(n)HF clusters have been calculated on the nonadditive potential-energy surfaces (PESs) for n=2-7 and on the pairwise-additive PESs for the clusters with n=1-12, using the diffusion Monte Carlo (DMC) method. For n>3, the calculations have been performed for the lowest-energy isomer and several higher-lying isomers which are the closest in energy. They provide information about the isomer dependence of the HF redshift, and enable direct comparison with the experimental data recently obtained in helium nanodroplets. The agreement between theory and experiment is excellent, in particular, for the nonadditive DMC redshifts. The relative, incremental redshifts are reproduced accurately even at the lower level of theory, i.e., the DMC and quantum five-dimensional (rigid Ar(n)) calculations on the pairwise-additive PESs. The nonadditive interactions make a significant contribution to the frequency shift, on the order of 10%-12%, and have to be included in the PESs in order for the theory to yield accurate magnitude of the HF redshift. The energy gaps between the DMC ground states of the cluster isomers are very different from the energy separation of their respective minima on the PES, due to the considerable variations in the intermolecular zero-point energy of different Ar(n)HF isomers.

Effect of Collagen Matrix Saturation on the Surface Free Energy of Dentin using Different Agents.

PubMed

de Almeida, Leopoldina de Fátima Dantas; Souza, Samilly Evangelista; Sampaio, Aline Araújo; Cavalcanti, Yuri Wanderley; da Silva, Wander José; Del Bel Cur, Altair A; Hebling, Josimeri

2015-07-01

The surface free energy of conditioned-dentin is one of the factors that interfere with monomeric infiltration of the interfibrillar spaces. Saturation of the tooth matrix with different substances may modulate this energy and, consequently, the wettability of the dentin. To evaluate the influence of different substances used to saturate conditioned-dentin on surface free energy (SFE) of this substrate. Dentin blocks (4 × 7 × 1 mm, n = 6/ group), obtained from the roots of bovine incisors, were etched using phosphoric acid for 15 seconds, rinsed and gently dried. The surfaces were treated for 60 seconds with: ultra-purified water (H20-control); ethanol (EtOH), acetone (ACT), chlorhexidine (CHX), ethylenediaminetetraacetic acid (EDTA); or sodium hypochlorite (NaOCl). The tooth surfaces were once again dried with absorbent paper and prepared for SFE evaluation using three standards: water, formamide and bromonaphthalene. Analysis of variance (ANOVA) and Dunnet's tests (a = 0.05) were applied to the data. Ethylenediaminetetraacetic acid was the only substance that caused a change to the contact angle for the standards water and formamide, while only EtOH influenced the angles formed between formamide and the dentin surface. None of the substances exerted a significant effect for bromonaphtha-lene. In comparison to the control, only EDTA and NaOCl altered both polar components of the SFE. Total SFE was increased by saturation of the collagen matrix by EDTA and reduced when NaOCl was used. Saturation of the collagen matrix by EDTA and EtOH changed the surface free energy of the dentin. In addition, the use of NaOCl negatively interfered with the properties evaluated. The increase of surface free energy and wettability of the dentin surface would allow higher penetration of the the adhesive system, which would be of importance to the clinical success of resin-dentin union.

Parameter studies on the energy balance closure problem using large-eddy simulation

NASA Astrophysics Data System (ADS)

De Roo, Frederik; Banerjee, Tirtha; Mauder, Matthias

2017-04-01

The imbalance of the surface energy budget in eddy-covariance measurements is still a pending problem. A possible cause is the presence of land surface heterogeneity. Heterogeneities of the boundary layer scale or larger are most effective in influencing the boundary layer turbulence, and large-eddy simulations have shown that secondary circulations within the boundary layer can affect the surface energy budget. However, the precise influence of the surface characteristics on the energy imbalance and its partitioning is still unknown. To investigate the influence of surface variables on all the components of the flux budget under convective conditions, we set up a systematic parameter study by means of large-eddy simulation. For the study we use a virtual control volume approach, and we focus on idealized heterogeneity by considering spatially variable surface fluxes. The surface fluxes vary locally in intensity and these patches have different length scales. The main focus lies on heterogeneities of length scales of the kilometer scale and one decade smaller. For each simulation, virtual measurement towers are positioned at functionally different positions. We discriminate between the locally homogeneous towers, located within land use patches, with respect to the more heterogeneous towers, and find, among others, that the flux-divergence and the advection are strongly linearly related within each class. Furthermore, we seek correlators for the energy balance ratio and the energy residual in the simulations. Besides the expected correlation with measurable atmospheric quantities such as the friction velocity, boundary-layer depth and temperature and moisture gradients, we have also found an unexpected correlation with the temperature difference between sonic temperature and surface temperature. In additional simulations with a large number of virtual towers, we investigate higher order correlations, which can be linked to secondary circulations. In a companion presentation (EGU2017-2130) these correlations are investigated and confirmed with the help of micrometeorological measurements from the TERENO sites where the effects of landscape scale surface heterogeneities are deemed to be important.

Analysing surface energy balance closure and partitioning over a semi-arid savanna FLUXNET site in Skukuza, Kruger National Park, South Africa

NASA Astrophysics Data System (ADS)

Majozi, Nobuhle P.; Mannaerts, Chris M.; Ramoelo, Abel; Mathieu, Renaud; Nickless, Alecia; Verhoef, Wouter

2017-07-01

Flux towers provide essential terrestrial climate, water, and radiation budget information needed for environmental monitoring and evaluation of climate change impacts on ecosystems and society in general. They are also intended for calibration and validation of satellite-based Earth observation and monitoring efforts, such as assessment of evapotranspiration from land and vegetation surfaces using surface energy balance approaches. In this paper, 15 years of Skukuza eddy covariance data, i.e. from 2000 to 2014, were analysed for surface energy balance closure (EBC) and partitioning. The surface energy balance closure was evaluated using the ordinary least squares regression (OLS) of turbulent energy fluxes (sensible (H) and latent heat (LE)) against available energy (net radiation (Rn) less soil heat (G)), and the energy balance ratio (EBR). Partitioning of the surface energy during the wet and dry seasons was also investigated, as well as how it is affected by atmospheric vapour pressure deficit (VPD), and net radiation. After filtering years with low-quality data (2004-2008), our results show an overall mean EBR of 0.93. Seasonal variations of EBR also showed the wet season with 1.17 and spring (1.02) being closest to unity, with the dry season (0.70) having the highest imbalance. Nocturnal surface energy closure was very low at 0.26, and this was linked to low friction velocity during night-time, with results showing an increase in closure with increase in friction velocity. The energy partition analysis showed that sensible heat flux is the dominant portion of net radiation, especially between March and October, followed by latent heat flux, and lastly the soil heat flux, and during the wet season where latent heat flux dominated sensible heat flux. An increase in net radiation was characterized by an increase in both LE and H, with LE showing a higher rate of increase than H in the wet season, and the reverse happening during the dry season. An increase in VPD is correlated with a decrease in LE and increase in H during the wet season, and an increase in both fluxes during the dry season.

Migration of Carbon Adatoms on the Surface of Charged SWCNT

NASA Astrophysics Data System (ADS)

Han, Longtao; Krstic, Predrag; Kaganovich, Igor

2016-10-01

In volume plasma, the growth of SWCNT from a transition metal catalyst could be enhanced by incoming carbon flux on SWCNT surface, which is generated by the adsorption and migration of carbon adatoms on SWCNT surface. In addition, the nanotube can be charged by the irradiation of plasma particles. How this charging effect will influence the adsorption and migration behavior of carbon atom has not been revealed. Using Density Functional Theory, Nudged Elastic Band and Kinetic Monte Carlo method, we found equilibrium sites, vibrational frequency, adsorption energy, most probable pathways for migration of adatoms, and the barrier sizes along these pathways. The metallic (5,5) SWCNT can support a fast migration of the carbon adatom along a straight path with low barriers, which is further enhanced by the presence of negative charge on SWCNT. The enhancement is contributed by the higher adsorption energy and thence longer lifetime of adatom on the charged SWCNT surface. The lifetime and migration distance of adatom increase by three and two orders of magnitude, respectively, as shown by Kinetic Monte Carlo simulation. These results support the surface migration mechanism of SWCNT growth in plasma environment. This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Material Sciences and Engineering Division.

Martian Neutron Energy Spectrometer (MANES)

NASA Technical Reports Server (NTRS)

Maurer, R. H.; Roth, D. R.; Kinnison, J. D.; Goldsten, J. O.; Fainchtein, R.; Badhwar, G.

2000-01-01

High energy charged particles of extragalactic, galactic, and solar origin collide with spacecraft structures and planetary atmospheres. These primaries create a number of secondary particles inside the structures or on the surfaces of planets to produce a significant radiation environment. This radiation is a threat to long term inhabitants and travelers for interplanetary missions and produces an increased risk of carcinogenesis, central nervous system (CNS) and DNA damage. Charged particles are readily detected; but, neutrons, being electrically neutral, are much more difficult to monitor. These secondary neutrons are reported to contribute 30-60% of the dose equivalent in the Shuttle and MIR station. The Martian atmosphere has an areal density of 37 g/sq cm primarily of carbon dioxide molecules. This shallow atmosphere presents fewer mean free paths to the bombarding cosmic rays and solar particles. The secondary neutrons present at the surface of Mars will have undergone fewer generations of collisions and have higher energies than at sea level on Earth. Albedo neutrons produced by collisions with the Martian surface material will also contribute to the radiation environment. The increased threat of radiation damage to humans on Mars occurs when neutrons of higher mean energy traverse the thin, dry Martian atmosphere and encounter water in the astronaut's body. Water, being hydrogeneous, efficiently moderates the high energy neutrons thereby slowing them as they penetrate deeply into the body. Consequently, greater radiation doses can be deposited in or near critical organs such as the liver or spleen than is the case on Earth. A second significant threat is the possibility of a high energy heavy ion or neutron causing a DNA double strand break in a single strike.

Surface modification and deuterium retention in reduced-activation steels under low-energy deuterium plasma exposure. Part I: undamaged steels

NASA Astrophysics Data System (ADS)

Ogorodnikova, O. V.; Zhou, Z.; Sugiyama, K.; Balden, M.; Gasparyan, Yu.; Efimov, V.

2017-03-01

In this paper, reduced-activation ferritic/martensitic (RAFM) steels including Eurofer (9Cr) and oxide dispersion strengthening (ODS) steels by the addition of Y2O3 particles with different amounts of Cr, namely, (9-16)Cr were exposed to low energy deuterium (D) plasma (~20-200 eV per D) up to a fluence of 2.9  ×  1025 D m-2 in the temperature range from 290 K to 700 K. The depth profile of D in steels was measured up to 8 µm depth by nuclear reaction analysis (NRA) and the total retained amount of D in those materials was determined by thermal desorption spectroscopy (TDS). It was found that the D retention in ODS steels is higher compared to Eurofer due to the much higher density of fine dispersoids and finer grain size. This work shows that in addition to the sintering temperature and time, the type, size and concentration of the doping particles have an enormous effect on the increase in the D retention. The D retention in undamaged ODS steels strongly depends on the Cr content: ODS with 12Cr has a minimum and the D retention in the case of ODS with (14-16)Cr is higher compared to (9-12)Cr. The replacing of Ti by Al in ODS-14Cr steels reduces the D retention. The formation of nano-structure surface roughness enriched in W or Ta due to combination of preferential sputtering of light elements and radiation-induced segregation was observed at incident D ion energy of 200 eV for both Eurofer and ODS steels. Both the surface roughness and the eroded layer enhance with increasing the temperature. The surface modifications result in a reduction of the D retention near the surface due to increasing the desorption flux and can reduce the overall D retention.

Inelastic X-ray Scattering Studies of Plasmons in Carbon Nanotubes

NASA Astrophysics Data System (ADS)

Upton, M. H.; Casa, D.; Gog, T.; Misewich, J.; Hill, J. P.; Lowndes, D.; Eres, G.

2006-03-01

We report preliminary inelastic x-ray scattering measurements of the plasmon dispersions in oriented multi- and single- walled carbon nanotubes (M- and S- WCNT) and compare them to the plasmon dispersion in graphite. Two plasmon bands are observed dispersing along the nanotubes' axes: the π and π+σ plasmon bands. The π+σ plasmon band exhibits an apparent systematic variation in energy. Specifically, it has a lower energy in MWCNT than in graphite, and a still lower energy in SWCNT. The energy of the π+σ plasmon band is determined by the plasma frequency of the material, which is proportional to the square root of the electron density. We postulate that the energy shift is a result of a surface effect -- the electron wave function extends past the surface, lowering the average electron density in the bulk. The higher surface-to-volume ratio of the mostly SW sample would then lower the plasmon frequency with respect to the MWCNT sample and graphite. Thus, the systematic variation in plasmon frequency may be explained by a lowering of the net electron density by the surfaces in S- and M-WCNT. Work performed at BNL and the Advanced Photon Source was supported by the US DOE under contracts No. DE-AC02-98CH10886 and No. W-31-109-Eng-38 respectively.

Higher modulus compositions incorporating particulate rubber

DOEpatents

Bauman, Bernard D.; Williams, Mark A.

1999-01-01

A plastic article having a number of surfaces with at least one surface being modified by contacting that surface with a reactive gas atmosphere containing F.sub.2, Cl.sub.2, O.sub.2, Ozone, SO.sub.3, oxidative acids, or mixtures thereof, at a temperature and gas partial pressure sufficient to increase the surface energy of the at least one surface being modified to at least 40 dynes/cm at a temperature of 20.degree. C., to enhance bonding of non-slip polymer coatings to the modified surface, to which coatings elastomeric or rigid particles may be admixed for imparting a surface profile and increasing the coefficient of friction between the coated surface and the counter-surface.

Molecular Self-Assembly and Interfacial Engineering for Highly Efficient Organic Field Effect Transistors and Solar Cells

DTIC Science & Technology

2012-09-23

balance between disordered SAMs to promote large pentacene grains and thick SAMs to aid in physically buffering the charge carriers in pentacene from...to 0.76 µF/cm2), and enhanced pentacene OFET device performance such as higher charge carrier mobility, current on/off ratio, and lower threshold...surface charge trap • Tuning of surface energy • Control of surface group orientation SAM/MO ultrathin dielectric: • Low-voltage operation

Influence of Curing Mode on the Surface Energy and Sorption/Solubility of Dental Self-Adhesive Resin Cements

PubMed Central

Kim, Hyun-Jin; Bagheri, Rafat; Kim, Young Kyung; Son, Jun Sik; Kwon, Tae-Yub

2017-01-01

This study investigated the influence of curing mode (dual- or self-cure) on the surface energy and sorption/solubility of four self-adhesive resin cements (SARCs) and one conventional resin cement. The degree of conversion (DC) and surface energy parameters including degree of hydrophilicity (DH) were determined using Fourier transform infrared spectroscopy and contact angle measurements, respectively (n = 5). Sorption and solubility were assessed by mass gain or loss after storage in distilled water or lactic acid for 60 days (n = 5). A linear regression model was used to correlate between the results (%DC vs. DH and %DC/DH vs. sorption/solubility). For all materials, the dual-curing consistently produced significantly higher %DC values than the self-curing (p < 0.05). Significant negative linear regressions were established between the %DC and DH in both curing modes (p < 0.05). Overall, the SARCs showed higher sorption/solubility values, in particular when immersed in lactic acid, than the conventional resin cement. Linear regression revealed that %DC and DH were negatively and positively correlated with the sorption/solubility values, respectively. Dual-curing of SARCs seems to lower the sorption and/or solubility in comparison with self-curing by increased %DC and occasionally decreased hydrophilicity. PMID:28772489

Quantitative structure-property relationships for octanol-water partition coefficients of polybrominated diphenyl ethers.

PubMed

Li, Linnan; Xie, Shaodong; Cai, Hao; Bai, Xuetao; Xue, Zhao

2008-08-01

Theoretical molecular descriptors were tested against logK(OW) values for polybrominated diphenyl ethers (PBDEs) using the Partial Least-Squares Regression method which can be used to analyze data with many variables and few observations. A quantitative structure-property relationship (QSPR) model was successfully developed with a high cross-validated value (Q(cum)(2)) of 0.961, indicating a good predictive ability and stability of the model. The predictive power of the QSPR model was further cross-validated. The values of logK(OW) for PBDEs are mainly governed by molecular surface area, energy of the lowest unoccupied molecular orbital and the net atomic charges on the oxygen atom. All these descriptors have been discussed to interpret the partitioning mechanism of PBDE chemicals. The bulk property of the molecules represented by molecular surface area is the leading factor, and K(OW) values increase with the increase of molecular surface area. Higher energy of the lowest unoccupied molecular orbital and higher net atomic charge on the oxygen atom of PBDEs result in smaller K(OW). The energy of the lowest unoccupied molecular orbital and the net atomic charge on PBDEs oxygen also play important roles in affecting the partition of PBDEs between octanol and water by influencing the interactions between PBDEs and solvent molecules.

Evolution of the lithium morphology from cycling of thin film solid state batteries

DOE PAGES

Dudney, Nancy J.

2017-03-11

Thin film batteries with a Lipon electrolyte and Li metal anode can be cycled thousands of times. During this time there is a gradual redistribution of the lithium at the top surface; the morphology that develops depends on a number of factors but is largely driven by dewetting. In this work, this redistribution is characterized as functions of the cycle number, duty cycle, cathode composition, and protective coating over the lithium. Observations of wrinkled and pitted surfaces are discussed considering the effects of defects and diffusion in the lithium and influences of film stresses and surface energy. In conclusion, similarmore » processes may impact solid state lithium batteries with higher energy per active area.« less

Evolution of the lithium morphology from cycling of thin film solid state batteries

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

Dudney, Nancy J.

Thin film batteries with a Lipon electrolyte and Li metal anode can be cycled thousands of times. During this time there is a gradual redistribution of the lithium at the top surface; the morphology that develops depends on a number of factors but is largely driven by dewetting. In this work, this redistribution is characterized as functions of the cycle number, duty cycle, cathode composition, and protective coating over the lithium. Observations of wrinkled and pitted surfaces are discussed considering the effects of defects and diffusion in the lithium and influences of film stresses and surface energy. In conclusion, similarmore » processes may impact solid state lithium batteries with higher energy per active area.« less

Sequential Reactions of Surface-Tethered Glycolytic Enzymes

PubMed Central

Mukai, Chinatsu; Bergkvist, Magnus; Nelson, Jacquelyn L.; Travis, Alexander J.

2014-01-01

SUMMARY The development of complex hybrid organic-inorganic devices faces several challenges, including how they can generate energy. Cells face similar challenges regarding local energy production. Mammalian sperm solve this problem by generating ATP down the flagellar principal piece by means of glycolytic enzymes, several of which are tethered to a cytoskeletal support via germ cell-specific targeting domains. Inspired by this design, we have produced recombinant hexokinase type 1 and glucose-6-phosphate isomerase capable of oriented immobilization on a nickel-nitrilotriacetic acid modified surface. Specific activities of enzymes tethered via this strategy were substantially higher than when randomly adsorbed. Furthermore, these enzymes showed sequential activities when tethered onto the same surface. This is the first demonstration of surface-tethered pathway components showing sequential enzymatic activities, and it provides a first step toward reconstitution of glycolysis on engineered hybrid devices. PMID:19778729

Effects of single pulse energy on the properties of ceramic coating prepared by micro-arc oxidation on Ti alloy

NASA Astrophysics Data System (ADS)

Wang, Jun-Hua; Wang, Jin; Lu, Yan; Du, Mao-Hua; Han, Fu-Zhu

2015-01-01

The effects of single pulse energy on the properties of ceramic coating fabricated on a Ti-6Al-4V alloy via micro-arc oxidation (MAO) in aqueous solutions containing aluminate, phosphate, and some additives are investigated. The thickness, micro-hardness, surface and cross-sectional morphology, surface roughness, and compositions of the ceramic coating are studied using eddy current thickness meter, micro-hardness tester, JB-4C Precision Surface roughness meter, scanning electron microscopy (SEM) and X-ray diffraction (XRD). Single pulse energy remarkably influences the ceramic coating properties. The accumulative time of impulse width is an important parameter in the scientific and rational measurement of the film forming law of ceramic coating. The ceramic coating thickness approximately linearly increases with the cumulative time of impulse width. Larger impulse width resulted in higher single pulse energy, film forming rates and thicker ceramic coating thickness. The sizes of oxide particles, micro-pores and micro-cracks slightly increase with impulse width and single pulse energy. The main surface conversion products generated during MAO process in aqueous solutions containing aluminate are rutile TiO2, anatase TiO2, and a large amount of Al2TiO5. The effects of single pulse energy on the micro-hardness and phase composition of ceramic coating are not as evident as those of frequency and duty cycle.

Normal and Tangential Momentum Accommodation for Earth Satellite Conditions

NASA Technical Reports Server (NTRS)

Knechtel, Earl D.; Pitts, William C.

1973-01-01

Momentum accommodation was determined experimentally for gas-surface interactions simulating in a practical way those of near-earth satellites. Throughout the ranges of gas energies and incidence angles of interest for earth-conditions, two components of force were measured by means of a vacuum microbalance to determine the normal and tangential momentum-accommodation coefficients for nitrogen ions on technical-quality aluminum surfaces. For these experimental conditions, the electrodynamics of ion neutralization near the surface indicate that results for nitrogen ions should differ relatively little from those for nitrogen molecules, which comprise the largest component of momentum flux for near-earth satellites. The experimental results indicated that both normal and tangential momentum-accommodation coefficients varied widely with energy, tending to be relatively well accommodated at the higher energies, but becoming progressively less accommodated as the energy was reduced to and below that for earth-satellite speeds. Both coefficients also varied greatly with incidence angle, the normal momentum becoming less accommodated as the incidence angle became more glancing, whereas the tangential momentum generally became more fully accommodated. For each momentum coefficient, an empirical correlation function was obtained which closely approximated the experimental results over the ranges of energy and incidence angle. Most of the observed variations of momentum accommodation with energy and incidence angle were qualitatively indicated by a calculation using a three-dimensional model that simulated the target surface by a one-dimensional attractive potential and hard sphere reflectors.

Modeling of life limiting phenomena in the discharge chamber of an electron bombardment ion thruster

NASA Technical Reports Server (NTRS)

Handoo, Arvind K.; Ray, Pradosh K.

1991-01-01

An experimental facility to study the low energy sputtering of metal surfaces with ions produced by an ion gun is described. The energy of the ions ranged from 10 to 500 eV. Cesium ions with energies from 100 to 500 eV were used initially to characterize the operation of the ion gun. Next, argon and xenon ions were used to measure the sputtering yields of cobalt (Co), Cadmium (Cd), and Chromium (Cr) at an operating temperature of 2x10(exp -5) Torr. The ion current ranged from 0.0135 micro-A at 500 eV. The targets were electroplated on a copper substrate. The surface density of the electroplated material was approx. 50 micro-g/sq cm. The sputtered atoms were collected on an aluminum foil surrounding the target. Radioactive tracers were used to measure the sputtering yields. The sputtering yields of Cr were found to be much higher than those of Co and Cd. The yields of Co and Cd were comparable, with Co providing the higher yields. Co and Cd targets were observed to sputter at energies as low as 10 eV for both argon and xenon ions. The Cr yields could not be measured below 20 eV for argon ions and 15 eV for xenon ions. On a linear scale the yield energy curves near the threshold energies exhibit a concave nature.

A Study of Carbon Nanofibers and Active Carbon as Symmetric Supercapacitor in Aqueous Electrolyte: A Comparative Study

NASA Astrophysics Data System (ADS)

Daraghmeh, Allan; Hussain, Shahzad; Saadeddin, Iyad; Servera, Llorenç; Xuriguera, Elena; Cornet, Albert; Cirera, Albert

2017-12-01

Symmetric supercapacitors are fabricated by carbon nanofibers (CNF) and activated carbon (AC) using similar proportions of 7 wt% polyvinylidene fluoride (PVDF) polymer binder in an aqueous electrolyte. In this study, a comparison of porous texture and electrochemical performances between CNFs and AC based supercapacitors was carried out. Electrodes were assembled in the cell without a current collector. The prepared electrodes of CNFs and AC present Brunauer-Emmett-Teller (BET) surface area of 83 and 1042 m2/g, respectively. The dominant pore structure for CNFs is mesoporous while for AC is micropore. The results showed that AC provided higher specific capacitance retention up to very fast scan rate of 500 mV/s. AC carbon had a specific capacitance of 334 F/g, and CNFs had 52 F/g at scan rate 5 mV/s in aqueous solution. Also, the results indicate the superior conductivity of CNFs in contrast to AC counterparts. The measured equivalent series resistance (ESR) showed a very small value for CNFs (0.28 Ω) in comparison to AC that has an ESR resistance of (3.72 Ω). Moreover, CNF delivered higher specific power (1860 W/kg) than that for AC (450 W/kg). On the other hand, AC gave higher specific energy (18.1 Wh/kg) than that for CNFs (2 Wh/kg).This indicates that the AC is good for energy applications. Whereas, CNF is good for power application. Indeed, the higher surface area will lead to higher specific capacitance and hence higher energy density for AC. For CNF, lower ESR is responsible for having higher power density. Both CNF and AC supercapacitor exhibit an excellent charge-discharge stability up to 2500 cycles.

Motor strategy patterns study of diabetic neuropathic individuals while walking. A wavelet approach.

PubMed

Sacco, I C N; Hamamoto, A N; Onodera, A N; Gomes, A A; Weiderpass, H A; Pachi, C G F; Yamamoto, J F; von Tscharner, V

2014-07-18

The aim of this study was to investigate muscle׳s energy patterns and spectral properties of diabetic neuropathic individuals during gait cycle using wavelet approach. Twenty-one diabetic patients diagnosed with peripheral neuropathy, and 21 non-diabetic individuals were assessed during the whole gait cycle. Activation patterns of vastus lateralis, medial gastrocnemius and tibialis anterior were studied by means of bipolar surface EMG. The signal׳s energy and frequency were compared between groups using t-test. The energy was compared in each frequency band (7-542 Hz) using ANOVAs for repeated measures for each group and each muscle. The diabetic individuals displayed lower energies in lower frequency bands for all muscles and higher energies in higher frequency bands for the extensors׳ muscles. They also showed lower total energy of gastrocnemius and a higher total energy of vastus, considering the whole gait cycle. The overall results suggest a change in the neuromuscular strategy of the main extensor muscles of the lower limb of diabetic patients to compensate the ankle extensor deficit to propel the body forward and accomplish the walking task. Copyright © 2014 Elsevier Ltd. All rights reserved.

Hydrogen Adsorption on Ga2O3 Surface: A Combined Experimental and Computational Study

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

Pan, Yun-xiang; Mei, Donghai; Liu, Chang-jun

In the present work, hydrogen adsorption on the Ga2O3 surfaces was investigated using Fourier transform infrared spectroscopy (FTIR) measurements and periodic density functional theory (DFT) calculations. Both the FTIR and DFT studies suggest that H2 dissociates on the Ga2O3 surfaces, producing OH and GaH species. The FTIR bands at 3730, 3700, 3630 and 3600 cm-1 are attributed to the vibration of the OH species whereas those at 2070 and 1990 cm-1 to the GaH species. The structures of the species detected in experiments are established through a comparison with the DFT calculated stretching frequencies. The O atom of the experimentallymore » detected OH species is believed to originate from the surface O3c atom. On the other hand, the H atom that binds the coordinately unsaturated Ga atom results in the experimentally detected GaH species. Dissociation of H2 on the perfect Ga2O3 surface, with the formation of both OH and GaH species, is endothermic and has an energy barrier of 0.90 eV. In contrast, H2 dissociation on the defective Ga2O3 surface with oxygen vacancies, which mainly produces GaH species, is exothermic, with an energy barrier of 0.61 eV. Accordingly, presence of the oxygen vacancies promotes H2 dissociation and production of GaH species on the Ga2O3 surfaces. Higher temperatures are expected to favor oxygen vacancy creation on the Ga2O3 surfaces, and thereby benefit the production of GaH species. This analysis is consistent with the FTIR results that the bands assigned to GaH species become stronger at higher temperatures. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.« less

Thermodynamic limitations on the resolution obtainable with metal replicas.

PubMed

Woodward, J T; Zasadzinski, J A

1996-12-01

The major factor limiting resolution of metal-shadowed surfaces for electron and scanning tunnelling microscopy is the granularity of the metal film. This granularity had been believed to result from a recrystallization of the evaporated film, and hence could be limited by use of higher melting point materials for replication, or inhibited by adding carbon or other impurities to the film. However, evaporated and sputtered films of amorphous metal alloys that do not crystallize also show a granularity that decreases with increasing alloy melting point. A simple thermodynamic analysis shows that the granularity results from a dewetting of the typically low surface energy sample by the high surface energy metal film, similar to the beading up of drops of spilled mercury. The metal granularity and the resulting resolution of the metal-coated surface is proportional to the mobility of the metal on the surface after evaporation, which is related to the difference in temperature between the melting point of the metal and the sample surface temperature.

First principles calculations of interactions of ZrCl4 precursors with the bare and hydroxylated ZrO2 surfaces

NASA Astrophysics Data System (ADS)

Iskandarova, I. M.; Knizhnik, A. A.; Bagatur'yants, A. A.; Potapkin, B. V.; Korkin, A. A.

2004-05-01

First-principles calculations have been performed to determine the structures and relative energies of different zirconium chloride groups chemisorbed on the tetragonal ZrO2(001) surface and to study the effects of the surface coverage with metal chloride groups and the degree of hydroxylation on the adsorption energies of metal precursors. It is shown that the molecular and dissociative adsorption energies of the ZrCl4 precursor on the bare t-ZrO2(001) surface are too small to hold ZrCl4 molecules on the surface during an atomic layer deposition (ALD) cycle at temperatures higher than 300°C. On the contrary, it has been found that molecular adsorption on the fully hydroxylated zirconia surface leads to the formation of a stable adsorbed complex. This strong adsorption of ZrCl4 molecules can lead to a decrease in the film growth rate of the ALD process at lower temperatures (<200°C). The energies of interaction between adsorbed ZrCl4 groups at a 50% surface coverage has been found to be relatively small, which explains the maximum film growth rate observed in the ZrCl4:H2O ALD process. Moreover, we found that the adsorbed ZrCl4 precursors after hydrolysis give rise to very stable hydroxyl groups, which can be responsible for film growth at high temperatures (up to 900°C).

Crystal orientation effects on helium ion depth distributions and adatom formation processes in plasma-facing tungsten

DOE PAGES

Hammond, Karl D.; Wirth, Brian D.

2014-10-09

Here, we present atomistic simulations that show the effect of surface orientation on helium depth distributions and surface feature formation as a result of low-energy helium plasma exposure. We find a pronounced effect of surface orientation on the initial depth of implanted helium ions, as well as a difference in reflection and helium retention across different surface orientations. Our results indicate that single helium interstitials are sufficient to induce the formation of adatom/substitutional helium pairs under certain highly corrugated tungsten surfaces, such as {1 1 1}-orientations, leading to the formation of a relatively concentrated layer of immobile helium immediately belowmore » the surface. The energies involved for helium-induced adatom formation on {1 1 1} and {2 1 1} surfaces are exoergic for even a single adatom very close to the surface, while {0 0 1} and {0 1 1} surfaces require two or even three helium atoms in a cluster before a substitutional helium cluster and adatom will form with reasonable probability. This phenomenon results in much higher initial helium retention during helium plasma exposure to {1 1 1} and {2 1 1} tungsten surfaces than is observed for {0 0 1} or {0 1 1} surfaces and is much higher than can be attributed to differences in the initial depth distributions alone. Lastly, the layer thus formed may serve as nucleation sites for further bubble formation and growth or as a source of material embrittlement or fatigue, which may have implications for the formation of tungsten “fuzz” in plasma-facing divertors for magnetic-confinement nuclear fusion reactors and/or the lifetime of such divertors.« less

Pollenkitt wetting mechanism enables species-specific tunable pollen adhesion.

PubMed

Lin, Haisheng; Gomez, Ismael; Meredith, J Carson

2013-03-05

Plant pollens are microscopic particles exhibiting a remarkable breadth of complex solid surface features. In addition, many pollen grains are coated with a viscous liquid, "pollenkitt", thought to play important roles in pollen dispersion and adhesion. However, there exist no quantitative studies of the effects of solid surface features or pollenkitt on adhesion of pollen grains, and it remains unclear what role these features play in pollen adhesion and transport. We report AFM adhesion measurements of five pollen species with a series of test surfaces in which each pollen has a unique solid surface morphology and pollenkitt volume. The results indicate that the combination of surface morphology (size and shape of echinate or reticulate features) with the pollenkitt volume provides pollens with a remarkably tunable adhesion to surfaces. With pollenkitt removed, pollen grains had relatively low adhesion strengths that were independent of surface chemistry and scalable with the tip radius of the pollen's ornamentation features, according to the Hamaker model. With the pollenkitt intact, adhesion was up to 3-6 times higher than the dry grains and exhibited strong substrate dependence. The adhesion enhancing effect of pollenkitt was driven by the formation of pollenkitt capillary bridges and was surprisingly species-dependent, with echinate insect-pollinated species (dandelion and sunflower) showing significantly stronger adhesion and higher substrate dependence than wind-pollinated species (ragweed, poplar, and olive). The combination of high pollenkitt volume and large convex, spiny surface features in echinate entomophilous varieties appears to enhance the spreading area of the liquid pollenkitt relative to varieties of pollen with less pollenkitt volume and less pronounced surface features. Measurements of pollenkitt surface energy indicate that the adhesive strength of capillary bridges is primarily dependent on nonpolar van der Waals interactions, with some contribution from the Lewis basic component of surface energy.

Stalking Higher Energy Conformers on the Potential Energy Surface of Charged Species.

PubMed

Brites, Vincent; Cimas, Alvaro; Spezia, Riccardo; Sieffert, Nicolas; Lisy, James M; Gaigeot, Marie-Pierre

2015-03-10

Combined theoretical DFT-MD and RRKM methodologies and experimental spectroscopic infrared predissociation (IRPD) strategies to map potential energy surfaces (PES) of complex ionic clusters are presented, providing lowest and high energy conformers, thresholds to isomerization, and cluster formation pathways. We believe this association not only represents a significant advance in the field of mapping minima and transition states on the PES but also directly measures dynamical pathways for the formation of structural conformers and isomers. Pathways are unraveled over picosecond (DFT-MD) and microsecond (RRKM) time scales while changing the amount of internal energy is experimentally achieved by changing the loss channel for the IRPD measurements, thus directly probing different kinetic and isomerization pathways. Demonstration is provided for Li(+)(H2O)3,4 ionic clusters. Nonstatistical formation of these ionic clusters by both direct and cascade processes, involving isomerization processes that can lead to trapping of high energy conformers along the paths due to evaporative cooling, has been unraveled.

Hybrid piezoelectric energy harvesting transducer system

NASA Technical Reports Server (NTRS)

Xu, Tian-Bing (Inventor); Jiang, Xiaoning (Inventor); Su, Ji (Inventor); Rehrig, Paul W. (Inventor); Hackenberger, Wesley S. (Inventor)

2008-01-01

A hybrid piezoelectric energy harvesting transducer system includes: (a) first and second symmetric, pre-curved piezoelectric elements mounted separately on a frame so that their concave major surfaces are positioned opposite to each other; and (b) a linear piezoelectric element mounted separately on the frame and positioned between the pre-curved piezoelectric elements. The pre-curved piezoelectric elements and the linear piezoelectric element are spaced from one another and communicate with energy harvesting circuitry having contact points on the frame. The hybrid piezoelectric energy harvesting transducer system has a higher electromechanical energy conversion efficiency than any known piezoelectric transducer.

Phosphine Functionalization GaAs(111)A Surfaces

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

Traub, M.; Biteen, J; Michalak, D

Phosphorus-functionalized GaAs surfaces have been prepared by exposure of Cl-terminated GaAs(111)A surfaces to triethylphosphine (PEt3) or trichlorophosphine (PCl3), or by the direct functionalization of the native-oxide terminated GaAs(111)A surface with PCl3. The presence of phosphorus on each functionalized surface was confirmed by X-ray photoelectron spectroscopy. High-resolution, soft X-ray photoelectron spectroscopy was used to evaluate the As and Ga 3d regions of such surfaces. On PEt3 treated surfaces, the Ga 3d spectra exhibited a bulk Ga peak as well as peaks that were shifted to 0.35, 0.92 and 1.86 eV higher binding energy. These peaks were assigned to residual Cl-terminated Gamore » surface sites, surficial Ga2O and surficial Ga2O3, respectively. For PCl3-treated surfaces, the Ga 3d spectra displayed peaks ascribable to bulk Ga(As), Ga2O, and Ga2O3, as well as a peak shifted 0.30 eV to higher binding energy relative to the bulk signal. A peak corresponding to Ga(OH)3, observed on the Cl-terminated surface, was absent from all of the phosphine-functionalized surfaces. After reaction of the Cl-terminated GaAs(111)A surface with PCl3 or PEt3, the As 3d spectral region was free of As oxides and As0. Although native oxide-terminated GaAs surfaces were free of As oxides after reaction with PCl3, such surfaces contained detectable amounts of As0. Photoluminescence measurements indicted that phosphine-functionalized surfaces prepared from Cl-terminated GaAs(111)A surfaces had better electrical properties than the native-oxide capped GaAs(111)A surface, while the native-oxide covered surface treated with PCl3 showed no enhancement in PL intensity.« less

Surfactant effects on alpha factors in full-scale wastewater aeration systems.

PubMed

Rosso, D; Larson, L E; Stenstrom, M K

2006-01-01

Aeration is an essential process in the majority of wastewater treatment processes, and accounts for the largest fraction of plant energy costs. Aeration systems can achieve wastewater oxygenation by shearing the surface (surface aerators) or releasing bubbles at the bottom of the tank (coarse- or fine-bubble aerators). Surfactants accumulate on gas-liquid interfaces and reduce mass transfer rates. This reduction in general is larger for fine-bubble aerators. This study was conducted to evaluate mass transfer effects on the characterization and specification of aeration systems in clean and process water conditions. Tests at different interfacial turbulence regimes were analysed, showing higher gas transfer depression for lower turbulence regimes. Higher turbulence regimes can offset contamination effects, at the expense of operating efficiency. This phenomenon is characteristic of surface aerators and coarse bubble diffusers and is here discussed. The results explain the variability of alpha factors measured at small scale, due to uncontrolled energy density. Results are also reported in dimensionless empirical correlations that describe mass transfer as a function of physiochemical and geometrical characteristics of the aeration process.

3.5 GHz longitudinal leaky surface acoustic wave resonator using a multilayered waveguide structure for high acoustic energy confinement

NASA Astrophysics Data System (ADS)

Kimura, Tetsuya; Kishimoto, Yutaka; Omura, Masashi; Hashimoto, Ken-ya

2018-07-01

In this paper, the use of a structure comprising a thin LiNbO3 plate and a multilayered acoustic mirror composed of SiO2 and Pt for high-performance longitudinal leaky surface acoustic wave (LLSAW) device is proposed. The mirror is expected to offer a much higher reflectivity than that composed of SiO2 and AlN, which the authors proposed previously. The field distribution of these structures is calculated by using a finite element method. It is shown that the acoustic wave energy of the proposed structure is well confined in the vicinity of the top surface, and that leakage to the substrate is reduced. A one-port resonator is fabricated on the structure and its performance characteristics are evaluated. Owing to a high phase velocity of 6,035 m/s, which is about 1.5 times higher than that of conventional SAWs, a large impedance ratio of 71 dB was achieved at 3.5 GHz in addition to a large fractional bandwidth of 9.5%.

Vegetation controls on the biophysical surface properties at global scale

NASA Astrophysics Data System (ADS)

Forzieri, Giovanni; Cescatti, Alessandro

2016-04-01

Leaf area index (LAI) plays an important role in determining resistances to heat, moisture and momentum exchanges between the land surface and atmosphere. Exploring how variations in LAI may induce changes in the surface energy balance is a key to understanding vegetation-climate interactions and for predicting biophysical climate impacts associated to changes in land cover. To this end, we analyzed remote sensing-observed dynamics in LAI, surface energy fluxes and climate drivers at global scale. We investigated the link between interannual variability of LAI and the components of the surface energy budget under diverse climate gradients. Results show that a 25% increase in annual LAI may induce up to 2% increase in available surface energy, as consequence of higher short wave absorption due to reduced albedos, up to 20% increase and 10% decrease in latent and sensible heat, respectively, leading to a decrease of the Bowen ratio in densely vegetated canopies. Opposite patterns are found for a reduction in LAI of similar magnitude. Such changes are strongly modulated by concurrent year-to-year variations and climatological means of air temperature, precipitation and snow cover as well as by land cover-specific physiological processes. Boreal and semi-arid regions appear to be mostly exposed to large changes in biophysical surface processes induced by interannual fluctuations in LAI. The combination of the emergent patters translates into variations in the long-wave outgoing radiation that reflect the surface warming/cooling associated to LAI changes. These findings provide a deeper understanding of the vegetation control on biophysical surface properties and define a set of observational-based diagnostics of LAI-dependent land surface-atmosphere interactions.

Nano-Enabled Technologies for Naval Aviation Applications

DTIC Science & Technology

2015-06-05

4. Reduced self- discharge DEW 1. Active materials (silicon based/anode only); 2. Active materials coated on CNTs surface; 3...polymer film capacitors have the potential to provide higher energy density, higher power density, reduce weight, improve duty cycles (fast discharge and...dependent excess of 200C) 4. Nano-particle dispersion 5. Understanding discharge rate 6. Design and control of the interface 1. Increased

Nanoscale Phase Stability Reversal During the Nucleation and Growth of Titanium Oxide Minerals

NASA Astrophysics Data System (ADS)

Hummmer, D. R.; Heaney, P. J.; Kubicki, J. D.; Kent, P. R.; Post, J. E.

2008-12-01

Fine-grained titanium oxide minerals are important in soils, where they affect a variety of geochemical processes. They are also industrially important as catalysts, pigments, food additives, and dielectrics. Recent research has indicated an apparent reversal of thermodynamic stability between TiO2 phases at the nanoscale thought to be caused by an increased contribution of surface energy to the total free energy. Time-resolved X-ray diffraction (XRD) experiments in which titanium oxides crystallize from aqueous TiCl4 solutions confirm that anatase, a metastable phase, is always the first phase to nucleate under our range of initial conditions. Rutile peaks are observed only minutes after the first appearance of anatase, after which anatase abundance slowly decreases while rutile continues to form. Whole pattern refinement of diffraction data reveals that lattice constants of both phases increase throughout the crystallization process. In addition, transmission electron microscope (TEM) observations and kinetic modeling indicate that anatase does not undergo a solid-state transformation to the rutile structure as once thought. Instead, anatase appears to re-dissolve and then feed the growth of already nucleated rutile nanocrystals. Density functional theory (DFT) calculations were employed to model 1, 2, and 3 nm particles of both mineral phases. The total surface energies calculated from these models did yield lower values for anatase than for rutile by 8-13 kJ/mol depending on particle size, indicating that surface free energy is sufficient to account for stability reversal. However, these whole-particle surface energies were much higher than the sum of energies of each particle's constituent crystallographic surfaces. We attribute the excess energy to defects associated with the edges and corners of nanoparticles, which are not present on a 2-D periodic surface. This previously unreported edge and corner energy may play a dominant role in the stability reversal of nanocrystalline titanium oxides, as well as other mineral systems susceptible to reversals in phase stability at the nanoscale.

Process-Structure-Property Relationships of Micron Thick Gadolinium Oxide Films Deposited by Reactive Electron Beam-Physical Vapor Deposition (EB-PVD)

DTIC Science & Technology

2014-12-01

surface roughness on film properties must be considered. Stability at the interface between the film and the substrate becomes critical with...etc.). Addition of atoms to the growing surface creates additional surface energy. Therefore, nuclei of a critical size 23 must be formed in order... critical nuclei size and a lower nucleation rate. Higher deposition rates result in a decreased critical nuclei size which leads to an increase in

The largest renewable, easily exploitable, and economically sustainable energy resource

NASA Astrophysics Data System (ADS)

Abbate, Giancarlo; Saraceno, Eugenio

2018-02-01

Sun, the ultimate energy resource of our planet, transfers energy to the Earth at an average power of 23,000 TW. Earth surface can be regarded as a huge panel transforming solar energy into a more convenient mechanical form, the wind. Since millennia wind is recognized as an exploitable form of energy and it is common knowledge that the higher you go, the stronger the winds flow. To go high is difficult; however Bill Gates cites high wind among possible energy miracles in the near future. Public awareness of this possible miracle is still missing, but today's technology is ready for it.

Three-Dimensional Porous Particles Composed of Curved, Two-Dimensional, Nano-Sized Layers for Li-Ion Batteries

NASA Technical Reports Server (NTRS)

Yushin, Gleb; Evanoff, Kara; Magasinski, Alexander

2012-01-01

Thin Si films coated on porous 3D particles composed of curved 2D graphene sheets have been synthesized utilizing techniques that allow for tunable properties. Since graphene exhibits specific surface area up to 100 times higher than carbon black or graphite, the deposition of the same mass of Si on graphene is much faster in comparison -- a factor which is important for practical applications. In addition, the distance between graphene layers is tunable and variation in the thickness of the deposited Si film is feasible. Both of these characteristics allow for optimization of the energy and power characteristics. Thicker films will allow higher capacity, but slower rate capabilities. Thinner films will allow more rapid charging, or higher power performance. In this innovation, uniform deposition of Si and C layers on high-surface area graphene produced granules with specific surface area (SSA) of 5 sq. m/g.

Vibrational spectroscopic and structural investigations on fullerene: A DFT approach

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

Christy, P. Anto; Premkumar, S.; Asath, R. Mohamed

2016-05-06

The molecular structure of fullerene (C{sub 60}) molecule was optimized by the DFT/B3LYP method with 6-31G and 6-31G(d,p) basis sets using Gaussian 09 program. The vibrational frequencies were calculated for the optimized molecular structure of the molecule. The calculated vibrational frequencies confirm that the molecular structure of the molecule was located at the minimum energy potential energy surface. The calculated vibrational frequencies were assigned on the basis of functional group analysis and also confirmed using the GaussView 05 software. The frontier molecular orbitals analysis was carried out. The FMOs related molecular properties were predicted. The higher ionization potential, higher electronmore » affinity, higher softness, lower band gap energy and lower hardness values were obtained, which confirm that the fullerene molecule has a higher molecular reactivity. The Mulliken atomic charge distribution of the molecule was also calculated. Hence, these results play an important role due to its potential applications as drug delivery devices.« less

High-Performance Supercapacitors from Niobium Nanowire Yarns.

PubMed

Mirvakili, Seyed M; Mirvakili, Mehr Negar; Englezos, Peter; Madden, John D W; Hunter, Ian W

2015-07-01

The large-ion-accessible surface area of carbon nanotubes (CNTs) and graphene sheets formed as yarns, forests, and films enables miniature high-performance supercapacitors with power densities exceeding those of electrolytics while achieving energy densities equaling those of batteries. Capacitance and energy density can be enhanced by depositing highly pseudocapacitive materials such as conductive polymers on them. Yarns formed from carbon nanotubes are proposed for use in wearable supercapacitors. In this work, we show that high power, energy density, and capacitance in yarn form are not unique to carbon materials, and we introduce niobium nanowires as an alternative. These yarns show higher capacitance and energy per volume and are stronger and 100 times more conductive than similarly spun carbon multiwalled nanotube (MWNT) and graphene yarns. The long niobium nanowires, formed by repeated extrusion and drawing, achieve device volumetric peak power and energy densities of 55 MW·m(-3) (55 W·cm(-3)) and 25 MJ·m(-3) (7 mWh·cm(-3)), 2 and 5 times higher than that for state-of-the-art CNT yarns, respectively. The capacitance per volume of Nb nanowire yarn is lower than the 158 MF·m(-3) (158 F·cm(-3)) reported for carbon-based materials such as reduced graphene oxide (RGO) and CNT wet-spun yarns, but the peak power and energy densities are 200 and 2 times higher, respectively. Achieving high power in long yarns is made possible by the high conductivity of the metal, and achievement of high energy density is possible thanks to the high internal surface area. No additional metal backing is needed, unlike for CNT yarns and supercapacitors in general, saving substantial space. As the yarn is infiltrated with pseudocapacitive materials such as poly(3,4-ethylenedioxythiophene) (PEDOT), the energy density is further increased to 10 MJ·m(-3) (2.8 mWh·cm(-3)). Similar to CNT yarns, niobium nanowire yarns are highly flexible and show potential for weaving into textiles and use in wearable devices.

Measurement of the spectra of low energy electrons resulting from Auger transitions induced by the annihilation of low energy positrons implanted at The Ag (100) surface

NASA Astrophysics Data System (ADS)

Shastry, Karthik; Joglekar, Prasad; Weiss, A. H.; Fazleev, N. G.

2013-04-01

A few percent of positrons bound to a solid surface annihilate with core electrons resulting in highly excited atoms containing core holes. These core holes may be filled in an auto-ionizing process in which a less tightly bound electron drops into the hole and the energy difference transferred to an outgoing "Auger electron." Because the core holes are created by annihilation and not impact it is possible to use very low energy positron beams to obtain annihilation induced Auger signals. The Auger signals so obtained have little or none of the large impact induced secondary electron background that interferes with measurements of the low energy Auger spectra obtained using the much higher incident energies necessary when using electron or photon beams. Here we present the results of measurements of the energy spectrum of low energy electrons emitted as a result of Positron Annihilation Induce Auger Electron Emission [1] from a clean Ag (100) surface. The measurements were performed using the University of Texas Arlington Time of Flight Positron Annihilation induced Auger Electron Spectrometer (T-O-F-PAES) System [2]. A strong double peak was observed at ˜35eV corresponding to the N2VV and N3VV Auger transitions in agreement with previous PAES studies [3].

Construction of high-energy-density supercapacitors from pine-cone-derived high-surface-area carbons.

PubMed

Karthikeyan, Kaliyappan; Amaresh, Samuthirapandiyan; Lee, Sol Nip; Sun, Xueliang; Aravindan, Vanchiappan; Lee, Young-Gi; Lee, Yun Sung

2014-05-01

Very high surface area activated carbons (AC) are synthesized from pine cone petals by a chemical activation process and subsequently evaluated as an electrode material for supercapacitor applications in a nonaqueous medium. The maximum specific surface area of ∼3950 m(2)  g(-1) is noted for the material treated with a 1:5 ratio of KOH to pine cone petals (PCC5), which is much higher than that reported for carbonaceous materials derived from various other biomass precursors. A symmetric supercapacitor is fabricated with PCC5 electrodes, and the results showed enhanced supercapacitive behavior with the highest energy density of ∼61 Wh kg(-1). Furthermore, outstanding cycling ability is evidenced for such a configuration, and ∼90 % of the initial specific capacitance after 20,000 cycles under harsh conditions was observed. This result revealed that the pine-cone-derived high-surface-area AC can be used effectively as a promising electrode material to construct high-energy-density supercapacitors. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A strategy for analysis of (molecular) equilibrium simulations: Configuration space density estimation, clustering, and visualization

NASA Astrophysics Data System (ADS)

Hamprecht, Fred A.; Peter, Christine; Daura, Xavier; Thiel, Walter; van Gunsteren, Wilfred F.

2001-02-01

We propose an approach for summarizing the output of long simulations of complex systems, affording a rapid overview and interpretation. First, multidimensional scaling techniques are used in conjunction with dimension reduction methods to obtain a low-dimensional representation of the configuration space explored by the system. A nonparametric estimate of the density of states in this subspace is then obtained using kernel methods. The free energy surface is calculated from that density, and the configurations produced in the simulation are then clustered according to the topography of that surface, such that all configurations belonging to one local free energy minimum form one class. This topographical cluster analysis is performed using basin spanning trees which we introduce as subgraphs of Delaunay triangulations. Free energy surfaces obtained in dimensions lower than four can be visualized directly using iso-contours and -surfaces. Basin spanning trees also afford a glimpse of higher-dimensional topographies. The procedure is illustrated using molecular dynamics simulations on the reversible folding of peptide analoga. Finally, we emphasize the intimate relation of density estimation techniques to modern enhanced sampling algorithms.

Properties of model atomic free-standing thin films.

PubMed

Shi, Zane; Debenedetti, Pablo G; Stillinger, Frank H

2011-03-21

We present a computational study of the thermodynamic, dynamic, and structural properties of free-standing thin films, investigated via molecular dynamics simulation of a glass-forming binary Lennard-Jones mixture. An energy landscape analysis is also performed to study glassy states. At equilibrium, species segregation occurs, with the smaller minority component preferentially excluded from the surface. The film's interior density and interface width depend solely on temperature and not the initialization density. The atoms at the surface of the film have a higher lateral diffusivity when compared to the interior. The average difference between the equilibrium and inherent structure energies assigned to individual particles, as a function of the distance from the center of the film, increases near the surface. A minimum of this difference occurs in the region just under the liquid-vapor interface. This suggests that the surface atoms are able to sample the underlying energy landscape more effectively than those in the interior, and we suggest a possible relationship of this observation to the recently reported formation of stable glasses by vapor phase deposition.

Surface modification and deuterium retention in reduced-activation steels exposed to low-energy, high-flux pure and helium-seeded deuterium plasmas

NASA Astrophysics Data System (ADS)

Alimov, V. Kh; Ogorodnikova, O. V.; Hatano, Y.; Gasparyan, YuM.; Efimov, V. S.; Mayer, M.; Zhou, Z.; Oyaizu, M.; Isobe, K.; Nakamura, H.; Hayashi, T.

2018-04-01

Surface topography of and deuterium (D) retention in reduced activation ferritic-martensitic Eurofer'97 and ferritic oxide dispersion strengthening ODS-16Cr steels have been studied after exposure at 600 K to low-energy (70 and 200 eV), high-flux (∼1022 D/m2s) pure D and D-10%He plasmas with D fluence of 2 × 1025 D/m2. The methods used were scanning electron microscopy, energy-scanning D(3He,p)4He nuclear reaction, and thermal desorption spectroscopy. As a result of the plasma exposures, nano-sized structures are formed on the steel surfaces. After exposure to pure D plasmas, a significant fraction of D is accumulated in the bulk, at depths larger than 8 μm. After exposures to D-He plasmas, D is retained mainly in the near-surface layers. In spite of the fact that the He fluence was lower than the D fluence, the He retention in the steels is one order of magnitude higher than the D retention.

