A unified large/small-scale dynamo in helical turbulence

NASA Astrophysics Data System (ADS)

Bhat, Pallavi; Subramanian, Kandaswamy; Brandenburg, Axel

2016-09-01

We use high resolution direct numerical simulations (DNS) to show that helical turbulence can generate significant large-scale fields even in the presence of strong small-scale dynamo action. During the kinematic stage, the unified large/small-scale dynamo grows fields with a shape-invariant eigenfunction, with most power peaked at small scales or large k, as in Subramanian & Brandenburg. Nevertheless, the large-scale field can be clearly detected as an excess power at small k in the negatively polarized component of the energy spectrum for a forcing with positively polarized waves. Its strength overline{B}, relative to the total rms field Brms, decreases with increasing magnetic Reynolds number, ReM. However, as the Lorentz force becomes important, the field generated by the unified dynamo orders itself by saturating on successively larger scales. The magnetic integral scale for the positively polarized waves, characterizing the small-scale field, increases significantly from the kinematic stage to saturation. This implies that the small-scale field becomes as coherent as possible for a given forcing scale, which averts the ReM-dependent quenching of overline{B}/B_rms. These results are obtained for 10243 DNS with magnetic Prandtl numbers of PrM = 0.1 and 10. For PrM = 0.1, overline{B}/B_rms grows from about 0.04 to about 0.4 at saturation, aided in the final stages by helicity dissipation. For PrM = 10, overline{B}/B_rms grows from much less than 0.01 to values of the order the 0.2. Our results confirm that there is a unified large/small-scale dynamo in helical turbulence.

Unified Parkinson's Disease Rating Scale-Motor Exam: inter-rater reliability of advanced practice nurse and neurologist assessments.

PubMed

Palmer, Janice L; Coats, Mary A; Roe, Catherine M; Hanko, Shelly M; Xiong, Chengjie; Morris, John C

2010-06-01

This paper is a report of a study to establish the inter-rater reliability of advanced practice nurse and neurologist neurological assessments which included ratings with the Unified Parkinson's Disease Rating Scale-Motor Exam. Around the world, advanced practice nurses are performing tasks once completed only by physicians. To promote consumer and provider confidence, it is important to establish that nurse and physician ratings using assessment tools are similar. In addition in research settings, when different raters are used, establishment of inter-rater reliability for study assessments is needed. Advanced practice nurses and neurologists independently recorded findings on neurological examinations of 46 participants in a study conducted between August 2007 and January 2008. An intraclass correlation coefficient was calculated to estimate overall agreement between the nurse and neurologist ratings. Agreement for individual items measured on a dichotomous scale was assessed by calculating Cohen's kappa. There was substantial agreement between advanced practice nurses and neurologists on the mean Unified Parkinson's Disease Rating Scale-Motor Exam ratings (intraclass correlation coefficient = 0.65) and the U.S. National Alzheimer's Coordinating Center Uniform Data Set neurological examination ratings of unremarkable findings (kappa = 0.74) and of gait disorder (kappa = 0.73). Moderate agreement (kappa = 0.53) was reached for the rating of whether all Unified Parkinson's Disease Rating Scale-Motor Exam items were normal. These findings are consistent with studies of the inter-rater agreement of the Unified Parkinson's Disease Rating Scale-Motor Exam and support the conduct of neurological assessments by advanced practice nurses.

When Unified Teacher Pay Scales Meet Differential Alternative Returns

ERIC Educational Resources Information Center

Walsh, Patrick

2014-01-01

This paper quantifies the extent to which unified teacher pay scales and differential alternatives produce opportunity costs that are asymmetric in math and verbal skills. Data from the Baccalaureate and Beyond 1997 and 2003 follow-ups are used to estimate a fully parametric, selection-corrected wage equation for nonteachers, which is then used to…

Electrophobic interaction induced impurity clustering in metals

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

Zhou, Hong-Bo; Wang, Jin-Long; Jiang, W.

2016-10-01

We introduce the concept of electrophobic interaction, analogous to hydrophobic interaction, for describing the behavior of impurity atoms in a metal, a 'solvent of electrons'. We demonstrate that there exists a form of electrophobic interaction between impurities with closed electron shell structure, which governs their dissolution behavior in a metal. Using He, Be and Ar as examples, we predict by first-principles calculations that the electrophobic interaction drives He, Be or Ar to form a close-packed cluster with a clustering energy that follows a universal power-law scaling with the number of atoms (N) dissolved in a free electron gas, as wellmore » as W or Al lattice, as Ec is proportional to (N2/3-N). This new concept unifies the explanation for a series of experimental observations of close-packed inert-gas bubble formation in metals, and significantly advances our fundamental understanding and capacity to predict the solute behavior of impurities in metals, a useful contribution to be considered in future material design of metals for nuclear, metallurgical, and energy applications.« less

Waterproof and translucent wings at the same time: problems and solutions in butterflies.

PubMed

Goodwyn, Pablo Perez; Maezono, Yasunori; Hosoda, Naoe; Fujisaki, Kenji

2009-07-01

Although the colour of butterflies attracts the most attention, the waterproofing properties of their wings are also extremely interesting. Most butterfly wings are considered "super-hydrophobic" because the contact angle (CA) with a water drop exceeds 150 degrees. Usually, butterfly wings are covered with strongly overlapping scales; however, in the case of transparent or translucent wings, scale cover is reduced; thus, the hydrophobicity could be affected. Here, we present a comparative analysis of wing hydrophobicity and its dependence on morphology for two species with translucent wings Parantica sita (Nymphalidae) and Parnassius glacialis (Papilionidae). These species have very different life histories: P. sita lives for up to 6 months as an adult and migrates over long distance, whereas P. glacialis lives for less than 1 month and does not migrate. We measured the water CA and analysed wing morphology with scanning electron microscopy and atomic force microscopy. P. sita has super-hydrophobic wing surfaces, with CA > 160 degrees, whereas P. glacialis did not (CA = 100-135 degrees). Specialised scales were found on the translucent portions of P. sita wings. These scales were ovoid and much thinner than common scales, erect at about 30 degrees, and leaving up to 80% of the wing surface uncovered. The underlying bare wing surface had a remarkable pattern of ridges and knobs. P. glacialis also had over 80% of the wing surface uncovered, but the scales were either setae-like or spade-like. The bare surface of the wing had an irregular wavy smooth pattern. We suggest a mode of action that allows this super-hydrophobic effect with an incompletely covered wing surface. The scales bend, but do not collapse, under the pressure of a water droplet, and the elastic recovery of the structure at the borders of the droplet allows a high apparent CA. Thus, P. sita can be translucent without losing its waterproof properties. This characteristic is likely necessary for the long life and migration of this species. This is the first study of some of the effects on the hydrophobicity of translucency through scales' cover reduction in butterfly wings and on the morphology associated with improved waterproofing.

Unified Parkinson’s Disease Rating Scale-Motor Exam: Inter-rater reliability of advanced practice nurse and neurologist assessments

PubMed Central

Palmer, Janice L.; Coats, Mary A.; Roe, Catherine M.; Hanko, Shelly M.; Xiong, Chengjie; Morris, John C.

2010-01-01

Aim This paper is a report of a study to establish the inter-rater reliability of advanced practice nurse and neurologist neurological assessments which included ratings with the Unified Parkinson’s Disease Rating Scale-Motor Exam. Background Around the world, advanced practice nurses are performing tasks once completed by only physicians. To promote consumer and provider confidence, it is important to establish that nurse and physician ratings using assessment tools are similar. In addition in research settings, when different raters are used, establishment of inter-rater reliability for study assessments is needed. Method Advanced practice nurses and neurologists independently recorded findings on neurological examinations of 46 participants in a study conducted between August 2007 and January 2008. An intraclass correlation coefficient was calculated to estimate overall agreement between the nurse and neurologist ratings. Agreement for individual items measured on a dichotomous scale was assessed by calculating Cohen’s kappa. Results There was substantial agreement between advanced practice nurses and neurologists on the mean Unified Parkinson’s Disease Rating Scale-Motor Exam ratings (intraclass correlation coefficient = 0.65) and the U.S. National Alzheimer’s Coordinating Center Uniform Data Set neurological examination ratings of unremarkable findings (kappa = 0.74) and of gait disorder (kappa = 0.73). Moderate agreement (kappa = 0.53) was reached for the rating of whether all Unified Parkinson’s Disease Rating Scale-Motor Exam items were normal. Conclusion These findings are consistent with studies of the inter-rater agreement of the Unified Parkinson’s Disease Rating Scale-Motor Exam and support the conduct of neurological assessments by advanced practice nurses. PMID:20546368

Holographic Noise in Michelson Interferometers: A Direct Experimental Probe of Unification at the Planck Scale

ScienceCinema

Hogan, Craig

2017-12-22

Classical spacetime and quantum mass-energy form the basis of all of physics. They become inconsistent at the Planck scale, 5.4 times 10^{-44} seconds, which may signify a need for reconciliation in a unified theory. Although proposals for unified theories exist, a direct experimental probe of this scale, 16 orders of magnitude above Tevatron energy, has seemed hopelessly out of reach. However in a particular interpretation of holographic unified theories, derived from black hole evaporation physics, a world assembled out of Planck-scale waves displays effects of unification with a new kind of uncertainty in position at the Planck diffraction scale, the geometric mean of the Planck length and the apparatus size. In this case a new phenomenon may measurable, an indeterminacy of spacetime position that appears as noise in interferometers. The colloquium will discuss the theory of the effect, and our plans to build a holographic interferometer at Fermilab to measure it.

Soil hydrophobicity - relating effects at atomic, molecular, core and national scales

NASA Astrophysics Data System (ADS)

Matthews, Peter; Doerr, Stefan; Van Keulen, Geertje; Dudley, Ed; Francis, Lewis; Whalley, Richard; Gazze, Andrea; Hallin, Ingrid; Quinn, Gerry; Sinclair, Kat; Ashton, Rhys

2016-04-01

The detrimental impacts of soil hydrophobicity include increased runoff, erosion and flooding, reduced biomass production, inefficient use of irrigation water and preferential leaching of pollutants. Its impacts may exacerbate flood risk associated with more extreme drought and precipitation events predicted with UK climate change scenarios. The UK's Natural Environment Research Council (NERC) has therefore funded a major research programme to investigate soil hydrophobicity over length scales ranging from atomic through molecular, core and landscape scale. This presentation gives an overview of the findings to date. The programme is predicated on the hypothesis that changes in soil protein abundance and localization, induced by variations in soil moisture and temperature, are crucial driving forces for transitions between hydrophobic and hydrophilic conditions at soil particle surfaces. Three soils were chosen based on the severity of hydrophobicity that can be achieved in the field: severe to extreme (Cefn Bryn, Gower, Wales), intermediate to severe (National Botanical Garden, Wales), and subcritical (Park Grass, Rothamsted Research near London). The latter is already highly characterised so was also used as a control. Hydrophobic/ hydrophilic transitions were measured from water droplet penetration times. Scientific advances in the following five areas will be described: (i) the identification of these soil proteins by proteomic methods, using a novel separation method which reduces interference by humic acids, and allows identification by ESI and MALDI TOF mass spectrometry and database searches, (ii) the examination of such proteins, which form ordered hydrophobic ridges, and measurement of their elasticity, stickiness and hydrophobicity at nano- to microscale using atomic force microscopy adapted for the rough surfaces of soil particles, (iii) the novel use of a picoliter goniometer to show hydrophobic effects at a 1 micron diameter droplet level, which avoids the averaging over soil cores and particles evident in microliter goniometry, with which the results are compared, (iv) measurements at core scale using water retention and wicking experiments, and (v) the interpretation, integration and upscaling of the results using a development of the PoreXpert void network model, a significant advance on the Van Genuchten approach. An explanation will also be given as to how the results will be incorporated into the JULES hydrological model of the UK Meteorological Office, used to predict flooding for different soil types and usage.

Efficient construction of unified continuous and discontinuous Galerkin formulations for the 3D Euler equations

NASA Astrophysics Data System (ADS)

Abdi, Daniel S.; Giraldo, Francis X.

2016-09-01

A unified approach for the numerical solution of the 3D hyperbolic Euler equations using high order methods, namely continuous Galerkin (CG) and discontinuous Galerkin (DG) methods, is presented. First, we examine how classical CG that uses a global storage scheme can be constructed within the DG framework using constraint imposition techniques commonly used in the finite element literature. Then, we implement and test a simplified version in the Non-hydrostatic Unified Model of the Atmosphere (NUMA) for the case of explicit time integration and a diagonal mass matrix. Constructing CG within the DG framework allows CG to benefit from the desirable properties of DG such as, easier hp-refinement, better stability etc. Moreover, this representation allows for regional mixing of CG and DG depending on the flow regime in an area. The different flavors of CG and DG in the unified implementation are then tested for accuracy and performance using a suite of benchmark problems representative of cloud-resolving scale, meso-scale and global-scale atmospheric dynamics. The value of our unified approach is that we are able to show how to carry both CG and DG methods within the same code and also offer a simple recipe for modifying an existing CG code to DG and vice versa.

Implications of a class of grand unified theories for large scale structure in the universe

NASA Technical Reports Server (NTRS)

Shafi, Q.; Stecker, F. W.

1983-01-01

A class of grand unified theories in which cosmologicaly significant axion and neutrino energy densities arise naturally is discussed. To obtain large scale structure three scenarios are considered: (1) an inflationary scenario; (2) inflation followed by string production; and (3) a non-inflationary scenario with density fluctuations caused solely by strings. Inflation may be compatible with the recent observational indications that mega 1 on the scale of superclusters, particularly if strings are present.

Implications of a class of grand-unified theories for large-scale structure in the universe

NASA Technical Reports Server (NTRS)

Shafi, Q.; Stecker, F. W.

1984-01-01

A class of grand-unified theories in which cosmologically significant axion and neutrino energy densities arise naturally is considered. To obtain large-scale structure, attention is given to (1) an inflationary scenario, (2) inflation followed by string production, and (3) a noninflationary scenario with density fluctuations caused solely by strings. It is shown that inflation may be compatible with the recent observational indications that Omega less than 1 on the scale of superclusters, particularly if strings are present.

Signature of hydrophobic hydration in a single polymer

PubMed Central

Li, Isaac T. S.; Walker, Gilbert C.

2011-01-01

Hydrophobicity underpins self-assembly in many natural and synthetic molecular and nanoscale systems. A signature of hydrophobicity is its temperature dependence. The first experimental evaluation of the temperature and size dependence of hydration free energy in a single hydrophobic polymer is reported, which tests key assumptions in models of hydrophobic interactions in protein folding. Herein, the hydration free energy required to extend three hydrophobic polymers with differently sized aromatic side chains was directly measured by single molecule force spectroscopy. The results are threefold. First, the hydration free energy per monomer is found to be strongly dependent on temperature and does not follow interfacial thermodynamics. Second, the temperature dependence profiles are distinct among the three hydrophobic polymers as a result of a hydrophobic size effect at the subnanometer scale. Third, the hydration free energy of a monomer on a macromolecule is different from a free monomer; corrections for the reduced hydration free energy due to hydrophobic interaction from neighboring units are required. PMID:21911397

Statistical Analyses of Hydrophobic Interactions: A Mini-Review

DOE PAGES

Pratt, Lawrence R.; Chaudhari, Mangesh I.; Rempe, Susan B.

2016-07-14

Here this review focuses on the striking recent progress in solving for hydrophobic interactions between small inert molecules. We discuss several new understandings. First, the inverse temperature phenomenology of hydrophobic interactions, i.e., strengthening of hydrophobic bonds with increasing temperature, is decisively exhibited by hydrophobic interactions between atomic-scale hard sphere solutes in water. Second, inclusion of attractive interactions associated with atomic-size hydrophobic reference cases leads to substantial, nontrivial corrections to reference results for purely repulsive solutes. Hydrophobic bonds are weakened by adding solute dispersion forces to treatment of reference cases. The classic statistical mechanical theory for those corrections is not accuratemore » in this application, but molecular quasi-chemical theory shows promise. Lastly, because of the masking roles of excluded volume and attractive interactions, comparisons that do not discriminate the different possibilities face an interpretive danger.« less

Elaboration of highly hydrophobic polymeric surface--a potential strategy to reduce the adhesion of pathogenic bacteria?

PubMed

Poncin-Epaillard, F; Herry, J M; Marmey, P; Legeay, G; Debarnot, D; Bellon-Fontaine, M N

2013-04-01

Different polymeric surfaces have been modified in order to reach a high hydrophobic character, indeed the superhydrophobicity property. For this purpose, polypropylene and polystyrene have been treated by RF or μwaves CF4 plasma with different volumes, the results were compared according to the density of injected power. The effect of pretreatment such as mechanical abrasion or plasma activation was also studied. The modified surfaces were shown as hydrophobic, or even superhydrophobic depending of defects density. They were characterized by measurement of wettability and roughness at different scales, i.e. macroscopic, mesoscopic and atomic. It has been shown that a homogeneous surface at the macroscopic scale could be heterogeneous at lower mesoscopic scale. This was associated with the crystallinity of the material. The bioadhesion tests were performed with Gram positive and negative pathogenic strains: Listeria monocytogenes, Pseudomonas aeruginosa and Hafnia alvei. They have demonstrated an antibacterial efficiency of very hydrophobic and amorphous PS treated for all strains tested and a strain-dependent efficiency with modified PP surface being very heterogeneous at the mesoscopic scale. Thus, these biological results pointed out not only the respective role of the surface chemistry and topography in bacterial adhesion, but also the dependence on the peaks and valley distribution at bacteria dimension scale. Copyright © 2012 Elsevier B.V. All rights reserved.

Stable biomimetic super-hydrophobic engineering materials.

PubMed

Guo, Zhiguang; Zhou, Feng; Hao, Jingcheng; Liu, Weimin

2005-11-16

We describe a simple and inexpensive method to produce super-hydrophobic surfaces on aluminum and its alloy by oxidation and chemical modification. Water or aqueous solutions (pH = 1-14) have contact angles of 168 +/- 2 and 161 +/- 2 degrees on the treated surfaces of Al and Al alloy, respectively. The super-hydrophobic surfaces are produced by the cooperation of binary structures at micro- and nanometer scales, thus reducing the energies of the surfaces. Such super-hydrophobic properties will greatly extend the applications of aluminum and its alloy as lubricating materials.

Scaling and self-organized criticality in proteins: Lysozyme c

NASA Astrophysics Data System (ADS)

Phillips, J. C.

2009-11-01

Proteins appear to be the most dramatic natural example of self-organized criticality (SOC), a concept that explains many otherwise apparently unlikely phenomena. Protein functionality is often dominated by long-range hydro(phobic/philic) interactions, which both drive protein compaction and mediate protein-protein interactions. In contrast to previous reductionist short-range hydrophobicity scales, the holistic Moret-Zebende hydrophobicity scale [Phys. Rev. E 75, 011920 (2007)] represents a hydroanalytic tool that bioinformatically quantifies SOC in a way fully compatible with evolution. Hydroprofiling identifies chemical trends in the activities and substrate binding abilities of model enzymes and antibiotic animal lysozymes c , as well as defensins, which have been the subject of tens of thousands of experimental studies. The analysis is simple and easily performed and immediately yields insights not obtainable by traditional methods based on short-range real-space interactions, as described either by classical force fields used in molecular-dynamics simulations, or hydrophobicity scales based on transference energies from water to organic solvents or solvent-accessible areas.

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

Pratt, Lawrence R.; Chaudhari, Mangesh I.; Rempe, Susan B.

Here this review focuses on the striking recent progress in solving for hydrophobic interactions between small inert molecules. We discuss several new understandings. First, the inverse temperature phenomenology of hydrophobic interactions, i.e., strengthening of hydrophobic bonds with increasing temperature, is decisively exhibited by hydrophobic interactions between atomic-scale hard sphere solutes in water. Second, inclusion of attractive interactions associated with atomic-size hydrophobic reference cases leads to substantial, nontrivial corrections to reference results for purely repulsive solutes. Hydrophobic bonds are weakened by adding solute dispersion forces to treatment of reference cases. The classic statistical mechanical theory for those corrections is not accuratemore » in this application, but molecular quasi-chemical theory shows promise. Lastly, because of the masking roles of excluded volume and attractive interactions, comparisons that do not discriminate the different possibilities face an interpretive danger.« less

Unified superresolution experiments and stochastic theory provide mechanistic insight into protein ion-exchange adsorptive separations

PubMed Central

Kisley, Lydia; Chen, Jixin; Mansur, Andrea P.; Shuang, Bo; Kourentzi, Katerina; Poongavanam, Mohan-Vivekanandan; Chen, Wen-Hsiang; Dhamane, Sagar; Willson, Richard C.; Landes, Christy F.

2014-01-01

Chromatographic protein separations, immunoassays, and biosensing all typically involve the adsorption of proteins to surfaces decorated with charged, hydrophobic, or affinity ligands. Despite increasingly widespread use throughout the pharmaceutical industry, mechanistic detail about the interactions of proteins with individual chromatographic adsorbent sites is available only via inference from ensemble measurements such as binding isotherms, calorimetry, and chromatography. In this work, we present the direct superresolution mapping and kinetic characterization of functional sites on ion-exchange ligands based on agarose, a support matrix routinely used in protein chromatography. By quantifying the interactions of single proteins with individual charged ligands, we demonstrate that clusters of charges are necessary to create detectable adsorption sites and that even chemically identical ligands create adsorption sites of varying kinetic properties that depend on steric availability at the interface. Additionally, we relate experimental results to the stochastic theory of chromatography. Simulated elution profiles calculated from the molecular-scale data suggest that, if it were possible to engineer uniform optimal interactions into ion-exchange systems, separation efficiencies could be improved by as much as a factor of five by deliberately exploiting clustered interactions that currently dominate the ion-exchange process only accidentally. PMID:24459184

Unified superresolution experiments and stochastic theory provide mechanistic insight into protein ion-exchange adsorptive separations.

PubMed

Kisley, Lydia; Chen, Jixin; Mansur, Andrea P; Shuang, Bo; Kourentzi, Katerina; Poongavanam, Mohan-Vivekanandan; Chen, Wen-Hsiang; Dhamane, Sagar; Willson, Richard C; Landes, Christy F

2014-02-11

Chromatographic protein separations, immunoassays, and biosensing all typically involve the adsorption of proteins to surfaces decorated with charged, hydrophobic, or affinity ligands. Despite increasingly widespread use throughout the pharmaceutical industry, mechanistic detail about the interactions of proteins with individual chromatographic adsorbent sites is available only via inference from ensemble measurements such as binding isotherms, calorimetry, and chromatography. In this work, we present the direct superresolution mapping and kinetic characterization of functional sites on ion-exchange ligands based on agarose, a support matrix routinely used in protein chromatography. By quantifying the interactions of single proteins with individual charged ligands, we demonstrate that clusters of charges are necessary to create detectable adsorption sites and that even chemically identical ligands create adsorption sites of varying kinetic properties that depend on steric availability at the interface. Additionally, we relate experimental results to the stochastic theory of chromatography. Simulated elution profiles calculated from the molecular-scale data suggest that, if it were possible to engineer uniform optimal interactions into ion-exchange systems, separation efficiencies could be improved by as much as a factor of five by deliberately exploiting clustered interactions that currently dominate the ion-exchange process only accidentally.

Scaling and self-organized criticality in proteins II

PubMed Central

Phillips, J. C.

2009-01-01

The complexity of proteins is substantially simplified by regarding them as archetypical examples of self-organized criticality (SOC). To test this idea and to elaborate it, this article applies the Moret–Zebende (MZ) SOC hydrophobicity scale to transport repeat proteins of the HEAT superfamily, importin β, and transportin, as well as the export protein Cse1p, and their ubiquitous cargo manager Ran. The difference between the MZ scale and conventional hydrophobicity scales reflects long-range conformational forces that are central to protein functionality. These compete with long-range Coulomb forces associated with cationic and anionic side chains in a revealing way. PMID:19124778

Molecular-scale hydrophobic interactions between hard-sphere reference solutes are attractive and endothermic.

PubMed

Chaudhari, Mangesh I; Holleran, Sinead A; Ashbaugh, Henry S; Pratt, Lawrence R

2013-12-17

The osmotic second virial coefficients, B2, for atomic-sized hard spheres in water are attractive (B2 < 0) and become more attractive with increasing temperature (ΔB2/ΔT < 0) in the temperature range 300 K ≤ T ≤ 360 K. Thus, these hydrophobic interactions are attractive and endothermic at moderate temperatures. Hydrophobic interactions between atomic-sized hard spheres in water are more attractive than predicted by the available statistical mechanical theory. These results constitute an initial step toward detailed molecular theory of additional intermolecular interaction features, specifically, attractive interactions associated with hydrophobic solutes.

Robust Hydrophobic Surfaces from Suspension HVOF Thermal Sprayed Rare-Earth Oxide Ceramics Coatings.

PubMed

Bai, M; Kazi, H; Zhang, X; Liu, J; Hussain, T

2018-05-03

This study has presented an efficient coating method, namely suspension high velocity oxy-fuel (SHVOF) thermal spraying, to produce large super-hydrophobic ceramic surfaces with a unique micro- and nano-scale hierarchical structures to mimic natural super-hydrophobic surfaces. CeO 2 was selected as coatings material, one of a group of rare-earth oxide (REO) ceramics that have recently been found to exhibit intrinsic hydrophobicity, even after exposure to high temperatures and abrasive wear. Robust hydrophobic REO ceramic surfaces were obtained from the deposition of thin CeO 2 coatings (3-5 μm) using an aqueous suspension with a solid concentration of 30 wt.% sub-micron CeO 2 particles (50-200 nm) on a selection of metallic substrates. It was found that the coatings' hydrophobicity, microstructure, surface morphology, and deposition efficiency were all determined by the metallic substrates underneath. More importantly, it was demonstrated that the near super-hydrophobicity of SHVOF sprayed CeO 2 coatings was achieved not only by the intrinsic hydrophobicity of REO but also their unique hierarchically structure. In addition, the coatings' surface hydrophobicity was sensitive to the O/Ce ratio, which could explain the 'delayed' hydrophobicity of REO coatings.

A Goddard Multi-Scale Modeling System with Unified Physics

NASA Technical Reports Server (NTRS)

Tao, W.K.; Anderson, D.; Atlas, R.; Chern, J.; Houser, P.; Hou, A.; Lang, S.; Lau, W.; Peters-Lidard, C.; Kakar, R.;

Difference in growth and coalescing patterns of droplets on bi-philic surfaces with varying spatial distribution.

PubMed

Garimella, Martand Mayukh; Koppu, Sudheer; Kadlaskar, Shantanu Shrikant; Pillutla, Venkata; Abhijeet; Choi, Wonjae

2017-11-01

This paper reports the condensation and subsequent motion of water droplets on bi-philic surfaces, surfaces that are patterned with regions of different wettability. Bi-philic surfaces can enhance the water collection efficiency: droplets condensing on hydrophobic regions wick into hydrophilic drain channels when droplets grow to a certain size, renewing the condensation on the dry hydrophobic region. The onset of drain phenomenon can be triggered by multiple events with distinct nature ranging from gravity, direct contact between a droplet and a drain channel, to a mutual coalescence between droplets. This paper focuses on the effect of the length scale of hydrophobic regions on the dynamics of mutual coalescence between droplets and subsequent drainage. The main hypothesis was that, when the drop size is sufficient, the kinetic energy associated with a coalescence of droplets may cause dynamic advancing of a newly formed drop, leading to further coalescence with nearby droplets and ultimately to a chain reaction. We fabricate bi-philic surfaces with hydrophilic and hydrophobic stripes, and the result confirms that coalescing droplets, when the length scale of droplets increases beyond 0.2mm, indeed display dynamic expansion and chain reaction. Multiple droplets can thus migrate to hydrophilic drain simultaneously even when the initial motion of the droplets was not triggered by the direct contact between the droplet and the hydrophilic drain. Efficiency of drain due to mutual coalescence of droplets varies depending on the length scale of bi-philic patterns, and the drain phenomenon reaches its peak when the width of hydrophobic stripes is between 800μm and 1mm. The Ohnesorge number of droplets draining on noted surfaces is between 0.0042 and 0.0037 respectively. The observed length scale of bi-philic patterns matches that on the Stenocara beetle's fog harvesting back surface. This match between length scales suggests that the surface of the insect is optimized for the drain of harvested water. Copyright © 2017 Elsevier Inc. All rights reserved.

On unified modeling, theory, and method for solving multi-scale global optimization problems

NASA Astrophysics Data System (ADS)

Gao, David Yang

2016-10-01

A unified model is proposed for general optimization problems in multi-scale complex systems. Based on this model and necessary assumptions in physics, the canonical duality theory is presented in a precise way to include traditional duality theories and popular methods as special applications. Two conjectures on NP-hardness are proposed, which should play important roles for correctly understanding and efficiently solving challenging real-world problems. Applications are illustrated for both nonconvex continuous optimization and mixed integer nonlinear programming.

Inferring topological features of proteins from amino acid residue networks

NASA Astrophysics Data System (ADS)

Alves, Nelson Augusto; Martinez, Alexandre Souto

2007-02-01

Topological properties of native folds are obtained from statistical analysis of 160 low homology proteins covering the four structural classes. This is done analyzing one, two and three-vertex joint distribution of quantities related to the corresponding network of amino acid residues. Emphasis on the amino acid residue hydrophobicity leads to the definition of their center of mass as vertices in this contact network model with interactions represented by edges. The network analysis helps us to interpret experimental results such as hydrophobic scales and fraction of buried accessible surface area in terms of the network connectivity. Moreover, those networks show assortative mixing by degree. To explore the vertex-type dependent correlations, we build a network of hydrophobic and polar vertices. This procedure presents the wiring diagram of the topological structure of globular proteins leading to the following attachment probabilities between hydrophobic-hydrophobic 0.424(5), hydrophobic-polar 0.419(2) and polar-polar 0.157(3) residues.

Preferential melting of secondary structures during protein unfolding in different solvents: Competition between hydrophobic solvation and hydrogen bonding

NASA Astrophysics Data System (ADS)

Bagchi, Biman; Roy, Susmita; Ghosh, Rikhia

2014-03-01

Aqueous binary mixtures such as water-DMSO, water-urea, and water-ethanol are known to serve as denaturants of a host of proteins, although the detailed mechanism is often not known. Here we combine studies on several proteins in multiple binary mixtures to obtain a unified understanding of the phenomenon. We compare with experiments to support the simulation findings. The proteins considered include (i) chicken villin head piece (HP-36), (ii) immunoglobulin binding protein G (GB1), (iii) myoglobin and (iv) lysozyme. We find that for amphiphilic solvents like DMSO, the hydrophobic groups and the strong hydrogen bonding ability of the >S =O oxygen atom act together to facilitate the unfolding. However, the hydrophilic solvents like urea, due to the presence of more hydrophilic ends (C =O and two NH2) has a high propensity of forming hydrogen bonds with the side-chain residues and backbone of beta-sheet than the same of alpha helix. Such diversity among the unfolding pathways of a given protein in different chemical environments is especially characterized by the preferential solvation of a particular secondary structure.