Radiation Stability of Triple Coatings Based on Transition-Metal Nitrides Under Irradiation By Alpha Particles and Argon Ions

NASA Astrophysics Data System (ADS)

Potekaev, A. I.; Kislitsyn, S. B.; Uglov, V. V.; Klopotov, A. A.; Gorlachev, I. D.; Klopotov, V. D.; Grinkevich, L. S.

2016-05-01

The data on the influence of irradiation of (Ti, Cr)N1-x coatings by helium and argon ions on their surface structure are presented. The (Ti, Cr)N1-x coatings 50-300 nm in thickness were formed on carbon steel substrates by vacuum-arc deposition. Irradiation of the coated specimens was performed in a DC-60 heavy-ion accelerator by low-energy 4He+1, 4He+2 and 40Ar5+ ions and high-energy 40Ar5+ ions up to the fluence 1.0·1017 ion/cm2 at the irradiation temperature not higher than 150°C. It is shown that irradiation of the (Ti, Cr)N1-x coating surface by 4He+1, 4He+2 and 40Ar5+ ions with the energy 20 keV/charge does not give rise to any noticeable structural changes nor any surface blistering, while its irradiation by 40Ar5+ ions with the energy 1.50 MeV/amu causes blistering.

Evaluation of temperature and relative humidity on two types of zero energy cool chamber (ZECC) in South Sulawesi, Indonesia

NASA Astrophysics Data System (ADS)

Dirpan, Andi; Tahir Sapsal, Muhammad; Kadir Muhammad, Abdul; Tahir, Mulyati M.; Rahimuddin

2017-12-01

Zero Energy Cool Chamber (ZECC) is a cooling chamber for storing fruits and vegetables from the viewpoints of low cost and energy savings. The aim of the present study is to evaluate temperature and relative humidity (RH) on two types of zero energy cool chamber (ZECC) in South Sulawesi, Indonesia. The first category was placed underground while the second category was on the surface. Then, the performance of the ZECC was measured by calculating temperature and relative humidity. The results show that the ZECC was constructed on the surface produce lower temperature and higher RH compare to ZECC which placed underground. In average, the temperature in the outside (28.0°C) is greater than in inside (26.2°C) of the ZECC. On the other hand, the relative humidity in the outside (72.9%) is less than in inside (87.2%) of the ZECC. It was concluded that the ZECC where was constructed on the surface is more suitable than ZECC in the underground for decreasing temperature and increasing relative humidity.

Simulation of transformations of thin metal films heated by nanosecond laser pulses

NASA Astrophysics Data System (ADS)

Balandin, V. Yu.; Niedrig, R.; Bostanjoglo, O.

1995-01-01

The ablation of free-standing thin aluminum films by a nanosecond laser pulse was investigated by time-resolved transmission electron microscopy and numerical simulation. It was established that thin film geometry is particularly suited to furnish information on the mechanism of evaporation and the surface tension of the melt. In the case of aluminum the surface tension sigma as function of temperature can be approximated by two linear sections with a coefficient -0.3 x 10(exp -3) N/K m from the melting point 933 K up to 3000 K and -0.02 x 10(exp -3) N/K m above 3000 K, respectively, with sigma(993 K) = 0.9 N/m and sigma(8500 K) = 0. At lower pulse energies the films disintegrated predominantly by thermocapillary flow. Higher pulse energies produced volume evaporation, and a nonmonotonous flow, explained by recoil from evaporating atoms and thermocapillarity. The familiar equations of energy and motion, which presuppose separate and coherent vapor and liquid phases, were not adequate to describe the ablation of the hottest zone. Surface evaporation seemed to be marginal at all laser pulse energies used.

Enhancing the Simplified Surface Energy Balance (SSEB) Approach for Estimating Landscape ET: Validation with the METRIC model

USGS Publications Warehouse

Senay, Gabriel B.; Budde, Michael E.; Verdin, James P.

2011-01-01

Evapotranspiration (ET) can be derived from satellite data using surface energy balance principles. METRIC (Mapping EvapoTranspiration at high Resolution with Internalized Calibration) is one of the most widely used models available in the literature to estimate ET from satellite imagery. The Simplified Surface Energy Balance (SSEB) model is much easier and less expensive to implement. The main purpose of this research was to present an enhanced version of the Simplified Surface Energy Balance (SSEB) model and to evaluate its performance using the established METRIC model. In this study, SSEB and METRIC ET fractions were compared using 7 Landsat images acquired for south central Idaho during the 2003 growing season. The enhanced SSEB model compared well with the METRIC model output exhibiting an r2 improvement from 0.83 to 0.90 in less complex topography (elevation less than 2000 m) and with an improvement of r2 from 0.27 to 0.38 in more complex (mountain) areas with elevation greater than 2000 m. Independent evaluation showed that both models exhibited higher variation in complex topographic regions, although more with SSEB than with METRIC. The higher ET fraction variation in the complex mountainous regions highlighted the difficulty of capturing the radiation and heat transfer physics on steep slopes having variable aspect with the simple index model, and the need to conduct more research. However, the temporal consistency of the results suggests that the SSEB model can be used on a wide range of elevation (more successfully up 2000 m) to detect anomalies in space and time for water resources management and monitoring such as for drought early warning systems in data scarce regions. SSEB has a potential for operational agro-hydrologic applications to estimate ET with inputs of surface temperature, NDVI, DEM and reference ET.

Enhancing the Simplified Surface Energy Balance (SSEB) approach for estimating landscape ET: Validation with the METRIC model

USGS Publications Warehouse

Senay, G.B.; Budde, M.E.; Verdin, J.P.

2011-01-01

Evapotranspiration (ET) can be derived from satellite data using surface energy balance principles. METRIC (Mapping EvapoTranspiration at high Resolution with Internalized Calibration) is one of the most widely used models available in the literature to estimate ET from satellite imagery. The Simplified Surface Energy Balance (SSEB) model is much easier and less expensive to implement. The main purpose of this research was to present an enhanced version of the Simplified Surface Energy Balance (SSEB) model and to evaluate its performance using the established METRIC model. In this study, SSEB and METRIC ET fractions were compared using 7 Landsat images acquired for south central Idaho during the 2003 growing season. The enhanced SSEB model compared well with the METRIC model output exhibiting an r2 improvement from 0.83 to 0.90 in less complex topography (elevation less than 2000m) and with an improvement of r2 from 0.27 to 0.38 in more complex (mountain) areas with elevation greater than 2000m. Independent evaluation showed that both models exhibited higher variation in complex topographic regions, although more with SSEB than with METRIC. The higher ET fraction variation in the complex mountainous regions highlighted the difficulty of capturing the radiation and heat transfer physics on steep slopes having variable aspect with the simple index model, and the need to conduct more research. However, the temporal consistency of the results suggests that the SSEB model can be used on a wide range of elevation (more successfully up 2000m) to detect anomalies in space and time for water resources management and monitoring such as for drought early warning systems in data scarce regions. SSEB has a potential for operational agro-hydrologic applications to estimate ET with inputs of surface temperature, NDVI, DEM and reference ET. ?? 2010.

Measuring surface energy and evapotranspiration across Caribbean mangrove forests

NASA Astrophysics Data System (ADS)

Lagomasino, D.; Fatoyinbo, T. E.; Price, R.

2014-12-01

Coastal mangroves lose large amounts of water through evapotranspiration (ET) that can be equivalent to the amount of annual rainfall in certain years. Satellite remote sensing has been used to estimate surface energy and ET variability in many forested ecosystems, yet has been widely overlooked in mangrove forests. Using a combination of long-term datasets (30-year) acquired from the NASA Landsat 5 and 7 satellite databases, the present study investigated ET and surface energy balance variability between two mangrove forest sites in the Caribbean: 1) Everglades National Park (ENP; Florida, USA) and 2) Sian Ka'an Biosphere Reserve (SKBR; Quintana Roo, Mexico). A satellite-derived surface energy balance model was used to estimate ET in tall and scrub mangroves environments at ENP and SKBR. Results identified significant differences in soil heat flux measurements and ET between the tall and scrub mangrove environments. Scrub mangroves exhibited the highest soil heat flux coincident with the lowest biophysical indices (i.e., Fractional Vegetation Cover, Normalized Difference Vegetation Index, and Soil-Adjusted Vegetation Index) and ET rates. Mangrove damage and mortality was observed on the satellite images following strong tropical storms and associated with anthropogenic modifications and resulted in low values in spectral vegetation indices, higher soil heat flux, and higher ET. Recovery of the spectral characteristics, soil heat flux and ET was within 1-2 years following hurricane disturbance while, degradation caused by human disturbance persisted for many years. Remotely sensed ET of mangrove forests can provide estimates over a few decades and provide us with some understanding of how these environments respond to disturbances to the landscape in periods where no ground data exists or in locations that are difficult to access. Moreover, relationships between energy and water balance components developed for the coastal mangroves of Florida and Mexico could be extrapolated to other mangroves systems in the Caribbean to measure changes caused by natural events and human modifications.

Surface Modification of Micro-Alloyed High-Strength Low-Alloy Steel by Controlled TIG Arcing Process

NASA Astrophysics Data System (ADS)

Ghosh, P. K.; Kumar, Ravindra

2015-02-01

Surface modification of micro-alloyed HSLA steel plate has been carried out by autogenous conventional and pulse current tungsten inert gas arcing (TIGA) processes at different welding parameters while the energy input was kept constant. At a given energy input the influence of pulse parameters on the characteristics of surface modification has been studied in case of employing single and multi-run procedure. The role of pulse parameters has been studied by considering their summarized influence defined by a factor Φ. The variation in Φ and pulse frequency has been found to significantly affect the thermal behavior of fusion and accordingly the width and penetration of the modified region along with its microstructure, hardness and wear characteristics. It is found that pulsed TIGA is relatively more advantageous over the conventional TIGA process, as it leads to higher hardness, improved wear resistance, and a better control over surface characteristics.

Electromagnetic resonances of plasma column between two metallic plates

NASA Astrophysics Data System (ADS)

Dvinin, Sergey; Dovzhenko, Vitaly; Sinkevich, Oleg

2015-09-01

It is known that there are two types of electrodynamic resonances of bounded supercritical plasma, placed between the two metal planes are possible. The first type is associated with the excitation of surface waves propagating along the lateral surface. The second one is caused by standing surface waves in the sheath at plasma-metal boundary. This work is concerned with theoretical study of the resonance properties of plasma slab in cases where both effects can be observed together. Resonance densities and frequencies are calculated. Solution of Maxwell's equations is demonstrated that directions of energy flows in first and second cases are opposite. Energy transfer to lateral surface waves is prevailing, if the field frequency is higher than the frequency, corresponding to the geometric plasma-sheath resonance. Amplitude of waves at plasma metal boundary becomes greater in opposite case. Discharge properties in both cases are calculated including joint excitation.

Cell separator for use in bipolar-stack energy storage devices

DOEpatents

Mayer, Steven T.; Feikert, John H.; Kachmitter, James L.; Pekala, Richard W.

1995-01-01

An improved multi-cell electrochemical energy storage device, such as a battery, fuel cell, or double layer capacitor using a cell separator which allows cells to be stacked and interconnected with low electrical resistance and high reliability while maximizing packaging efficiency. By adding repeating cells, higher voltages can be obtained. The cell separator is formed by applying an organic adhesive on opposing surfaces of adjacent carbon electrodes or surfaces of aerogel electrodes of a pair of adjacent cells prior to or after pyrolysis thereof to form carbon aerogel electrodes. The cell separator is electronically conductive, but ionically isolating, preventing an electrolytic conduction path between adjacent cells in the stack.

Novel bamboo structured TiO2 nanotubes for energy storage/production applications

NASA Astrophysics Data System (ADS)

Samuel, J. J.; Beh, K. P.; Cheong, Y. L.; Yusuf, W. A. A.; Yam, F. K.

2018-04-01

Nanostructured TiO2 received much attention owing to its high surface-to-volume ratio, which can be advantageous in energy storage and production applications. However, the increase in energy consumption at present and possibly the foreseeable future has demanded energy storage and production devices of even higher performance. A direct approach would be manipulating the physical aspects of TiO2 nanostructures, particularly, nanotubes. In this work, dual voltage anodization system has been implemented to fabricate bamboo shaped TiO2 nanotubes, which offers even greater surface area. This unique nanostructure would be used in Dye Sensitized Solar Cell (DSSC) fabrication and its performance will be evaluated and compared along other forms of TiO2 nanotubes. The results showed that bamboo shaped nanotubes indeed are superior morphologically, with an increase of efficiency of 107% at 1.130% efficiency when compared to smooth walled nanotubes at 0.546% efficiency.

Surface cracking and melting of different tungsten grades under transient heat and particle loads in a magnetized coaxial plasma gun

NASA Astrophysics Data System (ADS)

Kikuchi, Y.; Sakuma, I.; Iwamoto, D.; Kitagawa, Y.; Fukumoto, N.; Nagata, M.; Ueda, Y.

2013-07-01

Surface damage of pure tungsten (W), W alloys with 2 wt.% tantalum (W-Ta) and vacuum plasma spray (VPS) W coating on a reduced activation material of ferritic steel (F82H) due to repetitive ELM-like pulsed (˜0.3 ms) deuterium plasma irradiation has been investigated by using a magnetized coaxial plasma gun. Surface cracks appeared on a pure W sample exposed to 10 plasma pulses of ˜0.3 MJ m-2, while a W-Ta sample did not show surface cracks with similar pulsed plasma irradiation. The energy density threshold for surface cracking was significantly increased by the existence of the alloying element of tantalum. No surface morphology change of a VPS W coated F82H sample was observed under 10 plasma pulses of ˜0.3 MJ m-2, although surface melting and cracks in the resolidification layer occurred at higher energy density of ˜0.9 MJ m-2. There was no indication of exfoliation of the W coating from the substrate of F82H after the pulsed plasma exposures.

Design and building of new spin polarized Positron Annihilation Induced Auger Electron Spectrometer

NASA Astrophysics Data System (ADS)

Lim, Zheng Hui; Mishler, Michael; Joglekar, Prasad; Shastry, Karthik; Koymen, Ali; Sharma, Suresh; Weiss, Alexander

2014-03-01

We propose to develop a next generation high flux variable energy spin-polarized position beam facility for materials studies. This new system will have a higher efficiency than our current system, and it will also be the first in the world to combine spin polarization with a time of flight Positron Annihilation induced Auger Electron Spectroscopy (PAES). The spin polarized positrons are electromagnetically guided towards the sample with an axial magnetic field and perpendicular electric fields. These incident positrons get annihilated at the surface of the sample creating two gamma rays and auger electrons via Auger transitions. These signals are useful in characterizing material surface, surface magnetization, and energy sharing in valence band. This new spectrometer, which is currently under construction, will be a next generation positron system. NSF.

Influence of an oxygen-inhibited layer on enamel bonding of dental adhesive systems: surface free-energy perspectives.

PubMed

Ueta, Hirofumi; Tsujimoto, Akimasa; Barkmeier, Wayne W; Oouchi, Hajime; Sai, Keiichi; Takamizawa, Toshiki; Latta, Mark A; Miyazaki, Masashi

2016-02-01

The influence of an oxygen-inhibited layer (OIL) on the shear bond strength (SBS) to enamel and surface free-energy (SFE) of adhesive systems was investigated. The adhesive systems tested were Scotchbond Multipurpose (SM), Clearfil SE Bond (CS), and Scotchbond Universal (SU). Resin composite was bonded to bovine enamel surfaces to determine the SBS, with and without an OIL, of adhesives. The SFE of cured adhesives with and without an OIL were determined by measuring the contact angles of three test liquids. There were no significant differences in the mean SBS of SM and CS specimens with or without an OIL; however, the mean SBS of SU specimens with an OIL was significantly higher than that of SU specimens without an OIL. For all three systems, the mean total SFE (γS), polarity force (γSp), and hydrogen bonding force (γSh) values of cured adhesives with an OIL were significantly higher than those of cured adhesives without an OIL. The results of this study indicate that the presence of an OIL promotes higher SBS of a single-step self-etch adhesive system, but not of a three-step or a two-step self-etch primer system. The SFE values of cured adhesives with an OIL were significantly higher than those without an OIL. The SFE characteristics of the OIL of adhesives differed depending on the type of adhesive. © 2015 Eur J Oral Sci.

Structure and stability of pyrophyllite edge surfaces: Effect of temperature and water chemical potential

NASA Astrophysics Data System (ADS)

Kwon, Kideok D.; Newton, Aric G.

2016-10-01

The surfaces of clay minerals, which are abundant in atmospheric mineral dust, serve as an important medium to catalyze ice nucleation. The lateral edge surface of 2:1 clay minerals is postulated to be a potential site for ice nucleation. However, experimental investigations of the edge surface structure itself have been limited compared to the basal planes of clay minerals. Density functional theory (DFT) computational studies have provided insights into the pyrophyllite edge surface. Pyrophyllite is an ideal surrogate mineral for the edge surfaces of 2:1 clay minerals as it possesses no or little structural charge. Of the two most-common hydrated edge surfaces, the AC edge, (1 1 0) surface in the monoclinic polytype notation, is predicted to be more stable than the B edge, (0 1 0) surface. These stabilities, however, were determined based on the total energies calculated at 0 K and did not consider environmental effects such as temperature and humidity. In this study, atomistic thermodynamics based on periodic DFT electronic calculations was applied to examine the effects of environmental variables on the structure and thermodynamic stability of the common edge surfaces in equilibrium with bulk pyrophyllite and water vapor. We demonstrate that the temperature-dependent vibrational energy of sorbed water molecules at the edge surface is a significant component of the surface free energy and cannot be neglected when determining the surface stability of pyrophyllite. The surface free energies were calculated as a function of temperature from 240 to 600 K and water chemical potential corresponding to conditions from ultrahigh vacuum to the saturation vapor pressure of water. We show that at lower water chemical potentials (dry conditions), the AC and B edge surfaces possessed similar stabilities; at higher chemical potentials (humid conditions) the AC edge surface was more stable than the B edge surface. At high temperatures, both surfaces showed similar stabilities regardless of the water chemical potential. The equilibrium morphology of pyrophyllite crystals is also expected to be dependent on these two environmental variables. Surface defects may impact the surface reactivity. We discuss the thermodynamic stability of a possible Si cation vacancy defect which provides additional hydroxyl group on the surface.

Jumping-Droplet-Enhanced Condensation on Scalable Superhydrophobic Nanostructured Surfaces

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

Miljkovic, N; Enright, R; Nam, Y

When droplets coalesce on a superhydrophobic nanostructured surface, the resulting droplet can jump from the surface due to the release of excess surface energy. If designed properly, these superhydrophobic nanostructured surfaces can not only allow for easy droplet removal at micrometric length scales during condensation but also promise to enhance heat transfer performance. However, the rationale for the design of an ideal nanostructured surface as well as heat transfer experiments demonstrating the advantage of this jumping behavior are lacking. Here, we show that silanized copper oxide surfaces created via a simple fabrication method can achieve highly efficient jumping-droplet condensation heatmore » transfer. We experimentally demonstrated a 25% higher overall heat flux and 30% higher condensation heat transfer coefficient compared to state-of-the-art hydrophobic condensing surfaces at low supersaturations (<1.12). This work not only shows significant condensation heat transfer enhancement but also promises a low cost and scalable approach to increase efficiency for applications such as atmospheric water harvesting and dehumidification. Furthermore, the results offer insights and an avenue to achieve high flux superhydrophobic condensation.« less

Innovative approach for benzene degradation using hybrid surface/packed-bed discharge plasmas.

PubMed

Jiang, Nan; Lu, Na; Shang, Kefeng; Li, Jie; Wu, Yan

2013-09-03

An innovative plasma reactor, which generates hybrid surface/packed-bed discharge (HSPBD) plasmas, was employed for the degradation of benzene. The HSPBD reactor was found to display remarkably better benzene degradation, mineralization, and energy performance than surface or packed-bed discharge reactors alone. The degradation efficiency, CO2 selectivity, and energy yield in the HSPBD reactor were 21%, 11%, and 3.9 g kWh-1 higher, respectively, than in a surface discharge reactor and 30%, 21%, and 5.5 g kWh-1 higher, respectively, than in a packed-bed discharge reactor operated at 280 J L-1. Particularly, the benzene degradation in the HSPBD reactor exhibited an unambiguous synergistic enhancement rather than a simple additive effect using the surface discharge and packed-bed discharge reactors. Moreover, in the HSPBD reactor, the formation of byproducts, such as NO2, was suppressed, while O3 was promoted. The use of N2 as the carrier gas was found to be effective for benzene degradation because of the fast reaction rate of N2(A3∑u+) with benzene, and oxygen species derived from the dissociation of O2 were found to be significant in the mineralization process. Thus, the addition of O2 to N2 allows for efficient degradation of benzene, and the optimized amount of O2 was determined to be 3%.

Simultaneously Tailoring Surface Energies and Thermal Stabilities of Cellulose Nanocrystals Using Ion Exchange: Effects on Polymer Composite Properties for Transportation, Infrastructure, and Renewable Energy Applications.

PubMed

Fox, Douglas M; Rodriguez, Rebeca S; Devilbiss, Mackenzie N; Woodcock, Jeremiah; Davis, Chelsea S; Sinko, Robert; Keten, Sinan; Gilman, Jeffrey W

2016-10-12

Cellulose nanocrystals (CNCs) have great potential as sustainable reinforcing materials for polymers, but there are a number of obstacles to commercialization that must first be overcome. High levels of water absorption, low thermal stabilities, poor miscibility with nonpolar polymers, and irreversible aggregation of the dried CNCs are among the greatest challenges to producing cellulose nanocrystal-polymer nanocomposites. A simple, scalable technique to modify sulfated cellulose nanocrystals (Na-CNCs) has been developed to address all of these issues. By using an ion exchange process to replace Na + with imidazolium or phosphonium cations, the surface energy is altered, the thermal stability is increased, and the miscibility of dried CNCs with a nonpolar polymer (epoxy and polystyrene) is enhanced. Characterization of the resulting ion exchanged CNCs (IE-CNCs) using potentiometry, inverse gas chromatography, dynamic vapor sorption, and laser scanning confocal microscopy reveals that the IE-CNCs have lower surface energies, adsorb less water, and have thermal stabilities of up to 100 °C higher than those of prepared protonated cellulose nanocrystals (H-CNCs) and 40 °C higher than that of neutralized Na-CNC. Methyl(triphenyl)phosphonium exchanged cellulose nanocrystals (MePh 3 P-CNC) adsorbed 30% less water than Na-CNC, retained less water during desorption, and were used to prepare well-dispersed epoxy composites without the aid of a solvent and well-dispersed polystyrene nanocomposites using a melt blending technique at 195 °C. Predictions of dispersion quality and glass transition temperatures from molecular modeling experiments match experimental observations. These fiber-reinforced polymers can be used as lightweight composites in transportation, infrastructure, and renewable energy applications.

SU-E-T-577: Obliquity Factor and Surface Dose in Proton Beam Therapy

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

Das, I; Andersen, A; Coutinho, L

2015-06-15

Purpose: The advantage of lower skin dose in proton beam may be diminished creating radiation related sequalae usually seen with photon and electron beams. This study evaluates the surface dose as a complex function of beam parameters but more importantly the effect of beam angle. Methods: Surface dose in proton beam depends on the beam energy, source to surface distance, the air gap between snout and surface, field size, material thickness in front of surface, atomic number of the medium, beam angle and type of nozzle (ie double scattering, (DS), uniform scanning (US) or pencil beam scanning (PBS). Obliquity factormore » (OF) is defined as ratio of surface dose in 0° to beam angle Θ. Measurements were made in water phantom at various beam angles using very small microdiamond that has shown favorable beam characteristics for high, medium and low proton energy. Depth dose measurements were performed in the central axis of the beam in each respective gantry angle. Results: It is observed that surface dose is energy dependent but more predominantly on the SOBP. It is found that as SSD increases, surface dose decreases. In general, SSD, and air gap has limited impact in clinical proton range. High energy has higher surface dose and so the beam angle. The OF rises with beam angle. Compared to OF of 1.0 at 0° beam angle, the value is 1.5, 1.6, 1,7 for small, medium and large range respectively for 60 degree angle. Conclusion: It is advised that just like range and SOBP, surface dose should be clearly understood and a method to reduce the surface dose should be employed. Obliquity factor is a critical parameter that should be accounted in proton beam therapy and a perpendicular beam should be used to reduce surface dose.« less

Reaction and relaxation at surface hotspots: using molecular dynamics and the energy-grained master equation to describe diamond etching.

PubMed

Glowacki, David R; Rodgers, W J; Shannon, Robin; Robertson, Struan H; Harvey, Jeremy N

2017-04-28

The extent to which vibrational energy transfer dynamics can impact reaction outcomes beyond the gas phase remains an active research question. Molecular dynamics (MD) simulations are the method of choice for investigating such questions; however, they can be extremely expensive, and therefore it is worth developing cheaper models that are capable of furnishing reasonable results. This paper has two primary aims. First, we investigate the competition between energy relaxation and reaction at 'hotspots' that form on the surface of diamond during the chemical vapour deposition process. To explore this, we developed an efficient reactive potential energy surface by fitting an empirical valence bond model to higher-level ab initio electronic structure theory. We then ran 160 000 NVE trajectories on a large slab of diamond, and the results are in reasonable agreement with experiment: they suggest that energy dissipation from surface hotspots is complete within a few hundred femtoseconds, but that a small fraction of CH 3 does in fact undergo dissociation prior to the onset of thermal equilibrium. Second, we developed and tested a general procedure to formulate and solve the energy-grained master equation (EGME) for surface chemistry problems. The procedure we outline splits the diamond slab into system and bath components, and then evaluates microcanonical transition-state theory rate coefficients in the configuration space of the system atoms. Energy transfer from the system to the bath is estimated using linear response theory from a single long MD trajectory, and used to parametrize an energy transfer function which can be input into the EGME. Despite the number of approximations involved, the surface EGME results are in reasonable agreement with the NVE MD simulations, but considerably cheaper. The results are encouraging, because they offer a computationally tractable strategy for investigating non-equilibrium reaction dynamics at surfaces for a broader range of systems.This article is part of the themed issue 'Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces'. © 2017 The Authors.

Reaction and relaxation at surface hotspots: using molecular dynamics and the energy-grained master equation to describe diamond etching

PubMed Central

Rodgers, W. J.; Shannon, Robin; Robertson, Struan H.; Harvey, Jeremy N.

2017-01-01

The extent to which vibrational energy transfer dynamics can impact reaction outcomes beyond the gas phase remains an active research question. Molecular dynamics (MD) simulations are the method of choice for investigating such questions; however, they can be extremely expensive, and therefore it is worth developing cheaper models that are capable of furnishing reasonable results. This paper has two primary aims. First, we investigate the competition between energy relaxation and reaction at ‘hotspots’ that form on the surface of diamond during the chemical vapour deposition process. To explore this, we developed an efficient reactive potential energy surface by fitting an empirical valence bond model to higher-level ab initio electronic structure theory. We then ran 160 000 NVE trajectories on a large slab of diamond, and the results are in reasonable agreement with experiment: they suggest that energy dissipation from surface hotspots is complete within a few hundred femtoseconds, but that a small fraction of CH3 does in fact undergo dissociation prior to the onset of thermal equilibrium. Second, we developed and tested a general procedure to formulate and solve the energy-grained master equation (EGME) for surface chemistry problems. The procedure we outline splits the diamond slab into system and bath components, and then evaluates microcanonical transition-state theory rate coefficients in the configuration space of the system atoms. Energy transfer from the system to the bath is estimated using linear response theory from a single long MD trajectory, and used to parametrize an energy transfer function which can be input into the EGME. Despite the number of approximations involved, the surface EGME results are in reasonable agreement with the NVE MD simulations, but considerably cheaper. The results are encouraging, because they offer a computationally tractable strategy for investigating non-equilibrium reaction dynamics at surfaces for a broader range of systems. This article is part of the themed issue ‘Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces’. PMID:28320908

Lanthanides as Catalysts: Guided Ion Beam and Theoretical Studies of Sm+ + COS.

PubMed

Armentrout, P B; Cox, Richard M; Sweeny, Brendan C; Ard, Shaun G; Shuman, Nicholas S; Viggiano, Albert A

2018-01-25

Reactions of samarium cations with carbonyl sulfide are examined using a guided ion beam tandem mass spectrometer and a variable temperature selected ion flow tube apparatus. Formation of SmS + + CO is observed in both instruments with a kinetic energy and temperature dependence demonstrating a barrierless reaction occurring with an efficiency of 26 ± 9%. Formation of SmO + + CS is also observed at high kinetic energies and exhibits a threshold determined as 2.81 ± 0.32 eV, substantially higher than expected from known thermochemistry. The potential energy surfaces for these reactions along sextet and octet spin surfaces are also examined theoretically at the MP2 and CCSD(T) levels. The observed barrier for oxidation is shown to likely correspond to the energy of the crossing between surfaces corresponding to the ground state electronic configuration of Sm + ( 8 F,4f 6 6s 1 ) and an excited surface having two electrons in the valence space (excluding 4f), which are needed to form the strong SmO + bond. In contrast, the S-CO bond is activated much more readily because this crossing occurs at much lower energies. This result is attributed to the much weaker S-CO bond energy as well as the ability of sulfur to bind effectively at different angles. Although both reactions are spin-forbidden, evidence for a more efficient spin-allowed process is also observed in the SmS + + CO cross section.

Photodissociation of HCN and HNC isomers in the 7-10 eV energy range

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

Chenel, Aurelie; Roncero, Octavio, E-mail: octavio.roncero@csic.es; Aguado, Alfredo

2016-04-14

The ultraviolet photoabsorption spectra of the HCN and HNC isomers have been simulated in the 7-10 eV photon energy range. For this purpose, the three-dimensional adiabatic potential energy surfaces of the 7 lowest electronic states, and the corresponding transition dipole moments, have been calculated, at multireference configuration interaction level. The spectra are calculated with a quantum wave packet method on these adiabatic potential energy surfaces. The spectra for the 3 lower excited states, the dissociative electronic states, correspond essentially to predissociation peaks, most of them through tunneling on the same adiabatic state. The 3 higher electronic states are bound, hereaftermore » electronic bound states, and their spectra consist of delta lines, in the adiabatic approximation. The radiative lifetime towards the ground electronic states of these bound states has been calculated, being longer than 10 ns in all cases, much longer that the characteristic predissociation lifetimes. The spectra of HCN is compared with the available experimental and previous theoretical simulations, while in the case of HNC there are no previous studies to our knowledge. The spectrum for HNC is considerably more intense than that of HCN in the 7-10 eV photon energy range, which points to a higher photodissociation rate for HNC, compared to HCN, in astrophysical environments illuminated by ultraviolet radiation.« less

Continuous directional water transport on the peristome surface of Nepenthes alata

NASA Astrophysics Data System (ADS)

Chen, Huawei; Zhang, Pengfei; Zhang, Liwen; Liu, Hongliang; Jiang, Ying; Zhang, Deyuan; Han, Zhiwu; Jiang, Lei

2016-04-01

Numerous natural systems contain surfaces or threads that enable directional water transport. This behaviour is usually ascribed to hierarchical structural features at the microscale and nanoscale, with gradients in surface energy and gradients in Laplace pressure thought to be the main driving forces. Here we study the prey-trapping pitcher organs of the carnivorous plant Nepenthes alata. We find that continuous, directional water transport occurs on the surface of the ‘peristome’—the rim of the pitcher—because of its multiscale structure, which optimizes and enhances capillary rise in the transport direction, and prevents backflow by pinning in place any water front that is moving in the reverse direction. This results not only in unidirectional flow despite the absence of any surface-energy gradient, but also in a transport speed that is much higher than previously thought. We anticipate that the basic ‘design’ principles underlying this behaviour could be used to develop artificial fluid-transport systems with practical applications.

Atomic Oxygen Erosion Yield Dependence Upon Texture Development in Polymers

NASA Technical Reports Server (NTRS)

Banks, Bruce A.; Loftus, Ryan J.; Miller, Sharon K.

2016-01-01

The atomic oxygen erosion yield (volume of a polymer that is lost due to oxidation per incident atom) of polymers is typically assumed to be reasonably constant with increasing fluence. However polymers containing ash or inorganic pigments, tend to have erosion yields that decrease with fluence due to an increasing presence of protective particles on the polymer surface. This paper investigates two additional possible causes for erosion yields of polymers that are dependent upon atomic oxygen. These are the development of surface texture which can cause the erosion yield to change with fluence due to changes in the aspect ratio of the surface texture that develops and polymer specific atomic oxygen interaction parameters. The surface texture development under directed hyperthermal attack produces higher aspect ratio surface texture than isotropic thermal energy atomic oxygen attack. The fluence dependence of erosion yields is documented for low Kapton H (DuPont, Wilmington, DE) effective fluences for a variety of polymers under directed hyperthermal and isotropic thermal energy attack.

Improved sensitivity of polychlorinated-biphenyl-orientated porous-ZnO surface photovoltage sensors from chemisorption-formed ZnO-CuPc composites

PubMed Central

Li, Mingtao; Meng, Guowen; Huang, Qing; Zhang, Shile

2014-01-01

We report a new mechanism for the enhancement of porous-ZnO surface photovoltage (SPV) response to polychlorinated biphenyls (PCBs, a notorious class of persistent organic pollutants as global environmental hazard) based on copper phthalocyanine (CuPc) chemisorptive bonding on porous-ZnO. A new ZnO-CuPc composite is formed on the porous-ZnO surface due to the interaction between the surface ZnO and CuPc, with its valence band (VB) energy level being higher than that of the pristine porous-ZnO. So that the efficiency of the photogenerated-electron transfer from the composite VB to the adjacent ZnO's surface states is drastically increased due to the reduced energy gap between the transition states. As a result, the sensitivity of the PCB-orientated SPV sensor is much improved by showing amplified variation of the SPV-signals perturbed by PCBs adsorbed on the ZnO-CuPc@porous-ZnO sensitive material. PMID:24594662

Large-area homogeneous periodic surface structures generated on the surface of sputtered boron carbide thin films by femtosecond laser processing

NASA Astrophysics Data System (ADS)

Serra, R.; Oliveira, V.; Oliveira, J. C.; Kubart, T.; Vilar, R.; Cavaleiro, A.

2015-03-01

Amorphous and crystalline sputtered boron carbide thin films have a very high hardness even surpassing that of bulk crystalline boron carbide (≈41 GPa). However, magnetron sputtered B-C films have high friction coefficients (C.o.F) which limit their industrial application. Nanopatterning of materials surfaces has been proposed as a solution to decrease the C.o.F. The contact area of the nanopatterned surfaces is decreased due to the nanometre size of the asperities which results in a significant reduction of adhesion and friction. In the present work, the surface of amorphous and polycrystalline B-C thin films deposited by magnetron sputtering was nanopatterned using infrared femtosecond laser radiation. Successive parallel laser tracks 10 μm apart were overlapped in order to obtain a processed area of about 3 mm2. Sinusoidal-like undulations with the same spatial period as the laser tracks were formed on the surface of the amorphous boron carbide films after laser processing. The undulations amplitude increases with increasing laser fluence. The formation of undulations with a 10 μm period was also observed on the surface of the crystalline boron carbide film processed with a pulse energy of 72 μJ. The amplitude of the undulations is about 10 times higher than in the amorphous films processed at the same pulse energy due to the higher roughness of the films and consequent increase in laser radiation absorption. LIPSS formation on the surface of the films was achieved for the three B-C films under study. However, LIPSS are formed under different circumstances. Processing of the amorphous films at low fluence (72 μJ) results in LIPSS formation only on localized spots on the film surface. LIPSS formation was also observed on the top of the undulations formed after laser processing with 78 μJ of the amorphous film deposited at 800 °C. Finally, large-area homogeneous LIPSS coverage of the boron carbide crystalline films surface was achieved within a large range of laser fluences although holes are also formed at higher laser fluences.

Fermi-surface-free superconductivity in underdoped (Bi,Pb)(Sr,La) 2CuO 6+δ (Bi2201)

DOE PAGES

Mistark, Peter; Hafiz, Hasnain; Markiewicz, Robert S.; ...

2015-06-18

Fermi-surface-free superconductivity arises when the superconducting order pulls down spectral weight from a band that is completely above the Fermi energy in the normal state. Here, we show that this can arise in hole-doped cuprates when a competing order causes a reconstruction of the Fermi surface. The change in Fermi surface topology is accompanied by a characteristic rise in the spectral weight. Finally, our results support the presence of a trisected superconducting dome, and suggest that superconductivity is responsible for stabilizing the (π,π) magnetic order at higher doping.

Stable Au–C bonds to the substrate for fullerene-based nanostructures

PubMed Central

Chutora, Taras; Redondo, Jesús; de la Torre, Bruno; Švec, Martin

2017-01-01

We report on the formation of fullerene-derived nanostructures on Au(111) at room temperature and under UHV conditions. After low-energy ion sputtering of fullerene films deposited on Au(111), bright spots appear at the herringbone corner sites when measured using a scanning tunneling microscope. These features are stable at room temperature against diffusion on the surface. We carry out DFT calculations of fullerene molecules having one missing carbon atom to simulate the vacancies in the molecules resulting from the sputtering process. These modified fullerenes have an adsorption energy on the Au(111) surface that is 1.6 eV higher than that of C60 molecules. This increased binding energy arises from the saturation by the Au surface of the bonds around the molecular vacancy defect. We therefore interpret the observed features as adsorbed fullerene-derived molecules with C vacancies. This provides a pathway for the formation of fullerene-based nanostructures on Au at room temperature. PMID:28685108

LCGTO-Xα model cluster study for the chemisorption of CO on twofold sites of Ni surfaces

NASA Astrophysics Data System (ADS)

Jörg, H.; Rösch, N.

The cluster Ni 2CO is studied as a simplified model for the chemisorption of CO on twofold bridging sites of transition metal surfaces. Using the LCGTO-Xα method we have calculated the potential energy surface for the totally symmetric stretching motion keeping the Ni-Ni distance fixed at the bulk value. The minimum energy is found at a Ni-C distance of 1.72 Å and a C-O bond length of 1.19 Å. The vibrational frequency for the CO bond (1850 cm -1) shows reasonable agreement with EELS data (1810, 1870 cm -1), whereas the (Ni 2)-C frequency of 495 cm -1 is remarkably higher than the experimental values (380, 400 cm -1) indicating an overestimation of the chemisorption bond strength in this simple cluster model. The bonding between CO and Ni is analyzed using orbital correlations, ionization energies and Mulliken population analysis. Important bonding contributions from π backdonation are identified while the a 1 orbital manifold exhibits strong antibonding effects.

LCGTO-Xα model cluster study for the chemisorption of CO on twofold sites of Ni surfaces

NASA Astrophysics Data System (ADS)

Jörg, H.; Rösch, N.

1985-11-01

The cluster Ni 2CO is studied as a simplified model for the chemisorption of CO on twofold bridging sites of transition metal surfaces. Using the LCGTO-Xα method we have calculated the potential energy surface for the totally symmetric stretching motion keeping the NiNi distance fixed at the bulk value. The minimum energy is found at a NiC distance of 1.72 Å and a CO bond length of 1.19 Å. The vibrational frequency for the CO bond (1850 cm -1) shows reasonable agreement with EELS data (1810, 1870 cm -1), whereas the (Ni 2)C frequency of 495 cm -1 is remarkably higher than the experimental values (380, 400 cm -1) indicating an overestimation of the chemisorption bond strength in this simple cluster model. The bonding between CO and Ni is analyzed using orbital correlations, ionization energies and Mulliken population analysis. Important bonding contributions from π backdonation are identified while the a 1orbital manifold exhibits strong antibonding effects.

Performance of five surface energy balance models for estimating daily evapotranspiration in high biomass sorghum

NASA Astrophysics Data System (ADS)

Wagle, Pradeep; Bhattarai, Nishan; Gowda, Prasanna H.; Kakani, Vijaya G.

2017-06-01

Robust evapotranspiration (ET) models are required to predict water usage in a variety of terrestrial ecosystems under different geographical and agrometeorological conditions. As a result, several remote sensing-based surface energy balance (SEB) models have been developed to estimate ET over large regions. However, comparison of the performance of several SEB models at the same site is limited. In addition, none of the SEB models have been evaluated for their ability to predict ET in rain-fed high biomass sorghum grown for biofuel production. In this paper, we evaluated the performance of five widely used single-source SEB models, namely Surface Energy Balance Algorithm for Land (SEBAL), Mapping ET with Internalized Calibration (METRIC), Surface Energy Balance System (SEBS), Simplified Surface Energy Balance Index (S-SEBI), and operational Simplified Surface Energy Balance (SSEBop), for estimating ET over a high biomass sorghum field during the 2012 and 2013 growing seasons. The predicted ET values were compared against eddy covariance (EC) measured ET (ETEC) for 19 cloud-free Landsat image. In general, S-SEBI, SEBAL, and SEBS performed reasonably well for the study period, while METRIC and SSEBop performed poorly. All SEB models substantially overestimated ET under extremely dry conditions as they underestimated sensible heat (H) and overestimated latent heat (LE) fluxes under dry conditions during the partitioning of available energy. METRIC, SEBAL, and SEBS overestimated LE regardless of wet or dry periods. Consequently, predicted seasonal cumulative ET by METRIC, SEBAL, and SEBS were higher than seasonal cumulative ETEC in both seasons. In contrast, S-SEBI and SSEBop substantially underestimated ET under too wet conditions, and predicted seasonal cumulative ET by S-SEBI and SSEBop were lower than seasonal cumulative ETEC in the relatively wetter 2013 growing season. Our results indicate the necessity of inclusion of soil moisture or plant water stress component in SEB models for the improvement of their performance, especially under too dry or wet environments.

A general method for constructing multidimensional molecular potential energy surfaces from {ital ab} {ital initio} calculations

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

Ho, T.; Rabitz, H.

1996-02-01

A general interpolation method for constructing smooth molecular potential energy surfaces (PES{close_quote}s) from {ital ab} {ital initio} data are proposed within the framework of the reproducing kernel Hilbert space and the inverse problem theory. The general expression for an {ital a} {ital posteriori} error bound of the constructed PES is derived. It is shown that the method yields globally smooth potential energy surfaces that are continuous and possess derivatives up to second order or higher. Moreover, the method is amenable to correct symmetry properties and asymptotic behavior of the molecular system. Finally, the method is generic and can be easilymore » extended from low dimensional problems involving two and three atoms to high dimensional problems involving four or more atoms. Basic properties of the method are illustrated by the construction of a one-dimensional potential energy curve of the He{endash}He van der Waals dimer using the exact quantum Monte Carlo calculations of Anderson {ital et} {ital al}. [J. Chem. Phys. {bold 99}, 345 (1993)], a two-dimensional potential energy surface of the HeCO van der Waals molecule using recent {ital ab} {ital initio} calculations by Tao {ital et} {ital al}. [J. Chem. Phys. {bold 101}, 8680 (1994)], and a three-dimensional potential energy surface of the H{sup +}{sub 3} molecular ion using highly accurate {ital ab} {ital initio} calculations of R{umlt o}hse {ital et} {ital al}. [J. Chem. Phys. {bold 101}, 2231 (1994)]. In the first two cases the constructed potentials clearly exhibit the correct asymptotic forms, while in the last case the constructed potential energy surface is in excellent agreement with that constructed by R{umlt o}hse {ital et} {ital al}. using a low order polynomial fitting procedure. {copyright} {ital 1996 American Institute of Physics.}« less

Toward chemical accuracy in the description of ion-water interactions through many-body representations. Alkali-water dimer potential energy surfaces

NASA Astrophysics Data System (ADS)

Riera, Marc; Mardirossian, Narbe; Bajaj, Pushp; Götz, Andreas W.; Paesani, Francesco

2017-10-01

This study presents the extension of the MB-nrg (Many-Body energy) theoretical/computational framework of transferable potential energy functions (PEFs) for molecular simulations of alkali metal ion-water systems. The MB-nrg PEFs are built upon the many-body expansion of the total energy and include the explicit treatment of one-body, two-body, and three-body interactions, with all higher-order contributions described by classical induction. This study focuses on the MB-nrg two-body terms describing the full-dimensional potential energy surfaces of the M+(H2O) dimers, where M+ = Li+, Na+, K+, Rb+, and Cs+. The MB-nrg PEFs are derived entirely from "first principles" calculations carried out at the explicitly correlated coupled-cluster level including single, double, and perturbative triple excitations [CCSD(T)-F12b] for Li+ and Na+ and at the CCSD(T) level for K+, Rb+, and Cs+. The accuracy of the MB-nrg PEFs is systematically assessed through an extensive analysis of interaction energies, structures, and harmonic frequencies for all five M+(H2O) dimers. In all cases, the MB-nrg PEFs are shown to be superior to both polarizable force fields and ab initio models based on density functional theory. As previously demonstrated for halide-water dimers, the MB-nrg PEFs achieve higher accuracy by correctly describing short-range quantum-mechanical effects associated with electron density overlap as well as long-range electrostatic many-body interactions.

A study of the determination of grain boundary diffusivity and energy through the thermally grown oxide ridges on a Fe-22Cr alloy surface

NASA Astrophysics Data System (ADS)

Lin, Yu; Laughlin, David E.; Zhu, Jingxi

2017-03-01

The grain boundaries (GBs) present in polycrystalline materials are important with respect to materials behaviour and properties. During the transient stage of oxidation, the higher GB diffusivity results in heterogeneous oxidation structures in the form of oxide ridges that emerge along the alloy GBs. In an attempt to delve into the more fundamental aspects of the GBs, such as GB energy, the size of the oxide ridges was quantitatively measured by atomic force microscopy on the post oxidation surface of a Fe-22 wt % Cr alloy after an oxidation exposure at 800 °C in dry air. The GB diffusivity was calculated utilising the ridge size data and the relationship between the GB diffusivity and the GB characteristics was determined. Furthermore, the GB energy was calculated from the GB diffusivity data, also to make comparison with the data available in the literature. The absolute value of the calculated GB energy was quite close to the values reported in the literature. However, compared to the extremely low temperature (0 K) data-set from the literature, the data-set obtained from this study showed much less spread. The smaller variation range may be attributed to the higher temperature condition (1073 K) in this study.

Surface thermodynamics and adhesion forces governing bacterial transmission in contact lens related microbial keratitis.

PubMed

Qu, Wenwen; Busscher, Henk J; Hooymans, Johanna M M; van der Mei, Henny C

2011-06-15

Contact lens induced microbial keratitis results from bacterial transmission from one surface to another. We investigated the adhesion forces of Pseudomonas aeruginosa, Staphylococci and Serratia to different contact lenses, lens cases and corneal surfaces using AFM, and applied a Weibull analysis on these adhesion forces to calculate bacterial transmission probabilities from lens case to corneas with a contact lens as an intermediate. Also a new surface thermodynamic parameter was introduced, the interfacial free energy of transmission, which in essence compares the interfacial free energies of bacterial adhesion, calculated from measured contact angles with liquids on the donating and receiving surfaces in the transmission process. Bacterial adhesion forces were generally strongest among all eight strains for the lens case (-6.5 to -12.0 nN) and corneas (-3.5 to -11.5 nN), while contact lenses (-0.6 to -13.1 nN) exerted slightly smaller adhesion forces. Consequently, bacterial transmission from lens case to contact lens yielded a smaller contribution in the final transmission than from contact lens to cornea. Bacterial transmission probabilities as derived from force analyses were higher when the interfacial free energies of transmission were more negative, which is in line with surface thermodynamic principles. Therewith this parameter could provide useful in analyzing other bacterial transmission phenomena between donating and receiving surfaces as well. Copyright © 2011 Elsevier Inc. All rights reserved.

Evidence for phase separation of ethanol-water mixtures at the hydrogen terminated nanocrystalline diamond surface.

PubMed

Janssens, Stoffel D; Drijkoningen, Sien; Saitner, Marc; Boyen, Hans-Gerd; Wagner, Patrick; Larsson, Karin; Haenen, Ken

2012-07-28

Interactions between ethanol-water mixtures and a hydrophobic hydrogen terminated nanocrystalline diamond surface, are investigated by sessile drop contact angle measurements. The surface free energy of the hydrophobic surface, obtained with pure liquids, differs strongly from values obtained by ethanol-water mixtures. Here, a model which explains this difference is presented. The model suggests that, due to a higher affinity of ethanol for the hydrophobic surface, when compared to water, a phase separation occurs when a mixture of both liquids is in contact with the H-terminated diamond surface. These results are supported by a computational study giving insight in the affinity and related interaction at the liquid-solid interface.

COHESION OF AMORPHOUS SILICA SPHERES: TOWARD A BETTER UNDERSTANDING OF THE COAGULATION GROWTH OF SILICATE DUST AGGREGATES

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

Kimura, Hiroshi; Wada, Koji; Senshu, Hiroki

2015-10-10

Adhesion forces between submicrometer-sized silicate grains play a crucial role in the formation of silicate dust agglomerates, rocky planetesimals, and terrestrial planets. The surface energy of silicate dust particles is the key to their adhesion and rolling forces in a theoretical model based on contact mechanics. Here we revisit the cohesion of amorphous silica spheres by compiling available data on the surface energy for hydrophilic amorphous silica in various circumstances. It turned out that the surface energy for hydrophilic amorphous silica in a vacuum is a factor of 10 higher than previously assumed. Therefore, the previous theoretical models underestimated themore » critical velocity for the sticking of amorphous silica spheres, as well as the rolling friction forces between them. With the most plausible value of the surface energy for amorphous silica spheres, theoretical models based on the contact mechanics are in harmony with laboratory experiments. Consequently, we conclude that silicate grains with a radius of 0.1 μm could grow to planetesimals via coagulation in a protoplanetary disk. We argue that the coagulation growth of silicate grains in a molecular cloud is advanced either by organic mantles rather than icy mantles or, if there are no mantles, by nanometer-sized grain radius.« less

Supercapacitor Electrode Materials from Highly Porous Carbon Nanofibers with Tailored Pore Distributions

NASA Astrophysics Data System (ADS)

Chathurika Abeykoon, Nimali

Environmental and human health risks associated with the traditional methods of energy production (e.g., oil and gas) and intermittency and uncertainty of renewable sources (e.g., solar and wind) have led to exploring effective and alternative energy sources to meet the growing energy demands. Electricity based on energy storage devices are the most promising solutions for realization of these objectives. Among the energy storage devices, electrochemical double layer capacitors (EDLCs) or supercapacitors have become an attractive research interest due to their outstanding performance, especially high power densities, long cycle life and rapid charge and discharge times, which enables them to utilize in many applications including consumer electronics and transportation, where high power is needed. However, low energy density of supercapacitors is a major obstacle to compete with the commercially existing high energy density energy storage device such as batteries. The fabrication of advanced electrodes materials with very high surface area from novel precursors and utilization of electrolytes with higher operating voltages are essential to enhance energy density of supercapacitors. In this work, carbon nanofibers (CNFs) from different polymer precursors with new fabrication techniques are explored to develop highly porous carbon with tailored pore distributions to match with employed ionic liquid electrolytes (which possess high working voltages), to realize high energy storage capability. Novel electrode materials derived from electrospun immiscible polymer blends and synthesized copolymers and terpolymers were described. Pore distributions of CNFs were tailored by varying the composition of polymers in immiscible blends or varying the monomer ratios of copolymer or terpolymers. Chapter 1 gives the detailed introduction of supercapacitors including history and storage principle of EDLCs, fabrication of carbon nanofiber based electrodes and electrolytes employed for EDLCs. It also explains the necessity and the advantages of tailored high surface area nanofibers as an electrode materials for supercapacitors. Chapter 2 describes the preparation of high surface area carbon nanofibers using polymer blends containing PAN and PMMA and introduces an effective and simple strategy to improve the surface area of CNFs by using a sacrificial polymer, PMMA. Chapter 3 describes blending of high fractional free volume polymer, 6FDA-DAM: DABA (3:2) into PBI to increase surface area and by using the higher etch rate of 6FDA-DAM: DABA in the blend to optimize pore distribution of CNFs. Chapter 4 introduces a novel approach to increase surface area of CNFs without any physical or chemical activation by using an in situ porogen containing copolymer P(AN-co-IA). The concept developed here avoids unnecessary and complex extra activation steps when fabricating carbon nanofibers which leads to lower char yield and uncontrollable pore sizes. Chapter 5 describes enhancement of surface area by using terpolymer P(AN-VIM-IA) to develop a new precursor. This approach is further advantageous since terpolymer can combine superior electrochemical properties of homopolymer, PAN and P(AN- co-IA) and P(AN-co-VIM). Chapter 6 describes the use of commercially available small molecule compatibilizer 2-MI to tailor pore architecture of carbon fiber derived from the immiscible blend of PBI/6FDD to match with the ion sizes of ionic liquid electrolytes thereby increasing the surface area of the CNFs that is accessible to electrolytes.

Energetics and magnetic properties of V-doped MgO bulk and (001) surface: A GGA, GGA+U , and hybrid density functional study

NASA Astrophysics Data System (ADS)

Århammar, C.; Moyses Araujo, C.; Rao, K. V.; Norgren, Susanne; Johansson, Börje; Ahuja, Rajeev

2010-10-01

In this work, a first-principles study of the energetic and magnetic properties of V-doped MgO is presented, where both the bulk and (001) surface were investigated. It is found that V assumes a high-spin state with a local moment of about 3μB . In the bulk, the interaction between these local moments is very short ranged and the antiferromagnetic (AFM) ordering is energetically more favorable. The formation of V-VMg-V defect clusters is found to weaken the antiferromagnetic coupling in bulk MgO, degenerating the AFM and ferromagnetic state. However, these clusters are high in energy and will not form at equilibrium conditions. By employing the GGA+U approach, with U=5eV , the V3d states on the (001) surface are shifted below the Fermi level, and a reasonable surface geometry was achieved. A calculation with the hybrid HSE03 functional, contradicts the GGA+U results, indicating that the V-MgO surface should be metallic at this concentration. From the energetics it is concluded that, at the modeled concentration, VxOy phases will limit the solubility of V in MgO at equilibrium conditions, which is in agreement with previous experimental findings. In order to achieve higher concentrations of V, an off-equilibrium synthesis method is needed. Finally, we find that the formation energy of V at the surface is considerably higher than in the bulk and V is thus expected to diffuse from the surface into the bulk of MgO.