Influences of Electrification and Salt on Hydrophobicity of Sample Surface in Dynamic Drop Test

NASA Astrophysics Data System (ADS)

Shiibara, Daiki; Arata, Yoshihiro; Haji, Kenichi; Miyake, Takuma; Sakoda, Tatsuya; Otsubo, Masahisa

Studies on the development of deterioration/ performance evaluation method for outdoor electric insulation of polymer materials are pushed forward now in the International Council on Large Electric Systems (CIGRE). The small scale test method (Dynamic drop test; DDT) which could evaluate disappearance characteristics of hydrophobicity easily was suggested. This test is to evaluate resistance of a sample to loss of hydrophobicity due to moisture and simultaneous electric stress. As factors for deterioration of hydrophobicity on a sample in DDT, various factors such as electrical influence, physical influence by water droplets and so on were considered. In this study, we investigated two kinds of factors (electrification and salt) affecting deterioration of hydrophobicity on the surface of a silicone rubber until ignition of continuous electrical discharge in DDT.

Insights into the role of wettability in cathode catalyst layer of proton exchange membrane fuel cell; pore scale immiscible flow and transport processes

NASA Astrophysics Data System (ADS)

Fathi, H.; Raoof, A.; Mansouri, S. H.

2017-05-01

The production of liquid water in cathode catalyst layer, CCL, is a significant barrier to increase the efficiency of proton exchange membrane fuel cell. Here we present, for the first time, a direct three-dimensional pore-scale modelling to look at the complex immiscible two-phase flow in CCL. After production of the liquid water at the surface of CCL agglomerates due to the electrochemical reactions, water spatial distribution affects transport of oxygen through the CCL as well as the rate of reaction at the agglomerate surfaces. To explore the wettability effects, we apply hydrophilic and hydrophobic properties using different surface contact angles. Effective diffusivity is calculated under several water saturation levels. Results indicate larger diffusive transport values for hydrophilic domain compared to the hydrophobic media where the liquid water preferentially floods the larger pores. However, hydrophobic domain showed more available surface area and higher oxygen consumption rate at the reaction sites under various saturation levels, which is explained by the effect of wettability on pore-scale distribution of water. Hydrophobic domain, with a contact angle of 150, reveals efficient water removal where only 28% of the pore space stays saturated. This condition contributes to the enhanced available reaction surface area and oxygen diffusivity.

Stochastic Convection Parameterizations: The Eddy-Diffusivity/Mass-Flux (EDMF) Approach (Invited)

NASA Astrophysics Data System (ADS)

Teixeira, J.

2013-12-01

In this presentation it is argued that moist convection parameterizations need to be stochastic in order to be realistic - even in deterministic atmospheric prediction systems. A new unified convection and boundary layer parameterization (EDMF) that optimally combines the Eddy-Diffusivity (ED) approach for smaller-scale boundary layer mixing with the Mass-Flux (MF) approach for larger-scale plumes is discussed. It is argued that for realistic simulations stochastic methods have to be employed in this new unified EDMF. Positive results from the implementation of the EDMF approach in atmospheric models are presented.

Research on super-hydrophobic surface of biodegradable magnesium alloys used for vascular stents.

PubMed

Wan, Peng; Wu, Jingyao; Tan, LiLi; Zhang, Bingchun; Yang, Ke

2013-07-01

Micro-nanometer scale structure of nubby clusters overlay was constructed on the surface of an AZ31 magnesium alloy by a wet chemical method. The super-hydrophobicity was achieved with a water contact angle of 142° and a sliding angle of about 5°. The microstructure and composition of the super-hydrophobic surface were characterized by SEM and FTIR. Potentiodynamic polarization and electrochemical impedance spectroscopy were used to evaluate the corrosion behavior, and the hemocompatibility of the super-hydrophobic surface was investigated by means of hemolytic and platelet adhesion tests. Results showed that the super-hydrophobic treatment could improve the corrosion resistance of magnesium alloys in PBS and inhibit blood platelet adhesion on the surface, which implied excellent hemocompatibility with controlled degradation. Copyright © 2013 Elsevier B.V. All rights reserved.

Charged Polymer Brushes: Counterion Incorporation and Scaling Relations

NASA Astrophysics Data System (ADS)

Ahrens, Heiko; Förster, Stephan; Helm, Christiane A.

1998-11-01

Amphiphilic block copolymers consisting of a fluid hydrophobic and a polyelectrolyte part form monolayers at the air/water interface. With x-ray reflectivity it is shown that the hydrophobic block is a nm-thick melt, while the polyelectrolyte forms an osmotically swollen brush of constant thickness, independent of grafting density and with stochiometric counter ion incorporation. Only at high salt conditions (above 0.1 M), the brush shrinks and the thickness scales with the molecular area and the salt concentration (corrected for excluded volume interactions) with an exponent -1/3.

Robopedia: Leveraging Sensorpedia for Web-Enabled Robot Control

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

Resseguie, David R

There is a growing interest in building Internetscale sensor networks that integrate sensors from around the world into a single unified system. In contrast, robotics application development has primarily focused on building specialized systems. These specialized systems take scalability and reliability into consideration, but generally neglect exploring the key components required to build a large scale system. Integrating robotic applications with Internet-scale sensor networks will unify specialized robotics applications and provide answers to large scale implementation concerns. We focus on utilizing Internet-scale sensor network technology to construct a framework for unifying robotic systems. Our framework web-enables a surveillance robot smore » sensor observations and provides a webinterface to the robot s actuators. This lets robots seamlessly integrate into web applications. In addition, the framework eliminates most prerequisite robotics knowledge, allowing for the creation of general web-based robotics applications. The framework also provides mechanisms to create applications that can interface with any robot. Frameworks such as this one are key to solving large scale mobile robotics implementation problems. We provide an overview of previous Internetscale sensor networks, Sensorpedia (an ad-hoc Internet-scale sensor network), our framework for integrating robots with Sensorpedia, two applications which illustrate our frameworks ability to support general web-based robotic control, and offer experimental results that illustrate our framework s scalability, feasibility, and resource requirements.« less

Analysis of quaternary ammonium and phosphonium ionic liquids by reversed-phase high-performance liquid chromatography with charged aerosol detection and unified calibration.

PubMed

Stojanovic, Anja; Lämmerhofer, Michael; Kogelnig, Daniel; Schiesel, Simone; Sturm, Martin; Galanski, Markus; Krachler, Regina; Keppler, Bernhard K; Lindner, Wolfgang

2008-10-31

Several hydrophobic ionic liquids (ILs) based on long-chain aliphatic ammonium- and phosphonium cations and selected aromatic anions were analyzed by reversed-phase high-performance liquid chromatography (RP-HPLC) employing trifluoroacetic acid as ion-pairing additive to the acetonitrile-containing mobile phase and adopting a step-gradient elution mode. The coupling of charged aerosol detection (CAD) for the non-chromophoric aliphatic cations with diode array detection (DAD) for the aromatic anions allowed their simultaneous analysis in a set of new ILs derived from either tricaprylmethylammonium chloride (Aliquat 336) and trihexyltetradecylphosphonium chloride as precursors. Aliquat 336 is a mix of ammonium cations with distinct aliphatic chain lengths. In the course of the studies it turned out that CAD generates an identical detection response for all the distinct aliphatic cations. Due to lack of single component standards of the individual Aliquat 336 cation species, a unified calibration function was established for the quantitative analysis of the quaternary ammonium cations of the ILs. The developed method was validated according to ICH guidelines, which confirmed the validity of the unified calibration. The application of the method revealed molar ratios of cation to anion close to 1 indicating a quantitative exchange of the chloride ions of the precursors by the various aromatic anions in the course of the synthesis of new ILs. Anomalies of CAD observed for the detection of some aromatic anions (thiosalicylate and benzoate) are discussed.

On Controlling the Hydrophobicity of Nanostructured Zinc-Oxide Layers Grown by Pulsed Electrodeposition

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

Klochko, N. P., E-mail: klochko-np@mail.ru; Klepikova, K. S.; Kopach, V. R.

The possibility of fabricating highly hydrophobic nanostructured zinc-oxide layers by the inexpensive method of pulsed electrodeposition from aqueous solutions without water-repellent coatings, adapted for large-scale production, is shown. The conditions of the deposition of highly hydrophobic nanostructured zinc-oxide layers exhibiting the “rose-petal” effect with specific morphology, optical properties, crystal structure and texture are determined. The grown ZnO nanostructures are promising for micro- and nanoelectronics as an adaptive material able to reversibly transform to the hydrophilic state upon exposure to ultraviolet radiation.

Nanoscale patterning controls inorganic-membrane interface structure

NASA Astrophysics Data System (ADS)

Almquist, Benjamin D.; Verma, Piyush; Cai, Wei; Melosh, Nicholas A.

2011-02-01

The ability to non-destructively integrate inorganic structures into or through biological membranes is essential to realizing full bio-inorganic integration, including arrayed on-chip patch-clamps, drug delivery, and biosensors. Here we explore the role of nanoscale patterning on the strength of biomembrane-inorganic interfaces. AFM measurements show that inorganic probes functionalized with hydrophobic bands with thicknesses complimentary to the hydrophobic lipid bilayer core exhibit strong attachment in the bilayer. As hydrophobic band thickness increases to 2-3 times the bilayer core the interfacial strength decreases, comparable to homogeneously hydrophobic probes. Analytical calculations and molecular dynamics simulations predict a transition between a `fused' interface and a `T-junction' that matches the experimental results, showing lipid disorder and defect formation for thicker bands. These results show that matching biological length scales leads to more intimate bio-inorganic junctions, enabling rational design of non-destructive membrane interfaces.The ability to non-destructively integrate inorganic structures into or through biological membranes is essential to realizing full bio-inorganic integration, including arrayed on-chip patch-clamps, drug delivery, and biosensors. Here we explore the role of nanoscale patterning on the strength of biomembrane-inorganic interfaces. AFM measurements show that inorganic probes functionalized with hydrophobic bands with thicknesses complimentary to the hydrophobic lipid bilayer core exhibit strong attachment in the bilayer. As hydrophobic band thickness increases to 2-3 times the bilayer core the interfacial strength decreases, comparable to homogeneously hydrophobic probes. Analytical calculations and molecular dynamics simulations predict a transition between a `fused' interface and a `T-junction' that matches the experimental results, showing lipid disorder and defect formation for thicker bands. These results show that matching biological length scales leads to more intimate bio-inorganic junctions, enabling rational design of non-destructive membrane interfaces. Electronic supplementary information (ESI) available: Breakthrough rate as a function of force plots for 5 nm, 10 nm and ∞-probes.. See DOI: 10.1039/c0nr00486c

Using Cognitive Pretesting in Scale Development for Parkinson’s Disease: The Movement Disorder Society Unified Parkinson’s Disease Rating Scale (MDS-UPDRS) Example

PubMed Central

Tilley, Barbara C.; LaPelle, Nancy R.; Goetz, Christopher G.; Stebbins, Glenn T.

2016-01-01

Background Cognitive pretesting, a qualitative step in scale development, precedes field testing and assesses the difficulty of instrument completion for examiners and respondents. Cognitive pretesting assesses respondent interest, attention span, discomfort, and comprehension, and highlights problems with the logical structure of questions/response options that can affect understanding. In the past this approach was not consistently used in the development or revision of movement disorders scales. Methods We applied qualitative cognitive pretesting using testing guides in development of the Movement Disorder Society-sponsored revision of the Unified Parkinson’s Disease Rating Scale (MDS-UPDRS). The guides were based on qualitative techniques, verbal probing and “think-aloud” interviewing, to identify problems with the scale from the patient and rater perspectives. English-speaking Parkinson’s disease patients and movement disorders specialists (raters) from multiple specialty clinics in the United States, Western Europe and Canada used the MDS-UPDRS and completed the testing guides. Results Two rounds of cognitive pretesting were necessary before proceeding to field testing of the revised scale to assess clinimetric properties. Scale revisions based on cognitive pretesting included changes in phrasing, simplification of some questions, and addition of a reassuring statement explaining that not all PD patients experience the symptoms described in the questions. Conclusions The strategy of incorporating cognitive pretesting into scale development and revision provides a model for other movement disorders scales. Cognitive pretesting is being used in translating the MDS-UPDRS into multiple languages to improve comprehension and acceptance and in the development of a new Unified Dyskinesia Rating Scale for Parkinson’s disease patients. PMID:24613868

Dynamics of microemulsions bridged with hydrophobically end-capped star polymers studied by neutron spin-echo

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

Hoffmann, I., E-mail: ingo.hoffmann@tu-berlin.de; Institut Max von Laue-Paul Langevin; Malo de Molina, Paula

2014-01-21

The mesoscopic dynamical properties of oil-in-water microemulsions (MEs) bridged with telechelic polymers of different number of arms and with different lengths of hydrophobic stickers were studied with neutron spin-echo (NSE) probing the dynamics in the size range of individual ME droplets. These results then were compared to those of dynamicic light scattering (DLS) which allow to investigate the dynamics on a much larger length scale. Studies were performed as a function of the polymer concentration, number of polymer arms, and length of the hydrophobic end-group. In general it is observed that the polymer bridging has a rather small influence onmore » the local dynamics, despite the fact that the polymer addition leads to an increase of viscosity by several orders of magnitude. In contrast to results from rheology and DLS, where the dynamics on much larger length and time scales are observed, NSE shows that the linear polymer is more efficient in arresting the motion of individual ME droplets. This finding can be explained by a simple simulation, merely by the fact that the interconnection of droplets becomes more efficient with a decreasing number of arms. This means that the dynamics observed on the short and on the longer length scale depend in an opposite way on the number of arms and hydrophobic stickers.« less

Molecular origin of urea driven hydrophobic polymer collapse and unfolding depending on side chain chemistry.

PubMed

Nayar, Divya; Folberth, Angelina; van der Vegt, Nico F A

2017-07-19

Osmolytes affect hydrophobic collapse and protein folding equilibria. The underlying mechanisms are, however, not well understood. We report large-scale conformational sampling of two hydrophobic polymers with secondary and tertiary amide side chains using extensive molecular dynamics simulations. The calculated free energy of unfolding increases with urea for the secondary amide, yet decreases for the tertiary amide, in agreement with experiment. The underlying mechanism is rooted in opposing entropic driving forces: while urea screens the hydrophobic macromolecular interface and drives unfolding of the tertiary amide, urea's concomitant loss in configurational entropy drives collapse of the secondary amide. Only at sufficiently high urea concentrations bivalent urea hydrogen bonding interactions with the secondary amide lead to further stabilisation of its collapsed state. The observations provide a new angle on the interplay between side chain chemistry, urea hydrogen bonding, and the role of urea in attenuating or strengthening the hydrophobic effect.

Construction of Hydrophobic Wood Surface and Mechanical Property of Wood Cell Wall on Nanoscale Modified by Dimethyldichlorosilane

NASA Astrophysics Data System (ADS)

Yang, Rui; Wang, Siqun; Zhou, Dingguo; Zhang, Jie; Lan, Ping; Jia, Chong

2018-01-01

Dimethyldichlorosilane was used to improve the hydrophobicity of wood surface. The water contact angle of the treated wood surface increased from 85° to 143°, which indicated increased hydrophobicity. The nanomechanical properties of the wood cell wall were evaluated using a nanoindentation test to analyse the hydrophobic mechanism on the nano scale. The elastic modulus of the cell wall was significantly affected by the concentration but the influence of treatment time is insignificant. The hardness of the cell wall for treated samples was significantly affected by both treatment time and concentration. The interaction between treatment time and concentration was extremely significant for the elastic modulus of the wood cell wall.

Separation and counting of single molecules through nanofluidics, programmable electrophoresis, and nanoelectrode-gated tunneling and dielectric detection

DOEpatents

Lee, James W.; Thundat, Thomas G.