Fundamentals in Microalgae Harvesting: From Flocculation to Self-attachment

NASA Astrophysics Data System (ADS)

Cui, Yan

Microalgae are a very promising source of biodiesel and other renewable energy due to their fast grow rates, high lipid contents and tremendous potential for water conservation and CO2 biofixation. However, a bottleneck issue with algae biofuel manufacturing is the lack of cost-effective harvesting methods. This research focuses on the technologies for improved microalgae harvesting to enable commercially viable and environmentally friendly biodiesel production. The first objective of this study was to optimize flocculation of marine microalga Nannochloropsis oculata with metal salts, aluminum sulfate (A.S.) and ferric chloride (F.C.) via response surface methodology. It was found that there existed a positive stoichiometric relationship between the flocculant dose (FD) and the initial biomass concentration (IABC). Optimum flocculation conditions were predicted at IABC of 1.7 g/l, pH 8.3, and FD of 383.5 microM for A.S., and IABC of 2.2 g/l, pH 7.9, and FD of 438.1 microM for F.C., under which the predicted maximum harvested solid concentration of algae were 32.98 and 30.10 g/l by using A.S. and F.C., respectively. The second objective was to investigate the mechanism of microalgae flocculation with metal salts. The theory of Derjaguin, Landau, Verwey and Overbeek (DLVO) was applied to understand the flocculation mechanism of a freshwater alga Scenedesmus dimorphus and a marine alga Nannochloropsis oculata under various pH and aluminum sulphate ionic strengths. Effective flocculation was achieved as a result of charge neutralization and sweep flocculation. When low flocculant dosage (<0.1 mM) was applied, charge neutralization seemed to be predominating and the DLVO predicted flocculation trends were found quantitatively accurate in matching the experimental results. In the case of high flocculant dosage, the DLVO theory failed to explain the results since sweep flocculation was found to predominate at alum dose above 1 mM. Understanding of cell-to-cell interactions of microalgae offered possibilities in design of a novel semi-immobilized algal production and harvesting method, which exploited cell to substrata interactions instead of cell-to-cell interactions. In such method, a solid carrier was used to grow and accumulate algal cells and the cost of harvesting and drying can be simply reduced by easy algae-water separation. In order to enable the envisioned algal attachment, the third objective was to investigate the cell to substrata attachment by a thermodynamic model. Based on the theoretical analysis, when the polar surface energy of the cell is greater than that of water, cellular attachment would be more favorable on materials with higher dispersive surface energy but lower polar surface energy. If the polar surface energy of the cell is smaller than that of water, more cell attachment would be expected on materials that are higher in both dispersive and polar surface energies. The model was also validated its capability in designing, selecting, and matching algal strains and solid carrier materials to enhance cell attachment. The forth objective was to investigate the effect of surface texturing on algal attachment. It was found that surface texturing had a greater effect than surface free energy, by changing the liquid wetting behavior and real contact area. The attachment is preferred when the feature size is close to the diameter of the cell attempting to settle. Larger or smaller feature dimensions have the potential to reduce cellular attachment. The fifth objective was to study the role of carrier materials and their surface roughness in attachment. If the surface chemical composition was similar, the attachment and orientation of algal cells was found to depend on the surface average roughness, wherein rougher surfaces resulted in increased attachment. Whereas, the attachment was strongly related to surface free energy as described by the thermodynamic model if materials were chemically different.

Contact angle and surface free energy of experimental resin-based dental restorative materials after chewing simulation.

PubMed

Rüttermann, Stefan; Beikler, Thomas; Janda, Ralf

2014-06-01

To investigate contact angle and surface free energy of experimental dental resin composites containing novel delivery systems of polymeric hollow beads and low-surface tension agents after chewing simulation test. A delivery system of novel polymeric hollow beads differently loaded with two low-surface tension agents was used in different amounts to modify commonly formulated experimental dental resin composites. The non-modified resin was used as standard. Surface roughness Ra, contact angle Θ, total surface free energy γS, its apolar γS(LW), polar γS(AB), Lewis acid γS(+) and base γS(-) terms were determined and the results prior to and after chewing simulation test were compared. Significance was p<0.05. After chewing simulation Ra increased, Θ decreased, Ra increased for two test materials and γS decreased or remained constant for the standard or the test materials after chewing simulation. Ra of one test material was higher than of the standard, Θ and γS of the test materials remained lower than of the standard and, indicating their highly hydrophobic character (Θ≈60-75°, γS≈30mJm(-2)). γS(LW), and γS(-) of the test materials were lower than of the standard. Some of the test materials had lower γS(AB) and γS(+) than of the standard. Delivery systems based on novel polymeric hollow beads highly loaded with low-surface tension agents were found to significantly increase contact angle and thus to reduce surface free energy of experimental dental resin composites prior to and after chewing simulation test. Copyright © 2014 Academy of Dental Materials. Published by Elsevier Ltd. All rights reserved.

Toward the existence of ultrafast diffusion paths in Cu with a gradient microstructure: Room temperature diffusion of Ni

NASA Astrophysics Data System (ADS)

Wang, Z. B.; Lu, K.; Wilde, G.; Divinski, S.

2008-09-01

Room temperature diffusion of Ni63 in Cu with a gradient microstructure prepared by surface mechanical attrition treatment (SMAT) was investigated by applying the radiotracer technique. The results reveal significant penetration of Ni into the nanostructured layer. The relevant diffusivity is higher than that along the conventional high-angle grain boundaries by about six orders of magnitude. This behavior is associated with a higher energy state of internal interfaces produced via plastic deformation. The diffusivity in the top surface layer is somewhat smaller than that in the subsurface layer. This fact is related to nanotwin formation in the former during SMAT.

Zero-point energy conservation in classical trajectory simulations: Application to H2CO

NASA Astrophysics Data System (ADS)

Lee, Kin Long Kelvin; Quinn, Mitchell S.; Kolmann, Stephen J.; Kable, Scott H.; Jordan, Meredith J. T.

2018-05-01

A new approach for preventing zero-point energy (ZPE) violation in quasi-classical trajectory (QCT) simulations is presented and applied to H2CO "roaming" reactions. Zero-point energy may be problematic in roaming reactions because they occur at or near bond dissociation thresholds and these channels may be incorrectly open or closed depending on if, or how, ZPE has been treated. Here we run QCT simulations on a "ZPE-corrected" potential energy surface defined as the sum of the molecular potential energy surface (PES) and the global harmonic ZPE surface. Five different harmonic ZPE estimates are examined with four, on average, giving values within 4 kJ/mol—chemical accuracy—for H2CO. The local harmonic ZPE, at arbitrary molecular configurations, is subsequently defined in terms of "projected" Cartesian coordinates and a global ZPE "surface" is constructed using Shepard interpolation. This, combined with a second-order modified Shepard interpolated PES, V, allows us to construct a proof-of-concept ZPE-corrected PES for H2CO, Veff, at no additional computational cost to the PES itself. Both V and Veff are used to model product state distributions from the H + HCO → H2 + CO abstraction reaction, which are shown to reproduce the literature roaming product state distributions. Our ZPE-corrected PES allows all trajectories to be analysed, whereas, in previous simulations, a significant proportion was discarded because of ZPE violation. We find ZPE has little effect on product rotational distributions, validating previous QCT simulations. Running trajectories on V, however, shifts the product kinetic energy release to higher energy than on Veff and classical simulations of kinetic energy release should therefore be viewed with caution.

Shape-Selective Syntheses of Gold and Copper Nanostructures: Insights From Density-Functional Theory and Molecular Dynamics

NASA Astrophysics Data System (ADS)

Liu, Shih-Hsien

Density-functional theory (DFT) and molecular dynamics (MD) were used to resolve the origins of shape-selective syntheses of {111}-faceted Au nanostructures mediated by polyvinylpyrrolidone (PVP) as well as {100}-faceted Cu nanostructures mediated by hex- adecylamine(HDA) seen in experiment. For the work in PVP on Au surfaces, the hexagonal reconstruction of Au(100) was considered. DFT results indicate that the Au(111) surface covered by the PVP segment, 2-pyrrolidone (2P), has a lower surface energy than the 2P- covered (5 x 1) Au(100)-hex surface, and that PVP may exhibit a binding affinity for Au(111) comparable to or greater than (5 x 1) Au(100)-hex. With MD, it is shown that the PVP-covered Au(111) surface has a lower surface energy than the PVP-covered (5 x 1) Au(100)-hex surface, and that the atactic PVP isosamer chains have a binding affinity for Au(111) comparable to (5 x 1) Au(100)-hex. Also, the (5 x 1) Au(100)-hex surface may have a higher flux of Au atoms than the Au(111) surface. Therefore, the Au(111) surface would be thermodynamically and kinetically favored in PVP-mediated syntheses, leading to {111}-faceted Au nanostructures. For the work in HDA on Cu surfaces, DFT results show that the HDA-covered Cu(100) surface has a slightly higher surface energy than the HDA- covered Cu(111) surface. However, HDA has a significant binding preference on Cu(100) over Cu(111). Therefore, the Cu(100) surface would be kinetically favored in HDA-mediated syn- theses, leading to {100}-faceted Cu nanostructures. Further, a metal-organic many-body (MOMB) force field for HDA-Cu interactions was developed based on the DFT work, and the force field was used to resolve the HDA binding patterns on Cu(100) at molecular level. With MD, it is found that decylamine (DA) may be used as an effective capping agent in the synthesis of {100}-faceted Cu nanostructures since DA as well as HDA are organized on Cu surfaces and have the same binding preference on Cu(100) over Cu(111). It is also found that the HDA structures on Cu surfaces remain intact in aqueous solution due to hydrophobicity of alkyl tails and long alkyl chains in the HDA molecules, which could prevent Cu oxidation during the synthesis.

Towards an understanding of coupled physical and biological processes in the cultivated Sahel - 1. Energy and water

NASA Astrophysics Data System (ADS)

Ramier, David; Boulain, Nicolas; Cappelaere, Bernard; Timouk, Franck; Rabanit, Manon; Lloyd, Colin R.; Boubkraoui, Stéphane; Métayer, Frédéric; Descroix, Luc; Wawrzyniak, Vincent

2009-08-01

SummaryThis paper presents an analysis of the coupled cycling of energy and water by semi-arid Sahelian surfaces, based on two years of continuous vertical flux measurements from two homogeneous recording stations in the Wankama catchment, in the West Niger meso-site of the AMMA project. The two stations, sited in a millet field and in a semi-natural fallow savanna plot, sample the two dominant land cover types in this area typical of the cultivated Sahel. The 2-year study period enables an analysis of seasonal variations over two full wet-dry seasons cycles, characterized by two contrasted rain seasons that allow capturing a part of the interannual variability. All components of the surface energy budget (four-component radiation budget, soil heat flux and temperature, eddy fluxes) are measured independently, allowing for a quality check through analysis of the energy balance closure. Water cycle monitoring includes rainfall, evapotranspiration (from vapour eddy flux), and soil moisture at six depths. The main modes of observed variability are described, for the various energy and hydrological variables investigated. Results point to the dominant role of water in the energy cycle variability, be it seasonal, interannual, or between land cover types. Rainfall is responsible for nearly as much seasonal variations of most energy-related variables as solar forcing. Depending on water availability and plant requirements, evapotranspiration pre-empts the energy available from surface forcing radiation, over the other dependent processes (sensible and ground heat, outgoing long wave radiation). In the water budget, pre-emption by evapotranspiration leads to very large variability in soil moisture and in deep percolation, seasonally, interannually, and between vegetation types. The wetter 2006 season produced more evapotranspiration than 2005 from the fallow but not from the millet site, reflecting differences in plant development. Rain-season evapotranspiration is nearly always lower at the millet site. Higher soil moisture at this site suggests that this difference arises from lower vegetation requirements rather than from lower infiltration/higher runoff. This difference is partly compensated for during the next dry season. Effects of water and vegetation on the energy budget appear to occur more through latent heat than through albedo. A large part of albedo variability comes from soil wetting and drying. Prior to the onset of monsoon rain, the change in air mass temperature and wind produces, through modulation of sensible heat, a marked chilling effect on the components of the surface energy budget.

Stochastic control of inertial sea wave energy converter.

PubMed

Raffero, Mattia; Martini, Michele; Passione, Biagio; Mattiazzo, Giuliana; Giorcelli, Ermanno; Bracco, Giovanni

2015-01-01

The ISWEC (inertial sea wave energy converter) is presented, its control problems are stated, and an optimal control strategy is introduced. As the aim of the device is energy conversion, the mean absorbed power by ISWEC is calculated for a plane 2D irregular sea state. The response of the WEC (wave energy converter) is driven by the sea-surface elevation, which is modeled by a stationary and homogeneous zero mean Gaussian stochastic process. System equations are linearized thus simplifying the numerical model of the device. The resulting response is obtained as the output of the coupled mechanic-hydrodynamic model of the device. A stochastic suboptimal controller, derived from optimal control theory, is defined and applied to ISWEC. Results of this approach have been compared with the ones obtained with a linear spring-damper controller, highlighting the capability to obtain a higher value of mean extracted power despite higher power peaks.

Stochastic Control of Inertial Sea Wave Energy Converter

PubMed Central

Mattiazzo, Giuliana; Giorcelli, Ermanno

2015-01-01

The ISWEC (inertial sea wave energy converter) is presented, its control problems are stated, and an optimal control strategy is introduced. As the aim of the device is energy conversion, the mean absorbed power by ISWEC is calculated for a plane 2D irregular sea state. The response of the WEC (wave energy converter) is driven by the sea-surface elevation, which is modeled by a stationary and homogeneous zero mean Gaussian stochastic process. System equations are linearized thus simplifying the numerical model of the device. The resulting response is obtained as the output of the coupled mechanic-hydrodynamic model of the device. A stochastic suboptimal controller, derived from optimal control theory, is defined and applied to ISWEC. Results of this approach have been compared with the ones obtained with a linear spring-damper controller, highlighting the capability to obtain a higher value of mean extracted power despite higher power peaks. PMID:25874267

KF post-deposition treatment of industrial Cu(In, Ga)(S, Se) 2 thin-film surfaces: Modifying the chemical and electronic structure

DOE PAGES

Mezher, Michelle; Mansfield, Lorelle M.; Horsley, Kimberly; ...

2017-08-14

The chemical and electronic structures of industrial chalcopyrite photovoltaic absorbers after KF post-deposition treatment (KF-PDT) are investigated using electron spectroscopies to probe the occupied and unoccupied electronic states. In contrast to a variety of recent publications on the impact of KF-PDT, this study focuses on industrial Cu(In,Ga)(S,Se) 2 absorbers that also contain sulfur at the surface. We find that the KF-PDT removes surface adsorbates and oxides and also observe a change in the S/Se ratio. Furthermore, the KF-PDT leads to a Cu reduction at the surface but to a much lower degree than the strongly Cu-depleted or even Cu-free surfacesmore » reported for (non-industrial) sulfur-free Cu(In,Ga)Se 2 absorbers. Furthermore, the valence band maximum at the surface is found at a lower energy compared to the untreated absorber, and the conduction band minimum is found at a higher energy, overall revealing a widening of the bandgap in the surface region.« less

KF post-deposition treatment of industrial Cu(In, Ga)(S, Se) 2 thin-film surfaces: Modifying the chemical and electronic structure

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

Mezher, Michelle; Mansfield, Lorelle M.; Horsley, Kimberly

The chemical and electronic structures of industrial chalcopyrite photovoltaic absorbers after KF post-deposition treatment (KF-PDT) are investigated using electron spectroscopies to probe the occupied and unoccupied electronic states. In contrast to a variety of recent publications on the impact of KF-PDT, this study focuses on industrial Cu(In,Ga)(S,Se) 2 absorbers that also contain sulfur at the surface. We find that the KF-PDT removes surface adsorbates and oxides and also observe a change in the S/Se ratio. Furthermore, the KF-PDT leads to a Cu reduction at the surface but to a much lower degree than the strongly Cu-depleted or even Cu-free surfacesmore » reported for (non-industrial) sulfur-free Cu(In,Ga)Se 2 absorbers. Furthermore, the valence band maximum at the surface is found at a lower energy compared to the untreated absorber, and the conduction band minimum is found at a higher energy, overall revealing a widening of the bandgap in the surface region.« less

Multi-scale modelling to relate beryllium surface temperature, deuterium concentration and erosion in fusion reactor environment

DOE PAGES

Safi, E.; Valles, G.; Lasa, A.; ...

2017-03-27

Beryllium (Be) has been chosen as the plasma-facing material for the main wall of ITER, the next generation fusion reactor. Identifying the key parameters that determine Be erosion under reactor relevant conditions is vital to predict the ITER plasma-facing component lifetime and viability. To date, a certain prediction of Be erosion, focusing on the effect of two such parameters, surface temperature and D surface content, has not been achieved. In this paper, we develop the first multi-scale KMC-MD modeling approach for Be to provide a more accurate database for its erosion, as well as investigating parameters that affect erosion. First,more » we calculate the complex relationship between surface temperature and D concentration precisely by simulating the time evolution of the system using an object kinetic Monte Carlo (OKMC) technique. These simulations provide a D surface concentration profile for any surface temperature and incoming D energy. We then describe how this profile can be implemented as a starting configuration in molecular dynamics (MD) simulations. We finally use MD simulations to investigate the effect of temperature (300–800 K) and impact energy (10–200 eV) on the erosion of Be due to D plasma irradiations. The results reveal a strong dependency of the D surface content on temperature. Increasing the surface temperature leads to a lower D concentration at the surface, because of the tendency of D atoms to avoid being accommodated in a vacancy, and de-trapping from impurity sites diffuse fast toward bulk. At the next step, total and molecular Be erosion yields due to D irradiations are analyzed using MD simulations. The results show a strong dependency of erosion yields on surface temperature and incoming ion energy. The total Be erosion yield increases with temperature for impact energies up to 100 eV. However, increasing temperature and impact energy results in a lower fraction of Be atoms being sputtered as BeD molecules due to the lower D surface concentrations at higher temperatures. Finally, these findings correlate well with different experiments performed at JET and PISCES-B devices.« less

Multi-scale modelling to relate beryllium surface temperature, deuterium concentration and erosion in fusion reactor environment

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

Safi, E.; Valles, G.; Lasa, A.

Beryllium (Be) has been chosen as the plasma-facing material for the main wall of ITER, the next generation fusion reactor. Identifying the key parameters that determine Be erosion under reactor relevant conditions is vital to predict the ITER plasma-facing component lifetime and viability. To date, a certain prediction of Be erosion, focusing on the effect of two such parameters, surface temperature and D surface content, has not been achieved. In this paper, we develop the first multi-scale KMC-MD modeling approach for Be to provide a more accurate database for its erosion, as well as investigating parameters that affect erosion. First,more » we calculate the complex relationship between surface temperature and D concentration precisely by simulating the time evolution of the system using an object kinetic Monte Carlo (OKMC) technique. These simulations provide a D surface concentration profile for any surface temperature and incoming D energy. We then describe how this profile can be implemented as a starting configuration in molecular dynamics (MD) simulations. We finally use MD simulations to investigate the effect of temperature (300–800 K) and impact energy (10–200 eV) on the erosion of Be due to D plasma irradiations. The results reveal a strong dependency of the D surface content on temperature. Increasing the surface temperature leads to a lower D concentration at the surface, because of the tendency of D atoms to avoid being accommodated in a vacancy, and de-trapping from impurity sites diffuse fast toward bulk. At the next step, total and molecular Be erosion yields due to D irradiations are analyzed using MD simulations. The results show a strong dependency of erosion yields on surface temperature and incoming ion energy. The total Be erosion yield increases with temperature for impact energies up to 100 eV. However, increasing temperature and impact energy results in a lower fraction of Be atoms being sputtered as BeD molecules due to the lower D surface concentrations at higher temperatures. Finally, these findings correlate well with different experiments performed at JET and PISCES-B devices.« less

Multi-scale modelling to relate beryllium surface temperature, deuterium concentration and erosion in fusion reactor environment

NASA Astrophysics Data System (ADS)

Safi, E.; Valles, G.; Lasa, A.; Nordlund, K.

2017-05-01

Beryllium (Be) has been chosen as the plasma-facing material for the main wall of ITER, the next generation fusion reactor. Identifying the key parameters that determine Be erosion under reactor relevant conditions is vital to predict the ITER plasma-facing component lifetime and viability. To date, a certain prediction of Be erosion, focusing on the effect of two such parameters, surface temperature and D surface content, has not been achieved. In this work, we develop the first multi-scale KMC-MD modeling approach for Be to provide a more accurate database for its erosion, as well as investigating parameters that affect erosion. First, we calculate the complex relationship between surface temperature and D concentration precisely by simulating the time evolution of the system using an object kinetic Monte Carlo (OKMC) technique. These simulations provide a D surface concentration profile for any surface temperature and incoming D energy. We then describe how this profile can be implemented as a starting configuration in molecular dynamics (MD) simulations. We finally use MD simulations to investigate the effect of temperature (300-800 K) and impact energy (10-200 eV) on the erosion of Be due to D plasma irradiations. The results reveal a strong dependency of the D surface content on temperature. Increasing the surface temperature leads to a lower D concentration at the surface, because of the tendency of D atoms to avoid being accommodated in a vacancy, and de-trapping from impurity sites diffuse fast toward bulk. At the next step, total and molecular Be erosion yields due to D irradiations are analyzed using MD simulations. The results show a strong dependency of erosion yields on surface temperature and incoming ion energy. The total Be erosion yield increases with temperature for impact energies up to 100 eV. However, increasing temperature and impact energy results in a lower fraction of Be atoms being sputtered as BeD molecules due to the lower D surface concentrations at higher temperatures. These findings correlate well with different experiments performed at JET and PISCES-B devices.

Surface pretreatment of plastics with an atmospheric pressure plasma jet - Influence of generator power and kinematics

NASA Astrophysics Data System (ADS)

Moritzer, E.; Leister, C.

2014-05-01

The industrial use of atmospheric pressure plasmas in the plastics processing industry has increased significantly in recent years. Users of this treatment process have the possibility to influence the target values (e.g. bond strength or surface energy) with the help of kinematic and electrical parameters. Until now, systematic procedures have been used with which the parameters can be adapted to the process or product requirements but only by very time-consuming methods. For this reason, the relationship between influencing values and target values will be examined based on the example of a pretreatment in the bonding process with the help of statistical experimental design. Because of the large number of parameters involved, the analysis is restricted to the kinematic and electrical parameters. In the experimental tests, the following factors are taken as parameters: gap between nozzle and substrate, treatment velocity (kinematic data), voltage and duty cycle (electrical data). The statistical evaluation shows significant relationships between the parameters and surface energy in the case of polypropylene. An increase in the voltage and duty cycle increases the polar proportion of the surface energy, while a larger gap and higher velocity leads to lower energy levels. The bond strength of the overlapping bond is also significantly influenced by the voltage, velocity and gap. The direction of their effects is identical with those of the surface energy. In addition to the kinematic influences of the motion of an atmospheric pressure plasma jet, it is therefore especially important that the parameters for the plasma production are taken into account when designing the pretreatment processes.

ExoMol molecular line lists XIX: high-accuracy computed hot line lists for H218O and H217O

NASA Astrophysics Data System (ADS)

Polyansky, Oleg L.; Kyuberis, Aleksandra A.; Lodi, Lorenzo; Tennyson, Jonathan; Yurchenko, Sergei N.; Ovsyannikov, Roman I.; Zobov, Nikolai F.

2017-04-01

Hot line lists for two isotopologues of water, H218O and H217O, are presented. The calculations employ newly constructed potential energy surfaces (PES), which take advantage of a novel method for using the large set of experimental energy levels for H216O to give high-quality predictions for H218O and H217O. This procedure greatly extends the energy range for which a PES can be accurately determined, allowing an accurate prediction of higher lying energy levels than are currently known from direct laboratory measurements. This PES is combined with a high-accuracy, ab initio dipole moment surface of water in the computation of all energy levels, transition frequencies and associated Einstein A coefficients for states with rotational excitation up to J = 50 and energies up to 30 000 cm-1. The resulting HotWat78 line lists complement the well-used BT2 H216O line list. Full line lists are made available online as Supporting Information and at www.exomol.com.

Characterization of p-Type CdTe Electrodes in Acetonitrile/Electrolyte Solutions. Nearly Ideal Behavior from Reductive Surface Pretreatments.

DTIC Science & Technology

1983-06-30

using Ag conductive palnt and the entire assembly was mounted in glass tubing with ordinary epoxy leaving only the front crystal face, ...energy set, several eV higher than either Te2- or Teo (as measured for sputtered CdTe and Te, respectively) is assigned to TeO2 , the lowest stable...binding energy reported for TeO2 (575.9 eV). 33 The lower binding energy set of bands, lying midway between Teo and Te2 - , results from both Teo and

Molecular-dynamics simulations of energetic C{sub 60} impacts on (2x1)-(100) silicon

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

Hu, Xiaoyuan; Albe, Karsten; Averback, Robert S.

2000-07-01

Single impacts of energetic C{sub 60} clusters on (2x1)-(100) silicon substrates are studied by molecular-dynamics simulations. The role of impact energies and internal cluster energy are investigated in detail. Six different energy regimes can be identified at the end of the ballistic phase: At thermal energies below 20 eV the fullerene cages undergo elastic deformation, while impinging on the surface, and are mostly chemisorpted on top of the (2x1)-dimer rows. Between 20 and 100 eV the cage structure is preserved after the collision, but the cluster comes to rest within a few monolayers of the silicon surface. At energies ofmore » 100-500 eV the cluster partially decomposes and small coherent carbon caps are embedded in the surface. At higher energies up to 1.5 keV complete decomposition of the fullerene cluster occurs and an amorphous zone is formed in the subsurface area. At energies greater than approximately 1.5 keV craters form and above 6 keV sputtering becomes significant. In all cases the substrate temperature is of minor influence on the final result, but the projectile temperature is important for impacts at lower energies (<1.5 keV). For high energy impacts the ballistics resemble that of single atom impacts. Nearly 1:1 stoichiometry is obtained for impact energies around 1 keV. These results reveal an interesting possibility for controlled implantation of C in Si at high local concentrations, which might allow the formation of silicon carbide. (c) 2000 American Institute of Physics.« less

Numerical Modeling of High Irradiance Electromagnetic Beam Effects on Composite and Polymer Materials

DTIC Science & Technology

2013-05-10

propelled away from the surface as a jet due to their rapid production [19]. Higher energy UV radiation produced by excimer lasers has the required...5) ∑ ∑ ( ) (6) Pan determined that the shape (usually elliptical ) of an HAZ in a UD...radii of an elliptical HAZ in the parallel and perpendicular to fiber directions. In UD composites the HAZ is elliptical because of the higher

Nanowire modified carbon fibers for enhanced electrical energy storage

NASA Astrophysics Data System (ADS)

Shuvo, Mohammad Arif Ishtiaque; (Bill) Tseng, Tzu-Liang; Ashiqur Rahaman Khan, Md.; Karim, Hasanul; Morton, Philip; Delfin, Diego; Lin, Yirong

2013-09-01

The study of electrochemical super-capacitors has become one of the most attractive topics in both academia and industry as energy storage devices because of their high power density, long life cycles, and high charge/discharge efficiency. Recently, there has been increasing interest in the development of multifunctional structural energy storage devices such as structural super-capacitors for applications in aerospace, automobiles, and portable electronics. These multifunctional structural super-capacitors provide structures combining energy storage and load bearing functionalities, leading to material systems with reduced volume and/or weight. Due to their superior materials properties, carbon fiber composites have been widely used in structural applications for aerospace and automotive industries. Besides, carbon fiber has good electrical conductivity which will provide lower equivalent series resistance; therefore, it can be an excellent candidate for structural energy storage applications. Hence, this paper is focused on performing a pilot study for using nanowire/carbon fiber hybrids as building materials for structural energy storage materials; aiming at enhancing the charge/discharge rate and energy density. This hybrid material combines the high specific surface area of carbon fiber and pseudo-capacitive effect of metal oxide nanowires, which were grown hydrothermally in an aligned fashion on carbon fibers. The aligned nanowire array could provide a higher specific surface area that leads to high electrode-electrolyte contact area thus fast ion diffusion rates. Scanning Electron Microscopy and X-Ray Diffraction measurements are used for the initial characterization of this nanowire/carbon fiber hybrid material system. Electrochemical testing is performed using a potentio-galvanostat. The results show that gold sputtered nanowire carbon fiber hybrid provides 65.9% higher energy density than bare carbon fiber cloth as super-capacitor.

Review of Anti-Icing/Ice Release Systems

DTIC Science & Technology

2014-01-29

be superhydrophobic and tend to be fragile, Figure 3. Note if the water completely wets the surface then the adhesion energy can be much higher due...to the increase in surface area. γSV γLV γSL θ 3 Figure 3: Water drops on a superhydrophobic coating [11]. Freezing of a drop... Superhydrophobic coatings. • Other: Phase change materials that change shape/volume may reduce the adhesive strength of the ice-coating bond. 4

Programmable diffractive optic for multi-beam processing: applications and limitations

NASA Astrophysics Data System (ADS)

Gretzki, Patrick; Gillner, Arnold

2017-08-01

In the field of laser ablation, especially in the field of micro-structuring, the current challenge is the improvement of productivity. While many applications, e.g. surface fictionalization and structuring, drilling and thin film ablation, use relatively low pulse energies, industrial laser sources provide considerably higher average powers and pulse energies. The main challenge consist of the effective energy distribution and depositions. There are essential two complementary approaches for the up-scaling of (ultra) short pulse laser processes: Higher repetition frequency or higher pulse energies. Using lasers with high repetition rates in the MHz region can cause thermal issues like overheating, melt production and low ablation quality. In this paper we pursuit the second approach by using diffractive optics for parallel processing. We will discuss, which technologies can be used and which applications will benefit from the multi-beam approach and which increase in productivity can be expected. Additionally we will show, which quality attributes can be used to rate the performance of a diffractive optic and and which limitations and restrictions this technology has.

Sequential ultrasound and low-temperature thermal pretreatment: Process optimization and influence on sewage sludge solubilization, enzyme activity and anaerobic digestion.

PubMed

Neumann, Patricio; González, Zenón; Vidal, Gladys

2017-06-01

The influence of sequential ultrasound and low-temperature (55°C) thermal pretreatment on sewage sludge solubilization, enzyme activity and anaerobic digestion was assessed. The pretreatment led to significant increases of 427-1030% and 230-674% in the soluble concentrations of carbohydrates and proteins, respectively, and 1.6-4.3 times higher enzymatic activities in the soluble phase of the sludge. Optimal conditions for chemical oxygen demand solubilization were determined at 59.3kg/L total solids (TS) concentration, 30,500kJ/kg TS specific energy and 13h thermal treatment time using response surface methodology. The methane yield after pretreatment increased up to 50% compared with the raw sewage sludge, whereas the maximum methane production rate was 1.3-1.8 times higher. An energy assessment showed that the increased methane yield compensated for energy consumption only under conditions where 500kJ/kg TS specific energy was used for ultrasound, with up to 24% higher electricity recovery. Copyright © 2017 Elsevier Ltd. All rights reserved.

Measurement of Photoelectron Emission Using Vacuum Ultraviolet Ray Irradiation

NASA Astrophysics Data System (ADS)

Okamura, Shugo; Iwao, Toru; Yumoto, Motoshige; Miyake, Hiroaki; Nitta, Kumi

2009-01-01

Satellites have come to play many roles depending on their purpose, including communication, weather observation, astronomy observation, and space development. A satellite requires long life and high reliability in such a situation. However, at an altitude of several hundred kilometers, atomic oxygen (AO) is a destructive factor. With density of about 1015 atoms/m3, AO also has high reactivity. As the satellite collides with AO, surface materials of the satellite are degraded, engendering surface roughness and oxidation. Accordingly, it is necessary to monitor the surface conditions. In this study, photoemission characteristics of several materials, such as metals, glasses, and polymers are measured using a deuterium lamp and band pass filters. The threshold energy for photoemission and the quantum efficiency were evaluated from those measurements. Consequently, for the investigated materials the threshold energies for photoelectron emission were found to be 4.9-5.7 eV. The quantum efficiency of metals is about 100 times higher than that of other samples. The quantum efficiency of PS that includes a benzene ring is several times higher than that of either PP or PTFE, suggesting that deteriorated materials emit large amounts of photoelectrons.

Dehydrogenation involved Coulomb explosion of molecular C2H4FBr in an intense laser field

NASA Astrophysics Data System (ADS)

Pei, Minjie; Yang, Yan; Zhang, Jian; Sun, Zhenrong

2018-04-01

The dissociative double ionization (DDI) of molecular 1-fluo-2-bromoethane (FBE) in an intense laser field has been investigated by dc-slice imaging technology. The DDI channels involved with dehydrogenation are revealed and it's believed both the charge distribution and the bound character of real potential energy surfaces of parent ions play important roles in the dissociation process. The relationship between the potential energy surfaces of the precursor species and the photofragment ejection angles are also discussed and analyzed. Furthermore, the competition between the DDI channels has been studied and the Csbnd C bond cleavages dominate the DDI process at relative higher laser intensity.

Method for forming a cell separator for use in bipolar-stack energy storage devices

DOEpatents

Mayer, Steven T.; Feikert, John H.; Kaschmitter, James L.; Pekala, Richard W.

1994-01-01

An improved multi-cell electrochemical energy storage device, such as a battery, fuel cell, or double layer capacitor using a cell separator which allows cells to be stacked and interconnected with low electrical resistance and high reliability while maximizing packaging efficiency. By adding repeating cells, higher voltages can be obtained. The cell separator is formed by applying an organic adhesive on opposing surfaces of adjacent carbon electrodes or surfaces of aerogel electrodes of a pair of adjacent cells prior to or after pyrolysis thereof to form carbon aerogel electrodes. The cell separator is electronically conductive, but ionically isolating, preventing an electrolytic conduction path between adjacent cells in the stack.

Cell separator for use in bipolar-stack energy storage devices

DOEpatents

Mayer, S.T.; Feikert, J.H.; Kachmitter, J.L.; Pekala, R.W.

1995-02-28

An improved multi-cell electrochemical energy storage device is described, such as a battery, fuel cell, or double layer capacitor using a cell separator which allows cells to be stacked and interconnected with low electrical resistance and high reliability while maximizing packaging efficiency. By adding repeating cells, higher voltages can be obtained. The cell separator is formed by applying an organic adhesive on opposing surfaces of adjacent carbon electrodes or surfaces of aerogel electrodes of a pair of adjacent cells prior to or after pyrolysis thereof to form carbon aerogel electrodes. The cell separator is electronically conductive, but ionically isolating, preventing an electrolytic conduction path between adjacent cells in the stack. 2 figs.

Method for forming a cell separator for use in bipolar-stack energy storage devices

DOEpatents

Mayer, S.T.; Feikert, J.H.; Kaschmitter, J.L.; Pekala, R.W.

1994-08-09

An improved multi-cell electrochemical energy storage device, such as a battery, fuel cell, or double layer capacitor using a cell separator which allows cells to be stacked and interconnected with low electrical resistance and high reliability while maximizing packaging efficiency. By adding repeating cells, higher voltages can be obtained. The cell separator is formed by applying an organic adhesive on opposing surfaces of adjacent carbon electrodes or surfaces of aerogel electrodes of a pair of adjacent cells prior to or after pyrolysis thereof to form carbon aerogel electrodes. The cell separator is electronically conductive, but ionically isolating, preventing an electrolytic conduction path between adjacent cells in the stack. 2 figs.

AN EFFICIENT HIGHER-ORDER FAST MULTIPOLE BOUNDARY ELEMENT SOLUTION FOR POISSON-BOLTZMANN BASED MOLECULAR ELECTROSTATICS

PubMed Central

Bajaj, Chandrajit; Chen, Shun-Chuan; Rand, Alexander

2011-01-01

In order to compute polarization energy of biomolecules, we describe a boundary element approach to solving the linearized Poisson-Boltzmann equation. Our approach combines several important features including the derivative boundary formulation of the problem and a smooth approximation of the molecular surface based on the algebraic spline molecular surface. State of the art software for numerical linear algebra and the kernel independent fast multipole method is used for both simplicity and efficiency of our implementation. We perform a variety of computational experiments, testing our method on a number of actual proteins involved in molecular docking and demonstrating the effectiveness of our solver for computing molecular polarization energy. PMID:21660123

Design guidelines for assessing and controlling spacecraft charging effects

NASA Technical Reports Server (NTRS)

Purvis, C. K.; Garrett, H. B.; Whittlesey, A. C.; Stevens, N. J.

1984-01-01

The need for uniform criteria, or guidelines, to be used in all phases of spacecraft design is discussed. Guidelines were developed for the control of absolute and differential charging of spacecraft surfaces by the lower energy space charged particle environment. Interior charging due to higher energy particles is not considered. A guide to good design practices for assessing and controlling charging effects is presented. Uniform design practices for all space vehicles are outlined.

Design guidelines for assessing and controlling spacecraft charging effects

NASA Technical Reports Server (NTRS)

Purvis, C. K.; Garrett, H. B.; Whittlesey, A.; Stevens, N. J.

1985-01-01

The need for uniform criteria, or guidelines, to be used in all phases of spacecraft design is discussed. Guidelines were developed for the control of absolute and differential charging of spacecraft surfaces by the lower energy space charged particle environment. Interior charging due to higher energy particles is not considered. A guide to good design practices for assessing and controlling charging effects is presented. Uniform design practices for all space vehicles are outlined.

SURVIVAL DEPTH OF ORGANICS IN ICES UNDER LOW-ENERGY ELECTRON RADIATION ({<=}2 keV)

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

Barnett, Irene Li; Lignell, Antti; Gudipati, Murthy S., E-mail: gudipati@jpl.nasa.gov

2012-03-01

Icy surfaces in our solar system are continually modified and sputtered with electrons, ions, and photons from solar wind, cosmic rays, and local magnetospheres in the cases of Jovian and Saturnian satellites. In addition to their prevalence, electrons specifically are expected to be a principal radiolytic agent on these satellites. Among energetic particles (electrons and ions), electrons penetrate by far the deepest into the ice and could cause damage to organic material of possible prebiotic and even biological importance. To determine if organic matter could survive and be detected through remote sensing or in situ explorations on these surfaces, suchmore » as water ice-rich Europa, it is important to obtain accurate data quantifying electron-induced chemistry and damage depths of organics at varying incident electron energies. Experiments reported here address the quantification issue at lower electron energies (100 eV-2 keV) through rigorous laboratory data analysis obtained using a novel methodology. A polycyclic aromatic hydrocarbon molecule, pyrene, embedded in amorphous water ice films of controlled thicknesses served as an organic probe. UV-VIS spectroscopic measurements enabled quantitative assessment of organic matter survival depths in water ice. Eight ices of various thicknesses were studied to determine damage depths more accurately. The electron damage depths were found to be linear, approximately 110 nm keV{sup -1}, in the tested range which is noticeably higher than predictions by Monte Carlo simulations by up to 100%. We conclude that computational simulations underestimate electron damage depths in the energy region {<=}2 keV. If this trend holds at higher electron energies as well, present models utilizing radiation-induced organic chemistry in icy solar system bodies need to be revisited. For interstellar ices of a few micron thicknesses, we conclude that low-energy electrons generated through photoionization processes in the interstellar medium could penetrate through ice grains significantly and trigger organic reactions several hundred nanometers deep-bulk chemistry thus competing with surface chemistry of astrophysical ice grains.« less

Heavy nuclei as thermal insulation for protoneutron stars

NASA Astrophysics Data System (ADS)

Nakazato, Ken'ichiro; Suzuki, Hideyuki; Togashi, Hajime

2018-03-01

A protoneutron star (PNS) is a newly formed compact object in a core collapse supernova. In this paper, the neutrino emission from the cooling process of a PNS is investigated using two types of nuclear equation of state (EOS). It is found that the neutrino signal is mainly determined by the high-density EOS. The neutrino luminosity and mean energy are higher and the cooling time scale is longer for the softer EOS. Meanwhile, the neutrino mean energy and the cooling time scale are also affected by the low-density EOS because of the difference in the population of heavy nuclei. Heavy nuclei have a large scattering cross section with neutrinos owing to the coherent effects and act as thermal insulation near the surface of a PNS. The neutrino mean energy is higher and the cooling time scale is longer for an EOS with a large symmetry energy at low densities, namely a small density derivative coefficient of the symmetry energy, L .

Radiative Energy Budgets of Phototrophic Surface-Associated Microbial Communities and their Photosynthetic Efficiency Under Diffuse and Collimated Light

PubMed Central

Lichtenberg, Mads; Brodersen, Kasper E.; Kühl, Michael

2017-01-01

We investigated the radiative energy budgets of a heterogeneous photosynthetic coral reef sediment and a compact uniform cyanobacterial biofilm on top of coastal sediment. By combining electrochemical, thermocouple and fiber-optic microsensor measurements of O2, temperature and light, we could calculate the proportion of the absorbed light energy that was either dissipated as heat or conserved by photosynthesis. We show, across a range of different incident light regimes, that such radiative energy budgets are highly dominated by heat dissipation constituting up to 99.5% of the absorbed light energy. Highest photosynthetic energy conservation efficiency was found in the coral sediment under low light conditions and amounted to 18.1% of the absorbed light energy. Additionally, the effect of light directionality, i.e., diffuse or collimated light, on energy conversion efficiency was tested on the two surface-associated systems. The effects of light directionality on the radiative energy budgets of these phototrophic communities were not unanimous but, resulted in local spatial differences in heat-transfer, gross photosynthesis, and light distribution. The light acclimation index, Ek, i.e., the irradiance at the onset of saturation of photosynthesis, was >2 times higher in the coral sediment compared to the biofilm and changed the pattern of photosynthetic energy conservation under light-limiting conditions. At moderate to high incident irradiances, the photosynthetic conservation of absorbed energy was highest in collimated light; a tendency that changed in the biofilm under sub-saturating incident irradiances, where higher photosynthetic efficiencies were observed under diffuse light. The aim was to investigate how the physical structure and light propagation affected energy budgets and light utilization efficiencies in loosely organized vs. compact phototrophic sediment under diffuse and collimated light. Our results suggest that the optical properties and the structural organization of phytoelements are important traits affecting the photosynthetic efficiency of biofilms and sediments. PMID:28400749

Radiative Energy Budgets of Phototrophic Surface-Associated Microbial Communities and their Photosynthetic Efficiency Under Diffuse and Collimated Light.

PubMed

Lichtenberg, Mads; Brodersen, Kasper E; Kühl, Michael

2017-01-01

We investigated the radiative energy budgets of a heterogeneous photosynthetic coral reef sediment and a compact uniform cyanobacterial biofilm on top of coastal sediment. By combining electrochemical, thermocouple and fiber-optic microsensor measurements of O 2 , temperature and light, we could calculate the proportion of the absorbed light energy that was either dissipated as heat or conserved by photosynthesis. We show, across a range of different incident light regimes, that such radiative energy budgets are highly dominated by heat dissipation constituting up to 99.5% of the absorbed light energy. Highest photosynthetic energy conservation efficiency was found in the coral sediment under low light conditions and amounted to 18.1% of the absorbed light energy. Additionally, the effect of light directionality, i.e., diffuse or collimated light, on energy conversion efficiency was tested on the two surface-associated systems. The effects of light directionality on the radiative energy budgets of these phototrophic communities were not unanimous but, resulted in local spatial differences in heat-transfer, gross photosynthesis, and light distribution. The light acclimation index, E k , i.e., the irradiance at the onset of saturation of photosynthesis, was >2 times higher in the coral sediment compared to the biofilm and changed the pattern of photosynthetic energy conservation under light-limiting conditions. At moderate to high incident irradiances, the photosynthetic conservation of absorbed energy was highest in collimated light; a tendency that changed in the biofilm under sub-saturating incident irradiances, where higher photosynthetic efficiencies were observed under diffuse light. The aim was to investigate how the physical structure and light propagation affected energy budgets and light utilization efficiencies in loosely organized vs. compact phototrophic sediment under diffuse and collimated light. Our results suggest that the optical properties and the structural organization of phytoelements are important traits affecting the photosynthetic efficiency of biofilms and sediments.

Stability, surface features, and atom leaching of palladium nanoparticles: toward prediction of catalytic functionality.

PubMed

Ramezani-Dakhel, Hadi; Mirau, Peter A; Naik, Rajesh R; Knecht, Marc R; Heinz, Hendrik

2013-04-21

Surfactant-stabilized metal nanoparticles have shown promise as catalysts although specific surface features and their influence on catalytic performance have not been well understood. We quantify the thermodynamic stability, the facet composition of the surface, and distinct atom types that affect rates of atom leaching for a series of twenty near-spherical Pd nanoparticles of 1.8 to 3.1 nm size using computational models. Cohesive energies indicate higher stability of certain particles that feature an approximate 60/20/20 ratio of {111}, {100}, and {110} facets while less stable particles exhibit widely variable facet composition. Unique patterns of atom types on the surface cause apparent differences in binding energies and changes in reactivity. Estimates of the relative rate of atom leaching as a function of particle size were obtained by the summation of Boltzmann-weighted binding energies over all surface atoms. Computed leaching rates are in good qualitative correlation with the measured catalytic activity of peptide-stabilized Pd nanoparticles of the same shape and size in Stille coupling reactions. The agreement supports rate-controlling contributions by atom leaching in the presence of reactive substrates. The computational approach provides a pathway to estimate the catalytic activity of metal nanostructures of engineered shape and size, and possible further refinements are described.

Wave processes in dusty plasma near the Moon’s surface

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

Morozova, T. I.; Kopnin, S. I.; Popel, S. I., E-mail: popel@iki.rssi.ru

2015-10-15

A plasma—dust system in the near-surface layer on the illuminated side of the Moon is described. The system involves photoelectrons, solar-wind electrons and ions, neutrals, and charged dust grains. Linear and nonlinear waves in the plasma near the Moon’s surface are discussed. It is noticed that the velocity distribution of photoelectrons can be represented as a superposition of two distribution functions characterized by different electron temperatures: lower energy electrons are knocked out of lunar regolith by photons with energies close to the work function of regolith, whereas higher energy electrons are knocked out by photons corresponding to the peak atmore » 10.2 eV in the solar radiation spectrum. The anisotropy of the electron velocity distribution function is distorted due to the solar wind motion with respect to photoelectrons and dust grains, which leads to the development of instability and excitation of high-frequency oscillations with frequencies in the range of Langmuir and electromagnetic waves. In addition, dust acoustic waves can be excited, e.g., near the lunar terminator. Solutions in the form of dust acoustic solitons corresponding to the parameters of the dust—plasma system in the near-surface layer of the illuminated Moon’s surface are found. Ranges of possible Mach numbers and soliton amplitudes are determined.« less

Adsorption energy distribution of carbon tetrachloride on carbon nanofiber arrays prepared by template synthesis

NASA Astrophysics Data System (ADS)

Wu, Chi-Hsin; Shr, Jin-Fang; Wu, Chu-Fu; Hsieh, Chien-Te

2008-02-01

The influence of pore size distribution on adsorption energy distributions (AEDs) of aligned carbon nanofiber (CNF) arrays in vapor phase was conducted in the present study. A template-assisted synthesis was employed to fabricate aligned CNF arrays with different pore size distributions (PSDs). Adsorption isotherms of CCl 4 onto the CNF arrays were investigated within an entire pressure of 0.05-0.18 atm at 30 °C. The adsorptive surface coverage was found to decrease with the average pore size, indicating the presence of heterogeneity for gas adsorption. An AED model was postulated to describe the heterogeneous surface consisting of numerous surface pitchwises that obey a localized Langmuir model. It was found that all CNF arrays exhibit a similar Gaussian-type AED, in where the peak adsorption energy shifts to a higher energy with decreasing the pore size of CNFs. This finding can be ascribed to a fact that micropores are major providers of adsorption sites, whereas in mesopores only weaker adsorption is observed, thus resulting in the shift of energy distribution. An excellent prediction to the adsorption isotherms of CCl 4 by the AED model indicates that the PSD of CNFs acts a crucial factor in affecting the adsorptive coverage.

Dimethyl Methylphosphonate Adsorption Capacities and Desorption Energies on Ordered Mesoporous Carbons.

PubMed

Huynh, Kim; Holdren, Scott; Hu, Junkai; Wang, Luning; Zachariah, Michael R; Eichhorn, Bryan W

2017-11-22

In this study, we determine effective adsorption capacities and desorption energies for DMMP with highly ordered mesoporous carbons (OMCs), 1D cylindrical FDU-15, 3D hexagonal CMK-3, 3D bicontinuous CMK-8, and as a reference, microporous BPL carbon. After exposure to DMMP vapor at room temperature for approximately 70 and 800 h, the adsorption capacity of DMMP for each OMC was generally proportional to the total surface area and pore volume, respectively. Desorption energies of DMMP were determined using a model-free isoconversional method applied to thermogravimetric analysis (TGA) data. Our experiments determined that DMMP saturated carbon will desorb any weakly bound DMMP from pores >2.4 nm at room temperature, and no DMMP will adsorb into pores smaller than 0.5 nm. The calculated desorption energies for high surface coverages, 25% DMMP desorbed from pores ≤2.4 nm, are 68-74 kJ mol -1 , which is similar to the DMMP heat of vaporization (52 kJ mol -1 ). At lower surface coverages, 80% DMMP desorbed, the DMMP desorption energies from the OMCs are 95-103 kJ mol -1 . This is overall 20-30 kJ mol -1 higher in comparison to that of BPL carbon, due to the pore size and diffusion through different porous networks.

Ultraviolet Thomson Scattering from Direct-Drive Coronal Plasmas in Multilayer Targets

NASA Astrophysics Data System (ADS)

Henchen, R. J.; Goncharov, V. N.; Michel, D. T.; Follett, R. K.; Katz, J.; Froula, D. H.

2014-10-01

Ultraviolet (λ4 ω = 263 nm) Thomson scattering (TS) was used to probe ion-acoustic waves (IAW's) and electron plasma waves (EPW's) from direct-drive coronal plasmas. Fifty-nine drive beams (λ3 ω = 351 nm) illuminate a spherical target with a radius of ~ 860 μ m. A series of experiments studied the effect of higher electron temperature near the 3 ω quarter-critical surface (~ 2 . 5 ×1021 cm-3) on laser-plasma interactions resulting from a Si layer in the target. Electron temperatures and densities were measured from 150 to 400 μm from the initial target surface. Standard CH shells were compared to two-layered shells of CH and Si and three-layered shells of CH, Si, and CH. These multilayer targets have less hot-electron energy than standard CH shells as a result of higher electron temperature in the coronal plasmas. This material is based upon work supported by the Department of Energy National Nuclear Security Administration under Award Number DE-NA0001944.

Distributed modeling of surface solar radiation based on aerosol optical depth and sunshine duration in China

NASA Astrophysics Data System (ADS)

Zeng, Xiaofan; Zhao, Na; Ma, Yue

2018-02-01

Surface solar radiation, as a major component of energy balance, is an important driving condition for nutrient and energy cycle in the Earth system. The spatial distribution of total solar radiation at 10 km×10 km resolution in China was simulated with Aerosol Optical Depth (AOD) data from remote sensing and observing sunshine hours data from ground meteorological stations based on Geographic Information System (GIS). The results showed that the solar radiation was significantly different in the country, and affected by both sunshine hours and AOD. Sunshine hours are higher in the Northwest than that in the Northeast, but solar radiation is lower because of the higher AOD, especially in autumn and winter. It was suggested that the calculation accuracy of solar radiation was limited if just based on sunshine hours, and AOD can be considered as the influencing factor which would help to improve the simulation accuracy of the total solar radiation and realize the solar radiation distributed simulation.

Pyrolysis polygeneration of poplar wood: Effect of heating rate and pyrolysis temperature.

PubMed

Chen, Dengyu; Li, Yanjun; Cen, Kehui; Luo, Min; Li, Hongyan; Lu, Bin

2016-10-01

The pyrolysis of poplar wood were comprehensively investigated at different pyrolysis temperatures (400, 450, 500, 550, and 600°C) and at different heating rates (10, 30, and 50°C/min). The results showed that BET surface area of biochar, the HHV of non-condensable gas and bio-oil reached the maximum values of 411.06m(2)/g, 14.56MJ/m(3), and 14.39MJ/kg, under the condition of 600°C and 30°C/min, 600°C and 50°C/min, and 550°C and 50°C/min, respectively. It was conducive to obtain high mass and energy yield of bio-oil at 500°C and higher heating rate, while lower pyrolysis temperature and heating rate contributed towards obtaining both higher mass yield and energy yield of biochar. However, higher pyrolysis temperature and heating rate contributed to obtain both higher mass yield and energy yield of the non-condensable gas. In general, compared to the heating rate, the pyrolysis temperature had more effect on the product properties. Copyright © 2016 Elsevier Ltd. All rights reserved.

Effect of Electronic Excitation on Hydrogen Atom Transfer (Tautomerization) Reactions for the DNA Base Adenine

NASA Technical Reports Server (NTRS)

Chaban, Galina M.; Salter, Latasha M.; Kwak, Dochan (Technical Monitor)

2002-01-01

Geometrical structures and energetic properties for four different tautomers of adenine are calculated in this study, using multi-configurational wave functions. Both the ground and the lowest single excited state potential energy surface are studied. The energetic order of the tautomers on the ground state potential surface is 9H less than 7H less than 3H less than 1H, while on the excited state surface this order is found to be different: 3H less than 1H less than 9H less than 7H. Minimum energy reaction paths are obtained for hydrogen atom transfer (9 yields 3 tautomerization) reactions in the ground and the lowest excited electronic state. It is found that the barrier heights and the shapes of the reaction paths are different for the ground and the excited electronic state, suggesting that the probability of such tautomerization reaction is higher on the excited state potential energy surface. The barrier for this reaction in the excited state may become very low in the presence of water or other polar solvent molecules, and therefore such tautomerization reaction may play an important role in the solution phase photochemistry of adenine.