2006-04-25

An apparatus for carrying out the separation, detection, and/or counting of single molecules at nanometer scale. Molecular separation is achieved by driving single molecules through a microfluidic or nanofluidic medium using programmable and coordinated electric fields. In various embodiments, the fluidic medium is a strip of hydrophilic material on nonconductive hydrophobic surface, a trough produced by parallel strips of hydrophobic nonconductive material on a hydrophilic base, or a covered passageway produced by parallel strips of hydrophobic nonconductive material on a hydrophilic base together with a nonconductive cover on the parallel strips of hydrophobic nonconductive material. The molecules are detected and counted using nanoelectrode-gated electron tunneling methods, dielectric monitoring, and other methods.

Ordered water structure at hydrophobic graphite interfaces observed by 4D, ultrafast electron crystallography

PubMed Central

Yang, Ding-Shyue; Zewail, Ahmed H.

2009-01-01

Interfacial water has unique properties in various functions. Here, using 4-dimensional (4D), ultrafast electron crystallography with atomic-scale spatial and temporal resolution, we report study of structure and dynamics of interfacial water assembly on a hydrophobic surface. Structurally, vertically stacked bilayers on highly oriented pyrolytic graphite surface were determined to be ordered, contrary to the expectation that the strong hydrogen bonding of water on hydrophobic surfaces would dominate with suppressed interfacial order. Because of its terrace morphology, graphite plays the role of a template. The dynamics is also surprising. After the excitation of graphite by an ultrafast infrared pulse, the interfacial ice structure undergoes nonequilibrium “phase transformation” identified in the hydrogen-bond network through the observation of structural isosbestic point. We provide the time scales involved, the nature of ice-graphite structural dynamics, and relevance to properties related to confined water. PMID:19246378

Hydrophobic duck feathers and their simulation on textile substrates for water repellent treatment.

PubMed

Liu, Yuyang; Chen, Xianqiong; Xin, J H

2008-12-01

Inspired by the non-wetting phenomena of duck feathers, the water repellent property of duck feathers was studied at the nanoscale. The microstructures of the duck feather were investigated by a scanning electron microscope (SEM) imaging method through a step-by-step magnifying procedure. The SEM results show that duck feathers have a multi-scale structure and that this multi-scale structure as well as the preening oil are responsible for their super hydrophobic behavior. The microstructures of the duck feather were simulated on textile substrates using the biopolymer chitosan as building blocks through a novel surface solution precipitation (SSP) method, and then the textile substrates were further modified with a silicone compound to achieve low surface energy. The resultant textiles exhibit super water repellent properties, thus providing a simple bionic way to create super hydrophobic surfaces on soft substrates using flexible material as building blocks.

Becoming a Community School: A Study of Oakland Unified School District Community School Implementation, 2015-2016

ERIC Educational Resources Information Center

Fehrer, Kendra; Leos-Urbel, Jacob; Messner, Erica; Riley, Nicole

2016-01-01

Since 2014, Oakland Unified School District (OUSD) has partnered with the Gardner Center for Youth and Their Communities at Stanford University (Gardner Center) to support OUSD's efforts to assess, enhance, and scale their community schools work. They began by working with the district to develop a System Strategy Map to articulate the district's…

Structure and organization of nanosized-inclusion-containing bilayer membranes

NASA Astrophysics Data System (ADS)

Ren, Chun-Lai; Ma, Yu-Qiang

2009-07-01

Based on a considerable amount of experimental evidence for lateral organization of lipid membranes which share astonishingly similar features in the presence of different inclusions, we use a hybrid self-consistent field theory (SCFT)/density-functional theory (DFT) approach to deal with bilayer membranes embedded by nanosized inclusions and explain experimental findings. Here, the hydrophobic inclusions are simple models of hydrophobic drugs or other nanoparticles for biomedical applications. It is found that lipid/inclusion-rich domains are formed at moderate inclusion concentrations and disappear with the increase in the concentration of inclusions. At high inclusion content, chaining of inclusions occurs due to the effective depletion attraction between inclusions mediated by lipids. Meanwhile, the increase in the concentration of inclusions can also cause thickening of the membrane and the distribution of inclusions undergoes a layering transition from one-layer structure located in the bilayer midplane to two-layer structure arranged into the two leaflets of a bilayer. Our theoretical predictions address the complex interactions between membranes and inclusions suggesting a unifying mechanism which reflects the competition between the conformational entropy of lipids favoring the formation of lipid- and inclusion-rich domains in lipids and the steric repulsion of inclusions leading to the uniform dispersion.

Neutralization of a single arginine residue gates open a two-pore domain, alkali-activated K+ channel

PubMed Central

Niemeyer, María Isabel; González-Nilo, Fernando D.; Zúñiga, Leandro; González, Wendy; Cid, L. Pablo; Sepúlveda, Francisco V.

2007-01-01

Potassium channels share a common selectivity filter that determines the conduction characteristics of the pore. Diversity in K+ channels is given by how they are gated open. TASK-2, TALK-1, and TALK-2 are two-pore region (2P) KCNK K+ channels gated open by extracellular alkalinization. We have explored the mechanism for this alkalinization-dependent gating using molecular simulation and site-directed mutagenesis followed by functional assay. We show that the side chain of a single arginine residue (R224) near the pore senses pH in TASK-2 with an unusual pKa of 8.0, a shift likely due to its hydrophobic environment. R224 would block the channel through an electrostatic effect on the pore, a situation relieved by its deprotonation by alkalinization. A lysine residue in TALK-2 fulfills the same role but with a largely unchanged pKa, which correlates with an environment that stabilizes its positive charge. In addition to suggesting unified alkaline pH-gating mechanisms within the TALK subfamily of channels, our results illustrate in a physiological context the principle that hydrophobic environment can drastically modulate the pKa of charged amino acids within a protein. PMID:17197424

Randomized central limit theorems: A unified theory.

PubMed

Eliazar, Iddo; Klafter, Joseph

2010-08-01

The central limit theorems (CLTs) characterize the macroscopic statistical behavior of large ensembles of independent and identically distributed random variables. The CLTs assert that the universal probability laws governing ensembles' aggregate statistics are either Gaussian or Lévy, and that the universal probability laws governing ensembles' extreme statistics are Fréchet, Weibull, or Gumbel. The scaling schemes underlying the CLTs are deterministic-scaling all ensemble components by a common deterministic scale. However, there are "random environment" settings in which the underlying scaling schemes are stochastic-scaling the ensemble components by different random scales. Examples of such settings include Holtsmark's law for gravitational fields and the Stretched Exponential law for relaxation times. In this paper we establish a unified theory of randomized central limit theorems (RCLTs)-in which the deterministic CLT scaling schemes are replaced with stochastic scaling schemes-and present "randomized counterparts" to the classic CLTs. The RCLT scaling schemes are shown to be governed by Poisson processes with power-law statistics, and the RCLTs are shown to universally yield the Lévy, Fréchet, and Weibull probability laws.

Randomized central limit theorems: A unified theory

NASA Astrophysics Data System (ADS)

Eliazar, Iddo; Klafter, Joseph

2010-08-01

The central limit theorems (CLTs) characterize the macroscopic statistical behavior of large ensembles of independent and identically distributed random variables. The CLTs assert that the universal probability laws governing ensembles’ aggregate statistics are either Gaussian or Lévy, and that the universal probability laws governing ensembles’ extreme statistics are Fréchet, Weibull, or Gumbel. The scaling schemes underlying the CLTs are deterministic—scaling all ensemble components by a common deterministic scale. However, there are “random environment” settings in which the underlying scaling schemes are stochastic—scaling the ensemble components by different random scales. Examples of such settings include Holtsmark’s law for gravitational fields and the Stretched Exponential law for relaxation times. In this paper we establish a unified theory of randomized central limit theorems (RCLTs)—in which the deterministic CLT scaling schemes are replaced with stochastic scaling schemes—and present “randomized counterparts” to the classic CLTs. The RCLT scaling schemes are shown to be governed by Poisson processes with power-law statistics, and the RCLTs are shown to universally yield the Lévy, Fréchet, and Weibull probability laws.

The Physics of Earthquakes: In the Quest for a Unified Theory (or Model) That Quantitatively Describes the Entire Process of an Earthquake Rupture, From its Nucleation to the Dynamic Regime and to its Arrest

NASA Astrophysics Data System (ADS)

Ohnaka, M.

2004-12-01

For the past four decades, great progress has been made in understanding earthquake source processes. In particular, recent progress in the field of the physics of earthquakes has contributed substantially to unraveling the earthquake generation process in quantitative terms. Yet, a fundamental problem remains unresolved in this field. The constitutive law that governs the behavior of earthquake ruptures is the basis of earthquake physics, and the governing law plays a fundamental role in accounting for the entire process of an earthquake rupture, from its nucleation to the dynamic propagation to its arrest, quantitatively in a unified and consistent manner. Therefore, without establishing the rational constitutive law, the physics of earthquakes cannot be a quantitative science in a true sense, and hence it is urgent to establish the rational constitutive law. However, it has been controversial over the past two decades, and it is still controversial, what the constitutive law for earthquake ruptures ought to be, and how it should be formulated. To resolve the controversy is a necessary step towards a more complete, unified theory of earthquake physics, and now the time is ripe to do so. Because of its fundamental importance, we have to discuss thoroughly and rigorously what the constitutive law ought to be from the standpoint of the physics of rock friction and fracture on the basis of solid evidence. There are prerequisites for the constitutive formulation. The brittle, seismogenic layer and individual faults therein are characterized by inhomogeneity, and fault inhomogeneity has profound implications for earthquake ruptures. In addition, rupture phenomena including earthquakes are inherently scale dependent; indeed, some of the physical quantities inherent in rupture exhibit scale dependence. To treat scale-dependent physical quantities inherent in the rupture over a broad scale range quantitatively in a unified and consistent manner, it is critical to formulate the governing law properly so as to incorporate the scaling property. Thus, the properties of fault inhomogeneity and physical scaling are indispensable prerequisites to be incorporated into the constitutive formulation. Thorough discussion in this context necessarily leads to the consistent conclusion that the constitutive law must be formulated in such a manner that the shear traction is a primary function of the slip displacement, with the secondary effect of slip rate or stationary contact time. This constitutive formulation makes it possible to account for the entire process of an earthquake rupture over a broad scale range quantitatively in a unified and consistent manner.

Recent experimental advances on hydrophobic interactions at solid/water and fluid/water interfaces.

PubMed

Zeng, Hongbo; Shi, Chen; Huang, Jun; Li, Lin; Liu, Guangyi; Zhong, Hong

2015-03-15

Hydrophobic effects play important roles in a wide range of natural phenomena and engineering processes such as coalescence of oil droplets in water, air flotation of mineral particles, and folding and assembly of proteins and biomembranes. In this work, the authors highlight recent experimental attempts to reveal the physical origin of hydrophobic effects by directly quantifying the hydrophobic interaction on both solid/water and fluid/water interfaces using state-of-art nanomechanical techniques such as surface forces apparatus and atomic force microscopy (AFM). For solid hydrophobic surfaces of different hydrophobicity, the range of hydrophobic interaction was reported to vary from ∼10 to >100 nm. With various characterization techniques, the very long-ranged attraction (>100 nm) has been demonstrated to be mainly attributed to nonhydrophobic interaction mechanisms such as pre-existing nanobubbles and molecular rearrangement. By ruling out these factors, intrinsic hydrophobic interaction was measured to follow an exponential law with decay length of 1-2 nm with effective range less than 20 nm. On the other hand, hydrophobic interaction measured at fluid interfaces using AFM droplet/bubble probe technique was found to decay with a much shorter length of ∼0.3 nm. This discrepancy of measured decay lengths is proposed to be attributed to inherent physical distinction between solid and fluid interfaces, which impacts the structure of interface-adjacent water molecules. Direct measurement of hydrophobic interaction on a broader range of interfaces and characterization of interfacial water molecular structure using spectroscopic techniques are anticipated to help unravel the origin of this rigidity-related mismatch of hydrophobic interaction and hold promise to uncover the physical nature of hydrophobic effects. With improved understanding of hydrophobic interaction, intrinsic interaction mechanisms of many biological and chemical pathways can be better elucidated, and novel devices/processes can be developed with capacity to modulate and control the hydrophobic effects from the molecular to the macroscopic scale.

Study of Evaporation Rate of Water in Hydrophobic Confinement using Forward Flux Sampling

NASA Astrophysics Data System (ADS)

Sharma, Sumit; Debenedetti, Pablo G.

2012-02-01

Drying of hydrophobic cavities is of interest in understanding biological self assembly, protein stability and opening and closing of ion channels. Liquid-to-vapor transition of water in confinement is associated with large kinetic barriers which preclude its study using conventional simulation techniques. Using forward flux sampling to study the kinetics of the transition between two hydrophobic surfaces, we show that a) the free energy barriers to evaporation scale linearly with the distance between the two surfaces, d; b) the evaporation rates increase as the lateral size of the surfaces, L increases, and c) the transition state to evaporation for sufficiently large L is a cylindrical vapor cavity connecting the two hydrophobic surfaces. Finally, we decouple the effects of confinement geometry and surface chemistry on the evaporation rates.

Next Generation Community Based Unified Global Modeling System Development and Operational Implementation Strategies at NCEP

NASA Astrophysics Data System (ADS)

Tallapragada, V.

2017-12-01

NOAA's Next Generation Global Prediction System (NGGPS) has provided the unique opportunity to develop and implement a non-hydrostatic global model based on Geophysical Fluid Dynamics Laboratory (GFDL) Finite Volume Cubed Sphere (FV3) Dynamic Core at National Centers for Environmental Prediction (NCEP), making a leap-step advancement in seamless prediction capabilities across all spatial and temporal scales. Model development efforts are centralized with unified model development in the NOAA Environmental Modeling System (NEMS) infrastructure based on Earth System Modeling Framework (ESMF). A more sophisticated coupling among various earth system components is being enabled within NEMS following National Unified Operational Prediction Capability (NUOPC) standards. The eventual goal of unifying global and regional models will enable operational global models operating at convective resolving scales. Apart from the advanced non-hydrostatic dynamic core and coupling to various earth system components, advanced physics and data assimilation techniques are essential for improved forecast skill. NGGPS is spearheading ambitious physics and data assimilation strategies, concentrating on creation of a Common Community Physics Package (CCPP) and Joint Effort for Data Assimilation Integration (JEDI). Both initiatives are expected to be community developed, with emphasis on research transitioning to operations (R2O). The unified modeling system is being built to support the needs of both operations and research. Different layers of community partners are also established with specific roles/responsibilities for researchers, core development partners, trusted super-users, and operations. Stakeholders are engaged at all stages to help drive the direction of development, resources allocations and prioritization. This talk presents the current and future plans of unified model development at NCEP for weather, sub-seasonal, and seasonal climate prediction applications with special emphasis on implementation of NCEP FV3 Global Forecast System (GFS) and Global Ensemble Forecast System (GEFS) into operations by 2019.

Rating Scales for Dystonia in Cerebral Palsy: Reliability and Validity

ERIC Educational Resources Information Center

Monbaliu, E.; Ortibus, E.; Roelens, F.; Desloovere, K.; Deklerck, J.; Prinzie, P.; De Cock, P.; Feys, H.

2010-01-01

Aim: This study investigated the reliability and validity of the Barry-Albright Dystonia Scale (BADS), the Burke-Fahn-Marsden Movement Scale (BFMMS), and the Unified Dystonia Rating Scale (UDRS) in patients with bilateral dystonic cerebral palsy (CP). Method: Three raters independently scored videotapes of 10 patients (five males, five females;…

Microphysics in the Multi-Scale Modeling Systems with Unified Physics

NASA Technical Reports Server (NTRS)

Tao, Wei-Kuo; Chern, J.; Lamg, S.; Matsui, T.; Shen, B.; Zeng, X.; Shi, R.

2011-01-01

In recent years, exponentially increasing computer power has extended Cloud Resolving Model (CRM) integrations from hours to months, the number of computational grid points from less than a thousand to close to ten million. Three-dimensional models are now more prevalent. Much attention is devoted to precipitating cloud systems where the crucial 1-km scales are resolved in horizontal domains as large as 10,000 km in two-dimensions, and 1,000 x 1,000 km2 in three-dimensions. Cloud resolving models now provide statistical information useful for developing more realistic physically based parameterizations for climate models and numerical weather prediction models. It is also expected that NWP and mesoscale model can be run in grid size similar to cloud resolving model through nesting technique. Recently, a multi-scale modeling system with unified physics was developed at NASA Goddard. It consists of (l) a cloud-resolving model (Goddard Cumulus Ensemble model, GCE model), (2) a regional scale model (a NASA unified weather research and forecast, WRF), (3) a coupled CRM and global model (Goddard Multi-scale Modeling Framework, MMF), and (4) a land modeling system. The same microphysical processes, long and short wave radiative transfer and land processes and the explicit cloud-radiation, and cloud-surface interactive processes are applied in this multi-scale modeling system. This modeling system has been coupled with a multi-satellite simulator to use NASA high-resolution satellite data to identify the strengths and weaknesses of cloud and precipitation processes simulated by the model. In this talk, the microphysics developments of the multi-scale modeling system will be presented. In particular, the results from using multi-scale modeling system to study the heavy precipitation processes will be presented.

Self-stigma among concealable minorities in Hong Kong: conceptualization and unified measurement.

PubMed

Mak, Winnie W S; Cheung, Rebecca Y M

2010-04-01

Self-stigma refers to the internalized stigma that individuals may have toward themselves as a result of their minority status. Not only can self-stigma dampen the mental health of individuals, it can deter them from seeking professional help lest disclosing their minority status lead to being shunned by service providers. No unified instrument has been developed to measure consistently self-stigma that could be applied to different concealable minority groups. The present study presented findings based on 4 studies on the development and validation of the Self-Stigma Scale, conducted in Hong Kong with community samples of mental health consumers, recent immigrants from Mainland China, and sexual minorities. Upon a series of validation procedures, a 9-item Self-Stigma Scale-Short Form was developed. Initial support on its reliability and construct validity (convergent and criterion validities) were found among 3 stigmatized groups. Utility of this unified measure was to establish an empirical basis upon which self-stigma of different concealable minority groups could be assessed under the same dimensions. Health-care professionals could make use of this short scale to assess potential self-stigmatization among concealable minorities, which may hamper their treatment process as well as their overall well-being.

Unilateral pedunculopontine stimulation improves falls in Parkinson's disease.

PubMed

Moro, Elena; Hamani, Clement; Poon, Yu-Yan; Al-Khairallah, Thamar; Dostrovsky, Jonathan O; Hutchison, William D; Lozano, Andres M

2010-01-01

Postural instability and falls are a major source of disability in patients with advanced Parkinson's disease. These problems are currently not well addressed by either pharmacotherapy nor by subthalamic nucleus deep-brain stimulation surgery. The neuroanatomical substrates of posture and gait are poorly understood but a number of important observations suggest a major role for the pedunculopontine nucleus and adjacent areas in the brainstem. We conducted a double-blinded evaluation of unilateral pedunculopontine nucleus deep-brain stimulation in a pilot study in six advanced Parkinson's disease patients with significant gait and postural abnormalities. There was no significant difference in the double-blinded on versus off stimulation Unified Parkinson's Disease Rating Scale motor scores after 3 or 12 months of continuous stimulation and no improvements in the Unified Parkinson's Disease Rating Scale part III scores compared to baseline. In contrast, patients reported a significant reduction in falls in the on and off medication states both at 3 and 12 months after pedunculopontine nucleus deep-brain stimulation as captured in the Unified Parkinson's Disease Rating Scale part II scores. Our results suggest that pedunculopontine nucleus deep-brain stimulation may be effective in preventing falls in patients with advanced Parkinson's disease but that further evaluation of this procedure is required.

The new view of hydrophobic free energy.

PubMed

Baldwin, Robert L

2013-04-17

In the new view, hydrophobic free energy is measured by the work of solute transfer of hydrocarbon gases from vapor to aqueous solution. Reasons are given for believing that older values, measured by solute transfer from a reference solvent to water, are not quantitatively correct. The hydrophobic free energy from gas-liquid transfer is the sum of two opposing quantities, the cavity work (unfavorable) and the solute-solvent interaction energy (favorable). Values of the interaction energy have been found by simulation for linear alkanes and are used here to find the cavity work, which scales linearly with molar volume, not accessible surface area. The hydrophobic free energy is the dominant factor driving folding as judged by the heat capacity change for transfer, which agrees with values for solvating hydrocarbon gases. There is an apparent conflict with earlier values of hydrophobic free energy from studies of large-to-small mutations and an explanation is given. Copyright © 2013 Federation of European Biochemical Societies. Published by Elsevier B.V. All rights reserved.

Selective on site separation and detection of molecules in diluted solutions with super-hydrophobic clusters of plasmonic nanoparticles.

PubMed

Gentile, Francesco; Coluccio, Maria Laura; Zaccaria, Remo Proietti; Francardi, Marco; Cojoc, Gheorghe; Perozziello, Gerardo; Raimondo, Raffaella; Candeloro, Patrizio; Di Fabrizio, Enzo

2014-07-21

Super-hydrophobic surfaces are bio-inspired interfaces with a superficial texture that, in its most common evolution, is formed by a periodic lattice of silicon micro-pillars. Similar surfaces reveal superior properties compared to conventional flat surfaces, including very low friction coefficients. In this work, we modified meso-porous silicon micro-pillars to incorporate networks of metal nano-particles into the porous matrix. In doing so, we obtained a multifunctional-hierarchical system in which (i) at a larger micrometric scale, the super-hydrophobic pillars bring the molecules dissolved in an ultralow-concentration droplet to the active sites of the device, (ii) at an intermediate meso-scale, the meso-porous silicon film adsorbs the low molecular weight content of the solution and, (iii) at a smaller nanometric scale, the aggregates of silver nano-particles would measure the target molecules with unprecedented sensitivity. In the results, we demonstrated how this scheme can be utilized to isolate and detect small molecules in a diluted solution in very low abundance ranges. The presented platform, coupled to Raman or other spectroscopy techniques, is a realistic candidate for the protein expression profiling of biological fluids.

A unified model explains commonness and rarity on coral reefs.

PubMed

Connolly, Sean R; Hughes, Terry P; Bellwood, David R

2017-04-01

Abundance patterns in ecological communities have important implications for biodiversity maintenance and ecosystem functioning. However, ecological theory has been largely unsuccessful at capturing multiple macroecological abundance patterns simultaneously. Here, we propose a parsimonious model that unifies widespread ecological relationships involving local aggregation, species-abundance distributions, and species associations, and we test this model against the metacommunity structure of reef-building corals and coral reef fishes across the western and central Pacific. For both corals and fishes, the unified model simultaneously captures extremely well local species-abundance distributions, interspecific variation in the strength of spatial aggregation, patterns of community similarity, species accumulation, and regional species richness, performing far better than alternative models also examined here and in previous work on coral reefs. Our approach contributes to the development of synthetic theory for large-scale patterns of community structure in nature, and to addressing ongoing challenges in biodiversity conservation at macroecological scales. © 2017 The Authors. Ecology Letters published by CNRS and John Wiley & Sons Ltd.

Proportional Reasoning Ability and Concepts of Scale: Surface Area to Volume Relationships in Science

ERIC Educational Resources Information Center

Taylor, Amy; Jones, Gail

2009-01-01

The "National Science Education Standards" emphasise teaching unifying concepts and processes such as basic functions of living organisms, the living environment, and scale. Scale influences science processes and phenomena across the domains. One of the big ideas of scale is that of surface area to volume. This study explored whether or not there…

Mapping Hydrophobicity on the Protein Molecular Surface at Atom-Level Resolution

PubMed Central

Nicolau Jr., Dan V.; Paszek, Ewa; Fulga, Florin; Nicolau, Dan V.

2014-01-01

A precise representation of the spatial distribution of hydrophobicity, hydrophilicity and charges on the molecular surface of proteins is critical for the understanding of the interaction with small molecules and larger systems. The representation of hydrophobicity is rarely done at atom-level, as this property is generally assigned to residues. A new methodology for the derivation of atomic hydrophobicity from any amino acid-based hydrophobicity scale was used to derive 8 sets of atomic hydrophobicities, one of which was used to generate the molecular surfaces for 35 proteins with convex structures, 5 of which, i.e., lysozyme, ribonuclease, hemoglobin, albumin and IgG, have been analyzed in more detail. Sets of the molecular surfaces of the model proteins have been constructed using spherical probes with increasingly large radii, from 1.4 to 20 Å, followed by the quantification of (i) the surface hydrophobicity; (ii) their respective molecular surface areas, i.e., total, hydrophilic and hydrophobic area; and (iii) their relative densities, i.e., divided by the total molecular area; or specific densities, i.e., divided by property-specific area. Compared with the amino acid-based formalism, the atom-level description reveals molecular surfaces which (i) present an approximately two times more hydrophilic areas; with (ii) less extended, but between 2 to 5 times more intense hydrophilic patches; and (iii) 3 to 20 times more extended hydrophobic areas. The hydrophobic areas are also approximately 2 times more hydrophobicity-intense. This, more pronounced “leopard skin”-like, design of the protein molecular surface has been confirmed by comparing the results for a restricted set of homologous proteins, i.e., hemoglobins diverging by only one residue (Trp37). These results suggest that the representation of hydrophobicity on the protein molecular surfaces at atom-level resolution, coupled with the probing of the molecular surface at different geometric resolutions, can capture processes that are otherwise obscured to the amino acid-based formalism. PMID:25462574

Impact of natural organic matter on uranium transport through saturated geologic materials: from molecular to column scale.

PubMed

Yang, Yu; Saiers, James E; Xu, Na; Minasian, Stefan G; Tyliszczak, Tolek; Kozimor, Stosh A; Shuh, David K; Barnett, Mark O

2012-06-05

The risk stemming from human exposure to actinides via the groundwater track has motivated numerous studies on the transport of radionuclides within geologic environments; however, the effects of waterborne organic matter on radionuclide mobility are still poorly understood. In this study, we compared the abilities of three humic acids (HAs) (obtained through sequential extraction of a peat soil) to cotransport hexavalent uranium (U) within water-saturated sand columns. Relative breakthrough concentrations of U measured upon elution of 18 pore volumes increased from undetectable levels (<0.001) in an experiment without HAs to 0.17 to 0.55 in experiments with HAs. The strength of the HA effect on U mobility was positively correlated with the hydrophobicity of organic matter and NMR-detected content of alkyl carbon, which indicates the possible importance of hydrophobic organic matter in facilitating U transport. Carbon and uranium elemental maps collected with a scanning transmission X-ray microscope (STXM) revealed uneven microscale distribution of U. Such molecular- and column-scale data provide evidence for a critical role of hydrophobic organic matter in the association and cotransport of U by HAs. Therefore, evaluations of radionuclide transport within subsurface environments should consider the chemical characteristics of waterborne organic substances, especially hydrophobic organic matter.

Role of Spatial Ionic Distribution on the Energetics of Hydrophobic Assembly and Properties of the Water/Hydrophobe Interface†

PubMed Central

Bauer, Brad A.; Ou, Shuching; Patel, Sandeep

2014-01-01

We present results from all-atom molecular dynamics simulations of large-scale hydrophobic plates solvated in NaCl and NaI salt solutions. As observed in studies of ions at the air-water interface, the density of iodide near the water-plate interface is significantly enhanced relative to chloride and in the bulk. This allows for the partial hydration of iodide while chloride remains more fully hydrated. In 1M solutions, iodide directly pushes the hydrophobes together (contributing −2.51 kcal/mol) to the PMF. Chloride, however, strengthens the water-induced contribution to the PMF by ~ −2.84 kcal/mol. These observations are enhanced in 3M solutions, consistent with the increased ion density in the vicinity of the hydrophobes. The different salt solutions influence changes in the critical hydrophobe separation distance and characteristic wetting/dewetting transitions. These differences are largely influenced by the ion-specific expulsion of iodide from bulk water. Results of this study are of general interest to the study of ions at interfaces and may lend insight to the mechanisms underlying the Hofmeister series. PMID:22231014

Low-Cost and Scaled-Up Production of Fluorine-Free, Substrate-Independent, Large-Area Superhydrophobic Coatings Based on Hydroxyapatite Nanowire Bundles.

PubMed

Chen, Fei-Fei; Yang, Zi-Yue; Zhu, Ying-Jie; Xiong, Zhi-Chao; Dong, Li-Ying; Lu, Bing-Qiang; Wu, Jin; Yang, Ri-Long

2018-01-09

To date, the scaled-up production and large-area applications of superhydrophobic coatings are limited because of complicated procedures, environmentally harmful fluorinated compounds, restrictive substrates, expensive equipment, and raw materials usually involved in the fabrication process. Herein, the facile, low-cost, and green production of superhydrophobic coatings based on hydroxyapatite nanowire bundles (HNBs) is reported. Hydrophobic HNBs are synthesised by using a one-step solvothermal method with oleic acid as the structure-directing and hydrophobic agent. During the reaction process, highly hydrophobic C-H groups of oleic acid molecules can be attached in situ to the surface of HNBs through the chelate interaction between Ca 2+ ions and carboxylic groups. This facile synthetic method allows the scaled-up production of HNBs up to about 8 L, which is the largest production scale of superhydrophobic paint based on HNBs ever reported. In addition, the design of the 100 L reaction system is also shown. The HNBs can be coated on any substrate with an arbitrary shape by the spray-coating technique. The self-cleaning ability in air and oil, high-temperature stability, and excellent mechanical durability of the as-prepared superhydrophobic coatings are demonstrated. More importantly, the HNBs are coated on large-sized practical objects to form large-area superhydrophobic coatings. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Theory and simulation of explicit solvent effects on protein folding in vitro and in vivo

NASA Astrophysics Data System (ADS)

England, Jeremy L.

The aim of this work is to develop theoretical tools for understanding what happens to water that is confined in amphipathic cavities, and for testing the consequences of this understanding for protein folding in vitro and in vivo. We begin in the first chapter with a brief review of the theoretical and simulation literature on the hydrophobic effect and the aqueous solvation of charged species that also puts forward a simple theoretical framework within which various solvation phenomena reported in past studies may be unified. Subsequently, in the second chapter we also review past computational and theoretical work on the specific question of how chaperonin complexes assist the folding of their substrates. With the context set, we turn in Chapter 3 to the case of an open system with water trapped between hydrophobic plates that experiences a uniform electric field normal to and between the plates. Classic bulk theory of electrostriction in polarizable fluids tells us that the electric field should cause an increase in local water density as it rises, yet some simulations have suggested the opposite. We present a mean-field Potts model we have developed to explain this discrepancy, and show how such a simple, coarse-grained lattice description can capture the fundamental consequences of the fact that external electric fields can frustrate the hydrogen bond network in confined water. Chapter 4 continues to pursue the issue of solvent evacuation between hydrophobic plates, but focuses on the impact of chemical denaturants on hydrophobic effects using molecular dynamics simulations of hydrophobic dewetting. We find that while urea and guanidinium have similar qualitative effects at the bulk level, they seem to differ in the microscopic mechanism by which they denature proteins, although both inhibit the onset of dewetting. Lastly, Chapters 5 and 6 examine the potential importance of solvent-mediated forces to protein folding in vivo. Chapter 5 develops a Landau-Ginzburg-type model for solvent free energy and lays out a theoretical argument for a mechanism by which chaperonins may promote the folding of their substrates through a local enhancement of the hydrophobic effect. With this argument in hand, we show results in Chapter 6 from molecular dynamics simulations we performed of different mutants of the bacterial chaperonin GroEL, which demonstrate that the hydrophilicity of the chaperonin cavity correlates with the experimentally measured ability of the cavity to facilitate folding.