Crystal Structures, Surface Stability, and Water Adsorption Energies of La-Bastnäsite via Density Functional Theory and Experimental Studies

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

Srinivasan, Sriram Goverapet; Shivaramaiah, Radha; Kent, Paul R. C.

2016-07-11

Bastnasite is a fluoro-carbonate mineral that is the largest source of rare earth elements such as Y, La and Ce. With increasing demand for REE in many emerging technologies, there is an urgent need for improving the efficiency of ore beneficiation by froth flotation. In order to design improved flotation agents that can selectively bind to the mineral surface, a fundamental understanding of the bulk and surface properties of bastnasite is essential. Density functional theory calculations using the PBEsol exchange correlation functional and the DFT-D3 dispersion correction reveal that the most stable form of La bastnsite is isomorphic to themore » structure of Ce bastnasite belonging to the P2c space group, while the Inorganic Crystal Structure Database structure in the P2m space group is ca. 11.3 kJ/mol higher in energy per LaFCO 3 formula unit. We report powder X-ray diffraction measurements on synthetic of La bastnasite to support these theoretical findings. Six different surfaces are studied by DFT, namely [100], [0001], [101], [102], [104] and [112]. Among these, the [100] surface is the most stable with a surface energy of 0.73 J/m 2 in vacuum and 0.45 J/m 2 in aqueous solution. We predicted the shape of a La bastnasite nanoparticle via thermodynamic Wulff construction to be a hexagonal prism with [100] and [0001] facets, chiseled at its ends by the [101] and [102] facets. The average surface energy of the nanoparticle in the gas phase is estimated to be 0.86 J/m 2, in good agreement with a value of 1.11 J/m 2 measured by calorimetry. The calculated adsorption energy of a water molecule varies widely with the surface plane and specific adsorption sites on a given surface. Moreover, the first layer of water molecules is predicted to adsorb strongly on the La-bastnasite surface, in agreement with water adsorption calorimetry experiments. Our work provides an important step towards a detailed atomistic understanding of the bastnasite water interface and designing collector molecules that can bind specifically to bastnasite.« less

Static black hole and vacuum energy: thin shell and incompressible fluid

NASA Astrophysics Data System (ADS)

Ho, Pei-Ming; Matsuo, Yoshinori

2018-03-01

With the back reaction of the vacuum energy-momentum tensor consistently taken into account, we study static spherically symmetric black-hole-like solutions to the semi-classical Einstein equation. The vacuum energy is assumed to be given by that of 2-dimensional massless scalar fields, as a widely used model in the literature for black holes. The solutions have no horizon. Instead, there is a local minimum in the radius. We consider thin shells as well as incompressible fluid as the matter content of the black-hole-like geometry. The geometry has several interesting features due to the back reaction of vacuum energy. In particular, Buchdahl's inequality can be violated without divergence in pressure, even if the surface is below the Schwarzschild radius. At the same time, the surface of the star can not be far below the Schwarzschild radius for a density not much higher than the Planck scale, and the proper distance from its surface to the origin can be very short even for very large Schwarzschild radius. The results also imply that, contrary to the folklore, in principle the Boulware vacuum can be physical for black holes.

The effect of activation agent on surface morphology, density and porosity of palm shell and coconut shell activated carbon

NASA Astrophysics Data System (ADS)

Leman, A. M.; Zakaria, S.; Salleh, M. N. M.; Sunar, N. M.; Feriyanto, D.; Nazri, A. A.

2017-09-01

Activated carbon (AC) has one of the promising alternative technology for filtration and adsorption process. It inexpensive material because the sources is abundant especially in Malaysia. Main purpose of this project is to develop AC by chemical activation process to improve adsorption capacity by improving porosity of AC. AC developed via carbonization using designed burner at temperature of 650°C to 850 °C and activated by Potassium Hydroxide (KOH) in 12 hour and then dried at temperature of 300°C. Characterization and analysis is conducted by Scanning Electron Microscopy (SEM) for surface morphology analysis, Energy Dispersive Spectroscopy (EDS) for composition analysis, density and porosity analysis. Results shows that uneven surface has been observed both of AC and non-AC and also AC shows higher porosity as compared to non-AC materials. Density value of raw material has lower than AC up to 11.67% and 47.54% and porosity of raw material has higher than AC up to 31.45% and 45.69% for palm shell and coconut shell AC. It can be concluded that lower density represent higher porosity of material and higher porosity indicated higher adsorption capacity as well.

Interpreting Space-Mission LET Requirements for SEGR in Power MOSFETs

NASA Technical Reports Server (NTRS)

Lauenstein, Jean-Marie; Ladbury, Ray; Goldsman, Neil; Kim, Hak; Batchelor, David; Phan, Anthony

2010-01-01

Single-event gate rupture (SEGR) is a potentially catastrophic failure mechanism of power MOSFETs biased in the off-state. In part due to the severity of-SEGR consequences and in part due to the difficulty of accurated SEGR rate estimation, SEGR mitigation me1hodologies emphasize risk avoidance, using heavy-ion accelerator testing to define safe operating conditions for a surface-incident linear energy transfer {LET). This "safe-operating area" (SOA) within which the device may be biased without experiencing SEGR is then often derated by a prescribed factor to ensure low risk of SEGR. Although research in 1996 indicated that such LET-based SEGR hardness requiremen1s could provide false assurance of safe operation unless one also considered· ion energy], most mission SEGR requirements are still specified in terms of surface-incident LET. Moreover, terrestrial SEGR tests at a given surface-incident LET are limited by the small number of ion species and energies available at heavy-ion accelerators. In comparison, the on-orbit radiation environment is composed of all of the naturally-occurring elements with peak fluxes at nearly GeV/nucleon energies. The primary objective of this study is to examine whether typical derating of high-energy heavy-ion accelerator test data bounds the risk for SEGR from higher-energy on-orbit ions with the mission LET requirement.

Comparative evaluation of surface porosities in conventional heat polymerized acrylic resin cured by water bath and microwave energy with microwavable acrylic resin cured by microwave energy

PubMed Central

Singh, Sunint; Palaskar, Jayant N.; Mittal, Sanjeev

2013-01-01

Background: Conventional heat cure poly methyl methacrylate (PMMA) is the most commonly used denture base resin despite having some short comings. Lengthy polymerization time being one of them and in order to overcome this fact microwave curing method was recommended. Unavailability of specially designed microwavable acrylic resin made it unpopular. Therefore, in this study, conventional heat cure PMMA was polymerized by microwave energy. Aim and Objectives: This study was designed to evaluate the surface porosities in PMMA cured by conventional water bath and microwave energy and compare it with microwavable acrylic resin cured by microwave energy. Materials and Methods: Wax samples were obtained by pouring molten wax into a metal mold of 25 mm × 12 mm × 3 mm dimensions. These samples were divided into three groups namely C, CM, and M. Group C denotes conventional heat cure PMMA cured by water bath method, CM denotes conventional heat cure PMMA cured by microwave energy, M denotes specially designed microwavable acrylic denture base resin cured by microwave energy. After polymerization, each sample was scanned in three pre-marked areas for surface porosities using the optical microscope. As per the literature available, this instrument is being used for the first time to measure the porosity in acrylic resin. It is a reliable method of measuring area of surface pores. Portion of the sample being scanned is displayed on the computer and with the help of software area of each pore was measured and data were analyzed. Results: Conventional heat cure PMMA samples cured by microwave energy showed maximum porosities than the samples cured by conventional water bath method and microwavable acrylic resin cured by microwave energy. Higher percentage of porosities was statistically significant, but well within the range to be clinically acceptable. Conclusion: Within the limitations of this in-vitro study, conventional heat cure PMMA can be cured by microwave energy without compromising on its property such as surface porosity. PMID:24015000

Solar selective performance of metal nitride/oxynitride based magnetron sputtered thin film coatings: a comprehensive review

NASA Astrophysics Data System (ADS)

Ibrahim, Khalil; Taha, Hatem; Mahbubur Rahman, M.; Kabir, Humayun; Jiang, Zhong-Tao

2018-03-01

Since solar-thermal collectors are considered to be the most direct way of converting solar energy into usable forms, in the last few years growing attention has been paid to the development of transition metal nitride and metal oxynitride based thin film selective surfaces for solar-thermal collectors, in order to harvest more solar energy. A solar-thermal energy system, generally, shows very high solar absorption of incident solar radiation from the solar-thermal collectors in the visible range (0.3 to 2.5 μm) and extremely low thermal losses through emission (or high reflection) in the infrared region (≥2.5 μm). The efficiency of a solar-thermal energy conversion system can be improved by the use of solar selective surfaces consisting of novel metallic nanoparticles embedded in metal nitride/oxynitride systems. In order to enhance the effectiveness of solar-thermal devices, solar selective surfaces with high thermal stability are a prerequisite. Over the years, substantial efforts have been made in the field of solar selective surfaces to attain higher solar absorptance and lower thermal emittance in high temperature (above 400 °C) applications. In this article, we review the present state-of-the-art transition metal nitride and/or oxynitride based vacuum sputtered nanostructured thin film coatings, with respect to their optical and solar selective surface applications. We have also summarized the solar selectivity data from recently published investigations, including discussion on some potential applications for these materials.

Highly Accurate Potential Energy Surface, Dipole Moment Surface, Rovibrational Energy Levels, and Infrared Line List for (32)S(16)O2 up to 8000 cm(exp -1)

NASA Technical Reports Server (NTRS)

Huang, Xinchuan; Schwenke, David W.; Lee, Timothy J.

2014-01-01

A purely ab initio potential energy surface (PES) was refined with selected (32)S(16)O2 HITRAN data. Compared to HITRAN, the root-mean-squares error (RMS) error for all J=0-80 rovibrational energy levels computed on the refined PES (denoted Ames-1) is 0.013 cm(exp -1). Combined with a CCSD(T)/aug-cc-pV(Q+d)Z dipole moment surface (DMS), an infrared (IR) line list (denoted Ames-296K) has been computed at 296K and covers up to 8,000 cm(exp -1). Compared to the HITRAN and CDMS databases, the intensity agreement for most vibrational bands is better than 85-90%. Our predictions for (34)S(16)O2 band origins, higher energy (32)S(16)O2 band origins and missing (32)S(16)O2 IR bands have been verified by most recent experiments and available HITRAN data. We conclude that the Ames-1 PES is able to predict (32/34)S(16)O2 band origins below 5500 cm(exp -1) with 0.01-0.03 cm(exp -1) uncertainties, and the Ames-296K line list provides continuous, reliable and accurate IR simulations. The Ka-dependence of both line position and line intensity errors is discussed. The line list will greatly facilitate SO2 IR spectral experimental analysis, as well as elimination of SO2 lines in high-resolution astronomical observations.

Electroadsorption Desalination with Carbon Nanotube/PAN-Based Carbon Fiber Felt Composites as Electrodes

PubMed Central

Liu, Yang; Zhou, Junbo

2014-01-01

The chemical vapor deposition method is used to prepare CNT (carbon nanotube)/PCF (PAN-based carbon fiber felt) composite electrodes in this paper, with the surface morphology of CNT/PCF composites and electroadsorption desalination performance being studied. Results show such electrode materials with three-dimensional network nanostructures having a larger specific surface area and narrower micropore distribution, with a huge number of reactive groups covering the surface. Compared with PCF electrodes, CNT/PCF can allow for a higher adsorption and desorption rate but lower energy consumption; meanwhile, under the condition of the same voltage change, the CNT/PCF electrodes are provided with a better desalination effect. The study also found that the higher the original concentration of the solution, the greater the adsorption capacity and the lower the adsorption rate. At the same time, the higher the solution's pH, the better the desalting; the smaller the ions' radius, the greater the amount of adsorption. PMID:24963504

Spectral engineering of LaF3:Ce3+ nanoparticles: The role of Ce3+ in surface sites

NASA Astrophysics Data System (ADS)

Jacobsohn, L. G.; Toncelli, A.; Sprinkle, K. B.; Kucera, C. J.; Ballato, J.

2012-04-01

Due to the high surface-to-volume ratio, luminescence centers on the surface have relative dominance in the overall spectral response of nanoparticles. The luminescence of LaF3:Ce3+ nanoparticles was investigated in the spectral and temporal domains with a particular focus on the role of Ce3+ on the surface. These nanoparticles present two luminescence bands at 4.10 eV and 4.37 eV attributed to Ce3+ transitions from the 5d level to the spin-orbit split 4f ground levels 2F5/2 and 2F7/2, in addition to a low-energy band at 3.62 eV that has been attributed to Ce3+ ions residing in perturbed sites. The growth of up to three undoped shells, ca. 0.9 nm thick each, around the core promoted a progressive enhancement of luminescence output, concomitant with an increase in the fluorescence lifetime due to the weakening of energy transfer through multipolar interaction between Ce3+ in the core and quenching defects on the surface. Also, the growth of the first shell led to a decrease in the relative intensity of the low-energy band and a 0.23 eV shift to higher energies. These results were interpreted as being due to the existence of two types of perturbed sites, one on the surface that is eliminated by the growth of the first shell, and another within the volume of the nanoparticle, similar to observations in bulk single crystals. This work demonstrates how surface engineering can affect and control the luminescence behavior of this nanomaterial.

In situ evaluation of a new silorane-based composite resin's bioadhesion properties.

PubMed

Claro-Pereira, Diogo; Sampaio-Maia, Benedita; Ferreira, Carla; Rodrigues, Andreia; Melo, Luís F; Vasconcelos, Mário R

2011-12-01

The aim of the present study was to compare, in situ, the initial dental plaque formation on a recently developed silorane-based composite resin, Filtek Silorane, and on a widely used methacrylate-based composite resin, Synergy D6, and to relate possible differences to surface free energy, hydrophobicity and type of organic matrix. Discs of Filtek Silorane and Synergy D6 were prepared and polished equally in order to attain the same surface roughness. Water, formamide and 1-bromonaphthalene contact angles were determined and the surface free energy and the hydrophobicity of the materials calculated. Two discs of each material were mounted in individual oral splints and exposed to the oral cavity of 20 participants for 4h. After this period the microbial adhesion to both materials' surface was measured by two different approaches, the DAPI staining and the plate count. Statistical analysis was performed using non-parametric tests. The surface roughness (R(a) parameter) was similar between the two materials and lower than 0.2μm. Mean water and formamide contact angles were significantly higher for Filtek Silorane, which presented significantly lower surface free energy and greater degree of hydrophobicity in comparison to Synergy D6. The bioadhesion potential evaluated by either DAPI staining or plate count did not differ between the two materials. In contrast to previous in vitro studies, the present in situ study found no statistically significant differences with respect to bacterial adhesion between Filtek Silorane and Synergy D6, despite the differences found for surface free energy and hydrophobicity. Copyright © 2011 Academy of Dental Materials. Published by Elsevier Ltd. All rights reserved.

Debye sheath mechanism at laser plasma interaction and generalization to nuclear forces and quark-gluon plasma

NASA Astrophysics Data System (ADS)

Osman, Frederick; Ghahramani, Nader; Hora, Heinrich

2005-10-01

The studies of laser ablation have lead to a new theory of nuclei, endothermic nuclei generation, and quark-gluon plasmas. The surface of ablated plasma expanding into vacuum after high power laser irradiation of targets contains an electric double layer having the thickness of the Debye length. This led to the discovery of surface tension in plasmas, and led to the internal dynamic electric fields in all inhomogeneous plasmas. The surface tension causes stabilization by short length surface wave smoothing the expanding plasma plume and to stabilization against the Rayleigh Taylor instability. Generalizing this to the degenerate electrons in a metal with the Fermi energy instead of the temperature resulted in the first quantum theory of surface tension of metals in agreement with measurements. Taking the Fermi energy in the Debye length for nucleons results in a theory of nuclei with stable confinement of protons and neutrons just at the well-known nuclear density, and the Debye lengths equal to the Hofstadter decay of the nuclear surface. Increasing the nuclear density by a factor of 10 leads to a change of the Fermi energy into its relativistic branch where no surface energy is possible and the particle mass is not defined, permitting the quark gluon plasma. Expansion of this higher density at the big bang or in super-nova results in nucleation and element generation. The Boltzmann equilibrium permits the synthesis of nuclei even in the endothermic range, however with the limit to about uranium. A relation for the magic numbers leads to a quark structure of nuclear shells that can be understood as a duality property of nuclei with respect to nucleons and quarks

Effect of dynamic surface polarization on the oxidative stability of solvents in nonaqueous Li-O 2 batteries

NASA Astrophysics Data System (ADS)

Khetan, Abhishek; Pitsch, Heinz; Viswanathan, Venkatasubramanian

2017-09-01

Polarization-induced renormalization of the frontier energy levels of interacting molecules and surfaces can cause significant shifts in the excitation and transport behavior of electrons. This phenomenon is crucial in determining the oxidative stability of nonaqueous electrolytes in high-energy density electrochemical systems such as the Li-O2 battery. On the basis of partially self-consistent first-principles Sc G W0 calculations, we systematically study how the electronic energy levels of four commonly used solvent molecules, namely, dimethylsulfoxide (DMSO), dimethoxyethane (DME), tetrahydrofuran (THF), and acetonitrile (ACN), renormalize when physisorbed on the different stable surfaces of Li2O2 , the main discharge product. Using band level alignment arguments, we propose that the difference between the solvent's highest occupied molecular orbital (HOMO) level and the surface's valence-band maximum (VBM) is a refined metric of oxidative stability. This metric and a previously used descriptor, solvent's gas phase HOMO level, agree quite well for physisorbed cases on pristine surfaces where ACN is oxidatively most stable followed by DME, THF, and DMSO. However, this effect is intrinsically linked to the surface chemistry of the solvent's interaction with the surface states and defects, and depends strongly on their nature. We conclusively show that the propensity of solvent molecules to oxidize will be significantly higher on Li2O2 surfaces with defects as compared to pristine surfaces. This suggests that the oxidative stability of a solvent is dynamic and is a strong function of surface electronic properties. Thus, while gas phase HOMO levels could be used for preliminary solvent candidate screening, a more refined picture of solvent stability requires mapping out the solvent stability as a function of the state of the surface under operating conditions.

Reaction of hydrogen with Ag(111): binding states, minimum energy paths, and kinetics.

PubMed

Montoya, Alejandro; Schlunke, Anna; Haynes, Brian S

2006-08-31

The interaction of atomic and molecular hydrogen with the Ag(111) surface is studied using periodic density functional total-energy calculations. This paper focuses on the site preference for adsorption, ordered structures, and energy barriers for H diffusion and H recombination. Chemisorbed H atoms are unstable with respect to the H(2) molecule in all adsorption sites below monolayer coverage. The three-hollow sites are energetically the most favorable for H chemisorption. The binding energy of H to the surface decreases slightly up to one monolayer, suggesting a small repulsive H-H interaction on nonadjacent sites. Subsurface and vacancy sites are energetically less favorable for H adsorption than on-top sites. Recombination of chemisorbed H atoms leads to the formation of gas-phase H(2) with no molecular chemisorbed state. Recombination is an exothermic process and occurs on the bridge site with a pronounced energy barrier. This energy barrier is significantly higher than that inferred from experimental temperature-programmed desorption (TPD) studies. However, there is significant permeability of H atoms through the recombination energy barrier at low temperatures, thus increasing the rate constant for H(2) desorption due to quantum tunneling effects, and improving the agreement between experiment and theory.

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 and Functional Properties of Nickel Titanium Adhesively Bonded Joints

NASA Astrophysics Data System (ADS)

Niccoli, F.; Alfano, M.; Bruno, L.; Furgiuele, F.; Maletta, C.

2014-07-01

In this study, adhesive joints made up of commercial NiTi sheets with shape memory capabilities are analyzed. Suitable surface pre-treatments, i.e., degreasing, sandblasting, and chemical etching, are preliminary compared in terms of surface roughness, surface energy, and substrate thinning. Results indicate that chemical etching induces marked substrate thinning without substantial gains in terms of surface roughness and free energy. Therefore, adhesive joints with degreased and sandblasted substrates are prepared and tested under both static and cyclic conditions, and damage development within the adhesive layer is monitored in situ using a CCD camera. Sandblasted specimens have a significantly higher mechanical static strength with respect to degreased ones, although they essentially fail in similar fashion, i.e., formation of microcracks followed by decohesion along the adhesive/substrate interface. In addition, the joints show a good functional response with almost complete shape memory recovery after thermo-mechanical cycling, i.e., a small accumulation of residual deformations occurs. The present results show that adhesive bonding is a viable joining technique for NiTi alloys.

Solar Storm's Radiation at Martian Orbit and Surface

NASA Image and Video Library

2017-09-29

Energetic particles from a large solar storm in September 2017 were seen both in Mars orbit and on the surface of Mars by NASA missions to the Red Planet. The horizontal axis for both parts of this graphic is the time from Sept. 10 to Sept. 15, 2017. The upper portion of this graphic shows the increase in protons in two ranges of energy levels (15- to-100 million electron volts and 80-to-220 million electron volts), as recorded by the Solar Energetic Particle instrument on NASA's on NASA's Mars Atmosphere and Volatile Evolution orbiter, or MAVEN. The lower portion shows the radiation dose on the Martian surface, in micrograys per day, as measured by the Radiation Assessment Monitor instrument on NASA' Curiosity Mars rover. Micrograys are unit of measurement for absorbed radiation dose. Note that only protons in the higher bracket of energy levels penetrate the atmosphere enough to be detected on the surface. https://photojournal.jpl.nasa.gov/catalog/PIA21856

Light energy transmission and Vickers hardness ratio of bulk-fill resin based composites at different thicknesses cured by a dual-wave or a single-wave light curing unit.

PubMed

Santini, Ario; Naaman, Reem Khalil; Aldossary, Mohammed Saeed

2017-04-01

To quantify light energy transmission through two bulk-fill resin-based composites and to measure the top to bottom surface Vickers hardness ratio (VHratio) of samples of various incremental thicknesses, using either a single-wave or dual-wave light curing unit (LCU). Tetric EvoCeram Bulk Fill (TECBF) and SonicFill (SF) were studied. Using MARC-RC, the irradiance delivered to the top surface of the samples 2, 3, 4 and 5 mm thick (n= 5 for each thickness) was adjusted to 800 mW/cm2 for 20 seconds (16 J/cm2) using either a single-wave, Bluephase or a dual-wave, Bluephase G2 LCUs. Light energy transmission through to the bottom surface of the specimens was measured at real time using MARC-RC. The Vickers hardness (VH) was determined using Vickers micro hardness tester and the VHratio was calculated. Data were analyzed using a general linear model in Minitab 16; α= 0.05. TECBF was more translucent than SF (P< 0.05). The mean VHratio was higher than 80% in 2, 3 and 4 mm increment thickness for both materials (except for 4 mm TECBF when cured with the dual-wave Bluephase G2). SF showed significantly higher VH ratio than TECBF at all different thickness levels (P< 0.05), except at the 2 mm level (P> 0.05). TECBF showed significantly greater VH ratio when cured with the single-wave Bluephase than when using the dual-wave Bluephase G2 (P< 0.05). The transmission of light energy through to the bottom surface and the VHratio are material dependent. Although TECBF is more translucent than SF, it showed lower VHratio compared to SF when cured with dual-wave Bluephase G2.

Modeling the physisorption of graphene on metals

NASA Astrophysics Data System (ADS)

Tao, Jianmin; Tang, Hong; Patra, Abhirup; Bhattarai, Puskar; Perdew, John P.

2018-04-01

Many processes of technological and fundamental importance occur on surfaces. Adsorption is one of these phenomena that has received the most attention. However, it presents a great challenge to conventional density functional theory. Starting with the Lifshitz-Zaremba-Kohn second-order perturbation theory, here we develop a long-range van der Waals (vdW) correction for physisorption of graphene on metals. The model importantly includes quadrupole-surface interaction and screening effects. The results show that, when the vdW correction is combined with the Perdew-Burke-Enzerhof functional, it yields adsorption energies in good agreement with the random-phase approximation, significantly improving upon other vdW methods. We also find that, compared with the leading-order interaction, the higher-order quadrupole-surface correction accounts for about 25 % of the total vdW correction, suggesting the importance of the higher-order term.

Prediction of In-Space Durability of Protected Polymers Based on Ground Laboratory Thermal Energy Atomic Oxygen

NASA Technical Reports Server (NTRS)

Banks, Bruce A.; deGroh, Kim K.; Rutledge, Sharon; DiFilippo, Frank J.

1996-01-01

The probability of atomic oxygen reacting with polymeric materials is orders of magnitude lower at thermal energies (greater than O.1 eV) than at orbital impact energies (4.5 eV). As a result, absolute atomic oxygen fluxes at thermal energies must be orders of magnitude higher than orbital energy fluxes, to produce the same effective fluxes (or same oxidation rates) for polymers. These differences can cause highly pessimistic durability predictions for protected polymers and polymers which develop protective metal oxide surfaces as a result of oxidation if one does not make suitable calibrations. A comparison was conducted of undercut cavities below defect sites in protected polyimide Kapton samples flown on the Long Duration Exposure Facility (LDEF) with similar samples exposed in thermal energy oxygen plasma. The results of this comparison were used to quantify predicted material loss in space based on material loss in ground laboratory thermal energy plasma testing. A microindent hardness comparison of surface oxidation of a silicone flown on the Environmental Oxygen Interaction with Materials-III (EOIM-III) experiment with samples exposed in thermal energy plasmas was similarly used to calibrate the rate of oxidation of silicone in space relative to samples in thermal energy plasmas exposed to polyimide Kapton effective fluences.

Bioinspired fractal electrodes for solar energy storages.

PubMed

Thekkekara, Litty V; Gu, Min

2017-03-31

Solar energy storage is an emerging technology which can promote the solar energy as the primary source of electricity. Recent development of laser scribed graphene electrodes exhibiting a high electrical conductivity have enabled a green technology platform for supercapacitor-based energy storage, resulting in cost-effective, environment-friendly features, and consequent readiness for on-chip integration. Due to the limitation of the ion-accessible active porous surface area, the energy densities of these supercapacitors are restricted below ~3 × 10 -3  Whcm -3 . In this paper, we demonstrate a new design of biomimetic laser scribed graphene electrodes for solar energy storage, which embraces the structure of Fern leaves characterized by the geometric family of space filling curves of fractals. This new conceptual design removes the limit of the conventional planar supercapacitors by significantly increasing the ratio of active surface area to volume of the new electrodes and reducing the electrolyte ionic path. The attained energy density is thus significantly increased to ~10 -1  Whcm -3 - more than 30 times higher than that achievable by the planar electrodes with ~95% coulombic efficiency of the solar energy storage. The energy storages with these novel electrodes open the prospects of efficient self-powered and solar-powered wearable, flexible and portable applications.

Bioinspired fractal electrodes for solar energy storages

PubMed Central

Thekkekara, Litty V.; Gu, Min

2017-01-01

Solar energy storage is an emerging technology which can promote the solar energy as the primary source of electricity. Recent development of laser scribed graphene electrodes exhibiting a high electrical conductivity have enabled a green technology platform for supercapacitor-based energy storage, resulting in cost-effective, environment-friendly features, and consequent readiness for on-chip integration. Due to the limitation of the ion-accessible active porous surface area, the energy densities of these supercapacitors are restricted below ~3 × 10−3 Whcm−3. In this paper, we demonstrate a new design of biomimetic laser scribed graphene electrodes for solar energy storage, which embraces the structure of Fern leaves characterized by the geometric family of space filling curves of fractals. This new conceptual design removes the limit of the conventional planar supercapacitors by significantly increasing the ratio of active surface area to volume of the new electrodes and reducing the electrolyte ionic path. The attained energy density is thus significantly increased to ~10−1 Whcm−3- more than 30 times higher than that achievable by the planar electrodes with ~95% coulombic efficiency of the solar energy storage. The energy storages with these novel electrodes open the prospects of efficient self-powered and solar-powered wearable, flexible and portable applications. PMID:28361924

Acoustic Effects in Classical Nucleation Theory

NASA Technical Reports Server (NTRS)

Baird, J. K.; Su, C.-H.

2017-01-01

The effect of sound wave oscillations on the rate of nucleation in a parent phase can be calculated by expanding the free energy of formation of a nucleus of the second phase in powers of the acoustic pressure. Since the period of sound wave oscillation is much shorter than the time scale for nucleation, the acoustic effect can be calculated as a time average of the free energy of formation of the nucleus. The leading non-zero term in the time average of the free energy is proportional to the square of the acoustic pressure. The Young-Laplace equation for the surface tension of the nucleus can be used to link the time average of the square of the pressure in the parent phase to its time average in the nucleus of the second phase. Due to the surface tension, the pressure in the nuclear phase is higher than the pressure in the parent phase. The effect is to lower the free energy of formation of the nucleus and increase the rate of nucleation.

Microbial surface displayed enzymes based biofuel cell utilizing degradation products of lignocellulosic biomass for direct electrical energy.

PubMed

Fan, Shuqin; Hou, Chuantao; Liang, Bo; Feng, Ruirui; Liu, Aihua

2015-09-01

In this work, a bacterial surface displaying enzyme based two-compartment biofuel cell for the direct electrical energy conversion from degradation products of lignocellulosic biomass is reported. Considering that the main degradation products of the lignocellulose are glucose and xylose, xylose dehydrogenase (XDH) displayed bacteria (XDH-bacteria) and glucose dehydrogenase (GDH) displayed bacteria (GDH-bacteria) were used as anode catalysts in anode chamber with methylene blue as electron transfer mediator. While the cathode chamber was constructed with laccase/multi-walled-carbon nanotube/glassy-carbon-electrode. XDH-bacteria exhibited 1.75 times higher catalytic efficiency than GDH-bacteria. This assembled enzymatic fuel cell exhibited a high open-circuit potential of 0.80 V, acceptable stability and energy conversion efficiency. Moreover, the maximum power density of the cell could reach 53 μW cm(-2) when fueled with degradation products of corn stalk. Thus, this finding holds great potential to directly convert degradation products of biomass into electrical energy. Copyright © 2015 Elsevier Ltd. All rights reserved.

Localized surface plasmon mediated energy transfer in the vicinity of core-shell nanoparticle

NASA Astrophysics Data System (ADS)

Shishodia, Manmohan Singh; Juneja, Soniya

2016-05-01

Multipole spectral expansion based theory of energy transfer interactions between a donor and an acceptor molecule in the vicinity of a core-shell (nanoshell or core@shell) based plasmonic nanostructure is developed. In view of the diverse applications and rich plasmonic features such as tuning capability of surface plasmon (SP) frequencies, greater sensitivity to the change of dielectric environment, controllable redirection of electromagnetic radiation, closed form expressions for Energy Transfer Rate Enhancement Factor (ETREF) near core-shell particle are reported. The dependence of ETREF on different parameters is established through fitting equations, perceived to be of key importance for developing appropriate designs. The theoretical approach developed in the present work is capable of treating higher order multipoles, which, in turn, are also shown to play a crucial role in the present context. Moreover, closed form expressions derived in the present work can directly be used as formula, e.g., for designing SP based biosensors and estimating energy exchange between proteins and excitonic interactions in quantum dots.

Thermodynamic analysis of membrane fouling in a submerged membrane bioreactor and its implications.

PubMed

Hong, Huachang; Peng, Wei; Zhang, Meijia; Chen, Jianrong; He, Yiming; Wang, Fangyuan; Weng, Xuexiang; Yu, Haiying; Lin, Hongjun

2013-10-01

The thermodynamic interactions between membrane and sludge flocs in a submerged membrane bioreactor (MBR) were investigated. It was found that Lewis acid-base (AB) interaction predominated in the total interactions. The interaction energy composition of membrane-sludge flocs combination was quite similar to that of membrane-bovine serum albumin (BSA) combination, indicating the critical role of proteins in adhesion process. Detailed analysis revealed the existence of a repulsive energy barrier in membrane-foulants interaction. Calculation results demonstrated that small flocs possessed higher attractive interaction energy per unit mass, and therefore adhered to membrane surface more easily as compared to large flocs. Meanwhile, initial sludge adhesion would facilitate the following adhesion due to the reduced repulsive energy barrier. Membrane with high electron donor surface tension component was a favor option for membrane fouling abatement. These findings offered new insights into membrane fouling, and also provided significant implications for fouling control in MBRs. Copyright © 2013 Elsevier Ltd. All rights reserved.

Double Molecular Photoswitch Driven by Light and Collisions

NASA Astrophysics Data System (ADS)

Bull, James N.; Scholz, Michael S.; Carrascosa, Eduardo; da Silva, Gabriel; Bieske, Evan J.

2018-06-01

The shapes of many molecules can be transformed by light or heat. Here we investigate collision- and photon-induced interconversions of E E , E Z , and Z Z isomers of the isolated Congo red (CR) dianion, a double molecular switch containing two - N ═ N - azo groups, each of which can have the E or Z configuration. We find that collisional activation of CR dianions drives a one-way Z Z →E Z →E E cascade towards the lowest-energy isomer, whereas the absorption of a single photon over the 270-600 nm range can switch either azo group from E to Z or Z to E , driving the CR dianion to lower- or higher-energy forms. The experimental results, which are interpreted with the aid of calculated statistical isomerization rates, indicate that photoisomerization of CR in the gas phase involves a passage through conical intersection seams linking the excited and ground state potential energy surfaces rather than through isomerization on the ground state potential energy surface following internal conversion.

Focused Ion Beam Fabrication of Microelectronic Structures

DTIC Science & Technology

1990-12-01

a simple function generator and allows fast ing, the pressure measured by the capacitance manometer is equal to the pressure at the sample surface...height above the sample ties. In practice this restricts features to simple rectangles or surface. J. Vac. . Tedhnol. B, VOL 7, No. 4, Jul/Aug IM...the sample up to 300 keV are available.(2) -3- This higher energy is often needed for implantation and for lithography in thick resist. Be++ ions at

Integrating peatlands into the coupled Canadian Land Surface Scheme (CLASS) v3.6 and the Canadian Terrestrial Ecosystem Model (CTEM) v2.0

NASA Astrophysics Data System (ADS)

Wu, Yuanqiao; Verseghy, Diana L.; Melton, Joe R.

2016-08-01

Peatlands, which contain large carbon stocks that must be accounted for in the global carbon budget, are poorly represented in many earth system models. We integrated peatlands into the coupled Canadian Land Surface Scheme (CLASS) and the Canadian Terrestrial Ecosystem Model (CTEM), which together simulate the fluxes of water, energy, and CO2 at the land surface-atmosphere boundary in the family of Canadian Earth system models (CanESMs). New components and algorithms were added to represent the unique features of peatlands, such as their characteristic ground floor vegetation (mosses), the slow decomposition of carbon in the water-logged soils and the interaction between the water, energy, and carbon cycles. This paper presents the modifications introduced into the CLASS-CTEM modelling framework together with site-level evaluations of the model performance for simulated water, energy and carbon fluxes at eight different peatland sites. The simulated daily gross primary production (GPP) and ecosystem respiration are well correlated with observations, with values of the Pearson correlation coefficient higher than 0.8 and 0.75 respectively. The simulated mean annual net ecosystem production at the eight test sites is 87 g C m-2 yr-1, which is 22 g C m-2 yr-1 higher than the observed annual mean. The general peatland model compares well with other site-level and regional-level models for peatlands, and is able to represent bogs and fens under a range of climatic and geographical conditions.

Integrating peatlands into the coupled Canadian Land Surface Scheme (CLASS) v3.6 and the Canadian Terrestrial Ecosystem Model (CTEM) v2.0

NASA Astrophysics Data System (ADS)

Wu, Y.; Verseghy, D. L.; Melton, J. R.

2015-11-01

Peatlands, which contain large carbon stocks that must be accounted for in the global carbon budget, are poorly represented in many earth system models. We integrated peatlands into the coupled Canadian Land Surface Scheme (CLASS) and the Canadian Terrestrial Ecosystem Model (CTEM), which together simulate the fluxes of water, energy and CO2 at the land surface-atmosphere boundary in the family of Canadian Earth System Models (CanESMs). New components and algorithms were added to represent the unique features of peatlands, such as their characteristic ground floor vegetation (mosses), the slow decomposition of carbon in the water-logged soils and the interaction between the water, energy and carbon cycles. This paper presents the modifications introduced into the CLASS-CTEM modelling framework together with site-level evaluations of the model performance for simulated water, energy and carbon fluxes at eight different peatland sites. The simulated daily gross primary production and ecosystem respiration are well correlated with observations, with values of the Pearson correlation coefficient higher than 0.8 and 0.75 respectively. The simulated mean annual net ecosystem production at the eight test sites is 87 g C m-2 yr-1, which is 22 g C m-2 yr-1 higher than the observed annual mean. The general peatland model compares well with other site-level and regional-level models for peatlands, and is able to represent bogs and fens under a range of climatic and geographical conditions.

Study of first electronic transition and hydrogen bonding state of ultra-thin water layer of nanometer thickness on an α-alumina surface by far-ultraviolet spectroscopy

NASA Astrophysics Data System (ADS)

Goto, Takeyoshi; Kinugasa, Tomoya

2018-05-01

The first electronic transition (A˜ ← X˜) and the hydrogen bonding state of an ultra-thin water layer of nanometer thickness between two α-alumina surfaces (0.5-20 nm) were studied using far-ultraviolet (FUV) spectroscopy in the wavelength range 140-180 nm. The ultra-thin water layer of nanometer thickness was prepared by squeezing a water droplet ( 1 μL) between a highly polished α-alumina prism and an α-alumina plate using a high pressure clamp ( 4.7 MPa), and the FUV spectra of the water layer at different thicknesses were measured using the attenuated total reflection method. As the water layer became thinner, the A˜ ← X˜ bands were gradually shifted to higher or lower energy relative to that of bulk water; at thicknesses smaller than 4 nm, these shifts were substantial (0.1-0.2 eV) in either case. The FUV spectra of the water layer with thickness < 4 nm indicate the formation of structured ice-like hydrogen bond (H-bond) layers for the higher energy shifts or the formation of slightly weaker H-bond layers as compared to those in the bulk liquid state for lower energy shifts. In either case, the H-bond structure of bulk liquid water is nearly lost at thicknesses below 4 nm, because of steric hydration forces between the α-alumina surfaces.

Quantitative assessment of the enamel machinability in tooth preparation with dental diamond burs.

PubMed

Song, Xiao-Fei; Jin, Chen-Xin; Yin, Ling

2015-01-01

Enamel cutting using dental handpieces is a critical process in tooth preparation for dental restorations and treatment but the machinability of enamel is poorly understood. This paper reports on the first quantitative assessment of the enamel machinability using computer-assisted numerical control, high-speed data acquisition, and force sensing systems. The enamel machinability in terms of cutting forces, force ratio, cutting torque, cutting speed and specific cutting energy were characterized in relation to enamel surface orientation, specific material removal rate and diamond bur grit size. The results show that enamel surface orientation, specific material removal rate and diamond bur grit size critically affected the enamel cutting capability. Cutting buccal/lingual surfaces resulted in significantly higher tangential and normal forces, torques and specific energy (p<0.05) but lower cutting speeds than occlusal surfaces (p<0.05). Increasing material removal rate for high cutting efficiencies using coarse burs yielded remarkable rises in cutting forces and torque (p<0.05) but significant reductions in cutting speed and specific cutting energy (p<0.05). In particular, great variations in cutting forces, torques and specific energy were observed at the specific material removal rate of 3mm(3)/min/mm using coarse burs, indicating the cutting limit. This work provides fundamental data and the scientific understanding of the enamel machinability for clinical dental practice. Copyright © 2014 Elsevier Ltd. All rights reserved.

Theophylline cocrystals prepared by spray drying: physicochemical properties and aerosolization performance.

PubMed

Alhalaweh, Amjad; Kaialy, Waseem; Buckton, Graham; Gill, Hardyal; Nokhodchi, Ali; Velaga, Sitaram P

2013-03-01

The purpose of this work was to characterize theophylline (THF) cocrystals prepared by spray drying in terms of the physicochemical properties and inhalation performance when aerosolized from a dry powder inhaler. Cocrystals of theophylline with urea (THF-URE), saccharin (THF-SAC) and nicotinamide (THF-NIC) were prepared by spray drying. Milled THF and THF-SAC cocrystals were also used for comparison. The physical purity, particle size, particle morphology and surface energy of the materials were determined. The in vitro aerosol performance of the spray-dried cocrystals, drug-alone and a drug-carrier aerosol, was assessed. The spray-dried particles had different size distributions, morphologies and surface energies. The milled samples had higher surface energy than those prepared by spray drying. Good agreement was observed between multi-stage liquid impinger and next-generation impactor in terms of assessing spray-dried THF particles. The fine particle fractions of both formulations were similar for THF, but drug-alone formulations outperformed drug-carrier formulations for the THF cocrystals. The aerosolization performance of different THF cocrystals was within the following rank order as obtained from both drug-alone and drug-carrier formulations: THF-NIC>THF-URE>THF-SAC. It was proposed that micromeritic properties dominate over particle surface energy in terms of determining the aerosol performance of THF cocrystals. Spray drying could be a potential technique for preparing cocrystals with modified physical properties.

Modified low-temperture direct bonding method for vacuum microelectronics application

NASA Astrophysics Data System (ADS)

Ju, Byeong-Kwon; Lee, Duck-Jung; Choi, Woo-Beom; Lee, Yun-Hi; Jang, Jin; Lee, Kwang-Bae; Oh, Myung-Hwan

1997-06-01

This paper presents the process and experimental results for the improved silicon-to-glass bonding using silicon direct bonding (SDB) followed by anodic bonding. The initial bonding between glass and silicon was caused by the hydrophilic surfaces of silicon-glass ensemble using SDB method. Then the initially bonded specimen had to be strongly bonded by anodic bonding process. The effects of the bonding process parameters on the interface energy were investigated as functions of the bonding temperature and voltage. We found that the specimen which was bonded using SDB process followed by anodic bonding process had higher interface energy than one using anodic bonding process only. The main factor contributing to the higher interface energy in the glass-to-silicon assemble bonded by SDB followed by anodic bonding was investigated by secondary ion mass spectroscopy analysis.

Selective hydrogenation of acetylene in the presence of ethylene on palladium nanocluster surfaces: A DFT study

NASA Astrophysics Data System (ADS)

Abdollahi, Tahereh; Farmanzadeh, Davood

2018-03-01

In this work, by density functional theory, the palladium nanoclusters were investigated in order to design new catalysts for the selective hydrogenation of acetylene present in olefin feeds. At first, the palladium nanoclusters were studied using PBE-G functional with DNP-ECP basis set. According to the performed calculations, among all the Pdn (n = 2-15) nanoclusters, two Pd12 and Pd2 nanoclusters can be used as catalysts in the reactions of hydrogenation of acetylene and ethylene. The adsorption energy of hydrogen on the Pd12 nanocluster is higher than that of acetylene and ethylene, and therefore, the Pd12 nanocluster is more appropriate for the hydrogenation of acetylene and ethylene. However, the calculated activation energy barriers for the reactions of hydrogenation of acetylene and ethylene showed that the Pd2 nanocluster has more selectivity in comparison to the Pd12 nanocluster. According to our results, the activation energy of the hydrogenation of acetylene to vinyl on the Pd2 nanocluster is 23.96 kJ/mol lower than that on the Pd12 nanocluster. Also, the activation energy of the hydrogenation of ethylene to ethyl on the Pd2 nanocluster is higher than that on the Pd12 nanocluster Therefore, it seems that the Pd2 surface can be used as a catalyst for the selective hydrogenation of acetylene.

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.

Drop impact on spherical soft surfaces

NASA Astrophysics Data System (ADS)

Chen, Simeng; Bertola, Volfango

2017-08-01

The impact of water drops on spherical soft surfaces is investigated experimentally through high-speed imaging. The effect of a convex compliant surface on the dynamics of impacting drops is relevant to various applications, such as 3D ink-jet printing, where drops of fresh material impact on partially cured soft substrates with arbitrary shape. Several quantities which characterize the morphology of impacting drops are measured through image-processing, including the maximum and minimum spreading angles, length of the wetted curve, and dynamic contact angle. In particular, the dynamic contact angle is measured using a novel digital image-processing scheme based on a goniometric mask, which does not require edge fitting. It is shown that the surface with a higher curvature enhances the retraction of the spreading drop; this effect may be due to the difference of energy dissipation induced by the curvature of the surface. In addition, the impact parameters (elastic modulus, diameter ratio, and Weber number) are observed to significantly affect the dynamic contact angle during impact. A quantitative estimation of the deformation energy shows that it is significantly smaller than viscous dissipation.

A comparative study of surface energies and water adsorption on Ce-bastnäsite, La-bastnäsite, and calcite via density functional theory and water adsorption calorimetry

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

Goverapet Srinivasan, Sriram; Shivaramaiah, Radha; Kent, Paul R. C.

Bastnäsite, a fluoro-carbonate mineral, is the single largest mineral source of light rare earth elements (REE), La, Ce and Nd. Enhancing the efficiency of separation of the mineral from gangue through froth flotation is the first step towards meeting an ever increasing demand for REE. To design and evaluate collector molecules that selectively bind to bastnäsite, a fundamental understanding of the structure and surface properties of bastnäsite is essential. In our earlier work (J Phys Chem C, 2016, 120, 16767), we carried out an extensive study of the structure, surface stability and water adsorption energies of La-bastnäsite. Here in thismore » work, we make a comparative study of the surface properties of Ce-bastnäsite, La-bastnäsite, and calcite using a combination of density functional theory (DFT) and water adsorption calorimetry. Spin polarized DFT+U calculations show that the exchange interaction between the electrons in Ce 4f orbitals is negligible and that these orbitals do not participate in bonding with the oxygen atom of the adsorbed water molecule. In agreement with calorimetry, DFT calculations predict larger surface energies and stronger water adsorption energies on Ce-bastnäsite than on La-bastnäsite. The order of stabilities for stoichiometric surfaces is as follows: [100] > [101] > [102] > [0001] > [112] > [104] and the most favorable adsorption sites for water molecules are the same as for La-bastnäsite. In agreement with water adsorption calorimetry, at low coverage water molecules are strongly stabilized via coordination to the surface Ce3+ ions, whereas at higher coverage they are adsorbed less strongly via hydrogen bonding interaction with the surface anions. Lastly, due to similar water adsorption energies on bastnäsite [101] and calcite [104] surfaces, the design of collector molecules that selectively bind to bastnäsite over calcite must exploit the structural differences in the predominantly exposed facets of these minerals.« less

A comparative study of surface energies and water adsorption on Ce-bastnäsite, La-bastnäsite, and calcite via density functional theory and water adsorption calorimetry

DOE PAGES

Goverapet Srinivasan, Sriram; Shivaramaiah, Radha; Kent, Paul R. C.; ...

2017-02-24

Bastnäsite, a fluoro-carbonate mineral, is the single largest mineral source of light rare earth elements (REE), La, Ce and Nd. Enhancing the efficiency of separation of the mineral from gangue through froth flotation is the first step towards meeting an ever increasing demand for REE. To design and evaluate collector molecules that selectively bind to bastnäsite, a fundamental understanding of the structure and surface properties of bastnäsite is essential. In our earlier work (J Phys Chem C, 2016, 120, 16767), we carried out an extensive study of the structure, surface stability and water adsorption energies of La-bastnäsite. Here in thismore » work, we make a comparative study of the surface properties of Ce-bastnäsite, La-bastnäsite, and calcite using a combination of density functional theory (DFT) and water adsorption calorimetry. Spin polarized DFT+U calculations show that the exchange interaction between the electrons in Ce 4f orbitals is negligible and that these orbitals do not participate in bonding with the oxygen atom of the adsorbed water molecule. In agreement with calorimetry, DFT calculations predict larger surface energies and stronger water adsorption energies on Ce-bastnäsite than on La-bastnäsite. The order of stabilities for stoichiometric surfaces is as follows: [100] > [101] > [102] > [0001] > [112] > [104] and the most favorable adsorption sites for water molecules are the same as for La-bastnäsite. In agreement with water adsorption calorimetry, at low coverage water molecules are strongly stabilized via coordination to the surface Ce3+ ions, whereas at higher coverage they are adsorbed less strongly via hydrogen bonding interaction with the surface anions. Lastly, due to similar water adsorption energies on bastnäsite [101] and calcite [104] surfaces, the design of collector molecules that selectively bind to bastnäsite over calcite must exploit the structural differences in the predominantly exposed facets of these minerals.« less

A comparative study of surface energies and water adsorption on Ce-bastnäsite, La-bastnäsite, and calcite via density functional theory and water adsorption calorimetry.

PubMed

Goverapet Srinivasan, Sriram; Shivaramaiah, Radha; Kent, Paul R C; Stack, Andrew G; Riman, Richard; Anderko, Andre; Navrotsky, Alexandra; Bryantsev, Vyacheslav S

2017-03-15

Bastnäsite, a fluoro-carbonate mineral, is the single largest mineral source of light rare earth elements (REE), La, Ce and Nd. Enhancing the efficiency of separation of the mineral from gangue through froth flotation is the first step towards meeting an ever increasing demand for REE. To design and evaluate collector molecules that selectively bind to bastnäsite, a fundamental understanding of the structure and surface properties of bastnäsite is essential. In our earlier work (J. Phys. Chem. C, 2016, 120, 16767), we carried out an extensive study of the structure, surface stability and water adsorption energies of La-bastnäsite. In this work, we make a comparative study of the surface properties of Ce-bastnäsite, La-bastnäsite, and calcite using a combination of density functional theory (DFT) and water adsorption calorimetry. Spin polarized DFT+U calculations show that the exchange interaction between the electrons in Ce 4f orbitals is negligible and that these orbitals do not participate in bonding with the oxygen atom of the adsorbed water molecule. In agreement with calorimetry, DFT calculations predict larger surface energies and stronger water adsorption energies on Ce-bastnäsite than on La-bastnäsite. The order of stabilities for stoichiometric surfaces is as follows: [101[combining macron]0] > [101[combining macron]1] > [101[combining macron]2] > [0001] > [112[combining macron]2] > [101[combining macron]4] and the most favorable adsorption sites for water molecules are the same as for La-bastnäsite. In agreement with water adsorption calorimetry, at low coverage water molecules are strongly stabilized via coordination to the surface Ce 3+ ions, whereas at higher coverage they are adsorbed less strongly via hydrogen bonding interaction with the surface anions. Due to similar water adsorption energies on bastnäsite [101[combining macron]1] and calcite [101[combining macron]4] surfaces, the design of collector molecules that selectively bind to bastnäsite over calcite must exploit the structural differences in the predominantly exposed facets of these minerals.

Effects of laser energy fluence on the onset and growth of the Rayleigh-Taylor instabilities and its influence on the topography of the Fe thin film grown in pulsed laser deposition facility

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

Mahmood, S.; Department of Physics, University of Karachi, Karachi 75270; Rawat, R. S.

2012-10-15

The effect of laser energy fluence on the onset and growth of Rayleigh-Taylor (RT) instabilities in laser induced Fe plasma is investigated using time-resolved fast gated imaging. The snow plow and shock wave models are fitted to the experimental results and used to estimate the ablation parameters and the density of gas atoms that interact with the ablated species. It is observed that RT instability develops during the interface deceleration stage and grows for a considerable time for higher laser energy fluence. The effects of RT instabilities formation on the surface topography of the Fe thin films grown in pulsedmore » laser deposition system are investigated (i) using different laser energy fluences for the same wavelength of laser radiation and (ii) using different laser wavelengths keeping the energy fluence fixed. It is concluded that the deposition achieved under turbulent condition leads to less smooth deposition surfaces with bigger sized particle agglomerates or network.« less

Waves: Internal Tides

NASA Technical Reports Server (NTRS)

Ray, Richard D.

1999-01-01

Oceanic internal tides are internal waves with tidal periodicities. They are ubiquitous throughout the ocean, although generally more pronounced near large bathymetric features such as mid-ocean ridges and continental slopes. The internal vertical displacements associated with these waves can be extraordinarily large. Near some shelf breaks where the surface tides are strong, internal displacements (e.g., of an isothermal surface) can exceed 200 meters. Displacements of 10 meters in the open ocean are not uncommon. The associated current velocities are usually comparable to or larger than the currents of the surface tide. On continental shelves internal tides can occasionally generate packets of internal solitons, which are detectable in remote sensing imagery. Other common nonlinear features are generation of higher harmonics (e.g., 6-hr waves) and wave breaking. Internal tides are known to be an important energy source for mixing of shelf waters. Recent research suggests that they may also be a significant energy source for deep-ocean mixing.

Development of a Silicon Drift Detector Array: An X-Ray Fluorescence Spectrometer for Remote Surface Mapping

NASA Technical Reports Server (NTRS)

Gaskin, Jessica A.; Carini, Gabriella A.; Wei, Chen; Elsner, Ronald F.; Kramer, Georgiana; De Geronimo, Gianluigi; Keister, Jeffrey W.; Zheng, Li; Ramsey, Brian D.; Rehak, Pavel;

Surfactant effects on alpha-factors in aeration systems.

PubMed

Rosso, Diego; Stenstrom, Michael K

2006-04-01

Aeration in wastewater treatment processes accounts for the largest fraction of plant energy costs. Aeration systems function by shearing the surface (surface aerators) or releasing bubbles at the bottom of the tank (coarse- or fine-bubble aerators). Surfactant accumulation on gas-liquid interfaces reduces mass transfer rates, and this reduction in general is larger for fine-bubble aerators. This study evaluates mass transfer effects on the characterization and specification of aeration systems in clean and process water conditions. Tests at different interfacial turbulence regimes show higher gas transfer depression for lower turbulence regimes. Contamination effects can be offset at the expense of operating efficiency, which is characteristic of surface aerators and coarse-bubble diffusers. Results describe the variability of alpha-factors measured at small scale, due to uncontrolled energy density. Results are also reported in dimensionless empirical correlations describing mass transfer as a function of physiochemical and geometrical characteristics of the aeration process.

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.

Nitrile versus isonitrile adsorption at interstellar grains surfaces. I. Hydroxylated surfaces

NASA Astrophysics Data System (ADS)

Bertin, M.; Doronin, M.; Fillion, J.-H.; Michaut, X.; Philippe, L.; Lattelais, M.; Markovits, A.; Pauzat, F.; Ellinger, Y.; Guillemin, J.-C.

2017-02-01

Context. Almost 20% of the 200 different species detected in the interstellar and circumstellar media present a carbon atom linked to nitrogen by a triple bond. Among these 37 molecules, 30 are nitrile R-CN compounds, the remaining seven belonging to the isonitrile R-NC family. How these species behave in presence of the grain surfaces is still an open question. Aims: In this contribution we investigate whether the difference between nitrile and isonitrile functional groups may induce differences in the adsorption energies of the related isomers at the surfaces of interstellar grains of different nature and morphologies. Methods: The question was addressed by means of a concerted experimental and theoretical study of the adsorption energies of CH3CN and CH3NC on the surface water ice and silica. The experimental determination of the molecule - surface interaction energies was carried out using temperature programmed desorption (TPD) under an ultra-high vacuum (UHV) between 70 and 160 K. Theoretically, the question was addressed using first principle periodic density functional theory (DFT) to represent the organized solid support. Results: The most stable isomer (CH3CN) interacts more efficiently with the solid support than the higher energy isomer (CH3NC) for water ice and silica. Comparing with the HCN and HNC pair of isomers, the simulations show an opposite behaviour, in which isonitrile HNC are more strongly adsorbed than nitrile HCN provided that hydrogen bonds are compatible with the nature of the model surface. Conclusions: The present study confirms that the strength of the molecule surface interaction between isomers is not related to their intrinsic stability but instead to their respective ability to generate different types of hydrogen bonds. Coupling TPD to first principle simulations is a powerful method for investigating the possible role of interstellar surfaces in the release of organic species from grains, depending on the environment.

Angular-momentum couplings in ultra-long-range giant dipole molecules

NASA Astrophysics Data System (ADS)

Stielow, Thomas; Scheel, Stefan; Kurz, Markus

2018-02-01

In this article we extend the theory of ultra-long-range giant dipole molecules, formed by an atom in a giant dipole state and a ground-state alkali-metal atom, by angular-momentum couplings known from recent works on Rydberg molecules. In addition to s -wave scattering, the next higher order of p -wave scattering in the Fermi pseudopotential describing the binding mechanism is considered. Furthermore, the singlet and triplet channels of the scattering interaction as well as angular-momentum couplings such as hyperfine interaction and Zeeman interactions are included. Within the framework of Born-Oppenheimer theory, potential energy surfaces are calculated in both first-order perturbation theory and exact diagonalization. Besides the known pure triplet states, mixed-spin character states are obtained, opening up a whole new landscape of molecular potentials. We determine exact binding energies and wave functions of the nuclear rotational and vibrational motion numerically from the various potential energy surfaces.

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.

On the role of electronic friction for dissociative adsorption and scattering of hydrogen molecules at a Ru(0001) surface.

PubMed

Füchsel, Gernot; Schimka, Selina; Saalfrank, Peter

2013-09-12

The role of electronic friction and, more generally, of nonadiabatic effects during dynamical processes at the gas/metal surface interface is still a matter of discussion. In particular, it is not clear if electronic nonadiabaticity has an effect under "mild" conditions, when molecules in low rovibrational states interact with a metal surface. In this paper, we investigate the role of electronic friction on the dissociative sticking and (inelastic) scattering of vibrationally and rotationally cold H2 molecules at a Ru(0001) surface theoretically. For this purpose, classical molecular dynamics with electronic friction (MDEF) calculations are performed and compared to MD simulations without friction. The two H atoms move on a six-dimensional potential energy surface generated from gradient-corrected density functional theory (DFT), that is, all molecular degrees of freedom are accounted for. Electronic friction is included via atomic friction coefficients obtained from an embedded atom, free electron gas (FEG) model, with embedding densities taken from gradient-corrected DFT. We find that within this model, dissociative sticking probabilities as a function of impact kinetic energies and impact angles are hardly affected by nonadiabatic effects. If one accounts for a possibly enhanced electronic friction near the dissociation barrier, on the other hand, reduced sticking probabilities are observed, in particular, at high impact energies. Further, there is always an influence on inelastic scattering, in particular, as far as the translational and internal energy distribution of the reflected molecules is concerned. Additionally, our results shed light on the role played by the velocity distribution of the incident molecular beam for adsorption probabilities, where, in particular, at higher impact energies, large effects are found.

Contributions to Crustal Mechanics on Europa from Subterranean Ocean Vibrations

NASA Astrophysics Data System (ADS)

Hayes, Robert

2016-03-01

The recent discovery of subduction zones on Europa demonstrated a significant step forward in understanding the moon's surface mechanics. This work promotes the additional consideration that the surface mechanics have contributions from small relative pressure differentials in the subsurface ocean that create cracks in the surface which are then filled, sealed and healed. Crack formation can be small, as interior pressure can relatively easily breach the surface crust, generating cracks followed by common fracture formation backfilled with frozen liquid. This process will slowly increase the overall surface area of the moon with each sealed crack and fracture increasing the total surface area. This creeping growth of surface area monotonically decreases subsurface pressure which can eventually catastrophically subduct large areas of surface and so is consistent with current knowledge of observational topology on Europa. This tendency is attributed to a relatively lower energy threshold to crack the surface from interior overpressures, but a higher energy threshold to crush the spherical surface due to subsurface underpressures. Proposed mechanisms for pressure differentials include tidal forces whose Fourier components build up the resonant oscillatory modes of the subsurface ocean creating periodic under and overpressure events below the crust. This mechanism provides a means to continually reform the surface of the moon over short geological time scales. This work supported in part by federal Grant NRC-HQ-84-14-G-0059.

Self-organized microstructures induced by MeV ion beam on silicon surface

NASA Astrophysics Data System (ADS)

Ahmad, Muthanna

2017-02-01

Micro patterning of self organized structure on silicon surface is induced by ion implantation of energetic (MeV) copper ions. This work reports for the first time the ability of using energetic ions for producing highly ordered ripples and dots of micro sizes. The experiments are realized at the Tandem ion beam accelerator (3 MV) at the IBA laboratory of the Atomic Energy Commission of Syria. Similarly to nano patterning formed by slow ions, the formation of micro patterned structures dots and ripples is observed to be depending on the angle of ion beam incidence, energy and ion fluence. The observation of such microstructures formation is limited to a range of ion energies (few MeV) at fluence higher than 1.75 × 1017 ion cm-2. The patterned surface layer is completely amorphousized by the ion implantation. Shadowing effect is observed in the formation of microripples and superstructures in the top of ripples. The superstructure develops new morphology that is not observed before. This morphology has butterfly shape with symmetry in its structure.

Development of a water-jet assisted laser paint removal process

NASA Astrophysics Data System (ADS)

Madhukar, Yuvraj K.; Mullick, Suvradip; Nath, Ashish K.

2013-12-01

The laser paint removal process usually leaves behind traces of combustion product i.e. ashes on the surface. An additional post-processing such as light-brushing or wiping by some mechanical means is required to remove the residual ash. In order to strip out the paint completely from the surface in a single step, a water-jet assisted laser paint removal process has been investigated. The 1.07 μm wavelength of Yb-fiber laser radiation has low absorption in water; therefore a high power fiber laser was used in the experiment. The laser beam was delivered on the paint-surface along with a water jet to remove the paint and residual ashes effectively. The specific energy, defined as the laser energy required removing a unit volume of paint was found to be marginally more than that for the gas-jet assisted laser paint removal process. However, complete paint removal was achieved with the water-jet assist only. The relatively higher specific energy in case of water-jet assist is mainly due to the scattering of laser beam in the turbulent flow of water-jet.

Slow positrons in single-crystal samples of Al and Al-AlxOy

NASA Astrophysics Data System (ADS)

Lynn, K. G.; Lutz, H.

1980-11-01

Well-characterized Al(111) and Al(100) samples were studied with monoenergetic positrons before and after exposure to oxygen. Both positronium-formation and positron-emission curves were obtained for various incident positron energies at sample temperatures ranging from 160-900 K. The orthopositronium decay signal provides a unique signature that the positron has emerged from the surface region of a clean metal. In the clean Al crystals part of the positronium formed near the surface is found to be associated with a temperature-activated process described as the thermally activated detrapping of a positron from a surface state. A simple positron diffusion model, including surface and vacancy trapping, is fitted to the positronium data and an estimate of the binding energy of the positron in this trap is made. The positron diffusion constant is found to have a negative temperature dependence before the onset of positron trapping at thermally generated monovacancies (>500 K), in reasonable agreement with theoretical predictions. The depth of the positron surface state is reduced or positronium is formed in the chemisorbed layer as oxygen is adsorbed on both Al sample surfaces, thus increasing the positronium fraction and decreasing the positron emission. At higher oxygen exposures [>500 L (1 L = 10-6 torr sec)] positron or positronium traps are generated in the overlayer and the positronium fraction is reduced. The amorphous-to-crystalline surface transition of AlxOy on Al is observed between 650 and 800 K by the change in the positronium fraction and is interpreted as the removal of trapping centers in the metal-oxide overlayer. At the higher temperatures and incident energies vacancy trapping is observed by the decrease in the positron diffusion length in both the clean and the underlying Al of the oxygen-exposed samples. Similar vacancy formation enthalpies for Al are extracted in both the clean and oxygen-covered samples by a simple model and are in good agreement with those measured by other experimental methods. This technique provides a new experimental means for the study of interfaces and thin films and the vacancy-type defects associated with them.

Study of Perfluorophosphonic Acid Surface Modifications on Zinc Oxide Nanoparticles.

PubMed

Quiñones, Rosalynn; Shoup, Deben; Behnke, Grayce; Peck, Cynthia; Agarwal, Sushant; Gupta, Rakesh K; Fagan, Jonathan W; Mueller, Karl T; Iuliucci, Robbie J; Wang, Qiang

2017-11-28

In this study, perfluorinated phosphonic acid modifications were utilized to modify zinc oxide (ZnO) nanoparticles because they create a more stable surface due to the electronegativity of the perfluoro head group. Specifically, 12-pentafluorophenoxydodecylphosphonic acid, 2,3,4,5,6-pentafluorobenzylphosphonic acid, and (1H,1H,2H,2H-perfluorododecyl)phosphonic acid have been used to form thin films on the nanoparticle surfaces. The modified nanoparticles were then characterized using infrared spectroscopy, X-ray photoelectron spectroscopy, and solid-state nuclear magnetic resonance spectroscopy. Dynamic light scattering and scanning electron microscopy-energy dispersive X-ray spectroscopy were utilized to determine the particle size of the nanoparticles before and after modification, and to analyze the film coverage on the ZnO surfaces, respectively. Zeta potential measurements were obtained to determine the stability of the ZnO nanoparticles. It was shown that the surface charge increased as the alkyl chain length increases. This study shows that modifying the ZnO nanoparticles with perfluorinated groups increases the stability of the phosphonic acids adsorbed on the surfaces. Thermogravimetric analysis was used to distinguish between chemically and physically bound films on the modified nanoparticles. The higher weight loss for 12-pentafluorophenoxydodecylphosphonic acid and (1H,1H,2H,2H-perfluorododecyl)phosphonic acid modifications corresponds to a higher surface concentration of the modifications, and, ideally, higher surface coverage. While previous studies have shown how phosphonic acids interact with the surfaces of ZnO, the aim of this study was to understand how the perfluorinated groups can tune the surface properties of the nanoparticles.

Nickel-based anodic electrocatalysts for fuel cells and water splitting

NASA Astrophysics Data System (ADS)

Chen, Dayi

Our world is facing an energy crisis, so people are trying to harvest and utilize energy more efficiently. One of the promising ways to harvest energy is via solar water splitting to convert solar energy to chemical energy stored in hydrogen. Another of the options to utilize energy more efficiently is to use fuel cells as power sources instead of combustion engines. Catalysts are needed to reduce the energy barriers of the reactions happening at the electrode surfaces of the water-splitting cells and fuel cells. Nickel-based catalysts happen to be important nonprecious electrocatalysts for both of the anodic reactions in alkaline media. In alcohol fuel cells, nickel-based catalysts catalyze alcohol oxidation. In water splitting cells, they catalyze water oxidation, i.e., oxygen evolution. The two reactions occur in a similar potential range when catalyzed by nickel-based catalysts. Higher output current density, lower oxidation potential, and complete substrate oxidation are preferred for the anode in the applications. In this dissertation, the catalytic properties of nickel-based electrocatalysts in alkaline medium for fuel oxidation and oxygen evolution are explored. By changing the nickel precursor solubility, nickel complex nanoparticles with tunable sizes on electrode surfaces were synthesized. Higher methanol oxidation current density is achieved with smaller nickel complex nanoparticles. DNA aggregates were used as a polymer scaffold to load nickel ion centers and thus can oxidize methanol completely at a potential about 0.1 V lower than simple nickel electrodes, and the methanol oxidation pathway is changed. Nickel-based catalysts also have electrocatalytic activity towards a wide range of substrates. Experiments show that methanol, ethanol, glycerol and glucose can be deeply oxidized and carbon-carbon bonds can be broken during the oxidation. However, when comparing methanol oxidation reaction to oxygen evolution reaction catalyzed by current nickel-based catalysts, methanol oxidation suffers from high overpotential and catalyst poisoning by high concentration of substrates, so current nickel-based catalysts are more suitable to be used as oxygen evolution catalysts. A photoanode design that applies nickel oxides to a semiconductor that is incorporated with surface-plasmonic metal electrodes to do solar water oxidation with visible light is proposed.

Development of Multilayer Coatings for Hard X-Ray Optics at NASA Marshall Space Flight Center

NASA Technical Reports Server (NTRS)

Gurgew, Danielle N.; Broadway, David M.; Ramsey, Brian; Gregory, Don

2017-01-01

Broadband X-ray multilayer coatings are under development at NASA MSFC for use on future astronomical X-ray telescopes. Multilayer coatings deposited onto the reflecting surfaces of X-ray optics can provide a large bandpass enabling observations of higher energy astrophysical objects and phenomena.

The Effect of Bond Albedo on Venus' Atmospheric and Surface Temperatures

NASA Astrophysics Data System (ADS)

Bullock, M. A.; Limaye, S. S.; Grinspoon, D. H.; Way, M.

2017-12-01

In spite of Venus' high planetary albedo, sufficient solar energy reaches the surface to drive a powerful greenhouse effect. The surface temperature is three times higher than it would be without an atmosphere. However, the details of the energy balance within Venus' atmosphere are poorly understood. Half of the solar energy absorbed within the clouds, where most of the solar energy is absorbed, is due to an unknown agent. One of the challenges of modeling Venus' atmosphere has been to account for all the sources of opacity sufficient to generate a globally averaged surface temperature of 735 K, when only 2% of the incoming solar energy is deposited at the surface. The wavelength and spherically integrated albedo, or Bond albedo, has typically been cited as between 0.7 and 0.82 (Colin 1983). Yet, recent photometry of Venus at extended phase angles between 2 and 179° indicate a Bond albedo of 0.90 (Mallama et al., 2006). The authors note an increase in cloud top brightness at phase angles < 2°, which effectively increases the spherically integrated albedo. They suggest that forward scattering by the H2SO4/H2O aerosols of the upper cloud is responsible for Venus' high albedo at very low phase angles. The present work investigates the implications of such a high albedo for understanding and modeling the energy balance of Venus' atmosphere. Using the successful 1D radiative transfer model SimVenus that incorporates the opacity due to 9 major gases in Venus' atmosphere, as well as multiple scattering calculations of radiation within the clouds, the sensitivity of surface temperature was studied as a function of Bond albedo. Results of these model calculations are shown in Fig. 1. Figure 1a (left). Venus' atmospheric temperature profile for different values of Bond albedo. The structure and radiative effects of the clouds are fixed. Figure 1b (right). Venus surface temperature as Bond Albedo changes. Radiative-convective equilibrium models predict the correct globally averaged surface temperature at a=0.81. Calculations here show that a Bond albedo of a=0.9 would yield a surface temperature of 666.4 K, about 70 K too low, unless there is additional thermal absorption within the atmosphere that is not understood. Colin, L.,, Venus, University of Arizona Press, Tucson, 1983, pp 10-26. Mallama, A., et al., 2006. Icarus. 182, 10-22.

Ions in water: Free energies, surface effects, and geometrical constraints

NASA Astrophysics Data System (ADS)

Herce, Henry David

In this work, we present our results for ion solvation in finite and infinite water clusters. Molecular Dynamic simulations are used to connect the fundamental macroscopic quantities such as free energy, internal energy and entropy with the underlying microscopic description. Molecular dynamics studies complement experimental results and lead to a deeper insight into the solvation and diffusion of ionic species. Beyond its intrinsic interest, the ion solvation problem has practical relevance because of its role as ideal model system with which to construct and test ion-water interaction potentials. The ionic charging free energy is a very sensitive probe for the treatment of electrostatics in any given simulation setting. In this work, we present methods to compute the ionic charging free energy in systems characterized by atomic charges, and higher-order multipoles, mainly dipoles and quadrupoles. The results of these methods under periodic boundary conditions and spherical boundary conditions are then compared. For the treatment of spherical boundary conditions, we introduce a generalization of Gauss' law that links the microscopic variables to the relevant thermodynamic quantities. Ionic solvation in finite clusters is a problem relevant for many areas of chemistry and biology, such as the gas-liquid interface of tropospheric aerosol particles, or the interphase between water and proteins, membranes, etc. Careful evaluations of the free energy, internal energy and entropy are used to address controversial or unresolved issues, related to the underlying physical cause of surface solvation, and the basic assumptions that go with it. Our main conclusions are the following: (i) The main cause of surface solvation of a single ion in a water cluster is both water and ion polarization, coupled to the charge and size of the ion. Interestingly, the total energy of the ion increases near the cluster surface, while the total energy of water decreases. Also, our analysis clearly shows that the cause of surface solvation is not the size of the total water dipole (unless this is too small). (ii) The entropic contribution is the same order of magnitude as the energetic contribution, and therefore cannot be neglected for quantitative results. (iii) A pure energetic analysis can give a qualitative description of the ion position at room temperature. (iv) We have observed surface solvation of a large positive iodine-like ion in a polarizable water cluster, but not in a non-polarizable water cluster.

Study of surface reaction during selective epitaxy growth of silicon by thermodynamic analysis and density functional theory calculation

NASA Astrophysics Data System (ADS)

Mayangsari, Tirta R.; Yusup, Luchana L.; Park, Jae-Min; Blanquet, Elisabeth; Pons, Michel; Jung, Jongwan; Lee, Won-Jun

2017-06-01

We modeled and simulated the surface reaction of silicon precursor on different surfaces by thermodynamic analysis and density functional theory calculation. We considered SiH2Cl2 and argon as the silicon precursor and the carrier gas without etchant gas. First, the equilibrium composition of both gaseous and solid species was analyzed as a function of process temperature. SiCl4 is the dominant gaseous species at below 750 °C, and SiCl2 and HCl are dominant at higher temperatures, and the yield of silicon decreases with increasing temperature over 700 °C due to the etching of silicon by HCl. The yield of silicon for SiO2 substrate is lower than that for silicon substrate, especially at 1000 °C or higher. Zero deposition yield and the etching of SiO2 substrate at higher temperatures leads to selective growth on silicon substrate. Next, the adsorption and the reaction of silicon precursor was simulated on H-terminated silicon (100) substrate and on OH-terminated β-cristobalite substrate. The adsorption and reaction of a SiH2Cl2 molecule are spontaneous for both Si and SiO2 substrates. However, the energy barrier for reaction is very small (6×10-4 eV) for Si substrate, whereas the energy barrier is high (0.33 eV) for SiO2 substrate. This makes the differences in growth rate, which also supports the experimental results in literature.

Controlling Heterogeneous Catalysis of Water Dissociation Using Cu-Ni Bimetallic Alloy Surfaces: A Quantum Dynamics Study.

PubMed

Ray, Dhiman; Ghosh, Smita; Tiwari, Ashwani Kumar

2018-06-07

Copper-Nickel bimetallic alloys are emerging heterogeneous catalysts for water dissociation which is the rate determining step of industrially important Water Gas Shift (WGS) reaction. Yet, the detailed quantum dynamics studies of water-surface scattering in literature are limited to pure metal surfaces. We present here, a three dimensional wave-packet dynamics study of water dissociation on Cu-Ni alloy surfaces, using a pseudo diatomic model of water on a London-Eyring-Polanyi-Sato (LEPS) potential energy surface in order to study the effect of initial vibration, rotation and orientation of water molecule on reactivity. For all the chosen surfaces reactivity increases significantly with vibrational excitation. In general, for lower vibrational states the reactivity increases with increasing rotational excitation but it decreases in higher vibrational states. Molecular orientation strongly affects reactivity by helping the molecule to align along the reaction path at higher vibrational states. For different alloys, the reaction probability follows the trend of barrier heights and the surfaces having all Ni atoms in the uppermost layer are much more reactive than the ones with Cu atoms. Hence the nature of the alloy surface and initial quantum state of the incoming molecule significantly influence the reactivity in surface catalyzed water dissociation.

Application of classical thermodynamic principles to the study of oceanic overturning circulation

NASA Astrophysics Data System (ADS)

Gade, Herman G.; Gustafsson, Karin E.

2004-08-01

Stationary deep-reaching overturning circulation in the ocean is studied by means of classical thermodynamic methods employing closed cycles in pV-space (p, pressure; V, volume). From observed (or computed) density fields, the pV-method may be used to infer the power required for driving a circulation with a given mass flux, or, if the available power is known, the resulting mass flux of the circulation may be assessed. Here, the circulation is assumed to be driven by diapycnal mixing caused by internal disturbances of meteorological and tidal origin and from transfer of geothermal heat through the ocean bottom. The analysis is developed on the basis that potential energy produced by any of these mechanisms is available for driving a circulation of the water masses above its level of generation. The method also takes into account secondary generated potential energy resulting from turbulence developed by the ensuing circulation.Models for different types of circulation are developed and applied to four types of hemispheric circulation with deep-water formation, convection and sinking in an idealized North Atlantic. Our calculations show that the energy input must exceed 15 J kg1 for a cycle to the bottom to exist. An energy supply of 2 TW would in that case support a constant vertical mass flux of 3.2 G kg s1 (3.1 Sv). Computed mass fluxes reaching the surface in the subtropics, corresponding to the same energy input, range between 2.3 5.2 G kg s1, depending on the type of convection/sinking involved. Much higher flux values ensue with ascending water masses reaching the surface at higher geographical latitudes.The study reveals also that compressibility of sea water does not enhance the circulation. An incompressible system, operating within the same mass flux and temperature range, would require about 25% less energy supply, provided that the circulation comprises the same water masses. It is furthermore shown that the meridional distribution of surface salinity, with higher values in the tropics and lower values in regions of deep-water formation, actually enhances the circulation in comparison with one of a more uniform surface salinity. With a homohaline North Atlantic, operating within the same temperature range as presently observed, an increase of 66% of power supply would be required in order that the mass flux of the overturning circulation should remain the same.

Role of LiCoO 2 Surface Terminations in Oxygen Reduction and Evolution Kinetics

DOE PAGES

Han, Binghong; Qian, Danna; Risch, Marcel; ...

2015-03-22

Oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) activities of LiCoO 2 nanorods with sizes in the range from 9 to 40 nm were studied in alkaline solution. The sides of these nanorods were terminated with low-index surfaces such as (003) while the tips were terminated largely with high-index surfaces such as (104) as revealed by high-resolution transmission electron microscopy. Electron energy loss spectroscopy demonstrated that low-spin Co 3+ prevailed on the sides, while the tips exhibited predominantly high- or intermediate-spin Co 3+. We correlated the electronic and atomic structure to higher specific ORR and OER activities at themore » tips as compared to the sides, which was accompanied by more facile redox of Co 2+/3+ and higher charge transferred per unit area. These findings highlight the critical role of surface terminations and electronic structures of transition metal oxides on the ORR and OER activity.« less

Thermal Properties and Energy Fluxes in Pre-monsoon Season of 2016 at the Ponkar Debris-Covered Glacier, Manang, Nepal Himalaya

NASA Astrophysics Data System (ADS)

Chand, M. B.; Kayastha, R. B.; Armstrong, R. L.

2016-12-01

Himalayan glaciers are characterized by the presence of extensive debris cover in ablation areas. It is essential to understand the thermal properties and assess the effect of debris in glacier ice melt rate in debris-covered glaciers. Meteorological conditions are recorded on the lower ablation zone of the debris-covered Ponkar Glacier, Bhimthang, Manang, Nepal during pre-monsoon season of 2016. Debris temperature at different depths is monitored for winter and pre-monsoon season to estimate the effective heat conduction. Similarly, melt under the debris is also measured for pre-monsoon season. The incoming and outgoing shortwave radiations are measured at 2 m above the surface and other variables including air temperature, humidity, wind speed, and precipitation are used to estimate surface energy balance. Energy flux is dominated by net shortwave radiation as the foremost source of melting, where contribution of net longwave radiation, sensible, latent, and conductive heat flux is low. The daily average temperature gradients of the debris layer from surface to 30 cm below for winter and pre-monsoon seasons are 0.04 oC cm-1 and 0.23 oC cm-1, respectively. Debris thermal conductivities are 0.30 W m-1 K-1 and 1.69 W m-1 K-1 for the winter and pre-monsoon season, respectively. The higher value of conductivity during pre-monsoon season is due to the higher air temperature and increased precipitation compared to the winter months. The daily mean measured ice melt under a debris layer of 11-20 cm ranges from 0.6 to 1.1 cm. Estimation of melt at a few points can be used to estimate the general melting pattern for the glacier surface, which can be improved by using the spatial distribution of debris thickness and surface temperature.

Upconverting core-shell nanocrystals with high quantum yield under low irradiance: On the role of isotropic and thick shells

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

Fischer, Stefan; Goldschmidt, Jan Christoph; Johnson, Noah J. J.

2015-11-21

Colloidal upconverter nanocrystals (UCNCs) that convert near-infrared photons to higher energies are promising for applications ranging from life sciences to solar energy harvesting. However, practical applications of UCNCs are hindered by their low upconversion quantum yield (UCQY) and the high irradiances necessary to produce relevant upconversion luminescence. Achieving high UCQY under practically relevant irradiance remains a major challenge. The UCQY is severely limited due to non-radiative surface quenching processes. We present a rate equation model for migration of the excitation energy to show that surface quenching does not only affect the lanthanide ions directly at the surface but also manymore » other lanthanide ions quite far away from the surface. The average migration path length is on the order of several nanometers and depends on the doping as well as the irradiance of the excitation. Using Er{sup 3+}-doped β-NaYF{sub 4} UCNCs, we show that very isotropic and thick (∼10 nm) β-NaLuF{sub 4} inert shells dramatically reduce the surface-related quenching processes, resulting in much brighter upconversion luminescence at simultaneously considerably lower irradiances. For these UCNCs embedded in poly(methyl methacrylate), we determined an internal UCQY of 2.0% ± 0.2% using an irradiance of only 0.43 ± 0.03 W/cm{sup 2} at 1523 nm. Normalized to the irradiance, this UCQY is 120× higher than the highest values of comparable nanomaterials in the literature. Our findings demonstrate the important role of isotropic and thick shells in achieving high UCQY at low irradiances from UCNCs. Additionally, we measured the additional short-circuit current due to upconversion in silicon solar cell devices as a proof of concept and to support our findings determined using optical measurements.« less

Diffusion and surface alloying of gradient nanostructured metals

PubMed Central

Lu, Ke

2017-01-01

Gradient nanostructures (GNSs) have been optimized in recent years for desired performance. The diffusion behavior in GNS metals is crucial for understanding the diffusion mechanism and relative characteristics of different interfaces that provide fundamental understanding for advancing the traditional surface alloying processes. In this paper, atomic diffusion, reactive diffusion, and surface alloying processes are reviewed for various metals with a preformed GNS surface layer. We emphasize the promoted atomic diffusion and reactive diffusion in the GNS surface layer that are related to a higher interfacial energy state with respect to those in relaxed coarse-grained samples. Accordingly, different surface alloying processes, such as nitriding and chromizing, have been modified significantly, and some diffusion-related properties have been enhanced. Finally, the perspectives on current research in this field are discussed. PMID:28382244

From Aβ Filament to Fibril: Molecular Mechanism of Surface-Activated Secondary Nucleation from All-Atom MD Simulations.

PubMed

Schwierz, Nadine; Frost, Christina V; Geissler, Phillip L; Zacharias, Martin

2017-02-02

Secondary nucleation pathways in which existing amyloid fibrils catalyze the formation of new aggregates and neurotoxic oligomers are of immediate importance for the onset and progression of Alzheimer's disease. Here, we apply extensive all-atom molecular dynamics simulations in explicit water to study surface-activated secondary nucleation pathways at the extended lateral β-sheet surface of a preformed Aβ 9-40 filament. Calculation of free-energy profiles allows us to determine binding free energies and conformational intermediates for nucleation complexes consisting of 1-4 Aβ peptides. In addition, we combine the free-energy profiles with position-dependent diffusion profiles to extract complementary kinetic information and macroscopic growth rates. Single monomers bind to the β-sheet surface in a disordered, hydrophobically collapsed conformation, whereas dimers and larger oligomers can retain a cross-β conformation resembling a more ordered fibril structure. The association processes during secondary nucleation follow a dock/lock mechanism consisting of a fast initial encounter phase (docking) and a slow structural rearrangement phase (locking). The major driving forces for surface-activated secondary nucleation are the release of a large number of hydration water molecules and the formation of hydrophobic interface contacts, the latter being in contrast to the elongation process at filament tips, which is dominated by the formation of stable and highly specific interface hydrogen bonds. The calculated binding free energies and the association rates for the attachment of Aβ monomers and oligomers to the extended lateral β-sheet surface of the filament seed are higher compared to those for elongation at the filament tips, indicating that secondary nucleation pathways can become important once a critical concentration of filaments has formed.

Calculation of Protein Heat Capacity from Replica-Exchange Molecular Dynamics Simulations with Different Implicit Solvent Models

DTIC Science & Technology

2008-10-30

rigorous Poisson-based methods generally apply a Lee-Richards mo- lecular surface.9 This surface is considered the de facto description for continuum...definition and calculation of the Born radii. To evaluate the Born radii, two approximations are invoked. The first is the Coulomb field approximation (CFA...energy term, and depending on the particular GB formulation, higher-order non- Coulomb correction terms may be added to the Born radii to account for the

Joining the un-joinable: adhesion between low surface energy polymers using tetrapodal ZnO linkers.

PubMed

Jin, Xin; Strueben, Jan; Heepe, Lars; Kovalev, Alexander; Mishra, Yogendra K; Adelung, Rainer; Gorb, Stanislav N; Staubitz, Anne

2012-11-08

Tetrapodal ZnO crystals are used for mechanical interlocking of PTFE and cross-linked PDMS, classically non-adhesive polymers. This novel approach is straightforward and easily applicable and leads to a peel strength that is higher than 200 N m(-1) without chemical modification of the surfaces. The shape of these fillers emerged as a crucial aspect of the interlocking mechanism. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Modeling hydrological controls on variations in peat water content, water table depth, and surface energy exchange of a boreal western Canadian fen peatland

NASA Astrophysics Data System (ADS)

Mezbahuddin, M.; Grant, R. F.; Flanagan, L. B.

2016-08-01

Improved predictive capacity of hydrology and surface energy exchange is critical for conserving boreal peatland carbon sequestration under drier and warmer climates. We represented basic processes for water and O2 transport and their effects on ecosystem water, energy, carbon, and nutrient cycling in a process-based model ecosys to simulate effects of seasonal and interannual variations in hydrology on peat water content, water table depth (WTD), and surface energy exchange of a Western Canadian fen peatland. Substituting a van Genuchten model (VGM) for a modified Campbell model (MCM) in ecosys enabled a significantly better simulation of peat moisture retention as indicated by higher modeled versus measured R2 and Willmot's index (d) with VGM (R2 0.7, d 0.8) than with MCM (R2 0.25, d 0.35) for daily peat water contents from a wetter year 2004 to a drier year 2009. With the improved peat moisture simulation, ecosys modeled hourly WTD and energy fluxes reasonably well (modeled versus measured R2: WTD 0.6, net radiation 0.99, sensible heat >0.8, and latent heat >0.85). Gradually declining ratios of precipitation to evapotranspiration and of lateral recharge to discharge enabled simulation of a gradual drawdown of growing season WTD and a consequent peat drying from 2004 to 2009. When WTD fell below a threshold of 0.35 m below the hollow surface, intense drying of mosses in ecosys caused a simulated reduction in evapotranspiration and an increase in Bowen ratio during late growing season that were consistent with measurements. Hence, using appropriate water desorption curve coupled with vertical-lateral hydraulic schemes is vital to accurately simulate peatland hydrology and energy balance.

Ultrahigh-power micrometre-sized supercapacitors based on onion-like carbon.

PubMed

Pech, David; Brunet, Magali; Durou, Hugo; Huang, Peihua; Mochalin, Vadym; Gogotsi, Yury; Taberna, Pierre-Louis; Simon, Patrice

2010-09-01

Electrochemical capacitors, also called supercapacitors, store energy in two closely spaced layers with opposing charges, and are used to power hybrid electric vehicles, portable electronic equipment and other devices. By offering fast charging and discharging rates, and the ability to sustain millions of cycles, electrochemical capacitors bridge the gap between batteries, which offer high energy densities but are slow, and conventional electrolytic capacitors, which are fast but have low energy densities. Here, we demonstrate microsupercapacitors with powers per volume that are comparable to electrolytic capacitors, capacitances that are four orders of magnitude higher, and energies per volume that are an order of magnitude higher. We also measured discharge rates of up to 200 V s(-1), which is three orders of magnitude higher than conventional supercapacitors. The microsupercapacitors are produced by the electrophoretic deposition of a several-micrometre-thick layer of nanostructured carbon onions with diameters of 6-7 nm. Integration of these nanoparticles in a microdevice with a high surface-to-volume ratio, without the use of organic binders and polymer separators, improves performance because of the ease with which ions can access the active material. Increasing the energy density and discharge rates of supercapacitors will enable them to compete with batteries and conventional electrolytic capacitors in a number of applications.

Ultrahigh-power micrometre-sized supercapacitors based on onion-like carbon

NASA Astrophysics Data System (ADS)

Pech, David; Brunet, Magali; Durou, Hugo; Huang, Peihua; Mochalin, Vadym; Gogotsi, Yury; Taberna, Pierre-Louis; Simon, Patrice

2010-09-01

Electrochemical capacitors, also called supercapacitors, store energy in two closely spaced layers with opposing charges, and are used to power hybrid electric vehicles, portable electronic equipment and other devices. By offering fast charging and discharging rates, and the ability to sustain millions of cycles, electrochemical capacitors bridge the gap between batteries, which offer high energy densities but are slow, and conventional electrolytic capacitors, which are fast but have low energy densities. Here, we demonstrate microsupercapacitors with powers per volume that are comparable to electrolytic capacitors, capacitances that are four orders of magnitude higher, and energies per volume that are an order of magnitude higher. We also measured discharge rates of up to 200 V s-1, which is three orders of magnitude higher than conventional supercapacitors. The microsupercapacitors are produced by the electrophoretic deposition of a several-micrometre-thick layer of nanostructured carbon onions with diameters of 6-7 nm. Integration of these nanoparticles in a microdevice with a high surface-to-volume ratio, without the use of organic binders and polymer separators, improves performance because of the ease with which ions can access the active material. Increasing the energy density and discharge rates of supercapacitors will enable them to compete with batteries and conventional electrolytic capacitors in a number of applications.

Defining the Post-Machined Sub-surface in Austenitic Stainless Steels

NASA Astrophysics Data System (ADS)

Srinivasan, N.; Sunil Kumar, B.; Kain, V.; Birbilis, N.; Joshi, S. S.; Sivaprasad, P. V.; Chai, G.; Durgaprasad, A.; Bhattacharya, S.; Samajdar, I.

2018-04-01

Austenitic stainless steels grades, with differences in chemistry, stacking fault energy, and thermal conductivity, were subjected to vertical milling. Anodic potentiodynamic polarization was able to differentiate (with machining speed/strain rate) between different post-machined sub-surfaces in SS 316L and Alloy A (a Cu containing austenitic stainless steel: Sanicroe 28™), but not in SS 304L. However, such differences (in the post-machined sub-surfaces) were revealed in surface roughness, sub-surface residual stresses and misorientations, and in the relative presence of sub-surface Cr2O3 films. It was shown, quantitatively, that higher machining speed reduced surface roughness and also reduced the effective depths of the affected sub-surface layers. A qualitative explanation on the sub-surface microstructural developments was provided based on the temperature-dependent thermal conductivity values. The results herein represent a mechanistic understanding to rationalize the corrosion performance of widely adopted engineering alloys.

Defining the Post-Machined Sub-surface in Austenitic Stainless Steels

NASA Astrophysics Data System (ADS)

Srinivasan, N.; Sunil Kumar, B.; Kain, V.; Birbilis, N.; Joshi, S. S.; Sivaprasad, P. V.; Chai, G.; Durgaprasad, A.; Bhattacharya, S.; Samajdar, I.

2018-06-01

Austenitic stainless steels grades, with differences in chemistry, stacking fault energy, and thermal conductivity, were subjected to vertical milling. Anodic potentiodynamic polarization was able to differentiate (with machining speed/strain rate) between different post-machined sub-surfaces in SS 316L and Alloy A (a Cu containing austenitic stainless steel: Sanicroe 28™), but not in SS 304L. However, such differences (in the post-machined sub-surfaces) were revealed in surface roughness, sub-surface residual stresses and misorientations, and in the relative presence of sub-surface Cr2O3 films. It was shown, quantitatively, that higher machining speed reduced surface roughness and also reduced the effective depths of the affected sub-surface layers. A qualitative explanation on the sub-surface microstructural developments was provided based on the temperature-dependent thermal conductivity values. The results herein represent a mechanistic understanding to rationalize the corrosion performance of widely adopted engineering alloys.

Defect formation energy in pyrochlore: the effect of crystal size

NASA Astrophysics Data System (ADS)

Wang, Jianwei; Ewing, Rodney C.; Becker, Udo

2014-09-01

Defect formation energies of point defects of two pyrochlores Gd2Ti2O7 and Gd2Zr2O7 as a function of crystal size were calculated. Density functional theory with plane-wave basis sets and the projector-augmented wave method were used in the calculations. The results show that the defect formation energies of the two pyrochlores diverge as the size decreases to the nanometer range. For Gd2Ti2O7 pyrochlore, the defect formation energy is higher at nanometers with respect to that of the bulk, while it is lower for Gd2Zr2O7. The lowest defect formation energy for Gd2Zr2O7 is found at 15-20 Å. The different behaviors of the defect formation energies as a function of crystal size are caused by different structural adjustments around the defects as the size decreases. For both pyrochlore compositions at large sizes, the defect structures are similar to those of the bulk. As the size decreases, for Gd2Ti2O7, additional structure distortions appear at the surfaces, which cause the defect formation energy to increase. For Gd2Zr2O7, additional oxygen Frenkel pair defects are introduced, which reduce the defect formation energy. As the size further decreases, increased structure distortions occur at the surfaces, which cause the defect formation energy to increase. Based on a hypothesis that correlates the energetics of defect formation and radiation response for complex oxides, the calculated results suggest that at nanometer range Gd2Ti2O7 pyrochlore is expected to have a lower radiation tolerance, and those of Gd2Zr2O7 pyrochlore to have a higher radiation tolerance. The highest radiation tolerance for Gd2Zr2O7 pyrochlore is expected to be found at ˜2 nanometers.

Monte Carlo simulations in CT for the study of the surface air kerma and energy imparted to phantoms of varying size and position

NASA Astrophysics Data System (ADS)

Avilés Lucas, P.; Dance, D. R.; Castellano, I. A.; Vañó, E.

2004-04-01

A Monte Carlo computational model of CT has been developed and used to investigate the effect of various physical factors on the surface air kerma length product, the peak surface air kerma, the air kerma length product within a phantom and the energy imparted. The factors investigated were the bow-tie filter and the size, shape and position of a phantom which simulates the patient. The calculations show that the surface air kerma length product and the maximum surface air kerma are mainly dependent on phantom position and decrease along the vertical axis of the CT plane as the phantom surface moves away from the isocentre along this axis. As a result, measurements using standard body dosimetry phantoms may underestimate the skin dose for real patients. This result is specially important for CT fluoroscopic procedures: for an adult patient the peak skin dose can be 37% higher than that estimated with a standard measurement on the body AAPM (American Association of Physicists in Medicine) phantom. The results also show that the energy imparted to a phantom is mainly influenced by phantom size and is nearly independent of phantom position (within 3%) and shape (up to 5% variation). However, variations of up to 30% were found for the air kerma to regions within the AAPM body phantom when it is moved vertically. This highlights the importance of calculating doses to organs taking into account their size and position within the gantry.

Performance Improvement of Polymer Solar Cells by Surface-Energy-Induced Dual Plasmon Resonance.

PubMed

Yao, Mengnan; Shen, Ping; Liu, Yan; Chen, Boyuan; Guo, Wenbin; Ruan, Shengping; Shen, Liang

2016-03-09

The surface plasmon resonance (SPR) effect of metal nanoparticles (MNPs) is effectively applied on polymer solar cells (PSCs) to improve power conversion efficiency (PCE). However, universality of the reported results mainly focused on utilizing single type of MNPs to enhance light absorption only in specific narrow wavelength range. Herein, a surface-energy-induced dual MNP plasmon resonance by thermally evaporating method was presented to achieve the absorption enhancement in wider range. The differences of surface energy between silver (Ag), gold (Au), and tungsten trioxide (WO3) compared by contact angle images enable Ag and Au prefer to respectively aggregate into isolated islands rather than films at the initial stage of the evaporation process, which was clearly demonstrated in the atomic force microscopy (AFM) measurement. The sum of plasmon-enhanced wavelength range induced by both Ag NPs (350-450 nm) and Au NPs (450-600 nm) almost cover the whole absorption spectra of active layers, which compatibly contribute a significant efficiency improvement from 4.57 ± 0.16 to 6.55 ± 0.12% compared to the one without MNPs. Besides, steady state photoluminescence (PL) measurements provide strong evidence that the SPR induced by the Ag-Au NPs increase the intensity of light absorption. Finally, ultraviolet photoelectron spectroscopy (UPS) reveals that doping Au and Ag causes upper shift of both the work function and valence band of WO3, which is directly related to hole collection ability. We believe the surface-energy-induced dual plasmon resonance enhancement by simple thermally evaporating technique might pave the way toward higher-efficiency PSCs.

Adhesion, friction, and wear behavior of clean metal-ceramic couples

NASA Technical Reports Server (NTRS)

Miyoshi, Kazuhisa

1995-01-01

When a clean metal is brought into contact with a clean, harder ceramic in ultrahigh vacuum, strong bonds form between the two materials. The interfacial bond strength between the metal and ceramic surfaces in sliding contact is generally greater than the cohesive bond strength in the metal. Thus, fracture of the cohesive bonds in the metal results when shearing occurs. These strong interfacial bonds and the shearing fracture in the metal are the main causes of the observed wear behavior and the transfer of the metal to the ceramic. In the literature, the surface energy (bond energy) per unit area of the metal is shown to be related to the degree of interfacial bond strength per unit area. Because the two materials of a metal-ceramic couple have markedly different ductilities, contact can cause considerable plastic deformation of the softer metal. It is the ductility of the metal, then, that determines the real area of contact. In general, the less ductile the metal, the smaller the real area of contact. The coefficient of friction for clean surfaces of metal-ceramic couples correlates with the metals total surface energy in the real area of contact gamma A (which is the product of the surface energy per unit area of the metal gamma and the real area of contact (A)). The coefficient of friction increases as gamma A increases. Furthermore, gamma A is associated with the wear and transfer of the metal at the metal-ceramic interface: the higher the value of gamma A, the greater the wear and transfer of the metal.

The variability, structure and energy conversion of the northern hemisphere traveling waves simulated in a Mars general circulation model

NASA Astrophysics Data System (ADS)

Wang, Huiqun; Toigo, Anthony D.

2016-06-01

Investigations of the variability, structure and energetics of the m = 1-3 traveling waves in the northern hemisphere of Mars are conducted with the MarsWRF general circulation model. Using a simple, annually repeatable dust scenario, the model reproduces many general characteristics of the observed traveling waves. The simulated m = 1 and m = 3 traveling waves show large differences in terms of their structures and energetics. For each representative wave mode, the geopotential signature maximizes at a higher altitude than the temperature signature, and the wave energetics suggests a mixed baroclinic-barotropic nature. There is a large contrast in wave energetics between the near-surface and higher altitudes, as well as between the lower latitudes and higher latitudes at high altitudes. Both barotropic and baroclinic conversions can act as either sources or sinks of eddy kinetic energy. Band-pass filtered transient eddies exhibit strong zonal variations in eddy kinetic energy and various energy transfer terms. Transient eddies are mainly interacting with the time mean flow. However, there appear to be non-negligible wave-wave interactions associated with wave mode transitions. These interactions include those between traveling waves and thermal tides and those among traveling waves.

Dynamics of organic and inorganic carbon in surface sediments of the Yellow River Estuary

NASA Astrophysics Data System (ADS)

Yu, Z.; Wang, X.; Liu, X.; Zhang, E.; Hang, F.

2017-12-01

Estuarine sediment is an important carbon reservoir thus may play an important role in the global carbon cycle. However, little is known on the dynamics of organic carbon (OC) and inorganic carbon (IC) in the surface sediment of the Yellow River Estuary, a large estuary in northern China. In this study, we applied element analyses and isotopic approach to study spatial distribution and sources of OC and IC in the Yellow River Estuary. We found that TIC concentration (6.3-20.1 g kg-1) was much higher than TOC (0.2-4.4 g kg-1) in the surface sediment. There showed a large spatial variability in TOC and TIC and their stable isotopes. Both TOC and TIC were higher to the north (2.6 and 14.5 g kg-1) than to the south (1.6 and 12.2 g kg-1), except in the southern bay where TOC and TIC reached 2.7 and 15.4 g kg-1, respectively. Generally, TOC and TIC in our study area was mainly autochthonous. The lower TOC values in the south section were due to relatively higher kinetic energy level whereas the higher values in the bay was attributable to terrigenous matters accumulation and lower kinetic energy level. However, the southern bay revealed the most negative δ13Corg and δ13Ccarb, suggesting that there might exist some transfer of OC to IC in the section. Our study points out that the dynamics of sedimentary carbon in the Yellow River Estuary is influenced by multiple and complex processes, and highlights the importance of carbonate in carbon sequstration.

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

Moritzer, E., E-mail: elmar.moritzer@ktp.upb.de; Leister, C., E-mail: elmar.moritzer@ktp.upb.de

The industrial use of atmospheric pressure plasmas in the plastics processing industry has increased significantly in recent years. Users of this treatment process have the possibility to influence the target values (e.g. bond strength or surface energy) with the help of kinematic and electrical parameters. Until now, systematic procedures have been used with which the parameters can be adapted to the process or product requirements but only by very time-consuming methods. For this reason, the relationship between influencing values and target values will be examined based on the example of a pretreatment in the bonding process with the help ofmore » statistical experimental design. Because of the large number of parameters involved, the analysis is restricted to the kinematic and electrical parameters. In the experimental tests, the following factors are taken as parameters: gap between nozzle and substrate, treatment velocity (kinematic data), voltage and duty cycle (electrical data). The statistical evaluation shows significant relationships between the parameters and surface energy in the case of polypropylene. An increase in the voltage and duty cycle increases the polar proportion of the surface energy, while a larger gap and higher velocity leads to lower energy levels. The bond strength of the overlapping bond is also significantly influenced by the voltage, velocity and gap. The direction of their effects is identical with those of the surface energy. In addition to the kinematic influences of the motion of an atmospheric pressure plasma jet, it is therefore especially important that the parameters for the plasma production are taken into account when designing the pretreatment processes.« less

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

Hong, Mina; Moreland, K. Trent; Chen, Jiajun

Here, we investigated the roles of three proteins associated with the formation of otoconia including fetuin A, osteopontin (OPN), and otoconin 90 (OC90). In situ atomic force microscopy (AFM) studies of the effects of these proteins on the growth of atomic steps on calcite surfaces were performed to obtain insight into their effects on the growth kinetics. We also used scanning electron microscopy to examine the effects of these proteins on crystal morphology. All three proteins were found to be potent inhibitors of calcite growth, although fetuin A promoted growth at concentrations below about 40 nM and only became anmore » inhibitor at higher concentrations. We then used in situ optical microscopy to observe calcite nucleation on films of these proteins adsorbed onto mica surfaces. By measuring the calcite nucleation rate as a function of supersaturation, the value of the interfacial energy that controls the free energy barrier to heterogeneous nucleation was determined for each protein. OPN and OC90 films led to significantly reduced interfacial energies as compared to the value for homogeneous calcite nucleation in bulk solution. The value for fetuin A was equal to that for bulk solution within experimental error. Zeta potential measurements showed all of the proteins possessed negative surface charge and varied in magnitude according to sequence fetuin A > OC90 > OPN. In addition, the interfacial energies exhibited an inverse scaling with the zeta potential. In analogy to previous measurements on polysaccharide films, this scaling indicates the differences between the proteins arise from the effect of protein surface charge on the solution–substrate interfacial energy.« less

Avalanche photodiode for measurement of low-energy electrons

NASA Astrophysics Data System (ADS)

Ogasawara, K.; Asamura, K.; Mukai, T.; Saito, Y.

2005-06-01

We report on the performance of an Avalanche Photodiode (APD) produced by Hamamatsu Photonics Co. Ltd. (Type Z7966-20) for measurements of low energy electrons. We have set up an electron gun, which can generate a 1-20 keV electron beam impinging onto the APD in a vacuum chamber. The result shows that the pulse height distribution (PHD) of the APD signal exhibits a significant peak for electrons with energies above 8 keV, and the variation of the PHD peak shows a good linearity with the energy of incident electrons. The energy resolution is quite good, though it slightly depends on the electron energy. In the case of low-energies (lower than 10 keV), the pulse height distribution has a characteristic tail on the low energy side, and the energy resolution becomes a little worse. The position of the peak appears on a slightly lower channel than is expected from data at higher energies (near 20 keV). Qualitatively, the low-energy tail is caused by the dead-layer on the surface of the device. The nonlinearity and the worse resolution of the peaks for higher energy electrons may have resulted from a space-charge effect due to created e-h pairs. For a quantitative understanding, we have made a Monte Carlo particle simulation of charge transport and collection inside the APD.

Specific energy consumption and quality of wood pellets produced using high-moisture lodgepole pine grind in a flat die pellet mill

DOE PAGES

Tumuluru, Jaya Shankar

2016-04-16

In the present study a Box–Behnken experimental design was used to understand the effect of the moisture content of lodgepole pine grind (33–39%, w.b.), die speed (40–60 Hz) and preheating temperature (30–90 °C) on the pellet quality and specific energy consumption. The partially dried pellets produced had high-moisture content in the range of 19–28% (w.b.), and were further dried to <9% (w.b.) in a mechanical oven set at 70 °C for 3 h. Dried pellets were further evaluated for pellet moisture content, unit, bulk, tapped density, and durability. Response surface models developed for the product properties have adequately described themore » process based on coefficient of determination values. Surface plots developed indicated higher unit, bulk, and tapped density (1050, 520, 560 kg/m 3) are achievable at 33–35% (w.b.) moisture content of the lodgepole pine grind, die speed of 60 Hz and preheating temperature of 30–60 °C. Higher moisture content of 39% (w.b) reduced unit, bulk, and tapped density to <912, 396, and 452 kg/m 3. Higher durability values of >95% were obtained at 33–35% (w.b.) at lower preheating temperatures of 30–50 °C and higher die speed of >50 Hz. At 33% (w.b.) moisture content of the lodgepole pine grind, preheating temperature of 90 °C, and die speed of 60 Hz, the observed specific energy consumption was <116 kW h/ton. As a result, scanning electron microscope studies indicated that lignin crosslinking is the primary reason for binding of the lodgepole pine grind at high-moisture content.« less

Impurity incorporation, deposition kinetics, and microstructural evolution in sputtered Ta films

NASA Astrophysics Data System (ADS)

Whitacre, Jay Fredric

There is an increasing need to control the microstructure in thin sputtered Ta films for application as high-temperature coatings or diffusion barriers in microelectronic interconnect structures. To this end, the relationship between impurity incorporation, deposition kinetics, and microstructural evolution was examined for room-temperature low growth rate DC magnetron sputtered Ta films. Impurity levels present during deposition were controlled by pumping the chamber to various base pressures before growth. Ar pressures ranging from 2 to 20 mTorr were used to create contrasting kinetic environments in the sputter gas. This affected both the distribution of adatom kinetic energies at the substrate as well as the rate of impurity desorption from the chamber walls: at higher Ar pressures adatoms has lower kinetic energies, and there was an increase in impurity concentration. X-ray diffraction, high-resolution transmission electron microscopy (HREM), transmission electron diffraction (TED), scanning electron microscopy (SEM), secondary ion mass spectrometry (SIMS), and x-ray photoelectron. spectroscopy (XPS) were used to examine film crystallography, microstructure, and composition. A novel laboratory-based in-situ x-ray diffractometer was constructed. This new set-up allowed for the direct observation of microstructural evolution during growth. Films deposited at increasingly higher Ar pressures displayed a systematic decrease in grain size and degree of texturing, while surface morphology was found to vary from a nearly flat surface to a rough surface with several length scales of organization. In-situ x-ray results showed that the rate of texture evolution was found to be much higher in films grown using lower Ar pressures. These effects were studied in films less than 200 A thick using high resolution x-ray diffraction in conjunction with a synchrotron light source (SSRL B.L. 7-2). Films grown using higher Ar pressures (above 10 mTorr) with a pre-growth base pressure of 1 x 10--6 Torr had grains less than 10 nm in diameter and significant amorphous content Calculated radial distribution functions show a significant increase in average inter-atomic spacing in films grown using higher base pressures and Ar pressures. The amorphous content in the films was determined via comparison between ideal crystalline diffraction patterns and actual data. Thinner films grown at higher Ar pressures had relatively greater amorphous content. Real-time process control using the in-situ diffractometer was also demonstrated. The effects observed are discussed in the context of previous theories and experiments that document room-temperature sputter film growth. The changes in film microstructure observed were impurity mediated. Specifically, oxygen desorbed from the chamber walls during growth were incorporated into the film and subsequently limited grain development and texturing. A second phase consisting of amorphous Ta2O5 formed between the grain nuclei. Adatom kinetics played a role in determining surface morphology: at low Ar pressures (2 mTorr) significant adatom kinetic energies served to flattened the film surface, though impurity levels dominated grain development even in these conditions.