Unified Phase Diagram for Iron-Based Superconductors.

PubMed

Gu, Yanhong; Liu, Zhaoyu; Xie, Tao; Zhang, Wenliang; Gong, Dongliang; Hu, Ding; Ma, Xiaoyan; Li, Chunhong; Zhao, Lingxiao; Lin, Lifang; Xu, Zhuang; Tan, Guotai; Chen, Genfu; Meng, Zi Yang; Yang, Yi-Feng; Luo, Huiqian; Li, Shiliang

2017-10-13

High-temperature superconductivity is closely adjacent to a long-range antiferromagnet, which is called a parent compound. In cuprates, all parent compounds are alike and carrier doping leads to superconductivity, so a unified phase diagram can be drawn. However, the properties of parent compounds for iron-based superconductors show significant diversity and both carrier and isovalent dopings can cause superconductivity, which casts doubt on the idea that there exists a unified phase diagram for them. Here we show that the ordered moments in a variety of iron pnictides are inversely proportional to the effective Curie constants of their nematic susceptibility. This unexpected scaling behavior suggests that the magnetic ground states of iron pnictides can be achieved by tuning the strength of nematic fluctuations. Therefore, a unified phase diagram can be established where superconductivity emerges from a hypothetical parent compound with a large ordered moment but weak nematic fluctuations, which suggests that iron-based superconductors are strongly correlated electron systems.

Rotational relaxation time as unifying time scale for polymer and fiber drag reduction

NASA Astrophysics Data System (ADS)

Boelens, A. M. P.; Muthukumar, M.

2016-05-01

Using hybrid direct numerical simulation plus Langevin dynamics, a comparison is performed between polymer and fiber stress tensors in turbulent flow. The stress tensors are found to be similar, suggesting a common drag reducing mechanism in the onset regime for both flexible polymers and rigid fibers. Since fibers do not have an elastic backbone, this must be a viscous effect. Analysis of the viscosity tensor reveals that all terms are negligible, except the off-diagonal shear viscosity associated with rotation. Based on this analysis, we identify the rotational orientation time as the unifying time scale setting a new time criterion for drag reduction by both flexible polymers and rigid fibers.

Rotational relaxation time as unifying time scale for polymer and fiber drag reduction.

PubMed

Boelens, A M P; Muthukumar, M

2016-05-01

Using hybrid direct numerical simulation plus Langevin dynamics, a comparison is performed between polymer and fiber stress tensors in turbulent flow. The stress tensors are found to be similar, suggesting a common drag reducing mechanism in the onset regime for both flexible polymers and rigid fibers. Since fibers do not have an elastic backbone, this must be a viscous effect. Analysis of the viscosity tensor reveals that all terms are negligible, except the off-diagonal shear viscosity associated with rotation. Based on this analysis, we identify the rotational orientation time as the unifying time scale setting a new time criterion for drag reduction by both flexible polymers and rigid fibers.

Unifying Theory of Low-Energy Nuclear Reaction and Transmutation Processes in Deuterated/hydrogenated Metals, Acoustic Cavitation, Glow Discharge, and Deuteron Beam Experiments

NASA Astrophysics Data System (ADS)

Kim, Yeong E.; Zubarev, Alexander L.

The most basic theoretical challenge for understanding low-energy nuclear reaction (LENR) and transmutation reaction (LETR) in condensed matters is to find mechanisms by which the large Coulomb barrier between fusing nuclei can be overcome. A unifying theory of LENR and LETR has been developed to provide possible mechanisms for the LENR and LETR processes in matters based on high-density nano-scale and micro-scale quantum plasmas. It is shown that recently developed theoretical models based on Bose-Einstein Fusion (BEF) mechanism and Quantum Plasma Nuclear Fusion (QPNF) mechanism are applicable to the results of many different types of LENR and LETR experiments.

Quantum-gravity predictions for the fine-structure constant

NASA Astrophysics Data System (ADS)

Eichhorn, Astrid; Held, Aaron; Wetterich, Christof

2018-07-01

Asymptotically safe quantum fluctuations of gravity can uniquely determine the value of the gauge coupling for a large class of grand unified models. In turn, this makes the electromagnetic fine-structure constant calculable. The balance of gravity and matter fluctuations results in a fixed point for the running of the gauge coupling. It is approached as the momentum scale is lowered in the transplanckian regime, leading to a uniquely predicted value of the gauge coupling at the Planck scale. The precise value of the predicted fine-structure constant depends on the matter content of the grand unified model. It is proportional to the gravitational fluctuation effects for which computational uncertainties remain to be settled.

Femtosecond movies of water near interfaces at sub-Angstrom resolution

NASA Astrophysics Data System (ADS)

Coridan, Robert; Hwee Lai, Ghee; Schmidt, Nathan; Abbamonte, Peter; Wong, Gerard C. L.

2010-03-01

The behavior of liquid water near interfaces with nanoscopic variations in chemistry influences a broad range of phenomena in biology. Using inelastic x-ray scattering (IXS) data from 3rd-generation synchrotron x-ray sources, we reconstruct the Greens function of liquid water, which describes the å-scale spatial and femtosecond-scale temporal evolution of density fluctuations. We extend this response function formalism to reconstruct the evolution of hydration structures near dynamic surfaces with different charge distributions, in order to define more precisely the molecular signature of hydrophilicity and hydrophobicity. Moreover, we investigate modifications to surface hydration structures and dynamics as the size of hydrophilic and hydrophobic patches are varied.

Hydrophobic-Interaction-Induced Stiffening of α -Synuclein Fibril Networks

NASA Astrophysics Data System (ADS)

Semerdzhiev, Slav A.; Lindhoud, Saskia; Stefanovic, Anja; Subramaniam, Vinod; van der Schoot, Paul; Claessens, Mireille M. A. E.

2018-05-01

In water, networks of semiflexible fibrils of the protein α -synuclein stiffen significantly with increasing temperature. We make plausible that this reversible stiffening is a result of hydrophobic contacts between the fibrils that become more prominent with increasing temperature. The good agreement of our experimentally observed temperature dependence of the storage modulus of the network with a scaling theory linking network elasticity with reversible cross-linking enables us to quantify the endothermic binding enthalpy and estimate the effective size of hydrophobic patches on the fibril surface. Our findings may not only shed light on the role of amyloid deposits in disease conditions, but can also inspire new approaches for the design of thermoresponsive materials.

Hydrophobic-Interaction-Induced Stiffening of α-Synuclein Fibril Networks.

PubMed

Semerdzhiev, Slav A; Lindhoud, Saskia; Stefanovic, Anja; Subramaniam, Vinod; van der Schoot, Paul; Claessens, Mireille M A E

2018-05-18

In water, networks of semiflexible fibrils of the protein α-synuclein stiffen significantly with increasing temperature. We make plausible that this reversible stiffening is a result of hydrophobic contacts between the fibrils that become more prominent with increasing temperature. The good agreement of our experimentally observed temperature dependence of the storage modulus of the network with a scaling theory linking network elasticity with reversible cross-linking enables us to quantify the endothermic binding enthalpy and estimate the effective size of hydrophobic patches on the fibril surface. Our findings may not only shed light on the role of amyloid deposits in disease conditions, but can also inspire new approaches for the design of thermoresponsive materials.

Macro and micro wettability of hydrophobic siloxane films with hierarchical surface roughness

NASA Astrophysics Data System (ADS)

Terpilowski, Konrad; Goncharuk, Olena; Gun’ko, Vladimir M.

2018-07-01

A method has been proposed to control the macro- and micro-wetting properties of hydrophobic surfaces through changes in the roughness due to modifying siloxane films with silica microparticles (MP). An experimental and theoretical analysis of macro- and micro-wettability dependence on the roughness of a film surface was carried out by combination of SEM and XPS methods with evaluation of equilibrium contact angles from Tadmor’s equation. SEM images (environmental mode) allowed characterizing the mosaic hydrophobicity/hydrophilicity of the siloxane film surface. Hydrophobic siloxane films filled with silica MP were synthesized on the plasma activated and non-activated glass substrates by the sol-gel dip-coating method using tetraethylorthosilicate based precursor compositions with subsequent reaction with hexamethyldisilazane. The values of water contact angles higher than 150° indicating a superhydrophobic effect were observed for films with combining nano- and micro-hierarchical roughness. Moreover, considering wettability on the micro scale the hybrid effect was discovered and confirmed by the SEM and XPS studies showing the presence of not only hydrophobic but also hydrophilic surface domains.

Particle stabilized aqueous foams at different length scales: synergy between silica particles and alkylamines.

PubMed

Carl, Adrian; Bannuscher, Anne; von Klitzing, Regine

2015-02-10

Nanoparticles can be efficient foaming agents. Yet, the detailed mechanisms of foam stabilization by these particles remain unclear. In most cases, the foamability and foam stability of a system have to be determined empirically. We used a multiscale approach to reveal how the microscopic properties of the nanoparticle dispersion are translated into their foaming behavior at the macroscopic scale. As a model system we used silica nanoparticles that were hydrophobized by the in situ adsorption of short-chain alkylamines of chain length C5 to C8. We used fluorescence spectroscopy and electrophoretic mobility measurements to characterize the bulk behavior of the nanoparticles with adsorbed amines. The interfacial behavior was probed by compressing particle monolayers while monitoring the surface tension. The macroscopic foamability and foam stability were evaluated. There are strong correlations between the system properties at all length scales. The most prominent effects are observed at a critical bulk concentration of amines at which the nanoparticles start to aggregate due to hydrophobic interactions. Our study shows how the foam properties are related to the features of the bulk dispersions and to the ordering of particles at the air/water interface. The present results help to understand the surfactant concentration dependent stages of foaming behavior of in situ hydrophobized nanoparticles.

Unifying Inference of Meso-Scale Structures in Networks.

PubMed

Tunç, Birkan; Verma, Ragini

2015-01-01

Networks are among the most prevalent formal representations in scientific studies, employed to depict interactions between objects such as molecules, neuronal clusters, or social groups. Studies performed at meso-scale that involve grouping of objects based on their distinctive interaction patterns form one of the main lines of investigation in network science. In a social network, for instance, meso-scale structures can correspond to isolated social groupings or groups of individuals that serve as a communication core. Currently, the research on different meso-scale structures such as community and core-periphery structures has been conducted via independent approaches, which precludes the possibility of an algorithmic design that can handle multiple meso-scale structures and deciding which structure explains the observed data better. In this study, we propose a unified formulation for the algorithmic detection and analysis of different meso-scale structures. This facilitates the investigation of hybrid structures that capture the interplay between multiple meso-scale structures and statistical comparison of competing structures, all of which have been hitherto unavailable. We demonstrate the applicability of the methodology in analyzing the human brain network, by determining the dominant organizational structure (communities) of the brain, as well as its auxiliary characteristics (core-periphery).

Cosmological baryon number domain structure from symmetry-breaking in grand unified field theories

NASA Technical Reports Server (NTRS)

Brown, R. W.; Stecker, F. W.

1979-01-01

It is suggested that grand unified field theories with spontaneous symmetry breaking in the very early big-bang can lead more naturally to a baryon symmetric cosmology with a domain structure than to a totally baryon asymmetric cosmology. The symmetry is broken in a randomized manner in causally independent domains, favoring neither a baryon nor an antibaryon excess on a universal scale. Arguments in favor of this cosmology and observational tests are discussed.

Cosmological baryon-number domain structure from symmetry breaking in grand unified field theories

NASA Technical Reports Server (NTRS)

Brown, R. W.; Stecker, F. W.

1979-01-01

It is suggested that grand unified field theories with spontaneous symmetry breaking in the very early big bang can lead more naturally to a baryon-symmetric cosmology with a domain structure than to a totally baryon-asymmetric cosmology. The symmetry is broken in a randomized manner in causally independent domains, favoring neither a baryon nor an antibaryon excess on a universal scale. Arguments in favor of this cosmology and observational tests are discussed.

Temperature effect on the small-to-large crossover lengthscale of hydrophobic hydration

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

Djikaev, Y. S., E-mail: idjikaev@buffalo.edu; Ruckenstein, E.

2013-11-14

The thermodynamics of hydration is expected to change gradually from entropic for small solutes to enthalpic for large ones. The small-to-large crossover lengthscale of hydrophobic hydration depends on the thermodynamic conditions of the solvent such as temperature, pressure, presence of additives, etc. We attempt to shed some light on the temperature dependence of the crossover lengthscale by using a probabilistic approach to water hydrogen bonding that allows one to obtain an analytic expression for the number of bonds per water molecule as a function of both its distance to a solute and solute radius. Incorporating that approach into the densitymore » functional theory, one can examine the solute size effects on its hydration over the entire small-to-large lengthscale range at a series of different temperatures. Knowing the dependence of the hydration free energy on the temperature and solute size, one can also obtain its enthalpic and entropic contributions as functions of both temperature and solute size. These functions can provide some interesting insight into the temperature dependence of the crossover lengthscale of hydrophobic hydration. The model was applied to the hydration of spherical particles of various radii in water in the temperature range from T = 293.15 K to T = 333.15 K. The model predictions for the temperature dependence of the hydration free energy of small hydrophobes are consistent with the experimental and simulational data on the hydration of simple molecular solutes. Three alternative definitions for the small-to-large crossover length-scale of hydrophobic hydration are proposed, and their temperature dependence is obtained. Depending on the definition and temperature, the small-to-large crossover in the hydration mechanism is predicted to occur for hydrophobes of radii from one to several nanometers. Independent of its definition, the crossover length-scale is predicted to decrease with increasing temperature.« less

Breakup Behavior of a Capillary Bridge on a Hydrophobic Stripe Separating Two Hydrophilic Stripes

NASA Astrophysics Data System (ADS)

Hartmann, Maximilian; Hardt, Steffen

2017-11-01

The breakup dynamics of a capillary bridge on a hydrophobic area between two liquid filaments occupying two parallel hydrophilic stripes is studied experimentally. In addition calculations with the finite-element software Surface Evolver are performed to obtain the corresponding stable minimal surfaces. Droplets of de-ionized water are placed on substrates with alternating hydrophilic and hydrophobic stripes of different width. Their volume decreases by evaporation. This results in a droplet shaped as the letter ``H'' covering two hydrophilic stripes separated by one hydrophobic stripe. The width of the capillary bridge d(t) on the hydrophobic stripe during the breakup process is observed using a high-speed camera mounted on a bright-field microscope. The results of the experiments and the numerical studies show that the critical width dcrit, indicating the point where the capillary bridge becomes unstable, mainly depends on the width ratio of the hydrophilic and hydrophobic stripes. It is found that the time derivative of d(t) first decreases after dcrit has been reached. The final breakup dynamics then follows a t 2 / 3 scaling. We kindly acknowledge the financial support by the German Research Foundation (DFG) within the Collaborative Research Centre 1194 ``Interaction of Transport and Wetting Processes'', Project A02a.

A CPT for Improving Turbulence and Cloud Processes in the NCEP Global Models

NASA Astrophysics Data System (ADS)

Krueger, S. K.; Moorthi, S.; Randall, D. A.; Pincus, R.; Bogenschutz, P.; Belochitski, A.; Chikira, M.; Dazlich, D. A.; Swales, D. J.; Thakur, P. K.; Yang, F.; Cheng, A.