Ab initio calculation of the rotational spectrum of methane vibrational ground state

NASA Astrophysics Data System (ADS)

Cassam-Chenaï, P.; Liévin, J.

2012-05-01

In a previous article we have introduced an alternative perturbation scheme to the traditional one starting from the harmonic oscillator, rigid rotator Hamiltonian, to find approximate solutions of the spectral problem for rotation-vibration molecular Hamiltonians. The convergence of our method for the methane vibrational ground state rotational energy levels was quicker than that of the traditional method, as expected, and our predictions were quantitative. In this second article, we study the convergence of the ab initio calculation of effective dipole moments for methane within the same theoretical frame. The first order of perturbation when applied to the electric dipole moment operator of a spherical top gives the expression used in previous spectroscopic studies. Higher orders of perturbation give corrections corresponding to higher centrifugal distortion contributions and are calculated accurately for the first time. Two potential energy surfaces of the literature have been used for solving the anharmonic vibrational problem by means of the vibrational mean field configuration interaction approach. Two corresponding dipole moment surfaces were calculated in this work at a high level of theory. The predicted intensities agree better with recent experimental values than their empirical fit. This suggests that our ab initio dipole moment surface and effective dipole moment operator are both highly accurate.

Mesoporous tungsten oxynitride as electrocatalyst for promoting redox reactions of vanadium redox couple and performance of vanadium redox flow battery

NASA Astrophysics Data System (ADS)

Lee, Wonmi; Jo, Changshin; Youk, Sol; Shin, Hun Yong; Lee, Jinwoo; Chung, Yongjin; Kwon, Yongchai

2018-01-01

For enhancing the performance of vanadium redox flow battery (VRFB), a sluggish reaction rate issue of V2+/V3+ redox couple evaluated as the rate determining reaction should be addressed. For doing that, mesoporous tungsten oxide (m-WO3) and oxyniride (m-WON) structures are proposed as the novel catalysts, while m-WON is gained by NH3 heat treatment of m-WO3. Their specific surface area, crystal structure, surface morphology and component analysis are measured using BET, XRD, TEM and XPS, while their catalytic activity for V2+/V3+ redox reaction is electrochemically examined. As a result, the m-WON shows higher peak current, smaller peak potential difference, higher electron transfer rate constant and lower charge transfer resistance than other catalysts, like the m-WO3, WO3 nanoparticle and mesoporous carbon, proving that it is superior catalyst. Regarding the charge-discharge curve tests, the VRFB single cell employing the m-WON demonstrates high voltage and energy efficiencies, high specific capacity and low capacity loss rate. The excellent results of m-WON are due to the reasons like (i) reduced energy band gap, (ii) reaction familiar surface functional groups and (ii) greater electronegativity.

Free energy changes and components implicit in the MWC allosteric model for the cooperative oxygen binding of hemoglobin.#

PubMed Central

Bucci, Enrico

2013-01-01

Hill’s plots of oxygen binding isotherms reveal the presence of a transition between two different oxygen affinities at the beginning and end of the isotherm. They correspond to the two conformations anticipated by the MWC model, namely the T and R conformations at the beginning and end of oxygen binding, when the lower affinity of the T form develops into the higher affinity of the R form. The difference between the binding Gibbs free energies changes of the two affinities (ΔGL) is the free energy of binding cooperativity. Notably ΔGL is positive in favor of the T form, that moves to a higher energy level upon oxygen release. Osmotic stress reveals a higher volume/surface ratio of deoxyHb, with a positive ΔGW also in favor of the T form . Increasing protein concentration shifts the isotherms to the right indicating the formation of intermediate polymeric forms. Enthalpy of the intermediates show a strong absorption of heat at the third oxygenation step due to polymers formation with quinary, and above, structures. The disassembly of intermediate polymers releases energy with a negative ΔG that compensates and allow the positivity of ΔGL. High energy polymers are the barrier preventing the relaxation of the T and R conformations into one another. The MWC allosteric model is the best justification of oxygen binding cooperativity . PMID:23710673

Growth of AlGaN under the conditions of significant gallium evaporation: Phase separation and enhanced lateral growth

NASA Astrophysics Data System (ADS)

Mayboroda, I. O.; Knizhnik, A. A.; Grishchenko, Yu. V.; Ezubchenko, I. S.; Zanaveskin, Maxim L.; Kondratev, O. A.; Presniakov, M. Yu.; Potapkin, B. V.; Ilyin, V. A.

2017-09-01

The growth kinetics of AlGaN in NH3 MBE under significant Ga desorption was studied. It was found that the addition of gallium stimulates 2D growth and provides better morphology of films compared to pure AlN. The effect was experimentally observed at up to 98% desorption of the impinging gallium. We found that under the conditions of significant thermal desorption, larger amounts of gallium were retained at lateral boundaries of 3D surface features than at flat terraces because of the higher binding energy of Ga atoms at specific surface defects. The selective accumulation of gallium resulted in an increase in the lateral growth component through the formation of the Ga-enriched AlGaN phase at boundaries of 3D surface features. We studied the temperature dependence of AlGaN growth rate and developed a kinetic model analytically describing this dependence. As the model was in good agreement with the experimental data, we used it to estimate the increase in the binding energy of Ga atoms at surface defects compared to terrace surface sites using data on the Ga content in different AlGaN phases. We also applied first-principles calculations to the thermodynamic analysis of stable configurations on the AlN surface and then used these surface configurations to compare the binding energy of Ga atoms at terraces and steps. Both first-principles calculations and analytical estimations of the experimental results gave similar values of difference in binding energies; this value is 0.3 eV. Finally, it was studied experimentally whether gallium can act as a surfactant in AlN growth by NH3 MBE at elevated temperatures. Gallium application has allowed us to grow a 300 nm thick AlN film with a RMS surface roughness of 2.2 Å over an area of 10 × 10 μm and a reduced density of screw dislocations.

Surface energy and surface stress on vicinals by revisiting the Shuttleworth relation

NASA Astrophysics Data System (ADS)

Hecquet, Pascal

2018-04-01

In 1998 [Surf. Sci. 412/413, 639 (1998)], we showed that the step stress on vicinals varies as 1/L, L being the distance between steps, while the inter-step interaction energy primarily follows the law as 1/L2 from the well-known Marchenko-Parshin model. In this paper, we give a better understanding of the interaction term of the step stress. The step stress is calculated with respect to the nominal surface stress. Consequently, we calculate the diagonal surface stresses in both the vicinal system (x, y, z) where z is normal to the vicinal and the projected system (x, b, c) where b is normal to the nominal terrace. Moreover, we calculate the surface stresses by using two methods: the first called the 'Zero' method, from the surface pressure forces and the second called the 'One' method, by homogeneously deforming the vicinal in the parallel direction, x or y, and by calculating the surface energy excess proportional to the deformation. By using the 'One' method on the vicinal Cu(0 1 M), we find that the step deformations, due to the applied deformation, vary as 1/L by the same factor for the tensor directions bb and cb, and by twice the same factor for the parallel direction yy. Due to the vanishing of the surface stress normal to the vicinal, the variation of the step stress in the direction yy is better described by using only the step deformation in the same direction. We revisit the Shuttleworth formula, for while the variation of the step stress in the direction xx is the same between the two methods, the variation in the direction yy is higher by 76% for the 'Zero' method with respect to the 'One' method. In addition to the step energy, we confirm that the variation of the step stress must be taken into account for the understanding of the equilibrium of vicinals when they are not deformed.

High-efficient photo-electron transport channel in SiC constructed by depositing cocatalysts selectively on specific surface sites for visible-light H{sub 2} production

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

Wang, Da; Peng, Yuan; Wang, Qi

2016-04-18

Control cocatalyst location on a metal-free semiconductor to promote surface charge transfer for decreasing the electron-hole recombination is crucial for enhancing solar energy conversion. Based on the findings that some metals have an affinity for bonding with the specific atoms of polar semiconductors at a heterostructure interface, we herein control Pt deposition selectively on the Si sites of a micro-SiC photocatalyst surface via in-situ photo-depositing. The Pt-Si bond forming on the interface constructs an excellent channel, which is responsible for accelerating photo-electron transfer from SiC to Pt and then reducing water under visible-light. The hydrogen production is enhanced by twomore » orders of magnitude higher than that of bare SiC, and 2.5 times higher than that of random-depositing nano-Pt with the same loading amount.« less

Effect of rate of pyrolysis on the textural properties of naturally-templated porous carbons from alginic acid.

PubMed

Marriott, Andrew S; Hunt, Andrew J; Bergström, Ed; Thomas-Oates, Jane; Clark, James H

2016-09-01

The effect of pyrolysis rate on the properties of alginic acid-derived carbonaceous materials, termed Starbon ® , was investigated. Thermal Gravimetry-IR was used to prepare porous carbons up to 800 °C at several rates and highlighted increased CO 2 production at higher pyrolysis rates. N 2 porosimetry of the resultant carbons shows how pyrolysis rate affects both the mesopore structure and thus surface area and surface energy. Surface capacity of these carbons was analysed by methylene blue dye adsorption. In general, as the rate of pyrolysis increased, the mesopore content and adsorbent capacity decreased. It is considered here that the rapid production of volatiles at these higher rates causes structural collapse of the non-templated pore network. The work here demonstrates that pyrolysis rate is a key variable which needs to be controlled to maximise the textural properties of Starbon ® required for adsorption applications.

Huddling remodels gut microbiota to reduce energy requirements in a small mammal species during cold exposure.

PubMed

Zhang, Xue-Ying; Sukhchuluun, Gansukh; Bo, Ting-Bei; Chi, Qing-Sheng; Yang, Jun-Jie; Chen, Bin; Zhang, Lei; Wang, De-Hua

2018-06-08

Huddling is highly evolved as a cooperative behavioral strategy for social mammals to maximize their fitness in harsh environments. Huddling behavior can change psychological and physiological responses. The coevolution of mammals with their microbial communities confers fitness benefits to both partners. The gut microbiome is a key regulator of host immune and metabolic functions. We hypothesized that huddling behavior altered energetics and thermoregulation by shaping caecal microbiota in small herbivores. Brandt's voles (Lasiopodomys brandtii) were maintained in a group (huddling) or as individuals (separated) and were exposed to warm (23 ± 1 °C) and cold (4 ± 1 °C) air temperatures (T a ). Voles exposed to cold T a had higher energy intake, resting metabolic rate (RMR) and nonshivering thermogenesis (NST) than voles exposed to warm T a . Huddling voles had lower RMR and NST than separated voles in cold. In addition, huddling voles had a higher surface body temperature (T surface ), but lower core body temperature (T core ) than separated voles, suggesting a lower set-point of T core in huddling voles. Both cold and huddling induced a marked variation in caecal bacterial composition, which was associated with the lower T core . Huddling voles had a higher α and β-diversity, abundance of Lachnospiraceae and Veillonellaceae, but lower abundance of Cyanobacteria, Tenericutes, TM7, Comamonadaceae, and Sinobacteraceae than separated voles. Huddling or cold resulted in higher concentrations of short-chain fatty acids (SCFAs), particularly acetic acid and butyric acid when compared to their counterparts. Transplantation of caecal microbiota from cold-separated voles but not from cold-huddling voles induced significant increases in energy intake and RMR compared to that from warm-separated voles. These findings demonstrate that the remodeling of gut microbiota, which is associated with a reduction in host T core , mediates cold- and huddling-induced energy intake and thermoregulation and therefore orchestrates host metabolic and thermal homeostasis. It highlights the coevolutionary mechanism of host huddling and gut microbiota in thermoregulation and energy saving for winter survival in endotherms.

Design and fabrication of non silicon substrate based MEMS energy harvester for arbitrary surface applications

NASA Astrophysics Data System (ADS)

Balpande, Suresh S.; Pande, Rajesh S.

2016-04-01

Internet of Things (IoT) uses MEMS sensor nodes and actuators to sense and control objects through Internet. IOT deploys millions of chemical battery driven sensors at different locations which are not reliable many times because of frequent requirement of charging & battery replacement in case of underground laying, placement at harsh environmental conditions, huge count and difference between demand (24 % per year) and availability (energy density growing rate 8% per year). Energy harvester fabricated on silicon wafers have been widely used in manufacturing MEMS structures. These devices require complex fabrication processes, costly chemicals & clean room. In addition to this silicon wafer based devices are not suitable for curved surfaces like pipes, human bodies, organisms, or other arbitrary surface like clothes, structure surfaces which does not have flat and smooth surface always. Therefore, devices based on rigid silicon wafers are not suitable for these applications. Flexible structures are the key solution for this problems. Energy transduction mechanism generates power from free surrounding vibrations or impact. Sensor nodes application has been purposefully selected due to discrete power requirement at low duty cycle. Such nodes require an average power budget in the range of about 0.1 microwatt to 1 mW over a period of 3-5 seconds. Energy harvester is the best alternate source in contrast with battery for sensor node application. Novel design of Energy Harvester based on cheapest flexible non silicon substrate i.e. cellulose acetate substrate have been modeled, simulated and analyzed on COMSOL multiphysics and fabricated using sol-gel spin coating setup. Single cantilever based harvester generates 60-75 mV peak electric potential at 22Hz frequency and approximately 22 µW power at 1K-Ohm load. Cantilever array can be employed for generating higher voltage by replicating this structure. This work covers design, optimization, fabrication of harvester and schottky diodes based voltage multiplier.

Design and fabrication of non silicon substrate based MEMS energy harvester for arbitrary surface applications

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

Balpande, Suresh S., E-mail: balpandes@rknec.edu; Pande, Rajesh S.

Internet of Things (IoT) uses MEMS sensor nodes and actuators to sense and control objects through Internet. IOT deploys millions of chemical battery driven sensors at different locations which are not reliable many times because of frequent requirement of charging & battery replacement in case of underground laying, placement at harsh environmental conditions, huge count and difference between demand (24 % per year) and availability (energy density growing rate 8% per year). Energy harvester fabricated on silicon wafers have been widely used in manufacturing MEMS structures. These devices require complex fabrication processes, costly chemicals & clean room. In addition tomore » this silicon wafer based devices are not suitable for curved surfaces like pipes, human bodies, organisms, or other arbitrary surface like clothes, structure surfaces which does not have flat and smooth surface always. Therefore, devices based on rigid silicon wafers are not suitable for these applications. Flexible structures are the key solution for this problems. Energy transduction mechanism generates power from free surrounding vibrations or impact. Sensor nodes application has been purposefully selected due to discrete power requirement at low duty cycle. Such nodes require an average power budget in the range of about 0.1 microwatt to 1 mW over a period of 3-5 seconds. Energy harvester is the best alternate source in contrast with battery for sensor node application. Novel design of Energy Harvester based on cheapest flexible non silicon substrate i.e. cellulose acetate substrate have been modeled, simulated and analyzed on COMSOL multiphysics and fabricated using sol-gel spin coating setup. Single cantilever based harvester generates 60-75 mV peak electric potential at 22Hz frequency and approximately 22 µW power at 1K-Ohm load. Cantilever array can be employed for generating higher voltage by replicating this structure. This work covers design, optimization, fabrication of harvester and schottky diodes based voltage multiplier.« less

Effect of core quantum-dot size on power-conversion-efficiency for silicon solar-cells implementing energy-down-shift using CdSe/ZnS core/shell quantum dots.

PubMed

Baek, Seung-Wook; Shim, Jae-Hyoung; Seung, Hyun-Min; Lee, Gon-Sub; Hong, Jin-Pyo; Lee, Kwang-Sup; Park, Jea-Gun

2014-11-07

Silicon solar cells mainly absorb visible light, although the sun emits ultraviolet (UV), visible, and infrared light. Because the surface reflectance of a textured surface with SiNX film on a silicon solar cell in the UV wavelength region (250-450 nm) is higher than ∼27%, silicon solar-cells cannot effectively convert UV light into photo-voltaic power. We implemented the concept of energy-down-shift using CdSe/ZnS core/shell quantum-dots (QDs) on p-type silicon solar-cells to absorb more UV light. CdSe/ZnS core/shell QDs demonstrated clear evidence of energy-down-shift, which absorbed UV light and emitted green-light photoluminescence signals at a wavelength of 542 nm. The implementation of 0.2 wt% (8.8 nm QDs layer) green-light emitting CdSe/ZnS core/shell QDs reduced the surface reflectance of the textured surface with SiNX film on a silicon solar-cell from 27% to 15% and enhanced the external quantum efficiency (EQE) of silicon solar-cells to around 30% in the UV wavelength region, thereby enhancing the power conversion efficiency (PCE) for p-type silicon solar-cells by 5.5%.

Ta2O5 nanowires: a novel synthetic method and their solar energy utilization.

PubMed

Lü, Xujie; Ding, Shangjun; Lin, Tianquan; Mou, Xinliang; Hong, Zhanglian; Huang, Fuqiang

2012-01-14

Single-crystalline uniform Ta(2)O(5) nanowires are prepared by a novel synthetic route. The formation of the nanowires involves an oriented attachment process caused by the reduction of surface energy. The nanowires are successfully applied to photocatalytic H(2) evolution, contaminant degradation, and dye-sensitized solar cells (DSCs). The Ta(2)O(5)-based DSCs reveal a significant photovoltaic response, which has not been reported. As a photocatalyst, the Ta(2)O(5) nanowires possess high H(2) evolution efficiency under Xe lamp irradiation, nearly 27-fold higher than the commercial powders. A better performance of photocatalytic contaminant degradation is also observed. Such improvements are ascribed to better charge transport ability for the single-crystalline wire and a higher potential energy of the conduction band. This new synthetic approach using a water-soluble precursor provides a versatile way to prepare nanostructured metal oxides.

Rotational state modification and fast ortho-para conversion of H2 trapped within the highly anisotropic potential of Pd(210)

NASA Astrophysics Data System (ADS)

Ohno, S.; Ivanov, D.; Ogura, S.; Wilde, M.; Arguelles, E. F.; Diño, W. A.; Kasai, H.; Fukutani, K.

2018-02-01

The rotational state and ortho-para conversion of H2 on a Pd(210) surface is investigated with rotational-state-selective temperature-programmed desorption (RS-TPD) and theoretical calculations. The isotope dependence of TPD shows a higher desorption energy for D2 than that for H2, which is ascribed to the rotational and zero-point vibrational energies. The RS-TPD data show that the desorption energy of H2(J =1 ) (J : rotational quantum number) is higher than that of H2(J =0 ). This is due to the orientationally anisotropic potential confining the adsorbed H2, which is in agreement with theoretical calculations. Furthermore, the H2 desorption intensity ratio in J =1 and J =0 indicates fast ortho-para conversion in the adsorption state, which we estimate to be of the order of 1 s.

The “Carpet-3” air shower array to search for diffuse gamma rays with energy Eγ>100TeV

NASA Astrophysics Data System (ADS)

Dzhappuev, D. D.; I, V. B. Petkov V.; Kudzhaev, A. U.; Lidvansky, A. S.; Volchenko, V. I.; Volchenko, G. V.; Gorbacheva, E. A.; Dzaparova, I. M.; Klimenko, N. F.; Kurenya, A. N.; Mikhilova, O. I.; Khadzhiev, M. M.; Yanin, A. F.

2017-12-01

At present an experiment for measuring the flux of cosmic diffuse gamma rays with energy higher than 100 TeV (experiment “Carpet-3”) is being prepared at the Baksan Neutrino Observatory of the Institute for Nuclear Research, Russian Academy of Sciences. The preparation of the experiment implies considerable enlargement of the area of both muon detector and surface part of the shower array. At the moment the plastic scintillation counters with a total continuous area of 410 m2 are installed in the muon detector (MD) underground tunnels, and they are totally equipped with electronics. Adjusting of the counters and their electronic circuits is in progress. Six modules of shower detectors (out of twenty planned to be installed) have already been placed on the surface of the MD absorber. A new liquid scintillation detector is developed for modules of the ground -surface part of the array, whose characteristics are presented. It is shown that the “Carpet-3” air shower array will have the best sensitivity to the flux of primary gamma rays with energies in the range 100TeV - 1PeV, being quite competitive in gamma-ray astronomy at such energies.

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

Jimenez-Orozco, Carlos; Florez, Elizabeth; Moreno, Andres

A comprehensive study of acetylene adsorption on δ-MoC(001), TiC(001) and ZrC(001) surfaces was carried out by means of calculations based on periodic density functional theory, using the Perdew–Burke–Ernzerhof exchange–correlation functional. It was found that the bonding of acetylene was significantly affected by the electronic and structural properties of the carbide surfaces. The adsorbate interacted with metal and/or carbon sites of the carbide. The interaction of acetylene with the TiC(001) and ZrC(001) surfaces was strong (binding energies higher than $-$3.5 eV), while moderate acetylene adsorption energies were observed on δ-MoC(001) ($-$1.78 eV to –0.66 eV). Adsorption energies, charge density difference plotsmore » and Mulliken charges suggested that the binding of the hydrocarbon to the surface had both ionic and covalent contributions. According to the C–C bond lengths obtained, the adsorbed molecule was modified from acetylene-like into ethylene-like on the δ-MoC(001) surface (desired behavior for hydrogenation reactions) but into ethane-like on TiC(001) and ZrC(001). The obtained results suggest that the δ-MoC(001) surface is expected to have the best performance in selective hydrogenation reactions to convert alkynes into alkenes. Another advantage of δ-MoC(001) is that, after C 2H 2 adsorption, surface carbon sites remain available, which are necessary for H 2 dissociation. Furthermore, these sites were occupied when C 2H 2 was adsorbed on TiC(001) and ZrC(001), limiting their application in the hydrogenation of alkynes.« less

A free energy-based surface tension force model for simulation of multiphase flows by level-set method

NASA Astrophysics Data System (ADS)

Yuan, H. Z.; Chen, Z.; Shu, C.; Wang, Y.; Niu, X. D.; Shu, S.

2017-09-01

In this paper, a free energy-based surface tension force (FESF) model is presented for accurately resolving the surface tension force in numerical simulation of multiphase flows by the level set method. By using the analytical form of order parameter along the normal direction to the interface in the phase-field method and the free energy principle, FESF model offers an explicit and analytical formulation for the surface tension force. The only variable in this formulation is the normal distance to the interface, which can be substituted by the distance function solved by the level set method. On one hand, as compared to conventional continuum surface force (CSF) model in the level set method, FESF model introduces no regularized delta function, due to which it suffers less from numerical diffusions and performs better in mass conservation. On the other hand, as compared to the phase field surface tension force (PFSF) model, the evaluation of surface tension force in FESF model is based on an analytical approach rather than numerical approximations of spatial derivatives. Therefore, better numerical stability and higher accuracy can be expected. Various numerical examples are tested to validate the robustness of the proposed FESF model. It turns out that FESF model performs better than CSF model and PFSF model in terms of accuracy, stability, convergence speed and mass conservation. It is also shown in numerical tests that FESF model can effectively simulate problems with high density/viscosity ratio, high Reynolds number and severe topological interfacial changes.

Predictive performance modeling framework for a novel enclosed particle receiver configuration and application for thermochemical energy storage

DOE PAGES

Martinek, Janna; Wendelin, Timothy; Ma, Zhiwen

2018-04-05

Concentrating solar power (CSP) plants can provide dispatchable power with a thermal energy storage capability for increased renewable-energy grid penetration. Particle-based CSP systems permit higher temperatures, and thus, potentially higher solar-to-electric efficiency than state-of-the-art molten-salt heat-transfer systems. This paper describes a detailed numerical analysis framework for estimating the performance of a novel, geometrically complex, enclosed particle receiver design. The receiver configuration uses arrays of small tubular absorbers to collect and subsequently transfer solar energy to a flowing particulate medium. The enclosed nature of the receiver design renders it amenable to either an inert heat-transfer medium, or a reactive heat-transfer medium that requires a controllable ambient environment. The numerical analysis framework described in this study is demonstrated for the case of thermal reduction of CaCr 0.1Mn 0.9O 3-more » $$\\delta$$ for thermochemical energy storage. The modeling strategy consists of Monte Carlo ray tracing for absorbed solar-energy distributions from a surround heliostat field, computational fluid dynamics modeling of small-scale local tubular arrays, surrogate response surfaces that approximately capture simulated tubular array performance, a quasi-two-dimensional reduced-order description of counter-flow reactive solids and purge gas, and a radiative exchange model applied to embedded-cavity structures at the size scale of the full receiver. In this work we apply the numerical analysis strategy to a single receiver configuration, but the framework can be generically applicable to alternative enclosed designs. In conclusion, we assess sensitivity of receiver performance to surface optical properties, heat-transfer coefficients, solids outlet temperature, and purge-gas feed rates, and discuss the significance of model assumptions and results for future receiver development.« less

Predictive performance modeling framework for a novel enclosed particle receiver configuration and application for thermochemical energy storage

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

Martinek, Janna; Wendelin, Timothy; Ma, Zhiwen

Concentrating solar power (CSP) plants can provide dispatchable power with a thermal energy storage capability for increased renewable-energy grid penetration. Particle-based CSP systems permit higher temperatures, and thus, potentially higher solar-to-electric efficiency than state-of-the-art molten-salt heat-transfer systems. This paper describes a detailed numerical analysis framework for estimating the performance of a novel, geometrically complex, enclosed particle receiver design. The receiver configuration uses arrays of small tubular absorbers to collect and subsequently transfer solar energy to a flowing particulate medium. The enclosed nature of the receiver design renders it amenable to either an inert heat-transfer medium, or a reactive heat-transfer medium that requires a controllable ambient environment. The numerical analysis framework described in this study is demonstrated for the case of thermal reduction of CaCr 0.1Mn 0.9O 3-more » $$\\delta$$ for thermochemical energy storage. The modeling strategy consists of Monte Carlo ray tracing for absorbed solar-energy distributions from a surround heliostat field, computational fluid dynamics modeling of small-scale local tubular arrays, surrogate response surfaces that approximately capture simulated tubular array performance, a quasi-two-dimensional reduced-order description of counter-flow reactive solids and purge gas, and a radiative exchange model applied to embedded-cavity structures at the size scale of the full receiver. In this work we apply the numerical analysis strategy to a single receiver configuration, but the framework can be generically applicable to alternative enclosed designs. In conclusion, we assess sensitivity of receiver performance to surface optical properties, heat-transfer coefficients, solids outlet temperature, and purge-gas feed rates, and discuss the significance of model assumptions and results for future receiver development.« less

Orientation-dependent surface core-level shifts and chemical shifts on clean and H 2S-covered GaAs

NASA Astrophysics Data System (ADS)

Ranke, W.; Finster, J.; Kuhr, H. J.

1987-08-01

Photoelectron spectra of the As 3d and Ga 3d core levels were studied in situ on a cylindrically shaped GaAs single crystal for the six inequivalent orientations (001), (113), (111), (110), (11¯1) and (11¯3). On the clean surface, prepared by molecular beam epitaxy (MBE), surface core levels are shifted by 0.25 to 0.55 eV towards smaller binding energy (BE) for As 3d and -0.25 to -0.35 eV towards higher BE for Ga, depending on orientation. Additional As causes As 3d contributions shifted between -0.45 and -0.7 eV towards higher BE. The position and intensity of them is influenced by H 2S adsorption. At 150 K, H 2S adsorbs preferentially on As sites. As chemical shifts appear at -0.6 to -0.9 eV towards higher BE. Simultaneously, As accumulation occurs on all orientations with the exception of (110). High temperature adsorption (550 K, 720 K) influences mainly the Ga 3d peaks. Two peaks shifted by about -0.45 and -0.8 eV towards higher Be were found which are attributed to Ga atoms with one or two sulfur ligands, respectively. At 720 K, also As depletion is observed. The compatibility of surface core-level positions and intensities with recent structural models for the (111) and (11¯1) surfaces is discussed.

Boiling and quenching heat transfer advancement by nanoscale surface modification.

PubMed

Hu, Hong; Xu, Cheng; Zhao, Yang; Ziegler, Kirk J; Chung, J N

2017-07-21

All power production, refrigeration, and advanced electronic systems depend on efficient heat transfer mechanisms for achieving high power density and best system efficiency. Breakthrough advancement in boiling and quenching phase-change heat transfer processes by nanoscale surface texturing can lead to higher energy transfer efficiencies, substantial energy savings, and global reduction in greenhouse gas emissions. This paper reports breakthrough advancements on both fronts of boiling and quenching. The critical heat flux (CHF) in boiling and the Leidenfrost point temperature (LPT) in quenching are the bottlenecks to the heat transfer advancements. As compared to a conventional aluminum surface, the current research reports a substantial enhancement of the CHF by 112% and an increase of the LPT by 40 K using an aluminum surface with anodized aluminum oxide (AAO) nanoporous texture finish. These heat transfer enhancements imply that the power density would increase by more than 100% and the quenching efficiency would be raised by 33%. A theory that links the nucleation potential of the surface to heat transfer rates has been developed and it successfully explains the current finding by revealing that the heat transfer modification and enhancement are mainly attributed to the superhydrophilic surface property and excessive nanoscale nucleation sites created by the nanoporous surface.

[PS II photochemical efficiency in flag leaf of wheat varieties and its adaptation to strong sun- light intensity on farmland of Xiangride in Qinghai Province, Northwest China].

PubMed

Shi, Sheng-Bo; Chen, Wen-Jie; Shi, Rui; Li, Miao; Zhang, Huai-Gang; Sun, Ya-Nan

2014-09-01

Taking four wheat varieties developed by Northwest Institute of Plateau Biology, Chinese Academy of Sciences, as test materials, with the measurement of content of photosynthetic pigments, leaf area, fresh and dry mass of flag leaf, the PS II photochemistry efficiency of abaxial and adaxial surface of flag leaf and its adaptation to strong solar radiation during the period of heading stage in Xiangride region were investigated with the pulse-modulated in-vivo chlorophyll fluorescence technique. The results indicated that flag leaf angle mainly grew in horizontal state in Gaoyuan 314, Gaoyuan 363 and Gaoyuan 584, and mainly in vertical state in Gaoyuan 913 because of its smaller leaf area and larger width. Photosynthetic pigments were different among the 4 varieties, and positively correlated with intrinsic PS II photochemistry efficiencies (Fv/Fm). In clear days, especially at noon, the photosynthetic photoinhibition was more serious in abaxial surface of flag leaf due to directly facing the solar radiation, but it could recover after reduction of sunlight intensity in the afternoon, which meant that no inactive damage happened in PS II reaction centers. There were significant differences of PS II actual and maximum photochemical efficiencies at the actinic light intensity (ΦPS II and Fv'/Fm') between abaxial and adaxial surface, and their relative variation trends were on the contrary. The photochemical and non-photochemical quenching coefficients (qP and NPQ) had a similar tendency in both abaxial and adaxial surfaces. Although ΦPS II and qP were lower in adaxial surface of flag leaf, the Fv'/Fm' was significantly higher, which indicated that the potential PS II capture efficiency of excited energy was higher. The results demonstrated that process of photochemical and non-photochemical quenching could effectively dissipate excited energy caused by strong solar radiation, and there were higher adaptation capacities in wheat varieties natively cultivated in Qinghai-Tibetan Plateau area.

Geophysical Potential for Wind Energy over the Open Oceans

NASA Astrophysics Data System (ADS)

Possner, A.; Caldeira, K.

2017-12-01

Wind turbines continuously remove kinetic energy from the lower troposphere thereby reducing the wind speed near hub height. The rate of electricity generation in large wind farms containing multiple wind arrays is therefore constrained by the rate of kinetic energy replenishment from the atmosphere above. In particular, this study focuses on the maximum sustained transport of kinetic energy through the troposphere to the lowest hundreds of meters above the surface. In recent years, a growing body of research argues that the rate of generated power is limited to around 1.5 Wm-2 within large wind farms. However, in this study we demonstrate that considerably higher power generation rates may be sustainable over some open ocean areas in giant wind farms. We find that in the North Atlantic maximum extraction rates of up to 6.7 Wm-2 may be sustained by the atmosphere in the annual mean over giant wind farm areas approaching the size of Greenland. In contrast, only a third of this rate is sustained on land for areas of equivalent size. Our simulations indicate a fundamental difference in response of the troposphere and its vertical kinetic energy flux to giant near-surface wind farms. We find that the surface heat flux from the oceans to the atmosphere may play an important role in creating regions where large sustained rates of downward transport of kinetic energy and thus rates of kinetic energy extraction may be geophysically possible. While no commercial-scale deep-water wind turbines yet exist, our results suggest that such technologies, if they became technically and economically feasible, could potentially provide civilization-scale power.

Joining sheet aluminum AA6061-T4 to cast magnesium AM60B by vaporizing foil actuator welding: Input energy, interface, and strength

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

Liu, Bert; Vivek, Anupam; Daehn, Glenn S.

Dissimilar joining of sheet aluminum AA6061-T4 to cast magnesium AM60B was achieved by vaporizing foil actuator welding (VFAW). Three input energy levels were used (6, 8, and 10 kJ), and as a trend, higher input energies resulted in progressively higher flyer velocities, more pronounced interfacial wavy features, larger weld zones, higher peel strengths, and higher peel energies. In all cases, weld cross section revealed a soundly bonded interface characterized by well-developed wavy features and lack of voids and continuous layers of intermetallic compounds (IMCs). At 10 kJ input energy, flyer speed of 820 m/s, peel strength of 22.4 N/mm, andmore » peel energy of 5.2 J were obtained. In lap-shear, failure occurred in AA6061- T4 flyer at 97% of the base material’s peak tensile load. Peel samples failed along the weld interface, and the AM60B-side of the fracture surface showed thin, evenly-spaced lines of Al residuals which had been torn out of the base AA6061-T4 in a ductile fashion and transferred over to the AM60B side, indicating very strong AA6061-T4/AM60B bond in these areas. Furthermore, this work demonstrates VFAW’s capability in joining dissimilar lightweight metals such as Al/Mg, which is expected to be a great enabler in the ongoing push for vehicle weight reduction.« less

Joining sheet aluminum AA6061-T4 to cast magnesium AM60B by vaporizing foil actuator welding: Input energy, interface, and strength

DOE PAGES

Liu, Bert; Vivek, Anupam; Daehn, Glenn S.

2017-09-19

Dissimilar joining of sheet aluminum AA6061-T4 to cast magnesium AM60B was achieved by vaporizing foil actuator welding (VFAW). Three input energy levels were used (6, 8, and 10 kJ), and as a trend, higher input energies resulted in progressively higher flyer velocities, more pronounced interfacial wavy features, larger weld zones, higher peel strengths, and higher peel energies. In all cases, weld cross section revealed a soundly bonded interface characterized by well-developed wavy features and lack of voids and continuous layers of intermetallic compounds (IMCs). At 10 kJ input energy, flyer speed of 820 m/s, peel strength of 22.4 N/mm, andmore » peel energy of 5.2 J were obtained. In lap-shear, failure occurred in AA6061- T4 flyer at 97% of the base material’s peak tensile load. Peel samples failed along the weld interface, and the AM60B-side of the fracture surface showed thin, evenly-spaced lines of Al residuals which had been torn out of the base AA6061-T4 in a ductile fashion and transferred over to the AM60B side, indicating very strong AA6061-T4/AM60B bond in these areas. Furthermore, this work demonstrates VFAW’s capability in joining dissimilar lightweight metals such as Al/Mg, which is expected to be a great enabler in the ongoing push for vehicle weight reduction.« less

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

Yang, Zhaoqing; Wang, Taiping

A three-dimensional coastal ocean model with a tidal turbine module was used in this paper to study the effects of tidal energy extraction on temperature and salinity stratification and density driven two-layer estuarine circulation. Numerical experiments with various turbine array configurations were carried out to investigate the changes in tidally mean temperature, salinity and velocity profiles in an idealized stratified estuary that connects to coastal water through a narrow tidal channel. The model was driven by tides, river inflow and sea surface heat flux. To represent the realistic size of commercial tidal farms, model simulations were conducted based on amore » small percentage of the total number of turbines that would generate the maximum extractable energy in the system. Model results indicated that extraction of tidal energy will increase the vertical mixing and decrease the stratification in the estuary. Extraction of tidal energy has stronger impact on the tidally-averaged salinity, temperature and velocity in the surface layer than the bottom. Energy extraction also weakens the two-layer estuarine circulation, especially during neap tides when tidal mixing the weakest and energy extraction is the smallest. Model results also show that energy generation can be much more efficient with higher hub height with relatively small changes in stratification and two-layer estuarine circulation.« less

Ultra-High-Contrast Laser Acceleration of Relativistic Electrons in Solid Targets

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

Higginson, Drew Pitney

2013-01-01

The cone-guided fast ignition approach to Inertial Con nement Fusion requires laser-accelerated relativistic electrons to deposit kilojoules of energy within an imploded fuel core to initiate fusion burn. One obstacle to coupling electron energy into the core is the ablation of material, known as preplasma, by laser energy proceeding nanoseconds prior to the main pulse. This causes the laser-absorption surface to be pushed back hundreds of microns from the initial target surface; thus increasing the distance that electrons must travel to reach the imploded core. Previous experiments have shown an order of magnitude decrease in coupling into surrogate targets whenmore » intentionally increasing the amount of preplasma. Additionally, for electrons to deposit energy within the core, they should have kinetic energies on the order of a few MeV, as less energetic electrons will be stopped prior to the core and more energetic electrons will pass through the core without depositing much energy. Thus a quantitative understanding of the electron energy spectrum and how it responds to varied laser parameters is paramount for fast ignition. For the rst time, this dissertation quantitatively investigates the acceleration of electrons using an ultra-high-contrast laser. Ultra-high-contrast lasers reduce the laser energy that reaches the target prior to the main pulse; drastically reducing the amount of preplasma. Experiments were performed in a cone-wire geometry relevant to fast ignition. These experiments irradiated the inner-tip of a Au cone with the laser and observed electrons that passed through a Cu wire attached to the outer-tip of the cone. The total emission of K x-rays is used as a diagnostic to infer the electron energy coupled into the wire. Imaging the x-ray emission allowed an e ective path-length of electrons within the wire to be determined, which constrained the electron energy spectrum. Experiments were carried out on the ultra-high-contrast Trident laser at Los Alamos National Laboratory and at the low-contrast Titan laser at Lawrence Livermore National Laboratory. The targets were irradiated using these 1.054 μm wavelength lasers at intensities from 1019 to 1020 W/cm2. The coupling of energy into the Cu wire was found to be 2.7x higher when the preplasma was reduced using high-contrast. Additionally, higher laser intensity elongated the e ective path-length of electrons within the wire, indicating that their kinetic energy was higher.« less

Modification of land-atmosphere interactions by CO2 effects

NASA Astrophysics Data System (ADS)

Lemordant, Leo; Gentine, Pierre

2017-04-01

Plant stomata couple the energy, water and carbon cycles. Increased CO2 modifies the seasonality of the water cycle through stomatal regulation and increased leaf area. As a result, the water saved during the growing season through higher water use efficiency mitigates summer dryness and the impact of potential heat waves. Land-atmosphere interactions and CO2 fertilization together synergistically contribute to increased summer transpiration. This, in turn, alters the surface energy budget and decreases sensible heat flux, mitigating air temperature rise. Accurate representation of the response to higher CO2 levels, and of the coupling between the carbon and water cycles are therefore critical to forecasting seasonal climate, water cycle dynamics and to enhance the accuracy of extreme event prediction under future climate.

The warming trend of ground surface temperature in the Choshui Alluvial Fan, western central Taiwan

NASA Astrophysics Data System (ADS)

Chen, W.; Chang, M.; Chen, J.; Lu, W.; Huang, C. C.; Wang, Y.

2013-12-01

Heat storage in subsurface of the continents forms a fundamental component of the global energy budget and plays an important role in the climate system. Several researches revealed that subsurface temperatures were being increased to 1.8-2.8°C higher in mean ground surface temperature (GST) for some Asian cities where are experiencing a rapid growth of population. Taiwan is a subtropic-tropic island with densely populated in the coastal plains surrounding its mountains. We investigate the subsurface temperature distribution and the borehole temperature-depth profiles by using groundwater monitoring wells in years 2000 and 2010. Our data show that the western central Taiwan plain also has been experiencing a warming trend but with a higher temperatures approximately 3-4 °C of GST during the last 250 yrs. We suggest that the warming were mostly due to the land change to urbanization and agriculture. The current GSTs from our wells are approximately 25.51-26.79 °C which are higher than the current surface air temperature (SAT) of 23.65 °C. Data from Taiwan's weather stations also show 1-1.5 °C higher for the GST than the SAT at neighboring stations. The earth surface heat balance data indicate that GST higher than SAT is reasonable. More researches are needed to evaluate the interaction of GST and SAT, and how a warming GST's impact to the SAT and the climate system of the Earth.

Leaf physico-chemical and physiological properties of maize (Zea mays L.) populations from different origins.

PubMed

Revilla, Pedro; Fernández, Victoria; Álvarez-Iglesias, Lorena; Medina, Eva T; Cavero, José

2016-10-01

In this study we evaluated the leaf surface properties of maize populations native to different water availability environments. Leaf surface topography, wettability and gas exchange performance of five maize populations from the Sahara desert, dry (south) and humid (north-western) areas of Spain were analysed. Differences in wettability, stomatal and trichome densities, surface free energy and solubility parameter values were recorded between populations and leaf sides. Leaves from the humid Spanish population with special regard to the abaxial side, were less wettable and less susceptible to polar interactions. The higher wettability and hydrophilicity of Sahara populations with emphasis on the abaxial leaf surfaces, may favour dew deposition and foliar water absorption, hence improving water use efficiency under extremely dry conditions. Compared to the other Saharan populations, the dwarf one had a higher photosynthesis rate suggesting that dwarfism may be a strategy for improving plant tolerance to arid conditions. The results obtained for different maize populations suggest that leaf surfaces may vary in response to drought, but further studies will be required to examine the potential relationship between leaf surface properties and plant stress tolerance. Copyright © 2016 Elsevier Masson SAS. All rights reserved.

Fate of higher-mass elements and surface functional groups during the pyrolysis of waste pecan shell

USDA-ARS?s Scientific Manuscript database

Thermochemical conversion of agricultural wastes to bioenergy has a potential to play forefront roles within the context of food, energy, and water nexus. Biochar solid product of pyrolysis is a promising tool to manage food crop production and water resources by means of soil amendment. The goal ...

Analysis of AC and DC Lighting Systems with 150-Watt Peak Solar Panel in Denpasar Based on NASA Data

NASA Astrophysics Data System (ADS)

Narottama, A. A. N. M.; Amerta Yasa, K.; Suwardana, I. W.; Sapteka, A. A. N. G.; Priambodo, P. S.

2018-01-01

Solar energy on the Earth’s surface has different magnitudes on every longitude and latitude. National Aeronautics and Space Administration (NASA) provides surface meteorology and solar energy database which can be accessed openly online. This database delivers information about Monthly Averaged Insolation Incident On A Horizontal Surface, Monthly Averaged Insolation Incident On A Horizontal Surface At Indicated GMT Times and also data about Equivalent Number Of No-Sun Or Black Days for any latitude and longitude. Therefore, we investigate the lighting systems with 150-Watt peak solar panel in Denpasar City, the capital province of Bali. Based on NASA data, we analyse the received wattage by a unit of 150-Watt peak solar panel in Denpasar City and the sustainability of 150-Watt peak solar panel to supply energy for 432-Watt hour/day AC and 360-Watt hour/day DC lighting systems using 1.2 kWh battery. The result shows that the maximum received wattage by a unit of 150-Watt peak solar panel is 0.76 kW/day in October. We concluded that the 1.2 kWh installed battery has higher capacity than the battery capacity needed in March, the month with highest no-sun days, for both AC and DC lighting systems. We calculate that the installed battery can be used to store the sustainable energy from sun needed by AC and DC lighting system for about 2.78 days and 3.51 days, consecutively.

Properties of inhibitors of methane hydrate formation via molecular dynamics simulations.

PubMed

Anderson, Brian J; Tester, Jefferson W; Borghi, Gian Paolo; Trout, Bernhardt L

2005-12-21

Within the framework of a proposed two-step mechanism for hydrate inhibition, the energy of binding of four inhibitor molecules (PEO, PVP, PVCap, and VIMA) to a hydrate surface is estimated with molecular dynamic simulations. One key feature of this proposed mechanism is that the binding of an inhibitor molecule to the surface of an ensuing hydrate crystal disrupts growth and therein crystallization. It is found through the molecular dynamic simulations that inhibitor molecules that experimentally exhibit better inhibition strength also have higher free energies of binding, an indirect confirmation of our proposed mechanism. Inhibitors increasing in effectiveness, PEO < PVP < PVCap < VIMA, have increasingly negative (exothermic) binding energies of -0.2 < -20.6 < -37.5 < -45.8 kcal/mol and binding free energies of increasing favorability (+0.4 approximately = +0.5 < -9.4 < -15.1 kcal/mol). Furthermore, the effect of an inhibitor molecule on the local liquid water structure under hydrate-forming conditions was examined and correlated to the experimental effectiveness of the inhibitors. Two molecular characteristics that lead to strongly binding inhibitors were found: (1) a charge distribution on the edge of the inhibitor that mimics the charge separation in the water molecules on the surface of the hydrate and (2) the congruence of the size of the inhibitor with respect to the available space at the hydrate-surface binding site. Equipped with this molecular-level understanding of the process of hydrate inhibition via low-dosage kinetic hydrate inhibitors we can design new, more effective inhibitor molecules.

Fusion of Terra-MODIS and Landsat TM data for geothermal sites investigation in Jiangsu Province, China

NASA Astrophysics Data System (ADS)

Chen, Shengbo

2006-01-01

Geothermal resources are generally confined to areas of the Earth's crust where heat flow higher than in surrounding areas heats the water contained in permeable rocks (reservoirs) at depth. It is becoming one of attractive solutions for clean and sustainable energy future for the world. The geothermal fields commonly occurs at the boundaries of plates, and only occasionally in the middle of a plate. The study area, Jiangsu Province, as an example, located in the east of China, is a potential area of geothermal energy. In this study, Landsat thematic Mapper (TM) data were georeferenced to position spatially the geothermal energy in the study area. Multi-spectral infrared data of Moderate Resolution Imaging Spectroradiometer (MODIS) aboard the Terra platform were georeferenced to Landsat TM images. Based on the Wien Displacement Law, these infrared data indicate the surface emitted radiance under the same atmospheric condition, and stand for surface bright temperature respectively. Thus, different surface bright temperature data from Terra-MODIS band 20 or band 31 (R), together with Landsat TM band 4 (G) and band 3 (B) separately, were made up false color composite images (RGB) to generate the distribution maps of surface bright temperatures. Combing with geologic environment and geophysical anomalies, the potential area of geothermal energy with different geo-temperature were mapped respectively. Specially, one geothermal spot in Qinhu Lake Scenery Area in Taizhou city was validated by drilling, and its groundwater temperature is up to some 51°.

CO₂ sorption kinetics of scaled-up polyethylenimine-functionalized mesoporous silica sorbent.

PubMed

Al-Marri, M J; Khader, M M; Tawfik, M; Qi, G; Giannelis, E P

2015-03-31

Two CO2 solid sorbents based on polyethylenimine, PEI (M(n) ∼ 423 and 10K), impregnated into mesoporous silica (MPS) foam prepared in kilogram quantities via a scale-up process were synthesized and systematically characterized by a range of analytical and surface techniques. The mesoporous silica sorbent impregnated with lower molecular weight PEI, PEI-423/MPS, showed higher capacity toward CO2 sorption than the sorbent functionalized with the higher molecular weight PEI (PEI-10K/MPS). On the other hand, PEI-10K/MPS exhibited higher thermal stability than PEI-423/MPS. The kinetics of CO2 adsorption on both PEI/MPS fitted well with a double-exponential model. According to this model CO2 adsorption can be divided into two steps: the first is fast and is attributed to CO2 adsorption on the sorbent surface; the second is slower and can be related to the diffusion of CO2 within and between the mesoporous particles. In contrast, the desorption process obeyed first-order kinetics with activation energies of 64.3 and 140.7 kJ mol(-1) for PEI-423/MPS and PEI-10K/MPS, respectively. These studies suggest that the selection of amine is critical as it affects not only sorbent capacity and stability but also the energy penalty associated with sorbent regeneration.

A low-cost, high-efficiency and high-flexibility surface modification technology for a black bisphenol A polycarbonate board

NASA Astrophysics Data System (ADS)

Wang, Suhuan; Liu, Jianguo; Lv, Ming; Zeng, Xiaoyan

2014-09-01

In this paper, a low-cost, high-efficiency and high-flexibility surface modification technology for polymer materials was achieved at high laser scanning speeds (600-1000 mm s-1) and using an all-solid state, Q-switched, high-average power, and nanosecond pulse ultraviolet (355 nm wavelength) laser. During the surface modification of a very important engineering plastic, i.e., black bisphenol A polycarbonate (BAPC) board, it was found that different laser parameters (e.g., laser fluence and pulse frequency) were able to result in different surface microstructures (e.g., many tiny protuberances or a porous microstructure with periodical V-type grooves). After the modification, although the total relative content of the oxygen-containing groups (e.g., Csbnd O and COO-) on the BAPC surface increased, however, the special microstructures played a deciding role in the surface properties (e.g., contact angle and surface energy) of the BAPC. The change trend of the water contact angle on the BAPC surface was with an obvious increase, that of the diiodomethane contact angle was with a most decrease, and that of the ethylene glycol contact angle was between the above two. It showed that the wetting properties of the three liquids on the modified BAPC surface were different. Basing on the measurements of the contact angles of the three liquids, and according to the Young equation and the Lifshitz van der Waals and Lewis acid-base theory, the BAPC surface energy after the modification was calculated. The results were that, in a broad range of laser fluences, pulse frequencies and scanning speeds, the surface energy had a significant increase (e.g., from the original of about 44 mJ m-2 to the maximum of about 70 mJ m-2), and the higher the laser pulse frequency, the more significant the increase. This would be very advantageous to fabricate the high-quality micro-devices and micro-systems on the modified surface.

Latent heat exchange in the boreal and arctic biomes.

PubMed

Kasurinen, Ville; Alfredsen, Knut; Kolari, Pasi; Mammarella, Ivan; Alekseychik, Pavel; Rinne, Janne; Vesala, Timo; Bernier, Pierre; Boike, Julia; Langer, Moritz; Belelli Marchesini, Luca; van Huissteden, Ko; Dolman, Han; Sachs, Torsten; Ohta, Takeshi; Varlagin, Andrej; Rocha, Adrian; Arain, Altaf; Oechel, Walter; Lund, Magnus; Grelle, Achim; Lindroth, Anders; Black, Andy; Aurela, Mika; Laurila, Tuomas; Lohila, Annalea; Berninger, Frank

2014-11-01

In this study latent heat flux (λE) measurements made at 65 boreal and arctic eddy-covariance (EC) sites were analyses by using the Penman-Monteith equation. Sites were stratified into nine different ecosystem types: harvested and burnt forest areas, pine forests, spruce or fir forests, Douglas-fir forests, broadleaf deciduous forests, larch forests, wetlands, tundra and natural grasslands. The Penman-Monteith equation was calibrated with variable surface resistances against half-hourly eddy-covariance data and clear differences between ecosystem types were observed. Based on the modeled behavior of surface and aerodynamic resistances, surface resistance tightly control λE in most mature forests, while it had less importance in ecosystems having shorter vegetation like young or recently harvested forests, grasslands, wetlands and tundra. The parameters of the Penman-Monteith equation were clearly different for winter and summer conditions, indicating that phenological effects on surface resistance are important. We also compared the simulated λE of different ecosystem types under meteorological conditions at one site. Values of λE varied between 15% and 38% of the net radiation in the simulations with mean ecosystem parameters. In general, the simulations suggest that λE is higher from forested ecosystems than from grasslands, wetlands or tundra-type ecosystems. Forests showed usually a tighter stomatal control of λE as indicated by a pronounced sensitivity of surface resistance to atmospheric vapor pressure deficit. Nevertheless, the surface resistance of forests was lower than for open vegetation types including wetlands. Tundra and wetlands had higher surface resistances, which were less sensitive to vapor pressure deficits. The results indicate that the variation in surface resistance within and between different vegetation types might play a significant role in energy exchange between terrestrial ecosystems and atmosphere. These results suggest the need to take into account vegetation type and phenology in energy exchange modeling. © 2014 John Wiley & Sons Ltd.

Hydrogenated amorphous silicon coatings may modulate gingival cell response

NASA Astrophysics Data System (ADS)

Mussano, F.; Genova, T.; Laurenti, M.; Munaron, L.; Pirri, C. F.; Rivolo, P.; Carossa, S.; Mandracci, P.

2018-04-01

Silicon-based materials present a high potential for dental implant applications, since silicon has been proven necessary for the correct bone formation in animals and humans. Notably, the addition of silicon is effective to enhance the bioactivity of hydroxyapatite and other biomaterials. The present work aims to expand the knowledge of the role exerted by hydrogen in the biological interaction of silicon-based materials, comparing two hydrogenated amorphous silicon coatings, with different hydrogen content, as means to enhance soft tissue cell adhesion. To accomplish this task, the films were produced by plasma enhanced chemical vapor deposition (PECVD) on titanium substrates and their surface composition and hydrogen content were analyzed by means of X-ray photoelectron spectroscopy (XPS) and Fourier-transform infrared spectrophotometry (FTIR) respectively. The surface energy and roughness were measured through optical contact angle analysis (OCA) and high-resolution mechanical profilometry respectively. Coated surfaces showed a slightly lower roughness, compared to bare titanium samples, regardless of the hydrogen content. The early cell responses of human keratinocytes and fibroblasts were tested on the above mentioned surface modifications, in terms of cell adhesion, viability and morphometrical assessment. Films with lower hydrogen content were endowed with a surface energy comparable to the titanium surfaces. Films with higher hydrogen incorporation displayed a lower surface oxidation and a considerably lower surface energy, compared to the less hydrogenated samples. As regards mean cell area and focal adhesion density, both a-Si coatings influenced fibroblasts, but had no significant effects on keratinocytes. On the contrary, hydrogen-rich films increased manifolds the adhesion and viability of keratinocytes, but not of fibroblasts, suggesting a selective biological effect on these cells.

Acetylene adsorption on δ-MoC(001), TiC(001) and ZrC(001) surfaces: A comprehensive periodic DFT study

DOE PAGES

Jimenez-Orozco, Carlos; Florez, Elizabeth; Moreno, Andres; ...

2016-12-06

A comprehensive study of acetylene adsorption on δ-MoC(001), TiC(001) and ZrC(001) surfaces was carried out by means of calculations based on periodic density functional theory, using the Perdew–Burke–Ernzerhof exchange–correlation functional. It was found that the bonding of acetylene was significantly affected by the electronic and structural properties of the carbide surfaces. The adsorbate interacted with metal and/or carbon sites of the carbide. The interaction of acetylene with the TiC(001) and ZrC(001) surfaces was strong (binding energies higher than $-$3.5 eV), while moderate acetylene adsorption energies were observed on δ-MoC(001) ($-$1.78 eV to –0.66 eV). Adsorption energies, charge density difference plotsmore » and Mulliken charges suggested that the binding of the hydrocarbon to the surface had both ionic and covalent contributions. According to the C–C bond lengths obtained, the adsorbed molecule was modified from acetylene-like into ethylene-like on the δ-MoC(001) surface (desired behavior for hydrogenation reactions) but into ethane-like on TiC(001) and ZrC(001). The obtained results suggest that the δ-MoC(001) surface is expected to have the best performance in selective hydrogenation reactions to convert alkynes into alkenes. Another advantage of δ-MoC(001) is that, after C 2H 2 adsorption, surface carbon sites remain available, which are necessary for H 2 dissociation. Furthermore, these sites were occupied when C 2H 2 was adsorbed on TiC(001) and ZrC(001), limiting their application in the hydrogenation of alkynes.« less

Effect of Er:YAG laser irradiation on bonding property of zirconia ceramics to resin cement.

PubMed

Lin, Yihua; Song, Xiaomeng; Chen, Yaming; Zhu, Qingping; Zhang, Wei

2013-12-01

This study aimed to investigate whether or not an erbium: yttrium-aluminum-garnet (Er:YAG) laser could improve the bonding property of zirconia ceramics to resin cement. Surface treatments can improve the bonding properties of dental ceramics. However, little is known about the effect of Er:YAG laser irradiated on zirconia ceramics. Specimens of zirconia ceramic pieces were made, and randomly divided into 11 groups according to surface treatments, including one control group (no treatment), one air abrasion group, and nine Er:YAG laser groups. The laser groups were subdivided by applying different energy intensities (100, 200, or 300 mJ) and irradiation times (5, 10, or 15 sec). After surface treatments, ceramic pieces had their surface morphology observed, and their surface roughness was measured. All specimens were bonded to resin cement. Shear bond strength was measured after the bonded specimens were stored in water for 24 h, and additionally aged by thermocycling. Statistical analyses were performed using one way analysis of variance (ANOVA) and Tukey's test for shear bond strength, and Dunnett's t test for surface roughness, with α=0.05. Er:YAG laser irradiation changed the morphological characteristics of zirconia ceramics. Higher energy intensities (200, 300 mJ) could roughen the ceramics, but also caused surface cracks. There were no significant differences in the bond strength between the control group and the laser groups treated with different energy intensities or irradiation times. Air abrasion with alumina particles induced highest surface roughness and shear bond strength. Er:YAG laser irradiation cannot improve the bonding property of zirconia ceramics to resin cement. Enhancing irradiation intensities and extending irradiation time have no benefit on the bond of the ceramics, and might cause material defect.

Assessment of land surface temperature and heat fluxes over Delhi using remote sensing data.

PubMed

Chakraborty, Surya Deb; Kant, Yogesh; Mitra, Debashis

2015-01-15

Surface energy processes has an essential role in urban weather, climate and hydrosphere cycles, as well in urban heat redistribution. The research was undertaken to analyze the potential of Landsat and MODIS data in retrieving biophysical parameters in estimating land surface temperature & heat fluxes diurnally in summer and winter seasons of years 2000 and 2010 and understanding its effect on anthropogenic heat disturbance over Delhi and surrounding region. Results show that during years 2000-2010, settlement and industrial area increased from 5.66 to 11.74% and 4.92 to 11.87% respectively which in turn has direct effect on land surface temperature (LST) and heat fluxes including anthropogenic heat flux. Based on the energy balance model for land surface, a method to estimate the increase in anthropogenic heat flux (Has) has been proposed. The settlement and industrial areas has higher amounts of energy consumed and has high values of Has in all seasons. The comparison of satellite derived LST with that of field measured values show that Landsat estimated values are in close agreement within error of ±2 °C than MODIS with an error of ±3 °C. It was observed that, during 2000 and 2010, the average change in surface temperature using Landsat over settlement & industrial areas of both seasons is 1.4 °C & for MODIS data is 3.7 °C. The seasonal average change in anthropogenic heat flux (Has) estimated using Landsat & MODIS is up by around 38 W/m(2) and 62 W/m(2) respectively while higher change is observed over settlement and concrete structures. The study reveals that the dynamic range of Has values has increased in the 10 year period due to the strong anthropogenic influence over the area. The study showed that anthropogenic heat flux is an indicator of the strength of urban heat island effect, and can be used to quantify the magnitude of the urban heat island effect. Copyright © 2013 Elsevier Ltd. All rights reserved.

Thermodynamics of Alkanethiol Self-Assembled Monolayer Assembly on Pd Surfaces.

PubMed

Kumar, Gaurav; Van Cleve, Timothy; Park, Jiyun; van Duin, Adri; Medlin, J Will; Janik, Michael J

2018-06-05

We investigate the structure and binding energy of alkanethiolate self-assembled monolayers (SAMs) on Pd (111), Pd (100), and Pd (110) facets at different coverages. Dispersion-corrected density functional theory calculations are used to correlate the binding energy of alkanethiolates with alkyl chain length and coverage. The equilibrium coverage of thiolate layers strongly prefers 1/3 monolayer (ML) on the Pd (111) surface. The coverage of thiolates varies with chemical potential on Pd (100) and Pd (110), increasing from 1/3 to 1/2 ML on (100) and from 1/4 to 1/2 ML on (110) as the thiol chemical potential is increased. Higher coverages are driven by attractive dispersion interactions between the extended alkyl chains, such that transitions to higher coverages occur at lower thiol chemical potentials for longer chain thiolates. Stronger adsorption to the Pd (100) surface causes the equilibrium Wulff construction of Pd particles to take on a cubic shape upon saturation with thiols. The binding of H, O, and CO adsorbates is weakened as the thiolate coverage is increased, with saturation coverages causing unfavorable binding of O and CO on Pd (100) and weakened binding on other facets. Temperature-dependent CO diffuse reflectance infrared Fourier transform spectroscopy experiments are used to corroborate the weakened binding of CO in the presence of thiolate SAMs of varying surface density. Preliminary results of multiscale modeling efforts on the Pd-thiol system using a reactive force field, ReaxFF, are also discussed.

Summer energy balance and ablation of high elevation glaciers in the central Chilean Andes

NASA Astrophysics Data System (ADS)

Brock, Benjamin; Rivera, Andres; Burger, Flavia; Bravo, Claudio

2014-05-01

Glaciers of the semi-arid central Chilean Andes are an important freshwater source for the populous Central Valley region of Chile, but have been shrinking in recent decades. The surface energy balance of these glaciers is of high scientific interest as summer ablation occurs through both sublimation and melt. During the 2012-13 Austral Summer a glacio-meteorological monitoring programme was established on Olivares Alfa (3.9 km2, 4130-4800 m elevation) and Beta (8.3 km2, 3620-4850 m elevation) Glaciers and their forelands in the Upper Olivares Valley, 33°00'-33°11' S, 70°05'-70°15' W, approximately 50 km north-east of Santiago. This included complete automatic weather stations (AWSs) with sonic rangers to record surface ablation on the ablation zones of the two glaciers, and one AWS in the proglacial area of Olivares Alfa Glacier including precipitation gauge. To complement these point data, daily images of the glaciers were captured with fixed cameras in order to calculate snow cover and albedo distributions. To calculate the surface energy balance and rates of melt and sublimation, a model was developed which uses direct AWS measurements of the radiative fluxes and calculates the turbulent fluxes of sensible and latent heat using the bulk aerodynamic approach. The model also calculates the subsurface heat flux and includes a simple scheme to estimate refreezing of melt water within surface snow or ice. Meteorological data and model results for the December to May period will be presented in this paper. Model calculations match closely the cumulative ablation curve of the sonic ranger at Olivares Alfa, with a slight overestimation, and overestimate cumulative ablation recorded by the sonic ranger at Olivares Beta, possibly due, at least in part, to uncertain snow density values. Modelled cumulative ablation in the December-April period is 2.2 m water equivalent (w.e.) at Olivares Alfa (0.10 m sublimation, 2.10 m melt) and 2.34 m w.e. at Olivares Beta (0.18 m sublimation, 2.16 m melt). The surface energy balance is dominated by shortwave radiation, which is the only net energy input, apart from a minor contribution from sensible heat, while the main outputs of energy are net longwave radiation, melt and sublimation. Ablation is dominated by melt during the warmer midsummer months at the two AWS sites, with mean rates exceeding 30 mm w.e. per day. However, due to the high latent heat of sublimation, it is only in January and February that the melt energy flux clearly exceeds the sublimation energy flux. Sublimation rates are typically ~1 mm w.e. per day and are 50 to 100 % higher at Olivares Beta as a result of higher wind speed and surface temperature, despite similar air temperatures at the two sites. Melt rates are around twice as high in summer months with mean air temperature > -2° C, compared with cooler months. This implies that future atmospheric warming will accelerate shrinkage of these glaciers as the ablation regime switches increasingly from sublimation to a more efficient melt regime.

Investigation of surface properties of pristine and γ-irradiated PAN-based carbon fibers: Effects of fiber instinct structure and radiation medium

NASA Astrophysics Data System (ADS)

Liu, Liangsen; Wu, Fan; Yao, Hongwei; Shi, Jie; Chen, Lei; Xu, Zhiwei; Deng, Hui

2015-05-01

The different rules for γ-ray modifications of carbon fiber (CF) surface were found in previous literature, and the contributing factors were not clear. To investigate the effects of fiber instinct structure and radiation medium on surface modification of CFs in γ-ray irradiation, argon atmosphere (Ar) and epoxy chloropropane (ECP) were chosen as the irradiation media for T300, T400, T700, T800 and T1000, respectively. Based on the Raman spectroscopy and specific surface area results, changes of surface graphitization and roughness depended on the fiber instinct structure after irradiation. The graphitization of T300, T400 and T800 with low graphitization and rough surface was increased after irradiation, while that of T700 and T1000 with high graphite degree and smooth surface was decreased. Specific surface areas of low-graphitization CFs (T300, T400 and T800) were changed clearly, while those of high-graphitization CFs (T700 and T1000) remained almost unchanged after irradiation. X-ray photoelectron spectroscopy provided the evidence that the surface chemistry change after irradiation was determined by the type of the irradiation medium. The oxygen ratio of CFs irradiated in Ar was decreased while that of CFs irradiated in ECP was increased with Cl element detected. Surface free energy of all CFs was improved obviously after irradiation, and CFs irradiated in ECP had higher surface free energy compared with CFs irradiated in Ar.

Silicon Photodiode Soft X-Ray Detectors for Pulsed Power Experiments

DTIC Science & Technology

1997-06-01

AXUV -100 silicon photodiode were performed at the National Institute of Standards and Technology (NIST), our Bechtel Nevada laboratories, and the...NSLS at Brookhaven National Laboratory. The AXUV -100 diode is covered with a 60 angstrom Si02 window over its entire surface. The higher response lobes...in the visible and at higher x-ray energies seen by the HS-1 are absent in the AXUV -100 calibrations. The two model calculations assume 2.73 x 105 A

A global model simulation for 3-D radiative transfer impact on surface hydrology over the Sierra Nevada and Rocky Mountains

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

Lee, W. -L.; Gu, Y.; Liou, K. N.

2015-05-19

We investigate 3-D mountain effects on solar flux distributions and their impact on surface hydrology over the western United States, specifically the Rocky Mountains and the Sierra Nevada, using the global CCSM4 (Community Climate System Model version 4; Community Atmosphere Model/Community Land Model – CAM4/CLM4) with a 0.23° × 0.31° resolution for simulations over 6 years. In a 3-D radiative transfer parameterization, we have updated surface topography data from a resolution of 1 km to 90 m to improve parameterization accuracy. In addition, we have also modified the upward-flux deviation (3-D–PP (plane-parallel)) adjustment to ensure that the energy balance atmore » the surface is conserved in global climate simulations based on 3-D radiation parameterization. We show that deviations in the net surface fluxes are not only affected by 3-D mountains but also influenced by feedbacks of cloud and snow in association with the long-term simulations. Deviations in sensible heat and surface temperature generally follow the patterns of net surface solar flux. The monthly snow water equivalent (SWE) deviations show an increase in lower elevations due to reduced snowmelt, leading to a reduction in cumulative runoff. Over higher-elevation areas, negative SWE deviations are found because of increased solar radiation available at the surface. Simulated precipitation increases for lower elevations, while it decreases for higher elevations, with a minimum in April. Liquid runoff significantly decreases at higher elevations after April due to reduced SWE and precipitation.« less

Black carbon solar absorption suppresses turbulence in the atmospheric boundary layer.

PubMed

Wilcox, Eric M; Thomas, Rick M; Praveen, Puppala S; Pistone, Kristina; Bender, Frida A-M; Ramanathan, Veerabhadran

2016-10-18

The introduction of cloud condensation nuclei and radiative heating by sunlight-absorbing aerosols can modify the thickness and coverage of low clouds, yielding significant radiative forcing of climate. The magnitude and sign of changes in cloud coverage and depth in response to changing aerosols are impacted by turbulent dynamics of the cloudy atmosphere, but integrated measurements of aerosol solar absorption and turbulent fluxes have not been reported thus far. Here we report such integrated measurements made from unmanned aerial vehicles (UAVs) during the CARDEX (Cloud Aerosol Radiative Forcing and Dynamics Experiment) investigation conducted over the northern Indian Ocean. The UAV and surface data reveal a reduction in turbulent kinetic energy in the surface mixed layer at the base of the atmosphere concurrent with an increase in absorbing black carbon aerosols. Polluted conditions coincide with a warmer and shallower surface mixed layer because of aerosol radiative heating and reduced turbulence. The polluted surface mixed layer was also observed to be more humid with higher relative humidity. Greater humidity enhances cloud development, as evidenced by polluted clouds that penetrate higher above the top of the surface mixed layer. Reduced entrainment of dry air into the surface layer from above the inversion capping the surface mixed layer, due to weaker turbulence, may contribute to higher relative humidity in the surface layer during polluted conditions. Measurements of turbulence are important for studies of aerosol effects on clouds. Moreover, reduced turbulence can exacerbate both the human health impacts of high concentrations of fine particles and conditions favorable for low-visibility fog events.

Black carbon solar absorption suppresses turbulence in the atmospheric boundary layer

PubMed Central

Wilcox, Eric M.; Thomas, Rick M.; Praveen, Puppala S.; Pistone, Kristina; Bender, Frida A.-M.; Ramanathan, Veerabhadran

2016-01-01

The introduction of cloud condensation nuclei and radiative heating by sunlight-absorbing aerosols can modify the thickness and coverage of low clouds, yielding significant radiative forcing of climate. The magnitude and sign of changes in cloud coverage and depth in response to changing aerosols are impacted by turbulent dynamics of the cloudy atmosphere, but integrated measurements of aerosol solar absorption and turbulent fluxes have not been reported thus far. Here we report such integrated measurements made from unmanned aerial vehicles (UAVs) during the CARDEX (Cloud Aerosol Radiative Forcing and Dynamics Experiment) investigation conducted over the northern Indian Ocean. The UAV and surface data reveal a reduction in turbulent kinetic energy in the surface mixed layer at the base of the atmosphere concurrent with an increase in absorbing black carbon aerosols. Polluted conditions coincide with a warmer and shallower surface mixed layer because of aerosol radiative heating and reduced turbulence. The polluted surface mixed layer was also observed to be more humid with higher relative humidity. Greater humidity enhances cloud development, as evidenced by polluted clouds that penetrate higher above the top of the surface mixed layer. Reduced entrainment of dry air into the surface layer from above the inversion capping the surface mixed layer, due to weaker turbulence, may contribute to higher relative humidity in the surface layer during polluted conditions. Measurements of turbulence are important for studies of aerosol effects on clouds. Moreover, reduced turbulence can exacerbate both the human health impacts of high concentrations of fine particles and conditions favorable for low-visibility fog events. PMID:27702889

Fracture Toughness and Shear Strength of the Bonded Interface Between an Aluminium Alloy Skin and a FRP Patch

NASA Astrophysics Data System (ADS)

Kumar, Prashant; Shinde, Prakash Sonyabapu; Bhoyar, Gaurav

2018-05-01

The existing techniques to determine the fracture properties such as critical energy release rate in mode I (GIc) and mode II (GIIc) of an interface between two sheets of same material were modified to determine these properties between the sheets of dissimilar materials and thickness. In addition, the interface shear strength (ISS) was also determined. Experiments were carried out on the specimens made of a pre-cracked thin aluminium alloy skin and a Fiber reinforced polymer (FRP) patch. Two kinds of surface preparation of the aluminium skin were employed; (i) emery-paper roughened surface (ERS) and (ii) Sodium Hydroxide (NaOH) treated surface (NTS). GIc of ERS specimen was found to be 36.1 J/m2, while it was found to be much higher for NTS specimens, that is, 87.3 J/m2. GIIc was found to be 282.4 J/m2 for ERS specimens and much higher as 734.5 J/m2 for NTS specimens. ISS was determined as 32.6 MPa for ERS specimen and significantly higher for NTS specimen, that is, 44.5 MPa. The micrographs obtained from a field emission-scanning electron microscope (FE-SEM) and the surface roughness test showed that the NTS was significantly rougher than the ERS, explaining the higher values of all the three kinds of NTS specimens.

Local strain-induced band gap fluctuations and exciton localization in aged WS2 monolayers

NASA Astrophysics Data System (ADS)

Krustok, J.; Kaupmees, R.; Jaaniso, R.; Kiisk, V.; Sildos, I.; Li, B.; Gong, Y.

2017-06-01

Optical properties of aged WS2 monolayers grown by CVD method on Si/SiO2 substrates are studied using temperature dependent photoluminescence and reflectance contrast spectroscopy. Aged WS2 monolayers have a typical surface roughness about 0.5 nm and, in addition, a high density of nanoparticles (nanocaps) with the base diameter about 30 nm and average height of 7 nm. The A-exciton of aged monolayer has a peak position at 1.951 eV while in as-grown monolayer the peak is at about 24 meV higher energy at room temperature. This red-shift is explained using local tensile strain concept, where strain value of 2.1% was calculated for these nanocap regions. Strained nanocaps have lower band gap energy and excitons will funnel into these regions. At T=10K a double exciton and trion peaks were revealed. The separation between double peaks is about 20 meV and the origin of higher energy peaks is related to the optical band gap energy fluctuations caused by random distribution of local tensile strain due to increased surface roughness. In addition, a wide defect related exciton band XD was found at about 1.93 eV in all aged monolayers. It is shown that the theory of localized excitons describes well the temperature dependence of peak position and halfwidth of the A-exciton band. The possible origin of nanocaps is also discussed.

The impacts of climate changes in the renewable energy resources in the Caribbean region

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

Erickson III, David J

2010-02-01

Assessment of renewable energy resources such as surface solar radiation and wind current has great relevance in the development of local and regional energy policies. This paper examines the variability and availability of these resources as a function of possible climate changes for the Caribbean region. Global climate changes have been reported in the last decades, causing changes in the atmospheric dynamics, which affects the net solar radiation balance at the surface and the wind strength and direction. For this investigation, the future climate changes for the Caribbean are predicted using the parallel climate model (PCM) and it is coupledmore » with the numerical model regional atmospheric modeling system (RAMS) to simulate the solar and wind energy spatial patterns changes for the specific case of the island of Puerto Rico. Numerical results from PCM indicate that the Caribbean basin from 2041 to 2055 will experience a slight decrease in the net surface solar radiation (with respect to the years 1996-2010), which is more pronounced in the western Caribbean sea. Results also indicate that the easterly winds have a tendency to increase in its magnitude, especially from the years 2070 to 2098. The regional model showed that important areas to collect solar energy are located in the eastern side of Puerto Rico, while the more intense wind speed is placed around the coast. A future climate change is expected in the Caribbean that will result in higher energy demands, but both renewable energy sources will have enough intensity to be used in the future as alternative energy resources to mitigate future climate changes.« less

Remote Sensing of Icy Galilean Moon Surface and Atmospheric Composition Using Low Energy (1 eV-4 keV) Neutral Atom Imaging

NASA Technical Reports Server (NTRS)

Collier, M. R.; Sittler, E.; Chornay, D.; Cooper, J. F.; Coplan, M.; Johnson, R. E.

2004-01-01

We describe a low energy neutral atom imager suitable for composition measurements Europa and other icy Galilean moons in the Jovian magnetosphere. This instrument employs conversion surface technology and is sensitive to either neutrals converted to negative ions, neutrals converted to positive ions and the positive ions themselves depending on the power supply. On a mission such as the Jupiter Icy Moons Orbiter (JIMO), two back-to-back sensors would be flown with separate power supplies fitted to the neutral atom and iodneutral atom sides. This will allow both remote imaging of 1 eV < E < 4 keV neutrals from icy moon surfaces and atmospheres, and in situ measurements of ions at similar energies in the moon ionospheres and Jovian magnetospheric plasma. The instrument provides composition measurements of the neutrals and ions that enter the spectrometer with a mass resolution dependent on the time-of-flight subsystem and capable of resolving molecules. The lower energy neutrals, up to tens of eV, arise from atoms and molecules sputtered off the moon surfaces and out of the moon atmospheres by impacts of more energetic (keV to MeV) ions from the magnetosphere. Direct Simulation Monte Carlo (DSMC) models are used to convert measured neutral abundances to compositional distributions of primary and trace species in the sputtered surfaces and atmospheres. The escaping neutrals can also be detected as ions after photo- or plasma-ionization and pickup. Higher energy, keV neutrals come from charge exchange of magnetospheric ions in the moon atmospheres and provide information on atmospheric structure. At the jovicentric orbits of the icy moons the presence of toroidal gas clouds, as detected at Europa's orbit, provide M e r opportunities to analyze both the composition of neutrals and ions originating from the moon surfaces, and the characteristics of magnetospheric ions interacting with neutral cloud material. Charge exchange of low energy ions near the moons, and directional distributions of the resultant neutrals, allow indirect global mapping of magnetic field structures around the moons. Temporal variation of the magnetic structures can be linked to induced magnetic fields associated with subsurface oceans.

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

Meisner, L. L., E-mail: llm@ispms.tsc.ru; Meisner, S. N., E-mail: msn@ispms.tsc.ru; Poletika, T. M., E-mail: poletm@ispms.tsc.ru

Using the EBSD, SEM and TEM methods, the structure of surface layer of polycrystalline NiTi alloy samples was examined after the modification of material surface by the pulsed action of mean-energy silicon ion beam. It was found that the ion beam treatment would cause grain fragmentation of the near-surface layer to a depth 5÷50 μm; a higher extent of fragmentation was observed in grains whose close-packed planes were oriented approximately in the same direction as the ion beam was. The effect of high-intensity ion beam treatment on the anisotropic behavior of polycrystalline NiTi alloy and the mechanisms involved were alsomore » examined.« less

Quantum beating patterns observed in the energetics of Pb film nanostructures.

PubMed

Czoschke, P; Hong, Hawoong; Basile, L; Chiang, T-C

2004-07-16

We have studied the nanoscale structural evolution of Pb films grown at 110 K on a Si(111) substrate as they are annealed to increasingly higher temperatures. Surface x-ray diffraction from a synchrotron source is used to observe the morphology evolve from an initial smooth film through various metastable states before reaching a state of local equilibrium, at which point the coverage of different height Pb structures is analyzed and related to the thickness-dependent surface energy. Rich patterns are seen in the resulting energy landscape similar to the beating patterns heard from the interference of two musical notes of similar pitch. The explanation is, however, very simple, as demonstrated by a model calculation based on the confinement of free electrons to a quantum well.

Quantum Beating Patterns Observed in the Energetics of Pb Film Nanostructures

NASA Astrophysics Data System (ADS)

Czoschke, P.; Hong, Hawoong; Basile, L.; Chiang, T.-C.

2004-07-01

We have studied the nanoscale structural evolution of Pb films grown at 110K on a Si(111) substrate as they are annealed to increasingly higher temperatures. Surface x-ray diffraction from a synchrotron source is used to observe the morphology evolve from an initial smooth film through various metastable states before reaching a state of local equilibrium, at which point the coverage of different height Pb structures is analyzed and related to the thickness-dependent surface energy. Rich patterns are seen in the resulting energy landscape similar to the beating patterns heard from the interference of two musical notes of similar pitch. The explanation is, however, very simple, as demonstrated by a model calculation based on the confinement of free electrons to a quantum well.

The influence of grazing on surface climatological variables of tallgrass prairie

NASA Technical Reports Server (NTRS)

Seastedt, T. R.; Dyer, M. I.; Turner, Clarence L.

1992-01-01

Mass and energy exchange between most grassland canopies and the atmosphere are mediated by grazing activities. Ambient temperatures can be increased or decreased by grazers. Data have been assembled from simulated grazing experiments on Konza Prairie Research Natural Area and observations on adjacent pastures grazed by cattle show significant changes in primary production, nutrient content, and bidirectional reflectance characteristics as a function of grazing intensity. The purpose of this research was to provide algorithms that would allow incorporation of grazing effects into models of energy budgets using remote sensing procedures. The approach involved: (1) linking empirical measurements of plant biomass and grazing intensities to remotely sensed canopy reflectance, and (2) using a higher resolution, mechanistic grazing model to derive plant ecophysiological parameters that influence reflectance and other surface climatological variables.

Static and Hypersonic Experimental Analysis of Impulse Generation in Air-Breathing Laser-Thermal Propulsion

NASA Astrophysics Data System (ADS)

Salvador, Israel Irone

The present research campaign centered on static and hypersonic experiments performed with a two-dimensional, repetitively-pulsed (RP) laser Lightcraft model. The future application of interest for this basic research endeavor is the laser launch of nano- and micro-satellites (i.e., 1-100 kg payloads) into Low Earth Orbit (LEO), at low-cost and "on-demand". This research began with an international collaboration on Beamed Energy Propulsion between the United States Air Force and Brazilian Air Force to conduct experiments at the Henry T. Nagamatsu Laboratory of Aerothermodynamics and Hypersonics (HTN-LAH). The laser propulsion (LP) experiments employed the T3 Hypersonic Shock Tunnel (HST), integrated with twin gigawatt pulsed Lumonics 620-TEA CO2 lasers to produce the required test conditions. Following an introduction of the pulsed laser thermal propulsion concept and a state-of-the-art review of the topic, the principal physical processes are outlined starting from the onset of the laser pulse and subsequent laser-induced air-breakdown, to the expansion and exhaust of the resulting blast wave. After installation of the 254 mm wide, 2D Lightcraft model into the T3 tunnel, static LP tests were performed under quiescent (no-flow) conditions at ambient pressures of 0.06, 0.15, 0.3 and 1 bar, using the T3 test-section/dump-tank as a vacuum chamber. Time-dependent surface pressure distributions were measured over the engine thrust-generating surfaces following laser energy deposition; the delivered impulse and momentum coupling coefficients (Cm) were calculated from that pressure data. A Schlieren visualization system (using a high-speed Cordin digital camera) captured the laser breakdown and blast wave expansion process. The 2D model's Cm performance of 600 to 3000 N/MW was 2.5-5x higher than theoretical projections available in the literature, but indeed in the realm of feasibility for static conditions. Also, these Cm values exceed that for smaller Lightcraft models (98 to 161 mm in diameter), probably due to the more efficient delivery of laser-induced blast wave energy across the 2D model's larger impulse surface area. Next, the hypersonic campaign was carried out, subjecting the 2D model to nominal Mach numbers ranging from 6 to 10. Again, time-dependent surface pressure distributions were recorded together with Schlieren movies of the flow field structure resulting from laser energy deposition. These visualizations of inlet and absorption chamber flowfields, enabled the qualitative analysis of important phenomena impacting laser-propelled hypersonic airbreathing flight. The laser-induced breakdown took an elongated vertically-oriented geometry, occurring off-surface and across the inlet's mid-channel---quite different from the static case in which the energy was deposited very near the shroud under-surface. The shroud under-surface pressure data indicated laser-induced increases of 0.7-0.9 bar with laser pulse energies of ˜170 J, off-shroud induced breakdown condition, and Mach number of 7. The results of this research corroborate the feasibility of laser powered, airbreathing flight with infinite specific impulse (Isp=infinity): i.e., without the need for propellant injection at the laser focus. Additionally, it is shown that further reductions in inlet air working fluid velocity---with attendant increases in static pressure and density---is necessary to generate higher absorption chamber pressure and engine impulse. Finally, building on lessons learned from the present work, the future research plan is laid out for: a) the present 2D model with full inlet forebody, exploring higher laser pulse energies and multi-pulse phenomena; b) a smaller, redesigned 2D model; c) a 254 mm diameter axisymmetric Lightcraft model; and, d) a laser-electromagnetic accelerator model, designed around a 2-Tesla pulsed electromagnet contracted under the present program.

SU-F-T-372: Surface and Peripheral Dose in Compensator-Based FFF Beam IMRT

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

Zhang, D; Feygelman, V; Moros, E

2016-06-15

Purpose: Flattening filter free (FFF) beams produce higher dose rates. Combined with compensator IMRT techniques, the dose delivery for each beam can be much shorter compared to the flattened beam MLC-based or compensator-based IMRT. This ‘snap shot’ IMRT delivery is beneficial to patients for tumor motion management. Due to softer energy, surface doses in FFF beam treatment are usually higher than those from flattened beams. Because of less scattering due to no flattening filter, peripheral doses are usually lower in FFF beam treatment. However, in compensator-based IMRT using FFF beams, the compensator is in the beam pathway. Does it introducemore » beam hardening effects and scattering such that the surface dose is lower and peripheral dose is higher compared to FFF beam MLC-based IMRT? Methods: This study applied Monte Carlo techniques to investigate the surface and peripheral doses in compensator-based IMRT using FFF beams and compared it to the MLC-based IMRT using FFF beams and flattened beams. Besides various thicknesses of copper slabs to simulate various thicknesses of compensators, a simple cone-shaped compensator was simulated to mimic a clinical application. The dose distribution in water phantom by the cone-shaped compensator was then simulated by multiple MLC defined FFF and flattened beams with various openings. After normalized to Dmax, the surface and peripheral dose was compared between the FFF beam compensator-based IMRT and FFF/flattened beam MLC-based IMRT. Results: The surface dose at the central 0.5mm depth was close between the compensator and 6FFF MLC dose distributions, and about 8% (of Dmax) higher than the flattened 6MV MLC dose. At 8cm off axis at dmax, the peripheral dose between the 6FFF and flattened 6MV MLC demonstrated similar doses, while the compensator dose was about 1% higher. Conclusion: Compensator does not reduce the surface doses but slightly increases the peripheral doses due to scatter inside compensator.« less

Ab initio studies on the adsorption and implantation of Al and Fe to nitride materials

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

Riedl, H., E-mail: helmut.riedl@tuwien.ac.at; Zálešák, J.; Department of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, A-8700 Leoben

2015-09-28

The formation of transfer material products on coated cutting and forming tools is a major failure mechanism leading to various sorts of wear. To describe the atomistic processes behind the formation of transfer materials, we use ab initio to study the adsorption energy as well as the implantation barrier of Al and Fe atoms for (001)-oriented surfaces of TiN, Ti{sub 0.50}Al{sub 0.50}N, Ti{sub 0.90}Si{sub 0.10}N, CrN, and Cr{sub 0.90}Si{sub 0.10}N. The interactions between additional atoms and nitride-surfaces are described for pure adhesion, considering no additional stresses, and for the implantation barrier. The latter, we simplified to the stress required tomore » implant Al and Fe into sub-surface regions of the nitride material. The adsorption energies exhibit pronounced extrema at high-symmetry positions and are generally highest at nitrogen sites. Here, the binary nitrides are comparable to their ternary counterparts and the average adhesive energy is higher (more negative) on CrN than TiN based systems. Contrary, the implantation barrier for Al and Fe atoms is higher for the ternary systems Ti{sub 0.50}Al{sub 0.50}N, Ti{sub 0.90}Si{sub 0.10}N, and Cr{sub 0.90}Si{sub 0.10}N than for their binary counterparts TiN and CrN. Based on our results, we can conclude that TiN based systems outperform CrN based systems with respect to pure adhesion, while the Si-containing ternaries exhibit higher implantation barriers for Al and Fe atoms. The data obtained are important to understand the atomistic interaction of metal atoms with nitride-based materials, which is valid not just for machining operations but also for any combination such as interfaces between coatings and substrates or multilayer and phase arrangements themselves.« less

Formation of surface nanolayers in chalcogenide crystals using coherent laser beams

NASA Astrophysics Data System (ADS)

Ozga, K.; Fedorchuk, A. O.; El-Naggar, A. M.; Albassam, A. A.; Kityk, V.

2018-03-01

We have shown a possibility to form laser modified surface nanolayers with thickness up to 60 nm in some ternary chalcogenide crystals (Ag3AsS3, Ag3SbS3, Tl3SbS3) The laser treatment was performed by two coherent laser beams split in a space. As the inducing lasers we have applied continuous wave (cw) Hesbnd Cd laser at wavelength 441 nm and doubled frequency cw Nd: YAG laser at 532 nm. The spectral energies of these lasers were higher with respect to the energy gaps of the studied crystals. The optical anisotropy was appeared and defected by monitoring of birefringence at probing wavelength of cw Hesbnd Ne laser at λ = 3390 nm. The changes of the laser stimulated near the surface layer morphology was monitored by TEM and AFM methods as well as by the reflected optical second harmonic generation at fundamental wavelength of microsecond CO2 laser generating at wavelength 10600 nm. This technique may open a new approach for the formation of the near the surface nanolayers in chalcogenides using external cw laser illumination.

Spontaneous Wave Generation from Submesoscale Fronts and Filaments

NASA Astrophysics Data System (ADS)

Shakespeare, C. J.; Hogg, A.

2016-02-01

Submesoscale features such as eddies, fronts, jets and filaments can be significant sources of spontaneous wave generation at the ocean surface. Unlike near-inertial waves forced by winds, these spontaneous waves are typically of higher frequency and can propagate through the thermocline, whereupon they break and drive mixing in the ocean interior. Here we investigate the spontaneous generation, propagation and subsequent breaking of these waves using a combination of theory and submesoscale resolving numerical models. The mechanism of generation is nearly identical to that of lee waves where flow is deflected over a rigid obstacle on the sea floor. Here, very sharp fronts and filaments of order 100m width moving in the submesoscale surface flow generate "surface lee waves" by presenting an obstacle to the surrounding stratified fluid. Using our numerical model we quantify the net downward wave energy flux from the surface, and where it is dissipated in the water column. Our results suggest an alternative to the classical paradigm where the energy associated with mixing in the ocean interior is sourced from bottom-generated lee waves.

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.

Formation and propagation of Love waves in a surface layer with a P-wave source. Technical report

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

Florence, A.L.; Miller, S.A.

The objective of this research is to investigate experimentally, and support with theoretical calculations, the formation and propagation of Love waves from a P-wave source due to scattering at material heterogeneities. The P-wave source is a spherical piezoelectric crystal cast in a surface layer of rock simulant overlaying a higher impedance granite substrate. Excitation of the piezoelectric crystal with a known voltage applies a spherical compressional pulse of known amplitude to the surrounding medium. Lateral heterogeneities cast in the surface layer convert incident P-wave energy into shear waves. The horizontally polarized shear waves (SH waves) trapped in the surface layermore » wave guide are the Love waves we will measure at the surface.« less

Evaluating the role of higher order nonlinearity in water of finite and shallow depth with a direct numerical simulation method of Euler equations

NASA Astrophysics Data System (ADS)

Fernandez, L.; Toffoli, A.; Monbaliu, J.

2012-04-01

In deep water, the dynamics of surface gravity waves is dominated by the instability of wave packets to side band perturbations. This mechanism, which is a nonlinear third order in wave steepness effect, can lead to a particularly strong focusing of wave energy, which in turn results in the formation of waves of very large amplitude also known as freak or rogue waves [1]. In finite water depth, however, the interaction between waves and the ocean floor induces a mean current. This subtracts energy from wave instability and causes it to cease for relative water depth , where k is the wavenumber and h the water depth [2]. Yet, this contradicts field observations of extreme waves such as the infamous 26-m "New Year" wave that have mainly been recorded in regions of relatively shallow water . In this respect, recent studies [3] seem to suggest that higher order nonlinearity in water of finite depth may sustain instability. In order to assess the role of higher order nonlinearity in water of finite and shallow depth, here we use a Higher Order Spectral Method [4] to simulate the evolution of surface gravity waves according to the Euler equations of motion. This method is based on an expansion of the vertical velocity about the surface elevation under the assumption of weak nonlinearity and has a great advantage of allowing the activation or deactivation of different orders of nonlinearity. The model is constructed to deal with an arbitrary order of nonlinearity and water depths so that finite and shallow water regimes can be analyzed. Several wave configurations are considered with oblique and collinear with the primary waves disturbances and different water depths. The analysis confirms that nonlinearity higher than third order play a substantial role in the destabilization of a primary wave train and subsequent growth of side band perturbations.

Metal-halide mixtures for latent heat energy storage

NASA Technical Reports Server (NTRS)

Chen, K.; Manvi, R.

1981-01-01

Alkali metal and alkali halide mixtures are identified which may be suitable for thermal energy storage at temperatures above 600 C. The use of metal-halides is appropriate because of their tendency to form two immiscible melts with a density difference, which reduces scale formation and solidification on heat transfer surfaces. Also, the accumulation of phase change material along the melt interface is avoided by the self-dispersing characteristic of some metal-halides, in particular Sr-SrCl2, Ba-BaCl2, and Ba-BaBr2 mixtures. Further advantages lie in their high thermal conductivities, ability to cope with thermal shock, corrosion inhibition, and possibly higher energy densities.

Low-energy electron diffraction study of Si(111)-(√3x √3)R30∘ -B

NASA Astrophysics Data System (ADS)

Marino, K. E.; Huang, Y. T.; Diehl, R. D.; Tu, Weison; Mulugeta, Daniel; Snijders, P. C.; Weitering, H. H.

2014-03-01

Metal-semiconductor interfaces are important for the function and manufacture of advanced electronics, such as those used in computers, tablets and phones. They also exhibit many interesting physical phenomena that are interesting from a fundamental point of view, including exotic phases and phase transitions. This study involves the analysis and modeling of the surface structure of a thin film of boron on the Si(111) surface. The addition of metal atoms to the surface of Si(111) simplifies its structure by removing a ``rippling'' that is present on the clean surface. The low-energy electron diffraction (LEED) data were measured at a surface temperature of 80 K at ORNL. The LEED analysis utilized the SATLEED analysis programs. The results are similar to those obtained in an earlier LEED study for this interface, but the precision is higher due to the larger dataset employed., The results of this study will be compared to other studies of this and similar systems. We acknowledge the Eberly College of Science for funding this project. González, Guo, Ortega, Flores, Weitering. Phys. Rev. Lett. 102, 115501 (2009)

Effect of a Dusty Layer on Surface-Wave Produced Plasmas

NASA Astrophysics Data System (ADS)

Ostrikov, Kostyantyn; Yu, Ming; Xu, Shuyan

2000-10-01

The effect of near-sheath dusts on the RF power loss in a surface-wave sustained gas discharge is studied. The planar plasma is bounded by a dielectric and consists of an inhomogeneous near-wall transition layer (sheath), a dusty plasma layer, and the outer dust-free plasma. The discharge is maintained by high-frequency axially-symmetric surface waves. The surface-wave power loss from the most relevant dissipative mechanisms in typical discharge plasmas is analyzed. Our model allows one to consider the main effects of dust particles on surface-wave produced discharge plasmas. We demonstrate that the dusts released in the discharge can strongly modify the plasma conductivity and lead to a significant redistribution of the total charge. They affect the electron quasi-momenta, but do not absorb the energy transmitted to the plasma through elastic collisions, and therefore they remain cold at the room temperature. It is shown that the improvement of the efficiency of energy transfer from the wave source to the plasma can be achieved by selecting operation regimes when the efficiency of the power loss in the plasma through electron-neutral collisions is higher than that through electron-dust interactions.

Physical evaluations of Co-Cr-Mo parts processed using different additive manufacturing techniques

NASA Astrophysics Data System (ADS)

Ghani, Saiful Anwar Che; Mohamed, Siti Rohaida; Harun, Wan Sharuzi Wan; Noar, Nor Aida Zuraimi Md

2017-12-01

In recent years, additive manufacturing with highly design customization has gained an important technique for fabrication in aerospace and medical fields. Despite the ability of the process to produce complex components with highly controlled architecture geometrical features, maintaining the part's accuracy, ability to fabricate fully functional high density components and inferior surfaces quality are the major obstacles in producing final parts using additive manufacturing for any selected application. This study aims to evaluate the physical properties of cobalt chrome molybdenum (Co-Cr-Mo) alloys parts fabricated by different additive manufacturing techniques. The full dense Co-Cr-Mo parts were produced by Selective Laser Melting (SLM) and Direct Metal Laser Sintering (DMLS) with default process parameters. The density and relative density of samples were calculated using Archimedes' principle while the surface roughness on the top and side surface was measured using surface profiler. The roughness average (Ra) for top surface for SLM produced parts is 3.4 µm while 2.83 µm for DMLS produced parts. The Ra for side surfaces for SLM produced parts is 4.57 µm while 9.0 µm for DMLS produced parts. The higher Ra values on side surfaces compared to the top faces for both manufacturing techniques was due to the balling effect phenomenon. The yield relative density for both Co-Cr-Mo parts produced by SLM and DMLS are 99.3%. Higher energy density has influence the higher density of produced samples by SLM and DMLS processes. The findings of this work demonstrated that SLM and DMLS process with default process parameters have effectively produced full dense parts of Co-Cr-Mo with high density, good agreement of geometrical accuracy and better surface finish. Despite of both manufacturing process yield that produced components with higher density, the current finding shows that SLM technique could produce components with smoother surface quality compared to DMLS process with default parameters.

NH3 adsorption on anatase-TiO2(101)

NASA Astrophysics Data System (ADS)

Koust, Stig; Adamsen, Kræn C.; Kolsbjerg, Esben Leonhard; Li, Zheshen; Hammer, Bjørk; Wendt, Stefan; Lauritsen, Jeppe V.

2018-03-01

The adsorption of ammonia on anatase TiO2 is of fundamental importance for several catalytic applications of TiO2 and for probing acid-base interactions. Utilizing high-resolution scanning tunneling microscopy (STM), synchrotron X-ray photoelectron spectroscopy, temperature-programmed desorption (TPD), and density functional theory (DFT), we identify the adsorption mode and quantify the adsorption strength on the anatase TiO2(101) surface. It was found that ammonia adsorbs non-dissociatively as NH3 on regular five-fold coordinated titanium surface sites (5f-Ti) with an estimated exothermic adsorption energy of 1.2 eV for an isolated ammonia molecule. For higher adsorbate coverages, the adsorption energy progressively shifts to smaller values, due to repulsive intermolecular interactions. The repulsive adsorbate-adsorbate interactions are quantified using DFT and autocorrelation analysis of STM images, which both showed a repulsive energy of ˜50 meV for nearest neighbor sites and a lowering in binding energy for an ammonia molecule in a full monolayer of 0.28 eV, which is in agreement with TPD spectra.

Metal-Organic Frameworks as Highly Active Electrocatalysts for High-Energy Density, Aqueous Zinc-Polyiodide Redox Flow Batteries.

PubMed

Li, Bin; Liu, Jian; Nie, Zimin; Wang, Wei; Reed, David; Liu, Jun; McGrail, Pete; Sprenkle, Vincent

2016-07-13

The new aqueous zinc-polyiodide redox flow battery (RFB) system with highly soluble active materials as well as ambipolar and bifunctional designs demonstrated significantly enhanced energy density, which shows great potential to reduce RFB cost. However, the poor kinetic reversibility and electrochemical activity of the redox reaction of I3(-)/I(-) couples on graphite felts (GFs) electrode can result in low energy efficiency. Two nanoporous metal-organic frameworks (MOFs), MIL-125-NH2 and UiO-66-CH3, that have high surface areas when introduced to GF surfaces accelerated the I3(-)/I(-) redox reaction. The flow cell with MOF-modified GFs serving as a positive electrode showed higher energy efficiency than the pristine GFs; increases of about 6.4% and 2.7% occurred at the current density of 30 mA/cm(2) for MIL-125-NH2 and UiO-66-CH3, respectively. Moreover, UiO-66-CH3 is more promising due to its excellent chemical stability in the weakly acidic electrolyte. This letter highlights a way for MOFs to be used in the field of RFBs.

Localized surface plasmon mediated energy transfer in the vicinity of core-shell nanoparticle

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

Shishodia, Manmohan Singh, E-mail: manmohan@gbu.ac.in; Juneja, Soniya

2016-05-28

Multipole spectral expansion based theory of energy transfer interactions between a donor and an acceptor molecule in the vicinity of a core-shell (nanoshell or core@shell) based plasmonic nanostructure is developed. In view of the diverse applications and rich plasmonic features such as tuning capability of surface plasmon (SP) frequencies, greater sensitivity to the change of dielectric environment, controllable redirection of electromagnetic radiation, closed form expressions for Energy Transfer Rate Enhancement Factor (ETREF) near core-shell particle are reported. The dependence of ETREF on different parameters is established through fitting equations, perceived to be of key importance for developing appropriate designs. Themore » theoretical approach developed in the present work is capable of treating higher order multipoles, which, in turn, are also shown to play a crucial role in the present context. Moreover, closed form expressions derived in the present work can directly be used as formula, e.g., for designing SP based biosensors and estimating energy exchange between proteins and excitonic interactions in quantum dots.« less

Harvesting energy from low-frequency excitations through alternate contacts between water and two dielectric materials.

PubMed

Yu, Jian; Ma, Enze; Ma, Tianwei

2017-12-07

Recent studies have demonstrated the benefits of water-dielectric interfaces in electrostatic energy harvesting. Most efforts have been focused on extracting the kinetic energy from the motions of water drops on hydrophobic surfaces, and thus, the resulting schemes inherently prefer cases where the water drops move at a high speed, or vibrate at a high frequency. Here we report a method for directly harvesting ambient mechanical energy as electric potential energy through water droplets by making alternate contacts with CYTOP and PTFE thin films. Because CYTOP and PTFE acquire significantly different surface charge densities during contact with water, such a difference can be utilized to effectively generate electricity. We demonstrate this concept using prototype devices fabricated on silicon substrates with a simple procedure. In the experiments conducted, a water drop of 400 μL alone could generate a peak open-circuit voltage of 42 V under a 0.25 Hz vibration. Under a 2.5 Hz vibration, the peak open-circuit voltage reached 115 V under an external bias of 8 V. The demonstrated efficiency is orders of magnitude higher than those of existing devices of similar dimensions.

Low energy positron beam system for the investigation of 2D and porous materials

NASA Astrophysics Data System (ADS)

Chrysler, M. D.; Chirayath, V. A.; Mcdonald, A. D.; Gladen, R. W.; Fairchild, A. J.; Koymen, A. R.; Weiss, A. H.

2017-01-01

An advanced variable energy positron beam (~2 eV to 20 keV) has been designed, tested and utilized for coincidence Doppler broadening (CDB) measurements at the University of Texas at Arlington (UTA). A high efficiency solidified rare gas (Neon) moderator was used for the generation of a slow positron beam. The gamma rays produced as a result of the annihilation of positrons with the sample electrons are measured using a high purity Germanium (HPGe) detector in coincidence with a NaI(Tl) detector. Modifications to the system, currently underway, permits simultaneous measurements utilizing Positron annihilation induced Auger Electron Spectroscopy (PAES) and CDB. The tendency of positrons to become trapped in an image potential well at the surface will allow the new system to be used in measurements of the chemical structure of surfaces, internal or external and interfaces. The system will utilize a time of flight (TOF) technique for electron energy measurements. A 3m flight path from the sample to a micro-channel plate (MCP) in the new system will give it superior energy resolution at higher electron energies as compared to previous TOF systems utilizing shorter flight paths.

Analysis for collapse behavior of resist pattern in short develop time process using atomic force microscope

NASA Astrophysics Data System (ADS)

Sanada, Masakazu; Tamada, Osamu; Ishikawa, Atsushi; Kawai, Akira

2005-05-01

Adhesion property of resist is characterized with DPAT (direct peeling with atomic force microscope (AFM) tip) method using 193 nm resist patterns of 180 nm dot shape which were developed for various developing time between 12 and 120 seconds in order to analyze the phenomenon which the short develop time process had led to suppress the pattern collapse. Surface free energy and refractive index of resist film treated with the developing time were also investigated from a thermodynamic point of view. The balance model among surface energy was adopted for analyzing intrusion phenomenon of developer solution into the resist-substrate interface. It can be explained quantitatively that the intrusion energy of developer solution acts to weaken the adhesion strength of resist pattern to the substrate. Furthermore, the intrusion energy became larger with increasing developing time. Analysis with the DPAT method indicates that the pattern collapse occurs accompanied with interface and cohesion destruction. Interface-scientifically speaking, the short develop time process proved to be effective to suppress the pattern collapse because of higher adhesion energy of the resist pattern to the substrate in shorter developing time.

Hardness depth profile of lattice strained cemented carbide modified by high-energy boron ion implantation

NASA Astrophysics Data System (ADS)

Yoshida, Y.; Matsumura, A.; Higeta, K.; Inoue, T.; Shimizu, S.; Motonami, Y.; Sato, M.; Sadahiro, T.; Fujii, K.

1991-07-01

The hardness depth profiles of cemented carbides which were implanted with high-energy B + ions have been estimated using a dynamic microhardness tester. The B + implantations into (16% Co)-cemented WC alloys were carried out under conditions where the implantation energies were 1-3 MeV and the fluences 1 × 10 17-1 × 10 18ions/cm 2. The profiles show that the implanted layer becomes harder as fluences are chosen at higher values and there is a peak at a certain depth which depends on the implantation energy. In X-ray diffraction (XRD) studies of the implanted surface the broadened refraction peaks of only WC and Co are detected and the increments of lattice strain and of residual stress in the near-surface region are observed. It is supposed that the hardening effect should be induced by an increase in residual stress produced by lattice strain. The hardness depth profile in successive implantation of ions with different energies agrees with the compounded profile of each one of the implantations. It is concluded that the hardness depth profile can be controlled under adequate conditions of implantation.

Climate and Physical Disturbance Effects on the Spectral Signatures of Biological Soil Crusts: Implications for Future Dryland Energy Balance

NASA Astrophysics Data System (ADS)

Rutherford, W. A.; Flagg, C.; Painter, T. H.; Okin, G. S.; Belnap, J.; Reed, S.

2014-12-01

Drylands comprise ≈40% of the terrestrial Earth surface and observations suggest they can respond markedly to climate change. A vital component of dryland ecosystems are biological soil crusts (biocrusts) - a network of surface soil lichens, mosses, and cyanobacteria - that perform critical ecosystem functions, such as stabilizing soil and fixing carbon and nitrogen. Yet, our understanding of the role biocrusts play in dryland energy balance remains poor. Changes in climate can rapidly affect biocrust communities and we have long known that biocrusts respond dramatically to physical disturbance, such as human trampling and grazing animals. Associated changes in biocrust cover often result in increased bare soil; creating higher surface reflectance. We used spectral solar reflectance measurements in two manipulative experiments to compare the effects of climate and physical disturbance on biocrusts of the Colorado Plateau We measured reflectance at two heights: at crust surface and 1 m above. The climate disturbance site has four treatments: control, warming (4°C), altered precipitation, and warming plus altered precipitation. The physical disturbance site was trampled by foot annually since 1998. At the climate experiment, the largest change in reflectance was in the altered precipitation treatment (35% increase) at the surface-level, and the smallest difference was in the warmed (17% increase) at the meter-level. Physical disturbance differences were 10% at meter-level and 25% at surface-level. Unexpectedly, these results suggest that, via effects on biocrust communities, climate change could have a larger effect on dryland energy balance relative to physical disturbance, and result in more radiation from drylands returned to the atmosphere. Biocrusts cover large portions of the Earth's surface and, to our knowledge, these are the first data showing climate-induced changes to biocrust reflectance, with negative feedback in the global energy balance.

Experimental investigations of low-energy (4 to 40 eV) collisions of O(-)(P2) ions and O(P3) atoms with surfaces

NASA Technical Reports Server (NTRS)

Chutjian, A.; Orient, O. J.; Murad, E.