2016-12-01

Our Climate Process Team (CPT) is based on the premise that the NCEP (National Centers for Environmental Prediction) global models can be improved by installing an integrated, self-consistent description of turbulence, clouds, deep convection, and the interactions between clouds and radiative and microphysical processes. The goal of our CPT is to unify the representation of turbulence and subgrid-scale (SGS) cloud processes and to unify the representation of SGS deep convective precipitation and grid-scale precipitation as the horizontal resolution decreases. We aim to improve the representation of small-scale phenomena by implementing a PDF-based SGS turbulence and cloudiness scheme that replaces the boundary layer turbulence scheme, the shallow convection scheme, and the cloud fraction schemes in the GFS (Global Forecast System) and CFS (Climate Forecast System) global models. We intend to improve the treatment of deep convection by introducing a unified parameterization that scales continuously between the simulation of individual clouds when and where the grid spacing is sufficiently fine and the behavior of a conventional parameterization of deep convection when and where the grid spacing is coarse. We will endeavor to improve the representation of the interactions of clouds, radiation, and microphysics in the GFS/CFS by using the additional information provided by the PDF-based SGS cloud scheme. The team is evaluating the impacts of the model upgrades with metrics used by the NCEP short-range and seasonal forecast operations.

A Multi-scale Modeling System with Unified Physics to Study Precipitation Processes

NASA Astrophysics Data System (ADS)

Tao, W. K.

2017-12-01

In recent years, exponentially increasing computer power has extended Cloud Resolving Model (CRM) integrations from hours to months, the number of computational grid points from less than a thousand to close to ten million. Three-dimensional models are now more prevalent. Much attention is devoted to precipitating cloud systems where the crucial 1-km scales are resolved in horizontal domains as large as 10,000 km in two-dimensions, and 1,000 x 1,000 km2 in three-dimensions. Cloud resolving models now provide statistical information useful for developing more realistic physically based parameterizations for climate models and numerical weather prediction models. It is also expected that NWP and mesoscale model can be run in grid size similar to cloud resolving model through nesting technique. Recently, a multi-scale modeling system with unified physics was developed at NASA Goddard. It consists of (1) a cloud-resolving model (Goddard Cumulus Ensemble model, GCE model), (2) a regional scale model (a NASA unified weather research and forecast, WRF), and (3) a coupled CRM and global model (Goddard Multi-scale Modeling Framework, MMF). The same microphysical processes, long and short wave radiative transfer and land processes and the explicit cloud-radiation, and cloud-land surface interactive processes are applied in this multi-scale modeling system. This modeling system has been coupled with a multi-satellite simulator to use NASA high-resolution satellite data to identify the strengths and weaknesses of cloud and precipitation processes simulated by the model. In this talk, a review of developments and applications of the multi-scale modeling system will be presented. In particular, the results from using multi-scale modeling system to study the precipitation, processes and their sensitivity on model resolution and microphysics schemes will be presented. Also how to use of the multi-satellite simulator to improve precipitation processes will be discussed.

A unifying framework for systems modeling, control systems design, and system operation

NASA Technical Reports Server (NTRS)

Dvorak, Daniel L.; Indictor, Mark B.; Ingham, Michel D.; Rasmussen, Robert D.; Stringfellow, Margaret V.

2005-01-01

Current engineering practice in the analysis and design of large-scale multi-disciplinary control systems is typified by some form of decomposition- whether functional or physical or discipline-based-that enables multiple teams to work in parallel and in relative isolation. Too often, the resulting system after integration is an awkward marriage of different control and data mechanisms with poor end-to-end accountability. System of systems engineering, which faces this problem on a large scale, cries out for a unifying framework to guide analysis, design, and operation. This paper describes such a framework based on a state-, model-, and goal-based architecture for semi-autonomous control systems that guides analysis and modeling, shapes control system software design, and directly specifies operational intent. This paper illustrates the key concepts in the context of a large-scale, concurrent, globally distributed system of systems: NASA's proposed Array-based Deep Space Network.

A complete solution classification and unified algorithmic treatment for the one- and two-step asymmetric S-transverse mass event scale statistic

NASA Astrophysics Data System (ADS)

Walker, Joel W.

2014-08-01

The M T2, or "s-transverse mass", statistic was developed to associate a parent mass scale to a missing transverse energy signature, given that escaping particles are generally expected in pairs, while collider experiments are sensitive to just a single transverse momentum vector sum. This document focuses on the generalized extension of that statistic to asymmetric one- and two-step decay chains, with arbitrary child particle masses and upstream missing transverse momentum. It provides a unified theoretical formulation, complete solution classification, taxonomy of critical points, and technical algorithmic prescription for treatment of the event scale. An implementation of the described algorithm is available for download, and is also a deployable component of the author's selection cut software package AEAC uS (Algorithmic Event Arbiter and C ut Selector). appendices address combinatoric event assembly, algorithm validation, and a complete pseudocode.

Theoretical Modeling of Molecular Mechanisms, Time Scales, and Strains in Prion Diseases

DTIC Science & Technology

2006-07-01

head region. The conformations shown are for Ab40, but Ab42 has similar conformations with two additional residues ( isoleucine and alanine) at the C...hydrophobicity of the C-terminus (see sequence in Fig. 4), as both are nonpolar and isoleucine is strongly hydrophobic. One might well ask, however, why...small change between isoleucine and valine. Unsurprisingly, the A2S mutant makes no change to insertion behavior (residue 2 is firmly in the upper

Molecular density functional theory of water describing hydrophobicity at short and long length scales

NASA Astrophysics Data System (ADS)

Jeanmairet, Guillaume; Levesque, Maximilien; Borgis, Daniel

2013-10-01

We present an extension of our recently introduced molecular density functional theory of water [G. Jeanmairet et al., J. Phys. Chem. Lett. 4, 619 (2013)] to the solvation of hydrophobic solutes of various sizes, going from angstroms to nanometers. The theory is based on the quadratic expansion of the excess free energy in terms of two classical density fields: the particle density and the multipolar polarization density. Its implementation requires as input a molecular model of water and three measurable bulk properties, namely, the structure factor and the k-dependent longitudinal and transverse dielectric susceptibilities. The fine three-dimensional water structure around small hydrophobic molecules is found to be well reproduced. In contrast, the computed solvation free-energies appear overestimated and do not exhibit the correct qualitative behavior when the hydrophobic solute is grown in size. These shortcomings are corrected, in the spirit of the Lum-Chandler-Weeks theory, by complementing the functional with a truncated hard-sphere functional acting beyond quadratic order in density, and making the resulting functional compatible with the Van-der-Waals theory of liquid-vapor coexistence at long range. Compared to available molecular simulations, the approach yields reasonable solvation structure and free energy of hard or soft spheres of increasing size, with a correct qualitative transition from a volume-driven to a surface-driven regime at the nanometer scale.

Rapid patterning of 'tunable' hydrophobic valves on disposable microchips by laser printer lithography.

PubMed

Ouyang, Yiwen; Wang, Shibo; Li, Jingyi; Riehl, Paul S; Begley, Matthew; Landers, James P

2013-05-07

We recently defined a method for fabricating multilayer microdevices using poly(ethylene terephthalate) transparency film and printer toner, and showed these could be successfully applied to DNA extraction and amplification (Duarte et al., Anal. Chem. 2011, 83, 5182-5189). Here, we advance the functionality of these microdevices with flow control enabled by hydrophobic valves patterned using laser printer lithography. Laser printer patterning of toner within the microchannel induces a dramatic change in surface hydrophobicity (change in contact angle of DI water from 51° to 111°) with good reproducibility. Moreover, the hydrophobicity of the surface can be controlled by altering the density of the patterned toner via varying the gray-scale setting on the laser printer, which consequently tunes the valve's burst pressure. Toner density provided a larger burst pressure bandwidth (158 ± 18 Pa to 573 ± 16 Pa) than could be achieved by varying channel geometry (492 ± 18 Pa to 573 ± 16 Pa). Finally, we used a series of tuned toner valves (with varied gray-scale) for passive valve-based fluidic transfer in a predictable manner through the architecture of a rotating PeT microdevice. While an elementary demonstration, this presents the possibility for simplistic and cost-effective microdevices with valved fluid flow control to be fabricated using nothing more than a laser printer, a laser cutter and a laminator.

LHC-scale left-right symmetry and unification

NASA Astrophysics Data System (ADS)

Arbeláez, Carolina; Romão, Jorge C.; Hirsch, Martin; Malinský, Michal

2014-02-01

We construct a comprehensive list of nonsupersymmetric standard model extensions with a low-scale left-right (LR)-symmetric intermediate stage that may be obtained as simple low-energy effective theories within a class of renormalizable SO(10) grand unified theories. Unlike the traditional "minimal" LR models many of our example settings support a perfect gauge coupling unification even if the LR scale is in the LHC domain at a price of only (a few copies of) one or two types of extra fields pulled down to the TeV-scale ballpark. We discuss the main aspects of a potentially realistic model building conforming the basic constraints from the quark and lepton sector flavor structure, proton decay limits, etc. We pay special attention to the theoretical uncertainties related to the limited information about the underlying unified framework in the bottom-up approach, in particular, to their role in the possible extraction of the LR-breaking scale. We observe a general tendency for the models without new colored states in the TeV domain to be on the verge of incompatibility with the proton stability constraints.

A Unified Multi-scale Model for Cross-Scale Evaluation and Integration of Hydrological and Biogeochemical Processes

NASA Astrophysics Data System (ADS)

Liu, C.; Yang, X.; Bailey, V. L.; Bond-Lamberty, B. P.; Hinkle, C.

2013-12-01

Mathematical representations of hydrological and biogeochemical processes in soil, plant, aquatic, and atmospheric systems vary with scale. Process-rich models are typically used to describe hydrological and biogeochemical processes at the pore and small scales, while empirical, correlation approaches are often used at the watershed and regional scales. A major challenge for multi-scale modeling is that water flow, biogeochemical processes, and reactive transport are described using different physical laws and/or expressions at the different scales. For example, the flow is governed by the Navier-Stokes equations at the pore-scale in soils, by the Darcy law in soil columns and aquifer, and by the Navier-Stokes equations again in open water bodies (ponds, lake, river) and atmosphere surface layer. This research explores whether the physical laws at the different scales and in different physical domains can be unified to form a unified multi-scale model (UMSM) to systematically investigate the cross-scale, cross-domain behavior of fundamental processes at different scales. This presentation will discuss our research on the concept, mathematical equations, and numerical execution of the UMSM. Three-dimensional, multi-scale hydrological processes at the Disney Wilderness Preservation (DWP) site, Florida will be used as an example for demonstrating the application of the UMSM. In this research, the UMSM was used to simulate hydrological processes in rooting zones at the pore and small scales including water migration in soils under saturated and unsaturated conditions, root-induced hydrological redistribution, and role of rooting zone biogeochemical properties (e.g., root exudates and microbial mucilage) on water storage and wetting/draining. The small scale simulation results were used to estimate effective water retention properties in soil columns that were superimposed on the bulk soil water retention properties at the DWP site. The UMSM parameterized from smaller scale simulations were then used to simulate coupled flow and moisture migration in soils in saturated and unsaturated zones, surface and groundwater exchange, and surface water flow in streams and lakes at the DWP site under dynamic precipitation conditions. Laboratory measurements of soil hydrological and biogeochemical properties are used to parameterize the UMSM at the small scales, and field measurements are used to evaluate the UMSM.

Measuring and predicting sooting tendencies of oxygenates, alkanes, alkenes, cycloalkanes, and aromatics on a unified scale

DOE PAGES

Das, Dhrubajyoti D.; St. John, Peter C.; McEnally, Charles S.; ...

2017-12-27

Databases of sooting indices, based on measuring some aspect of sooting behavior in a standardized combustion environment, are useful in providing information on the comparative sooting tendencies of different fuels or pure compounds. However, newer biofuels have varied chemical structures including both aromatic and oxygenated functional groups, which expands the chemical space of relevant compounds. In this work, we propose a unified sooting tendency database for pure compounds, including both regular and oxygenated hydrocarbons, which is based on combining two disparate databases of yield-based sooting tendency measurements in the literature. Unification of the different databases was made possible by leveragingmore » the greater dynamic range of the color ratio pyrometry soot diagnostic. This unified database contains a substantial number of pure compounds (≥ 400 total) from multiple categories of hydrocarbons important in modern fuels and establishes the sooting tendencies of aromatic and oxygenated hydrocarbons on the same numeric scale for the first time. Then, using this unified sooting tendency database, we have developed a predictive model for sooting behavior applicable to a broad range of hydrocarbons and oxygenated hydrocarbons. The model decomposes each compound into single-carbon fragments and assigns a sooting tendency contribution to each fragment based on regression against the unified database. The model’s predictive accuracy (as demonstrated by leave-one-out cross-validation) is comparable to a previously developed, more detailed predictive model. The fitted model provides insight into the effects of chemical structure on soot formation, and cases where its predictions fail reveal the presence of more complicated kinetic sooting mechanisms. Our work will therefore enable the rational design of low-sooting fuel blends from a wide range of feedstocks and chemical functionalities.« less

Measuring and predicting sooting tendencies of oxygenates, alkanes, alkenes, cycloalkanes, and aromatics on a unified scale

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

Das, Dhrubajyoti D.; St. John, Peter C.; McEnally, Charles S.

Databases of sooting indices, based on measuring some aspect of sooting behavior in a standardized combustion environment, are useful in providing information on the comparative sooting tendencies of different fuels or pure compounds. However, newer biofuels have varied chemical structures including both aromatic and oxygenated functional groups, which expands the chemical space of relevant compounds. In this work, we propose a unified sooting tendency database for pure compounds, including both regular and oxygenated hydrocarbons, which is based on combining two disparate databases of yield-based sooting tendency measurements in the literature. Unification of the different databases was made possible by leveragingmore » the greater dynamic range of the color ratio pyrometry soot diagnostic. This unified database contains a substantial number of pure compounds (≥ 400 total) from multiple categories of hydrocarbons important in modern fuels and establishes the sooting tendencies of aromatic and oxygenated hydrocarbons on the same numeric scale for the first time. Then, using this unified sooting tendency database, we have developed a predictive model for sooting behavior applicable to a broad range of hydrocarbons and oxygenated hydrocarbons. The model decomposes each compound into single-carbon fragments and assigns a sooting tendency contribution to each fragment based on regression against the unified database. The model’s predictive accuracy (as demonstrated by leave-one-out cross-validation) is comparable to a previously developed, more detailed predictive model. The fitted model provides insight into the effects of chemical structure on soot formation, and cases where its predictions fail reveal the presence of more complicated kinetic sooting mechanisms. Our work will therefore enable the rational design of low-sooting fuel blends from a wide range of feedstocks and chemical functionalities.« less

Grand unified brane world scenario

NASA Astrophysics Data System (ADS)

Arai, Masato; Blaschke, Filip; Eto, Minoru; Sakai, Norisuke

2017-12-01

We present a field theoretical model unifying grand unified theory (GUT) and brane world scenario. As a concrete example, we consider S U (5 ) GUT in 4 +1 dimensions where our 3 +1 dimensional spacetime spontaneously arises on five domain walls. A field-dependent gauge kinetic term is used to localize massless non-Abelian gauge fields on the domain walls and to assure the charge universality of matter fields. We find the domain walls with the symmetry breaking S U (5 )→S U (3 )×S U (2 )×U (1 ) as a global minimum and all the undesirable moduli are stabilized with the mass scale of MGUT. Profiles of massless standard model particles are determined as a consequence of wall dynamics. The proton decay can be exponentially suppressed.

Scaling up Psycholinguistics

ERIC Educational Resources Information Center

Smith, Nathaniel J.

2011-01-01

This dissertation contains several projects, each addressing different questions with different techniques. In chapter 1, I argue that they are unified thematically by their goal of "scaling up psycholinguistics"; they are all aimed at analyzing large data-sets using tools that reveal patterns to propose and test mechanism-neutral hypotheses about…

Occurrence, distribution and bioaccumulation behaviour of hydrophobic organic contaminants in a large-scale constructed wetland in Singapore.