1990-01-01

Using a newly-developed, magnetically confined source, low-energy, ground state oxygen negative ions and neutral atoms are generated. The energy range is variable, and atom and neutrals have been generated at energies varying from 2 eV to 40 eV and higher. It was found that the interaction of these low-energy species with a solid magnesium fluoride target leads to optical emissions in the (at least) visible and infrared regions of the spectrum. Researchers describe y details of the photodetachment source, and present spectra of the neutral and ion glows in the wavelength range 250 to 850 nm (for O(-)) and 600 to 850 nm (for O), and discuss the variability of the emissions for incident energies between 4 and 40 eV.

Experimental investigations of low-energy (4-40 eV) collisions of O-(2P) ions and O(3P) atoms with surfaces

NASA Technical Reports Server (NTRS)

Orient, O. J.; Chutjian, A.; Murad, E.

1990-01-01

Using a newly-developed, magnetically confined source, low-energy, ground state oxygen negative ions and neutral atoms are generated. The energy range is variable, and atom and neutrals have been generated at energies varying from 2 eV to 40 eV and higher. It was found that the interaction of these low-energy species with a solid magnesium fluoride target leads to optical emissions in the (at least) visible and infrared regions of the spectrum. Researchers describe y details of the photodetachment source, and present spectra of the neutral and ion glows in the wavelength range 250 to 850 nm (for O/-/) and 600 to 850 nm (for O), and discuss the variability of the emissions for incident energies between 4 and 40 eV.

An investigation of enhanced secondary ion emission under Au(n)+ (n = 1-7) bombardment.

PubMed

Nagy, G; Gelb, L D; Walker, A V

2005-05-01

We investigate the mechanism of the nonlinear secondary ion yield enhancement using Au(n)+ (n = 1, 2, 3, 5, 7) primary ions bombarding thin films of Irganox 1010, DL-phenylalanine and polystyrene on Si, Al, and Ag substrates. The largest differences in secondary ion yields are found using Au+, Au2+, and Au3+ primary ion beams. A smaller increase in secondary ion yield is observed using Au5+ and Au7+ primary ions. The yield enhancement is found to be larger on Si than on Al, while the ion yield is smaller using an Au+ beam on Si than on Al. Using Au(n)+ ion structures obtained from Density Functional Theory, we demonstrate that the secondary yield enhancement is not simply due to an increase in energy per area deposited into the surface (energy deposition density). Instead, based on simple mechanical arguments and molecular dynamics results from Medvedeva et al, we suggest a mechanism for nonlinear secondary ion yield enhancement wherein the action of multiple concerted Au impacts leads to efficient energy transfer to substrate atoms in the near surface region and an increase in the number of secondary ions ejected from the surface. Such concerted impacts involve one, two, or three Au atoms, which explains well the large nonlinear yield enhancements observed going from Au+ to Au2+ to Au3+ primary ions. This model is also able to explain the observed substrate effect. For an Au+ ion passing through the more open Si surface, it contacts fewer substrate atoms than in the more dense Al surface. Less energy is deposited in the Si surface region by the Au+ primary ion and the secondary ion yield will be lower for adsorbates on Si than on Al. In the case of Au(n)+ the greater density of Al leads to earlier break-up of the primary ion and a consequent reduction in energy transfer to the near-surface region when compared with Si. This results in higher secondary ion yields and yield enhancements on silicon than aluminum substrates.

Impact of Viscous Droplets on Superamphiphobic Surfaces

NASA Astrophysics Data System (ADS)

Zhao, Binyu; Chen, Longquan; Deng, Xu

2016-11-01

Superamphiphobic coating is promising for various applications in industry, e.g. self-cleaning windows, where the impingement of droplets on surfaces is commonly encountered. In this work, we experimentally investigated the impact of droplets with similar surface tension (63-72 mN/m) but much different viscosity (1-150 mPa s) on superamphiphobic surfaces. We found that droplets can rebound from the superamphiphobic surfaces when the impact velocity is larger than a critical value, which linearly increases with the liquid viscosity. Droplet with higher viscosity spreads, retracts slower, and eventually rebounds lower and fewer times than that of low viscous droplet. These findings have important implications for surface engineers to use superamphiphobic coatings. Furthermore, we measured the maximum spreading factors for droplet impact on superamphiphobic surfaces and proposed a simple model based on energy conversation to describe its relationship to the Weber number and Reynolds number.

Laser surface modification of 316 L stainless steel with bioactive hydroxyapatite.

PubMed

Balla, Vamsi Krishna; Das, Mitun; Bose, Sreyashree; Ram, G D Janaki; Manna, Indranil

2013-12-01

Laser-engineered net shaping (LENS™), a commercial additive manufacturing process, was used to modify the surfaces of 316 L stainless steel with bioactive hydroxyapatite (HAP). The modified surfaces were characterized in terms of their microstructure, hardness and apatite forming ability. The results showed that with increase in laser energy input from 32 J/mm(2) to 59 J/mm(2) the thickness of the modified surface increased from 222±12 μm to 355±6 μm, while the average surface hardness decreased marginally from 403±18 HV0.3 to 372±8 HV0.3. Microstructural studies showed that the modified surface consisted of austenite dendrites with HAP and some reaction products primarily occurring in the inter-dendritic regions. Finally, the surface-modified 316 L samples immersed in simulated body fluids showed significantly higher apatite precipitation compared to unmodified 316 L samples. © 2013.

A facile method to fabricate a superhydrophobic surface with biomimetic structure on magnesium alloy

NASA Astrophysics Data System (ADS)

Bai, Zigang; Zhu, Jiyuan

2018-06-01

Superhydrophobic surface was obtained via a convenient two-step method in this paper on magnesium alloy. The microstructured oxide or hydroxide layers were constructed on the Mg alloy though hydrothermal process. The treated sample was modified with low-energy surface material. After modification, the contact angle of water droplet on the surface is higher than 150° which indicates superhydrophobicity. With scanning electron microscope(SEM), mammillaria-herrerae-like rough structure was obtained. The composition of the superhydrophobic film was analyzed by using x-ray Diffraction instrument and Fourier-transform infrared spectrometer. Moreover, the superhydrophobic surface has good stability. The potentiodynamic polarization test shows that the corrosion current density of superhydrophobic surface was 1–2 order of magnitudes smaller than the bare substrate, which means the anti-corrosion performance has been improved significantly. This route offers an environmentally-benign and effective way to fabricate superhydrophobic surface without using complicated equipment and dangerous chemicals.

Local-Scale Simulations of Nucleate Boiling on Micrometer Featured Surfaces: Preprint

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

Sitaraman, Hariswaran; Moreno, Gilberto; Narumanchi, Sreekant V

2017-08-03

A high-fidelity computational fluid dynamics (CFD)-based model for bubble nucleation of the refrigerant HFE7100 on micrometer-featured surfaces is presented in this work. The single-fluid incompressible Navier-Stokes equations, along with energy transport and natural convection effects are solved on a featured surface resolved grid. An a priori cavity detection method is employed to convert raw profilometer data of a surface into well-defined cavities. The cavity information and surface morphology are represented in the CFD model by geometric mesh deformations. Surface morphology is observed to initiate buoyancy-driven convection in the liquid phase, which in turn results in faster nucleation of cavities. Simulationsmore » pertaining to a generic rough surface show a trend where smaller size cavities nucleate with higher wall superheat. This local-scale model will serve as a self-consistent connection to larger device scale continuum models where local feature representation is not possible.« less

Local-Scale Simulations of Nucleate Boiling on Micrometer-Featured Surfaces

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

Sitaraman, Hariswaran; Moreno, Gilberto; Narumanchi, Sreekant V

2017-07-12

A high-fidelity computational fluid dynamics (CFD)-based model for bubble nucleation of the refrigerant HFE7100 on micrometer-featured surfaces is presented in this work. The single-fluid incompressible Navier-Stokes equations, along with energy transport and natural convection effects are solved on a featured surface resolved grid. An a priori cavity detection method is employed to convert raw profilometer data of a surface into well-defined cavities. The cavity information and surface morphology are represented in the CFD model by geometric mesh deformations. Surface morphology is observed to initiate buoyancy-driven convection in the liquid phase, which in turn results in faster nucleation of cavities. Simulationsmore » pertaining to a generic rough surface show a trend where smaller size cavities nucleate with higher wall superheat. This local-scale model will serve as a self-consistent connection to larger device scale continuum models where local feature representation is not possible.« less

Effect of calcium chloride solution immersion on surface hardness of restorative glass ionomer cements.

PubMed

Shiozawa, Maho; Takahashi, Hidekazu; Iwasaki, Naohiko; Uo, Motohiro

2013-01-01

The objective of this study was to evaluate the effect of the concentration of calcium chloride (CaCl2) solution on the surface hardness of restorative glass ionomer cements (GICs). Two high-viscosity GICs, Fuji IX GP and GlasIonomer FX-II, were immersed in several concentrations of CaCl2 solution for 1 day and 1 week. The immersed specimen surfaces were evaluated using microhardness testing, grazing incidence X-ray diffraction, and energy-dispersive X-ray spectroscopy. Immersion in a higher concentration of CaCl2 solution produced a greater increase in the surface hardness. No crystalline substance was observed on the immersed surface. Calcium ions were selectively absorbed in the matrix of the GIC surface after immersion. They reacted with the non-reacted carboxylic acid groups remaining in the cement matrix. These reactions were considered to cause an increase in the surface hardness of the GICs.

Characterization of land surface energy fluxes in a tropical lowland rice paddy

NASA Astrophysics Data System (ADS)

Chatterjee, Dibyendu; Tripathi, Rahul; Chatterjee, Sumanta; Debnath, Manish; Shahid, Mohammad; Bhattacharyya, Pratap; Swain, Chinmaya Kumar; Tripathy, Rojalin; Bhattacharya, Bimal K.; Nayak, Amaresh Kumar

2018-04-01

A field experiment was conducted in 2015 to study the land surface energy fluxes from tropical lowland rice paddy in eastern India with an objective to determine the mass, momentum, and energy exchange rates between rice paddies and the atmosphere. All the land surface energy fluxes were measured by eddy covariance (EC) system (make Campbell Scientific) in dry season (DS, 1-125 Julian days), dry fallow (DF, 126-181 Julian days), wet season (WS, 182-324 Julian days), and wet fallow (WF, 325-365 Julian days). The rice was cultivated in dry season (January-May) and wet season (July-November) in low wet lands and the ground is kept fallow during the remainder of the year. Results showed that albedo varied from 0.09 to 0.24 and showed positive value from morning 6:00 h until evening 18:00 h. Mean soil temperature (T g) was highest in DF, while the skin temperature (T s) was highest in WS. Average Bowen ratio (B) ranged from 0.21 to 0.64 and large variation in B was observed during the fallow periods as compared to the cropping seasons. The magnitude of aerodynamic, canopy, and climatological resistances increased with the progress of cropping season and their magnitudes decreased during the end of both cropping seasons and found minimum during the fallow periods. At a constant vapor pressure deficit (VPD) at 0.16, 0.18, 0.15, and 0.43 kPa, latent heat flux (LE) initially increased, but later it tended to level off with an increase in VPD. The actual evapotranspiration (ETa) during both the cropping seasons was higher than the fallow period. This study can be used as a source of default values for many land surface energy fluxes which are required in various meteorological or air-quality models for rice paddies. A larger imbalance of energy was observed during the wet season as the energy is stored and perhaps advected in the fresh water.

Football helmet drop tests on different fields using an instrumented Hybrid III head.

PubMed

Viano, David C; Withnall, Chris; Wonnacott, Michael

2012-01-01

An instrumented Hybrid III head was placed in a Schutt ION 4D football helmet and dropped on different turfs to study field types and temperature on head responses. The head was dropped 0.91 and 1.83 m giving impacts of 4.2 and 6.0 m/s on nine different football fields (natural, Astroplay, Fieldturf, or Gameday turfs) at turf temperatures of -2.7 to 23.9 °C. Six repeat tests were conducted for each surface at 0.3 m (1') intervals. The Hybrid III was instrumented with triaxial accelerometers to determine head responses for the different playing surfaces. For the 0.91-m drops, peak head acceleration varied from 63.3 to 117.1 g and HIC(15) from 195 to 478 with the different playing surfaces. The lowest response was with Astroplay, followed by the engineered natural turf. Gameday and Fieldturf involved higher responses. The differences between surfaces decreased in the 1.83 m tests. The cold weather testing involved higher accelerations, HIC(15) and delta V for each surface. The helmet drop test used in this study provides a simple and convenient means of evaluating the compliance and energy absorption of football playing surfaces. The type and temperature of the playing surface influence head responses.

The (FHCl)- molecular anion - Structural aspects, global surface, and vibrational eigenspectrum

NASA Technical Reports Server (NTRS)

Klepeis, Neil E.; East, Allan L. L.; Csaszar, Attila G.; Allen, Wesley D.; Lee, Timothy J.; Schwenke, David W.

1993-01-01

State of the art ab initio electronic structure methods have been used to investigate the (FHCl)- molecular anion. It is proposed that the geometric structure and binding energies of the complex are r(e)(H-F) = 0.963 +/- 0.003 A, R(e)(H-Cl) = 1.925 +/- 0.015 A, and D0(HF + Cl(-)) = 21.8 +/- 0.4 kcal/mol. A Morokuma decomposition of the ion-molecular bonding give the following electrostatic, polarization, exchange repulsion, dispersion, and charge-transfer plus higher-order mixing components of the vibrationless complexation energy: -27.3, -5.2, +18.3, -4.5, and -5.0 kcal/mol, respectively. A couples cluster single and doubles global surface is constructed from 208 and 228 energy points for linear and bent configurations, respectively, these being fit to rms errors of only 3.9 and 9.3/cm, respectively, below 8000/cm. Converged J = 0 and J = 1 variational eigenstates of the (FHCl)- surface to near the HF + Cl(-) dissociation threshold are determined. The fundamental vibrational frequencies are found to be nu1 = 247/cm, nu2 = 876/cm, and nu3 = 2884/cm. The complete vibrational eigenspectrum is analyzed.

Persistence of a surface state arc in the topologically trivial phase of MoTe2

NASA Astrophysics Data System (ADS)

Crepaldi, A.; Autès, G.; Sterzi, A.; Manzoni, G.; Zacchigna, M.; Cilento, F.; Vobornik, I.; Fujii, J.; Bugnon, Ph.; Magrez, A.; Berger, H.; Parmigiani, F.; Yazyev, O. V.; Grioni, M.

2017-01-01

The prediction of Weyl fermions in the low-temperature noncentrosymmetric 1 T' phase of MoTe2 still awaits clear experimental confirmation. Here, we report angle-resolved photoemission (ARPES) data and ab initio calculations that reveal a surface state arc dispersing between the valence and the conduction band, as expected for a Weyl semimetal. However, we find that the arc survives in the high-temperature centrosymmetric 1 T'' phase. Therefore, a surface Fermi arc is not an unambiguous fingerprint of a topologically nontrivial phase. We have also investigated the surface state spin texture of the 1 T' phase by spin-resolved ARPES, and identified additional topologically trivial spin-split states within the projected band gap at higher binding energies.

Electrochemical characteristics of calcium-phosphatized AZ31 magnesium alloy in 0.9 % NaCl solution.

PubMed

Hadzima, Branislav; Mhaede, Mansour; Pastorek, Filip

2014-05-01

Magnesium alloys suffer from their high reactivity in common environments. Protective layers are widely created on the surface of magnesium alloys to improve their corrosion resistance. This article evaluates the influence of a calcium-phosphate layer on the electrochemical characteristics of AZ31 magnesium alloy in 0.9 % NaCl solution. The calcium phosphate (CaP) layer was electrochemically deposited in a solution containing 0.1 M Ca(NO3)2, 0.06 M NH4H2PO4 and 10 ml l(-1) of H2O2. The formed surface layer was composed mainly of brushite [(dicalcium phosphate dihidrate (DCPD)] as proved by energy-dispersive X-ray analysis. The surface morphology was observed by scanning electron microscopy. Immersion test was performed in order to observe degradation of the calcium phosphatized surfaces. The influence of the phosphate layer on the electrochemical characteristics of AZ31, in 0.9 % NaCl solution, was evaluated by potentiodynamic measurements and electrochemical impedance spectroscopy. The obtained results were analysed by the Tafel-extrapolation method and equivalent circuits method. The results showed that the polarization resistance of the DCPD-coated surface is about 25 times higher than that of non-coated surface. The CaP electro-deposition process increased the activation energy of corrosion process.

Adsorption, polymerization and decomposition of acetaldehyde on clean and carbon-covered Rh(111) surfaces

NASA Astrophysics Data System (ADS)

Kovács, Imre; Farkas, Arnold Péter; Szitás, Ádám; Kónya, Zoltán; Kiss, János

2017-10-01

The adsorption and dissociation of acetaldehyde were investigated on clean and carbon-covered Rh(111) single crystal surfaces by electron energy loss spectroscopy (EELS), temperature programmed desorption (TPD), high-resolution electron energy loss spectroscopy (HREELS) and work function (Δφ) measurements. Acetaldehyde is a starting material for the catalytic production of many important chemicals and investigation of its reactions motivated by environmental purposes too. The adsorption of acetaldehyde on clean Rh(111) surface produced various types of adsorption forms. η1-(O)-CH3CHOa and η2-(O,C)-CH3CHOa are developing and characterized by HREELS. η1-CH3CHOa partly desorbed at Tp = 150 K, another part of these species are incorporated in trimer and linear 2D polimer species. The desorption of trimers (at amu 132) were observed in TPD with a peak maximum at Tp = 225 K. Above this temperature acetaldehyde either desorbed or bonded as a stable surface intermediate (η2-CH3CHOa) on the rhodium surface. The molecules decomposed to adsorbed products, and only hydrogen and carbon monoxide were analyzed in TPD. Surface carbon decreased the uptake of adsorbed acetaldehyde, inhibited the formation of polymers, nevertheless, it induced the Csbnd O bond scission and CO formation with 40-50 K lower temperature after higher acetaldehyde exposure.

Physisorption of three amine terminated molecules (TMBDA, BDA, TFBDA) on the Au(111) Surface: The Role of van der Waals Interaction

NASA Astrophysics Data System (ADS)

Aminpour, Maral; Le, Duy; Rahman, Talat S.

2012-02-01

Recently, the electronic properties and alignment of tetramethyl-1,4-benzenediamine (TMBDA), 1,4-benzenediamine (BDA) and tetrafluro-1,4-benzenediamine (TFBDA) molecules were studied experimentally. Discrepancies were found for both the binding energy and the molecule tilt angle with respect to the surface, when results were compared with density functional theory calculations [1]. We have included the effect of vdW interactions both between the molecules and the Au(111) surface and find binding energies which are in very good agreement with experiments. We also find that at low coverages each of these molecules would adsorb almost parallel to the surface. N-Au bond lengths and charge redistribution on adsorption of the molecules are also analyzed. Our calculations are based on DFT using vdW-DF exchange correlation functionals. For BDA (since we are aware of experimental data), we show that for higher coverage, inclusion of intermolecular van der Waals interaction leads to tilting of the molecules with respect to the surface and formation of line structures. Our results demonstrate the central role played by intermolecular interaction in pattern formation on this surface.[4pt] [1] M. Dell'Angela et al, Nano Lett. 2010, 10, 2470; M. Kamenetska et al, J. Phys. Chem. C, 2011, 115, 12625

Possibilities of a metal surface radioactive decontamination using a pulsed CO2 laser

NASA Astrophysics Data System (ADS)

Milijanic, Scepan S.; Stjepanovic, Natasa N.; Trtica, Milan S.

2000-01-01

There is a growing interest in the laser radioactive decontamination of metal surfaces. It offers advantages over conventional methods: improved safety, reduction of secondary waste, reduced waste volume, acceptable cost. A main mechanism of cleaning in by lasers is ablation. In this work a pulsed TEA CO2 laser was used for surface cleaning, primarily in order to demonstrate that the ablation from metal surfaces with this laser is possible even with relatively low pulse energies, and secondary, that it could be competitive with other lasers because of much higher energy efficiencies. The laser pulse contains two parts, one strong and shot peak at the beginning, followed with a tail. The beam was focused onto a contaminated surface with a KBr lens. The surface was contaminated with 137Cs. Three different metals were used: stainless steel, copper and aluminum. The evaporated material was pumped out in air atmosphere and transferred to a filter. Presence of the activity on the filter was proved by a germanium detector-multichannel analyzer. Activity levels were measured by a GM counter. Calculated decontamination factors as well as collection factors have shown that ablation takes place with relatively high efficiency of decontamination. This investigation suggests that decontamination using the CO2 laser should be seriously considered.

Magnetic slippery extreme icephobic surfaces

PubMed Central

Irajizad, Peyman; Hasnain, Munib; Farokhnia, Nazanin; Sajadi, Seyed Mohammad; Ghasemi, Hadi

2016-01-01

Anti-icing surfaces have a critical footprint on daily lives of humans ranging from transportation systems and infrastructure to energy systems, but creation of these surfaces for low temperatures remains elusive. Non-wetting surfaces and liquid-infused surfaces have inspired routes for the development of icephobic surfaces. However, high freezing temperature, high ice adhesion strength, and high cost have restricted their practical applications. Here we report new magnetic slippery surfaces outperforming state-of-the-art icephobic surfaces with a ice formation temperature of −34 °C, 2–3 orders of magnitude higher delay time in ice formation, extremely low ice adhesion strength (≈2 Pa) and stability in shear flows up to Reynolds number of 105. In these surfaces, we exploit the magnetic volumetric force to exclude the role of solid–liquid interface in ice formation. We show that these inexpensive surfaces are universal and can be applied to all types of solids (no required micro/nano structuring) with no compromise to their unprecedented properties. PMID:27824053

Highly accurate potential energy surface, dipole moment surface, rovibrational energy levels, and infrared line list for {sup 32}S{sup 16}O{sub 2} up to 8000 cm{sup −1}

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

Huang, Xinchuan, E-mail: Xinchuan.Huang-1@nasa.gov, E-mail: Timothy.J.Lee@nasa.gov; Schwenke, David W., E-mail: David.W.Schwenke@nasa.gov; Lee, Timothy J., E-mail: Xinchuan.Huang-1@nasa.gov, E-mail: Timothy.J.Lee@nasa.gov

2014-03-21

A purely ab initio potential energy surface (PES) was refined with selected {sup 32}S{sup 16}O{sub 2} HITRAN data. Compared to HITRAN, the root-mean-squares error (σ{sub RMS}) for all J = 0–80 rovibrational energy levels computed on the refined PES (denoted Ames-1) is 0.013 cm{sup −1}. Combined with a CCSD(T)/aug-cc-pV(Q+d)Z dipole moment surface (DMS), an infrared (IR) line list (denoted Ames-296K) has been computed at 296 K and covers up to 8000 cm{sup −1}. Compared to the HITRAN and CDMS databases, the intensity agreement for most vibrational bands is better than 85%–90%. Our predictions for {sup 34}S{sup 16}O{sub 2} band origins,more » higher energy {sup 32}S{sup 16}O{sub 2} band origins and missing {sup 32}S{sup 16}O{sub 2} IR bands have been verified by most recent experiments and available HITRAN data. We conclude that the Ames-1 PES is able to predict {sup 32/34}S{sup 16}O{sub 2} band origins below 5500 cm{sup −1} with 0.01–0.03 cm{sup −1} uncertainties, and the Ames-296K line list provides continuous, reliable and accurate IR simulations. The K{sub a}-dependence of both line position and line intensity errors is discussed. The line list will greatly facilitate SO{sub 2} IR spectral experimental analysis, as well as elimination of SO{sub 2} lines in high-resolution astronomical observations.« less

Effect of otoconial proteins fetuin A, osteopontin, and otoconin 90 on the nucleation and growth of calcite

DOE PAGES

Hong, Mina; Moreland, K. Trent; Chen, Jiajun; ...

2014-10-30

Here, we investigated the roles of three proteins associated with the formation of otoconia including fetuin A, osteopontin (OPN), and otoconin 90 (OC90). In situ atomic force microscopy (AFM) studies of the effects of these proteins on the growth of atomic steps on calcite surfaces were performed to obtain insight into their effects on the growth kinetics. We also used scanning electron microscopy to examine the effects of these proteins on crystal morphology. All three proteins were found to be potent inhibitors of calcite growth, although fetuin A promoted growth at concentrations below about 40 nM and only became anmore » inhibitor at higher concentrations. We then used in situ optical microscopy to observe calcite nucleation on films of these proteins adsorbed onto mica surfaces. By measuring the calcite nucleation rate as a function of supersaturation, the value of the interfacial energy that controls the free energy barrier to heterogeneous nucleation was determined for each protein. OPN and OC90 films led to significantly reduced interfacial energies as compared to the value for homogeneous calcite nucleation in bulk solution. The value for fetuin A was equal to that for bulk solution within experimental error. Zeta potential measurements showed all of the proteins possessed negative surface charge and varied in magnitude according to sequence fetuin A > OC90 > OPN. In addition, the interfacial energies exhibited an inverse scaling with the zeta potential. In analogy to previous measurements on polysaccharide films, this scaling indicates the differences between the proteins arise from the effect of protein surface charge on the solution–substrate interfacial energy.« less

Modeling the Effect of Summertime Heating on Urban Runoff Temperature

NASA Astrophysics Data System (ADS)

Thompson, A. M.; Gemechu, A. L.; Norman, J. M.; Roa-Espinosa, A.

2007-12-01

Urban impervious surfaces absorb and store thermal energy, particularly during warm summer months. During a rainfall/runoff event, thermal energy is transferred from the impervious surface to the runoff, causing it to become warmer. As this higher temperature runoff enters receiving waters, it can be harmful to coldwater habitat. A simple model has been developed for the net energy flux at the impervious surfaces of urban areas to account for the heat transferred to runoff. Runoff temperature is determined as a function of the physical characteristics of the impervious areas, the weather, and the heat transfer between the moving film of runoff and the heated impervious surfaces that commonly exist in urban areas. Runoff from pervious surfaces was predicted using the Green- Ampt Mein-Larson infiltration excess method. Theoretical results were compared to experimental results obtained from a plot-scale field study conducted at the University of Wisconsin's West Madison Agricultural Research Station. Surface temperatures and runoff temperatures from asphalt and sod plots were measured throughout 15 rainfall simulations under various climatic conditions during the summers of 2004 and 2005. Average asphalt runoff temperatures ranged from 23.2°C to 37.1°C. Predicted asphalt runoff temperatures were in close agreement with measured values for most of the simulations (average RMSE = 4.0°C). Average pervious runoff temperatures ranged from 19.7° to 29.9°C and were closely approximated by the rainfall temperature (RMSE = 2.8°C). Predicted combined asphalt and sod runoff temperatures using a flow-weighted average were in close agreement with observed values (average RMSE = 3.5°C).

The study of changes in structural properties of Cu films under ionizing radiation

NASA Astrophysics Data System (ADS)

Kaliekperov, M.; Kozlovskiy, A.; Shlimas, D.; Kenzhina, I.; Ivanov, I.; Kozin, S.; Aleksandrenko, V.; Kurakhmedov, A.; Sambaev, E.; Seitbaev, A.; Zdorovets, M.; Kadyrzhanov, K.

2018-05-01

In this paper, we present the results of studies of the irradiation effect with low-energy He+2 ions with an energy of 30 keV (15 keV per charge) on the structural properties of Cu films. Using SEM, EDS, and x-ray diffraction analysis, the surface morphology and structural properties of samples before and after irradiation were studied. As a result of irradiation of initial samples with He+2 ions with a dose of 1·1016 ion cm‑2, a change in the Cu surface morphology of films is observed, and the formation of nanoscale inclusions of hexagonal shape is observed. An increase in the irradiation dose to 1·1017 ion cm‑2 and higher leads to the formation of cracks and amorphous oxide inclusions on the sample surface. It is established that an increase in the irradiation dose leads to a decrease in the degree of crystallinity and a change in the basic crystallographic characteristics. The effect of irradiation on the strength characteristics was estimated.

Shifting Surface Currents in the Northern North Atlantic Ocean

NASA Technical Reports Server (NTRS)

Hakkinen, Sirpa; Rhines, Peter B.

2007-01-01

Analysis of surface drifter tracks in the North Atlantic Ocean from the time period 1990 to 2006 provides the first evidence that the Gulf Stream waters can have direct pathways to the Nordic Seas. Prior to 2000, the drifters entering the channels leading to the Nordic Seas originated in the western and central subpolar region. Since 2001 several paths from the western subtropics have been present in the drifter tracks leading to the Rockall Trough through which the most saline North Atlantic Waters pass to the Nordic Seas. Eddy kinetic energy from altimetry shows also the increased energy along the same paths as the drifters, These near surface changes have taken effect while the altimetry shows a continual weakening of the subpolar gyre. These findings highlight the changes in the vertical structure of the northern North Atlantic Ocean, its dynamics and exchanges with the higher latitudes, and show how pathways of the thermohaline circulation can open up and maintain or increase its intensity even as the basin-wide circulation spins down.

Effects of microstructural variation on Charpy impact properties in heavy-section Mn-Mo-Ni low alloy steel for reactor pressure vessel

NASA Astrophysics Data System (ADS)

Hong, Seokmin; Song, Jaemin; Kim, Min-Chul; Choi, Kwon-Jae; Lee, Bong-Sang

2016-03-01

The effects of microstructural changes in heavy-section Mn-Mo-Ni low alloy steel on Charpy impact properties were investigated using a 210 mm thick reactor pressure vessel. Specimens were sampled from 5 different positions at intervals of 1/4 thickness from the inner surface to the outer surface. A detailed microstructural analysis of impact-fractured specimens showed that coarse carbides along the lath boundaries acted as fracture initiation sites, and cleavage cracks deviated at prior-austenite grain boundaries and bainite lath boundaries. Upper shelf energy was higher and energy transition temperature was lower at the surface positon, where fine bainitic microstructure with homogeneously distributed fine carbides were present. Toward the center, coarse upper bainite and precipitation of coarse inter-lath carbides were observed, which deteriorated impact properties. At the 1/4T position, the Charpy impact properties were worse than those at other positions owing to the combination of elongated-coarse inter-lath carbides and large effective grain size.

Ordering and interactions between Cl adatoms on Cu(111) and their influence on the local electronic properties as measured by STM and STS

NASA Astrophysics Data System (ADS)

Torsney, Samuel; Naydenov, Borislav; Boland, John J.

2017-12-01

We present a scanning tunneling microscopy/spectroscopy study of compressed Cl adlayers on Cu(111) under ultrahigh-vacuum conditions. We describe a rational scheme to assign Cl adatoms to different surface sites. The dominant electronic state visible in scanning tunneling spectroscopy (STS) corresponds to an antibonding interaction between the Cl adlayer and the copper surface. This state was observed to be 200 meV higher in energy at hcp sites compared to fcc sites, and it is attributed to the greater charge transfer to Cl adatoms at hcp sites. Although there was no STS signature associated with bridging sites, the presence of bridging Cl adatoms along the periphery of fcc domains caused a shift in the energy of the interface state in the latter. These results shed important light on the ordering and interaction between Cl adatoms on Cu(111) and their influence of the local electronic structure of the surface.

A new fractional snow-covered area parameterization for the Community Land Model and its effect on the surface energy balance

NASA Astrophysics Data System (ADS)

Swenson, S. C.; Lawrence, D. M.

2011-11-01

One function of the Community Land Model (CLM4) is the determination of surface albedo in the Community Earth System Model (CESM1). Because the typical spatial scales of CESM1 simulations are large compared to the scales of variability of surface properties such as snow cover and vegetation, unresolved surface heterogeneity is parameterized. Fractional snow-covered area, or snow-covered fraction (SCF), within a CLM4 grid cell is parameterized as a function of grid cell mean snow depth and snow density. This parameterization is based on an analysis of monthly averaged SCF and snow depth that showed a seasonal shift in the snow depth-SCF relationship. In this paper, we show that this shift is an artifact of the monthly sampling and that the current parameterization does not reflect the relationship observed between snow depth and SCF at the daily time scale. We demonstrate that the snow depth analysis used in the original study exhibits a bias toward early melt when compared to satellite-observed SCF. This bias results in a tendency to overestimate SCF as a function of snow depth. Using a more consistent, higher spatial and temporal resolution snow depth analysis reveals a clear hysteresis between snow accumulation and melt seasons. Here, a new SCF parameterization based on snow water equivalent is developed to capture the observed seasonal snow depth-SCF evolution. The effects of the new SCF parameterization on the surface energy budget are described. In CLM4, surface energy fluxes are calculated assuming a uniform snow cover. To more realistically simulate environments having patchy snow cover, we modify the model by computing the surface fluxes separately for snow-free and snow-covered fractions of a grid cell. In this configuration, the form of the parameterized snow depth-SCF relationship is shown to greatly affect the surface energy budget. The direct exposure of the snow-free surfaces to the atmosphere leads to greater heat loss from the ground during autumn and greater heat gain during spring. The net effect is to reduce annual mean soil temperatures by up to 3°C in snow-affected regions.

A new fractional snow-covered area parameterization for the Community Land Model and its effect on the surface energy balance

NASA Astrophysics Data System (ADS)

Swenson, S. C.; Lawrence, D. M.

2012-11-01

One function of the Community Land Model (CLM4) is the determination of surface albedo in the Community Earth System Model (CESM1). Because the typical spatial scales of CESM1 simulations are large compared to the scales of variability of surface properties such as snow cover and vegetation, unresolved surface heterogeneity is parameterized. Fractional snow-covered area, or snow-covered fraction (SCF), within a CLM4 grid cell is parameterized as a function of grid cell mean snow depth and snow density. This parameterization is based on an analysis of monthly averaged SCF and snow depth that showed a seasonal shift in the snow depth-SCF relationship. In this paper, we show that this shift is an artifact of the monthly sampling and that the current parameterization does not reflect the relationship observed between snow depth and SCF at the daily time scale. We demonstrate that the snow depth analysis used in the original study exhibits a bias toward early melt when compared to satellite-observed SCF. This bias results in a tendency to overestimate SCF as a function of snow depth. Using a more consistent, higher spatial and temporal resolution snow depth analysis reveals a clear hysteresis between snow accumulation and melt seasons. Here, a new SCF parameterization based on snow water equivalent is developed to capture the observed seasonal snow depth-SCF evolution. The effects of the new SCF parameterization on the surface energy budget are described. In CLM4, surface energy fluxes are calculated assuming a uniform snow cover. To more realistically simulate environments having patchy snow cover, we modify the model by computing the surface fluxes separately for snow-free and snow-covered fractions of a grid cell. In this configuration, the form of the parameterized snow depth-SCF relationship is shown to greatly affect the surface energy budget. The direct exposure of the snow-free surfaces to the atmosphere leads to greater heat loss from the ground during autumn and greater heat gain during spring. The net effect is to reduce annual mean soil temperatures by up to 3°C in snow-affected regions.

The influence of low-energy helium plasma on bubble formation in micro-engineered tungsten

NASA Astrophysics Data System (ADS)

Gao, Edward; Nadvornick, Warren; Doerner, Russ; Ghoniem, Nasr M.

2018-04-01

Four different types of micro-engineered tungsten surfaces were exposed to low energy helium plasma, with a planar surface as control. These samples include two surfaces covered with uniform W-coated rhenium micro-pillars; one with cylindrical pillars 1 μm in diameter and 25 μm in height, and one with dendritic conical pillars 4-10 μm in diameter and 20 μm in height. Additionally, two samples with reticulated open-cell foam geometry, one at 45 pores per inch (PPI), and the other at 80 PPI were fabricated with Chemical Vapor Deposition (CVD). The samples were exposed to helium plasma at 30-100 eV ion energy, 823-1123 K temperature, and 5 × 1025 - 2 × 1026 m-2 ion fluence. It is shown that the formation of nanometer-scale tendrils (fuzz) on micro-engineered W surfaces is greatly reduced as compared to planar surfaces. This is attributed to more significant ion backscattering and the increased effective surface area that intercept incident ions in micro-engineered W. A 20% decrease in the average ion incident angle on pillar type surfaces leads to ∼30% decrease in bubble size, down to 30 nm in diameter. W fuzz was found to be absent from pillar sides due to high ion backscattering rates from pillar sides. In foam samples, 28% higher PPI is observed to have 24.7%-36.7% taller fuzz, and 17.0%-25.0% larger subsurface bubbles. These are found to be an order of magnitude smaller than those found in planar surfaces of similar environment. The helium bubble density was found to increase with ion energy in pillars, roughly from 8.2% to 48.4%, and to increase with increasing PPI, from 36.4% to 116.2%, and with bubble concentrations up to 9.1 × 1021 m-3. Geometric shadowing effects in or near surface ligaments are observed in all foam samples, with near absence of helium bubbles or fuzz in deeper layers of the foam.

Optimal translational swimming of a sphere at low Reynolds number.

PubMed

Felderhof, B U; Jones, R B

2014-08-01

Swimming velocity and rate of dissipation of a sphere with surface distortions are discussed on the basis of the Stokes equations of low-Reynolds-number hydrodynamics. At first the surface distortions are assumed to cause an irrotational axisymmetric flow pattern. The efficiency of swimming is optimized within this class of flows. Subsequently, more general axisymmetric polar flows with vorticity are considered. This leads to a considerably higher maximum efficiency. An additional measure of swimming performance is proposed based on the energy consumption for given amplitude of stroke.

The energy balance on the surface of a tropical glacier tongue. Investigations on glacier Artesonraju, Cordillera Blanca, Perú.

NASA Astrophysics Data System (ADS)

Juen, I.; Mölg, T.; Wagnon, P.; Cullen, N. J.; Kaser, G.

2006-12-01

The Cordillera Blanca in Perú is situated in the Outer Tropics spanning from 8 to 10 ° South. Solar incidence and air temperature show only minor seasonal variations whereas precipitation occurs mainly from October to April. An energy balance station was installed on the tongue of glacier Artesonraju (4850 m a.s.l.) in March 2004. In this study each component of the energy balance on the glacier surface is analysed separately over a full year, covering one dry and one wet season. During the dry season glacier melt at the glacier tongue is app. 0.5 m we per month. In the wet season glacier melt is twice as much with 1 m we per month. This is due to higher energy fluxes and decreased sublimation during the wet season. With an energy balance model that has already been proved under tropical climate conditions (Mölg and Hardy, 2004) each energy flux is changed individually to evaluate the change in the amount of glacier melt. First results indicate that a change in humidity related variables affects glacier melt very differently in the dry and wet season, whereas a change in air temperature changes glacier melt more constantly throughout the year.

Comparison of the Photodesorption Activities of cis-Butene, trans-Butene and Isobutene on the Rutile TiO 2(110) Surface

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

Henderson, Michael A.

2013-10-17

The chemical and photochemical properties of three butene molecules (cis-butene, trans-butene and isobutene) were explored on the clean rutile TiO 2(110) surface using temperature programmed desorption (TPD) and photon simulated desorption (PSD). At the low coverage limit, trans-butene was the most strongly bound butene on the TiO 2(110) surface, desorbing at ~ 210 K, however increased intermolecular repulsions between trans-butene molecules at higher coverage diminished its binding. Both cis-butene and isobutene saturated the first layer on TiO 2(110) at a coverage of ~0.50 ML in a single TPD feature at 184 and 192 K, respectively. In contrast, the maximum coveragemore » that trans-butene could achieve in its 210 K peak was ~1/3 ML, with higher coverages resulting a low temperature desorption at ~137 K. Coverages of these molecules above 0.50 ML resulted in population of second layer and multilayer states. The instability of trans-butene at a coverage of 0.5 ML on the surface was linked to the inversion center in its symmetry. In the absence of coadsorbed oxygen, the primary photochemical pathway of each butene molecule on TiO 2(110) was photodesorption. The photoactivities of these molecules on TiO 2(110) at an initial coverage of 0.50 ML followed the trend: isobutene > cis-butene > trans-butene. In contrast, the photoactivities of low coverages of cis-butene and trans-butene exceeded those measured at 0.50 ML. These data suggest that intermolecular interactions (repulsions) play a significant role in diminishing the photoactivities of weakly bound molecules on TiO 2 photocatalysts. Work reported here was supported by the U.S. Department of Energy, Office of Basic Energy Science, Division of Chemical Sciences, Geosciences, and Biosciences, and performed in the Williams R. Wiley Environmental Molecular Science Laboratory (EMSL), a Department of Energy user facility funded by the Office of Biological and Environmental Research. Pacific Northwest National Laboratory is a multiprogram national laboratory operated for the U.S. Department of Energy by the Battelle Memorial Institute under contract DEAC05-76RL01830.« less

Boltzmann distribution in a nonequilibrium steady state: measuring local potential by granular Brownian particles.

PubMed

To, Kiwing

2014-06-01

We investigate experimentally the steady state motion of a millimeter-sized granular polyhedral object on vertically vibrating platforms of flat, conical, and parabolic surfaces. We find that the position distribution of the granular object is related to the shape of the platform, just like that of a Brownian particle trapped in a potential at equilibrium, even though the granular object is intrinsically not at equilibrium due to inelastic collisions with the platform. From the collision dynamics, we derive the Langevin equation which describes the motion of the object under an effective potential that equals the gravitational potential along the platform surface. The potential energy is found to agree with the equilibrium equipartition theorem while the kinetic energy does not. Furthermore, the granular temperature is found to be higher than the effective temperature associated with the average potential energy, suggesting the presence of heat transfer from the kinetic part to the potential part of the granular object.

Boltzmann distribution in a nonequilibrium steady state: Measuring local potential by granular Brownian particles

NASA Astrophysics Data System (ADS)

To, Kiwing

2014-06-01

We investigate experimentally the steady state motion of a millimeter-sized granular polyhedral object on vertically vibrating platforms of flat, conical, and parabolic surfaces. We find that the position distribution of the granular object is related to the shape of the platform, just like that of a Brownian particle trapped in a potential at equilibrium, even though the granular object is intrinsically not at equilibrium due to inelastic collisions with the platform. From the collision dynamics, we derive the Langevin equation which describes the motion of the object under an effective potential that equals the gravitational potential along the platform surface. The potential energy is found to agree with the equilibrium equipartition theorem while the kinetic energy does not. Furthermore, the granular temperature is found to be higher than the effective temperature associated with the average potential energy, suggesting the presence of heat transfer from the kinetic part to the potential part of the granular object.

Membrane fouling in a submerged membrane bioreactor: effect of pH and its implications.

PubMed

Zhang, Ye; Zhang, Meijia; Wang, Fangyuan; Hong, Huachang; Wang, Aijun; Wang, Juan; Weng, Xuexiang; Lin, Hongjun

2014-01-01

The effect of pH on membrane fouling in a submerged membrane bioreactor (MBR) was investigated in this study. It was found that, pH increase slightly increased the resistance of virgin membrane and fouled membrane. Pore clogging resistance was quite low, which was not apparently affected by the pH variation. Lower pH resulted in higher adherence of sludge flocs on membrane surface. Thermodynamic analysis showed that a repulsive energy barrier existed in the process of the foulants approaching to membrane surface. This energy barrier would decrease with pH decreased, suggesting the existence of a critical pH below which the repulsive energy barrier would disappear, which would facilitate attachment of the foulants. The resistance of the formed cake layer would significantly increase with the feed pH. This result could be explained by the osmotic pressure mechanism. The obtained findings also provided important implications for membrane fouling mitigation in MBRs. Copyright © 2013 Elsevier Ltd. All rights reserved.

Comptonization of thermal photons by relativistic electron beams

NASA Technical Reports Server (NTRS)

Daugherty, Joseph K.; Harding, Alice K.

1989-01-01

This paper presents a numerical calculation of gamma-ray emission produced by Compton scattering of relativistic electron beams on background thermal radiation, which includes spatial dependence of electron energy losses and cyclotron resonance scattering in a strong magnetic field. In the first version, the scattering is described by the fully relativistic Klein-Nishina cross section, but the magnetic field is neglected. In the second version, the scattering is described by the magnetic resonant cross section in the Thomson limit. It is found that when the magnetic field is not included, electron energy losses are important only at higher neutron star surface temperatures (T about 3,000,000 K). In the presence of a strong magnetic field, (10 to the 12th G), resonant scattering greatly increases electron energy losses, making scattering very efficient even at lower surface temperatures. Resulting photon and electron spectra for both cases ae discussed in relation to models for pulsar X-ray and gamma-ray emission.

Histologic comparison of the CO2 laser and Nd:YAG with and without water/air surface cooling on tooth root structure

NASA Astrophysics Data System (ADS)

Cobb, Charles M.; Spencer, Paulette; McCollum, Mark H.

1995-05-01

Specimens consisted of 18 extracted single rooted teeth unaffected by periodontal disease. After debriding roots, specimens were randomly divided into 4 treatment groups and subjected to a single pass, at varying energy densities, of a CO2, Nd:YAG, and Nd:YAG with air/water surface cooling (Nd:YAG-C). The rate of exposure was controlled at 4 mm/sec. Approximate energy densities were: CO2, 138, 206, 275, and 344 J/cm2; Nd:YAG, 114, 171, 229, and 286 J/cm2; Nd:YAG-C, 286, 343, 514, and 571 J/cm2. The CO2 laser was used both in continuous and pulsed beam modes (20 Hz, 0.01 sec pulse length and 0.8 mm dia spot size) whereas the Nd:YAG and Nd:YAG-C were preset at 50 Hz, 0.08 sec pulse length and 0.6 mm dia spot size. Specimen examination by SEM revealed, for all lasers, a direct correlation between increasing energy densities and depth of tissue ablation and width of tissue damage. However, to achieve the same relative dept of tissue ablation, the Nd:YAG-C required higher energy densities than either the CO2 or Nd:YAG lasers. The Nd:YAG-C generated a cavitation with sharply defined margins. Furthermore, regardless of energy density, and in contrast with other laser types, areas treated with the Nd:YAG-C did not exhibit collateral zones of heat damaged surface tissue.

Comparison of four different energy balance models for estimating evapotranspiration in the Midwestern United States

USGS Publications Warehouse

Singh, Ramesh K.; Senay, Gabriel B.

2016-01-01

The development of different energy balance models has allowed users to choose a model based on its suitability in a region. We compared four commonly used models—Mapping EvapoTranspiration at high Resolution with Internalized Calibration (METRIC) model, Surface Energy Balance Algorithm for Land (SEBAL) model, Surface Energy Balance System (SEBS) model, and the Operational Simplified Surface Energy Balance (SSEBop) model—using Landsat images to estimate evapotranspiration (ET) in the Midwestern United States. Our models validation using three AmeriFlux cropland sites at Mead, Nebraska, showed that all four models captured the spatial and temporal variation of ET reasonably well with an R2 of more than 0.81. Both the METRIC and SSEBop models showed a low root mean square error (<0.93 mm·day−1) and a high Nash–Sutcliffe coefficient of efficiency (>0.80), whereas the SEBAL and SEBS models resulted in relatively higher bias for estimating daily ET. The empirical equation of daily average net radiation used in the SEBAL and SEBS models for upscaling instantaneous ET to daily ET resulted in underestimation of daily ET, particularly when the daily average net radiation was more than 100 W·m−2. Estimated daily ET for both cropland and grassland had some degree of linearity with METRIC, SEBAL, and SEBS, but linearity was stronger for evaporative fraction. Thus, these ET models have strengths and limitations for applications in water resource management.

Energy partitioning and surface resistance of a poplar plantation in northern China

Treesearch

M. Kang; Z. Zhang; A. Noormets; X. Fang; T. Zha; J. Zhou; G. Sun; S. G. McNulty; J. Chen

2015-01-01

Poplar (Populus sp.) plantations have been, on the one hand, broadly used in northern China for urban greening, combating desertification, as well as for paper and wood production. On the other hand, such plantations have been questioned occasionally for their possible negative impacts on water availability due to the higher water-use nature of...

Numerical Sensitivity of Trajectories Across Conformational Energy Hypersurfaces from Geometry Optimized Molecular Orbital Calculations: AM1, MNDO, and MINDO/3

DTIC Science & Technology

1988-01-01

relationship studies, it became corn- surfaces are being traversed, the molecule monly believed that compounds with higher h can go along different paths on...1975). AMPAC, and consanguineous programs 15. W. Thiel, Quantum Chem. Prog. Exchange Cata- should be done with the tightest available log, 11, 353

Lunar surface cosmic ray experiment S-152, Apollo 16

NASA Technical Reports Server (NTRS)

Fleischer, R. L.; Hart, H. R., Jr.; Carter, M.; Comostock, G. M.; Renshaw, A.; Woods, R. T.

1973-01-01

This investigation was directed at determining the energy spectra and abundances of low energy heavy cosmic rays (0.03 E or = 150 MeV/nucleon). The cosmic rays were detected using plastic and glass particle track detectors. Particles emitted during the 17 April 1972 solar flare dominated the spectra for energies below about 70 MeV/nucleon. Two conclusions emerge from the low energy data: (1) The differential energy spectra for solar particles vary rapidly for energies as low as 0.05 MeV/nucleon for iron-group nuclei. (2) The abundance ratio of heavy elements changes with energy at low energies; heavy elements are enhanced relative to higher elements increasingly as the energy decreases. Galactic particle fluxes recorded within the spacecraft are in agreement with those predicted taking into account solar modulation and spacecraft shielding. The composition of the nuclei at energies above 70 MeV/nucleon imply that these particles originate outside the solar system and hence are galactic cosmic rays.

Molecular dynamics simulations of the amino acid-ZnO (10-10) interface: a comparison between density functional theory and density functional tight binding results.

PubMed

grosse Holthaus, Svea; Köppen, Susan; Frauenheim, Thomas; Ciacchi, Lucio Colombi

2014-06-21

We investigate the adsorption behavior of four different amino acids (glutamine, glutamate, serine, cysteine) on the zinc oxide (101̄0) surface, comparing the geometry and energy associated with a number of different adsorption configurations. In doing this, we highlight the benefits and limits of using density-functional tight-binding (DFTB) with respect to standard density functional theory (DFT). The DFTB method is found to reliably reproduce the DFT adsorption geometries. Analysis of the adsorption configurations emphasizes the fundamental role of the first hydration layer in mediating the interactions between the amino acids and the surface. Direct surface-molecule bonds are found to form predominantly via the carboxylate groups of the studied amino acids. No surface-mediated chemical reactions are observed, with the notable exception of a proton transfer from the thiol group of cysteine to a hydroxyl group of the surface hydration layer. The adsorption energies are found to be dominated both by the formation of direct or indirect surface-molecule hydrogen bonds, but also by the rearrangement of the hydrogen-bond network in surface proximity in a non-intuitive way. Energetic comparisons between DFTB and DFT are made difficult on one side by the long time necessary to achieve convergence of potential energy values in MD simulations and on the other side by the necessity of including higher-order corrections to DFTB to obtain a good description of the hydrogen bond energetics. Overall, our results suggest that DFTB is a good reference method to set the correct chemical states and the initial geometries of hybrid biomolecule/ZnO systems to be simulated with non-reactive force fields.

Molecular dynamics simulations of the amino acid-ZnO (10-10) interface: A comparison between density functional theory and density functional tight binding results

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

Holthaus, Svea große; Köppen, Susan, E-mail: koeppen@hmi.uni-bremen.de; Frauenheim, Thomas

2014-06-21

We investigate the adsorption behavior of four different amino acids (glutamine, glutamate, serine, cysteine) on the zinc oxide (101{sup ¯}0) surface, comparing the geometry and energy associated with a number of different adsorption configurations. In doing this, we highlight the benefits and limits of using density-functional tight-binding (DFTB) with respect to standard density functional theory (DFT). The DFTB method is found to reliably reproduce the DFT adsorption geometries. Analysis of the adsorption configurations emphasizes the fundamental role of the first hydration layer in mediating the interactions between the amino acids and the surface. Direct surface-molecule bonds are found to formmore » predominantly via the carboxylate groups of the studied amino acids. No surface-mediated chemical reactions are observed, with the notable exception of a proton transfer from the thiol group of cysteine to a hydroxyl group of the surface hydration layer. The adsorption energies are found to be dominated both by the formation of direct or indirect surface-molecule hydrogen bonds, but also by the rearrangement of the hydrogen-bond network in surface proximity in a non-intuitive way. Energetic comparisons between DFTB and DFT are made difficult on one side by the long time necessary to achieve convergence of potential energy values in MD simulations and on the other side by the necessity of including higher-order corrections to DFTB to obtain a good description of the hydrogen bond energetics. Overall, our results suggest that DFTB is a good reference method to set the correct chemical states and the initial geometries of hybrid biomolecule/ZnO systems to be simulated with non-reactive force fields.« less

Surface modification of silk fibroin fabric using layer-by-layer polyelectrolyte deposition and heparin immobilization for small-diameter vascular prostheses.

PubMed

Elahi, M Fazley; Guan, Guoping; Wang, Lu; Zhao, Xinzhe; Wang, Fujun; King, Martin W

2015-03-03

There is an urgent need to develop a biologically active implantable small-diameter vascular prosthesis with long-term patency. Silk-fibroin-based small-diameter vascular prosthesis is a promising candidate having higher patency rate; however, the surface modification is indeed required to improve its further hemocompatibility. In this study, silk fibroin fabric was modified by a two-stage process. First, the surface of silk fibroin fabric was coated using a layer-by-layer polyelectrolyte deposition technique by stepwise dipping the silk fibroin fabric into a solution of cationic poly(allylamine hydrochloride) (PAH) and anionic poly(acrylic acid) (PAA) solution. The dipping procedure was repeated to obtain the PAH/PAA multilayers deposited on the silk fibroin fabrics. Second, the polyelectrolyte-deposited silk fibroin fabrics were treated in EDC/NHS-activated low-molecular-weight heparin (LMWH) solution at 4 °C for 24 h, resulting in immobilization of LMWH on the silk fibroin fabrics surface. Scanning electron microscopy, atomic force microscopy, and energy-dispersive X-ray data revealed the accomplishment of LMWH immobilization on the polyelectrolyte-deposited silk fibroin fabric surface. The higher the number of PAH/PAA coating layers on the silk fibroin fabric, the more surface hydrophilicity could be obtained, resulting in a higher fetal bovine serum protein and platelets adhesion resistance properties when tested in vitro. In addition, compared with untreated sample, the surface-modified silk fibroin fabrics showed negligible loss of bursting strength and thus reveal the acceptability of polyelectrolytes deposition and heparin immobilization approach for silk-fibroin-based small-diameter vascular prostheses modification.