PubMed

Wang, Qian; Kelly, Barry C

2017-09-01

This study involved a field-based investigation to assess the occurrence, distribution and bioaccumulation behaviour of hydrophobic organic contaminants in a large-scale constructed wetland. Samples of raw leachate, water and wetland plants, Typha angustifolia, were collected for chemical analysis. Target contaminants included polychlorinated biphenyls (PCBs), organochlorine pesticides (OCP), as well as several halogenated flame retardants (HFRs) and personal care products (triclosan and synthetic musks). In addition to PCBs and OCPs, synthetic musks, triclosan (TCS) and dechlorane plus stereoisomers (syn- and anti-DPs) were frequently detected. Root concentration factors (log RCF L/kg wet weight) of the various contaminants ranged between 3.0 and 7.9. Leaf concentration factors (log LCF L/kg wet weight) ranged between 2.4 and 8.2. syn- and anti-DPs exhibited the greatest RCF and LCF values. A strong linear relationship was observed between log RCF and octanol-water partition coefficient (log K OW ). Translocation factors (log TFs) were negatively correlated with log K OW . The results demonstrate that more hydrophobic compounds exhibit higher degrees of partitioning into plant roots and are less effectively transported from roots to plant leaves. Methyl triclosan (MTCS) and 2,8-dichlorodibenzo-p-dioxin (DCDD), TCS degradation products, exhibited relatively high concentrations in roots and leaves., highlighting the importance of degradation/biotransformation. The results further suggest that Typha angustifolia in this constructed wetland can aid the removal of hydrophobic organic contaminants present in this landfill leachate. The findings will aid future investigations regarding the fate and bioaccumulation of hydrophobic organic contaminants in constructed wetlands. Copyright © 2017 Elsevier Ltd. All rights reserved.

Trait-based plant ecology: moving towards a unifying species coexistence theory : Features of the Special Section.

PubMed

Escudero, Adrián; Valladares, Fernando

2016-04-01

Functional traits are the center of recent attempts to unify key ecological theories on species coexistence and assembling in populations and communities. While the plethora of studies on the role of functional traits to explain patterns and dynamics of communities has rendered a complex picture due to the idiosyncrasies of each study system and approach, there is increasing evidence on their actual relevance when aspects such as different spatial scales, intraspecific variability and demography are considered.

Students' and Teachers' Application of Surface Area to Volume Relationships

ERIC Educational Resources Information Center

Taylor, Amy R.; Jones, M. Gail

2013-01-01

The "National Science Education Standards" emphasize teaching unifying concepts and processes such as basic functions of living organisms, the living environment, and scale (NRC 2011). Scale includes understanding that different characteristics, properties, or relationships within a system might change as its dimensions are increased or decreased…

Λ(t)CDM model as a unified origin of holographic and agegraphic dark energy models

NASA Astrophysics Data System (ADS)

Chen, Yun; Zhu, Zong-Hong; Xu, Lixin; Alcaniz, J. S.

2011-04-01

Motivated by the fact that any nonzero Λ can introduce a length scale or a time scale into Einstein's theory, r=ct=3/|Λ|. Conversely, any cosmological length scale or time scale can introduce a Λ(t), Λ(t)=3/rΛ2(t)=3/(c2tΛ2(t)). In this Letter, we investigate the time varying Λ(t) corresponding to the length scales, including the Hubble horizon, the particle horizon and the future event horizon, and the time scales, including the age of the universe and the conformal time. It is found out that, in this scenario, the Λ(t)CDM model can be taken as the unified origin of the holographic and agegraphic dark energy models with interaction between the matter and the dark energy, where the interacting term is determined by Q=-ρ. We place observational constraints on the Λ(t)CDM models originating from different cosmological length scales and time scales with the recently compiled “Union2 compilation” which consists of 557 Type Ia supernovae (SNIa) covering a redshift range 0.015⩽z⩽1.4. In conclusion, an accelerating expansion universe can be derived in the cases taking the Hubble horizon, the future event horizon, the age of the universe and the conformal time as the length scale or the time scale.

Surface dynamics of amorphous polymers used for high-voltage insulators.

PubMed

Shemella, Philip T; Laino, Teodoro; Fritz, Oliver; Curioni, Alessandro

2011-11-24

Amorphous siloxane polymers are the backbone of high-voltage insulation materials. The natural hydrophobicity of their surface is a necessary property for avoiding leakage currents and dielectric breakdown. As these surfaces are exposed to the environment, electrical discharges or strong mechanical impact can temporarily destroy their water-repellent properties. After such events, however, a self-healing process sets in and restores the original hydrophobicity within some hours. In the present study, we investigate possible mechanisms of this restoration process. Using large-scale, all-atom molecular dynamics simulations, we show that molecules on the material surface have augmented motion that allows them to rearrange with a net polarization. The overall surface region has a net orientation that contributes to hydrophobicity, and charged groups that are placed at the surface migrate inward, away from the vacuum interface and into the bulk-like region. Our simulations provide insight into the mechanisms for hydrophobic self-recovery that repair material strength and functionality and suggest material compositions for future high-voltage insulators. © 2011 American Chemical Society

The fabrication and property of hydrophilic and hydrophobic double functional bionic chitosan film.

PubMed

Wang, Xiaohong; Xi, Zhen; Liu, Zhongxin; Yang, Liang; Cao, Yang

2011-11-01

A new kind of hydrophobic bionic chitosan film was fabricated by simulating the surface structure of lotus leaf. The titanium oxide nanotube array was used as templates. Scanning electron microscopy (SEM) images show that one side of this films have nano-scale rough surface with spherical protrusions alike the surface of lotus leaf. The diameter of the protrusions is about 100 nm, which is equal to diameter of the titanium oxide nanotube. The water contact angle of chitosan films is up to 120 degrees and it is hydrophobic. The other side of the film is flat and the contact angle is 70 degrees. That indicated that the hydrophilism of natural materials is connected with the surface structures. The double functional chitosan films, one side is hydrophilic, the other is hydrophobic, can be made by an easy method. This method is non-toxic and clean. The double functional chitosan film will improve the application of chitosan films in medicine.

Quantitative theory of hydrophobic effect as a driving force of protein structure

PubMed Central

Perunov, Nikolay; England, Jeremy L

2014-01-01

Various studies suggest that the hydrophobic effect plays a major role in driving the folding of proteins. In the past, however, it has been challenging to translate this understanding into a predictive, quantitative theory of how the full pattern of sequence hydrophobicity in a protein shapes functionally important features of its tertiary structure. Here, we extend and apply such a phenomenological theory of the sequence-structure relationship in globular protein domains, which had previously been applied to the study of allosteric motion. In an effort to optimize parameters for the model, we first analyze the patterns of backbone burial found in single-domain crystal structures, and discover that classic hydrophobicity scales derived from bulk physicochemical properties of amino acids are already nearly optimal for prediction of burial using the model. Subsequently, we apply the model to studying structural fluctuations in proteins and establish a means of identifying ligand-binding and protein–protein interaction sites using this approach. PMID:24408023

In situ crystallized zirconium phenylphosphonate films with crystals vertically to the substrate and their hydrophobic, dielectric, and anticorrosion properties.

PubMed

Cui, Zhaohui; Zhang, Fazhi; Wang, Lei; Xu, Sailong; Guo, Xiaoxiao

2010-01-05

The in situ crystallization technique has been utilized to fabricate zirconium phenylphosphonate (ZrPP) films with their hexagonal crystallite perpendicular to the copper substrate. The micro/nano roughness surface structure, as well as the intrinsic hydrophobic characteristic of the surface functional groups, affords ZrPP films excellent hydrophobicity with water contact angle (CA) ranging from 134 degrees to 151 degrees , without any low-surface-energy modification. Particularly, in the corrosive solutions such as acidic or basic solutions over a wide pH from 2 to 12, no obvious fluctuation in CA was observed for all the ZrPP film. The k values of the hydrophobic ZrPP films are in the low-k range (k < 3.0), meeting the development of ultra-large-scale integration (ULSI) circuits. The hydrophobicity feature is proposed to bear ZrPP film a more stable low-k value in an ambient atmosphere. Besides, the polarization current of ZrPP films is reduced by 2 orders of magnitude, compared to that of the untreated copper substrate. Even deposited in a vacuum oven for 30 days at room temperature, ZrPP films also show excellent corrosion resistance, indicating a stable anticorrosion property.

Tetrahedrality and structural order for hydrophobic interactions in a coarse-grained water model

NASA Astrophysics Data System (ADS)

Chaimovich, Aviel; Shell, M. Scott

2014-02-01

The hydrophobic interaction manifests two separate regimes in terms of size: Small nonpolar bodies exhibit a weak oscillatory force (versus distance) while large nonpolar surfaces exhibit a strong monotonic one. This crossover in hydrophobic behavior is typically explained in terms of water's tetrahedral structure: Its tetrahedrality is enhanced near small solutes and diminished near large planar ones. Here, we demonstrate that water's tetrahedral correlations signal this switch even in a highly simplified, isotropic, "core-softened" water model. For this task, we introduce measures of tetrahedrality based on the angular distribution of water's nearest neighbors. On a quantitative basis, the coarse-grained model of course is only approximate: (1) While greater than simple Lennard-Jones liquids, its bulk tetrahedrality remains lower than that of fully atomic models; and (2) the decay length of the large-scale hydrophobic interaction is less than has been found in experiments. Even so, the qualitative behavior of the model is surprisingly rich and exhibits numerous waterlike hydrophobic behaviors, despite its simplicity. We offer several arguments for the manner in which it should be able to (at least partially) reproduce tetrahedral correlations underlying these effects.

Tetrahedrality and structural order for hydrophobic interactions in a coarse-grained water model.

PubMed

Chaimovich, Aviel; Shell, M Scott

2014-02-01

The hydrophobic interaction manifests two separate regimes in terms of size: Small nonpolar bodies exhibit a weak oscillatory force (versus distance) while large nonpolar surfaces exhibit a strong monotonic one. This crossover in hydrophobic behavior is typically explained in terms of water's tetrahedral structure: Its tetrahedrality is enhanced near small solutes and diminished near large planar ones. Here, we demonstrate that water's tetrahedral correlations signal this switch even in a highly simplified, isotropic, "core-softened" water model. For this task, we introduce measures of tetrahedrality based on the angular distribution of water's nearest neighbors. On a quantitative basis, the coarse-grained model of course is only approximate: (1) While greater than simple Lennard-Jones liquids, its bulk tetrahedrality remains lower than that of fully atomic models; and (2) the decay length of the large-scale hydrophobic interaction is less than has been found in experiments. Even so, the qualitative behavior of the model is surprisingly rich and exhibits numerous waterlike hydrophobic behaviors, despite its simplicity. We offer several arguments for the manner in which it should be able to (at least partially) reproduce tetrahedral correlations underlying these effects.

Chemically specific coarse-grained models to investigate the structure of biomimetic membranes

DOE PAGES

Kowalik, Ma?gorzata; Schantz, Allen B.; Naqi, Abdullah; ...

2017-11-29

Biomimetic polymer/protein membranes are promising materials for DNA sequencing, sensors, drug delivery and water purification. These self-assembled structures are made from low molecular weight amphiphilic block copolymers (N hydrophobic < 40 for a diblock copolymer), including poly(ethylene oxide)–1,2-polybutadiene (EO–1,2-BD) and poly(ethylene oxide)–poly(ethyl ethylene) (EO–EE). To examine these membranes' nanoscale structure, we developed a coarse-grained molecular dynamics (CG MD) model for EO–1,2-BD and assembled a CG MD model for EO–EE using parameters from two published force fields. We observe that the polymers' hydrophobic core blocks are slightly stretched compared to the random coil configuration seen at higher molecular weights. We alsomore » observe an increase in the interdigitation of the hydrophobic leaflets with increasing molecular weight (consistent with literature). The hydration level of the EO corona (which may influence protein incorporation) is higher for membranes with a larger area/chain, regardless of whether EE or 1,2-BD forms the hydrophobic block. Our results provide a molecular-scale view of membrane packing and hydrophobicity, two important properties for creating polymer–protein biomimetic membranes.« less

Chemically specific coarse-grained models to investigate the structure of biomimetic membranes

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

Kowalik, Ma?gorzata; Schantz, Allen B.; Naqi, Abdullah

Biomimetic polymer/protein membranes are promising materials for DNA sequencing, sensors, drug delivery and water purification. These self-assembled structures are made from low molecular weight amphiphilic block copolymers (N hydrophobic < 40 for a diblock copolymer), including poly(ethylene oxide)–1,2-polybutadiene (EO–1,2-BD) and poly(ethylene oxide)–poly(ethyl ethylene) (EO–EE). To examine these membranes' nanoscale structure, we developed a coarse-grained molecular dynamics (CG MD) model for EO–1,2-BD and assembled a CG MD model for EO–EE using parameters from two published force fields. We observe that the polymers' hydrophobic core blocks are slightly stretched compared to the random coil configuration seen at higher molecular weights. We alsomore » observe an increase in the interdigitation of the hydrophobic leaflets with increasing molecular weight (consistent with literature). The hydration level of the EO corona (which may influence protein incorporation) is higher for membranes with a larger area/chain, regardless of whether EE or 1,2-BD forms the hydrophobic block. Our results provide a molecular-scale view of membrane packing and hydrophobicity, two important properties for creating polymer–protein biomimetic membranes.« less

Single water entropy: hydrophobic crossover and application to drug binding.

PubMed

Sasikala, Wilbee D; Mukherjee, Arnab

2014-09-11

Entropy of water plays an important role in both chemical and biological processes e.g. hydrophobic effect, molecular recognition etc. Here we use a new approach to calculate translational and rotational entropy of the individual water molecules around different hydrophobic and charged solutes. We show that for small hydrophobic solutes, the translational and rotational entropies of each water molecule increase as a function of its distance from the solute reaching finally to a constant bulk value. As the size of the solute increases (0.746 nm), the behavior of the translational entropy is opposite; water molecules closest to the solute have higher entropy that reduces with distance from the solute. This indicates that there is a crossover in translational entropy of water molecules around hydrophobic solutes from negative to positive values as the size of the solute is increased. Rotational entropy of water molecules around hydrophobic solutes for all sizes increases with distance from the solute, indicating the absence of crossover in rotational entropy. This makes the crossover in total entropy (translation + rotation) of water molecule happen at much larger size (>1.5 nm) for hydrophobic solutes. Translational entropy of single water molecule scales logarithmically (Str(QH) = C + kB ln V), with the volume V obtained from the ellipsoid of inertia. We further discuss the origin of higher entropy of water around water and show the possibility of recovering the entropy loss of some hypothetical solutes. The results obtained are helpful to understand water entropy behavior around various hydrophobic and charged environments within biomolecules. Finally, we show how our approach can be used to calculate the entropy of the individual water molecules in a protein cavity that may be replaced during ligand binding.

Unified field theory from the classical wave equation: Preliminary application to atomic and nuclear structure

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

Múnera, Héctor A., E-mail: hmunera@hotmail.com; Retired professor, Department of Physics, Universidad Nacional de Colombia, Bogotá, Colombia, South America

2016-07-07

It is postulated that there exists a fundamental energy-like fluid, which occupies the flat three-dimensional Euclidean space that contains our universe, and obeys the two basic laws of classical physics: conservation of linear momentum, and conservation of total energy; the fluid is described by the classical wave equation (CWE), which was Schrödinger’s first candidate to develop his quantum theory. Novel solutions for the CWE discovered twenty years ago are nonharmonic, inherently quantized, and universal in the sense of scale invariance, thus leading to quantization at all scales of the universe, from galactic clusters to the sub-quark world, and yielding amore » unified Lorentz-invariant quantum theory ab initio. Quingal solutions are isomorphic under both neo-Galilean and Lorentz transformations, and exhibit nother remarkable property: intrinsic unstability for large values of ℓ (a quantum number), thus limiting the size of each system at a given scale. Unstability and scale-invariance together lead to nested structures observed in our solar system; unstability may explain the small number of rows in the chemical periodic table, and nuclear unstability of nuclides beyond lead and bismuth. Quingal functions lend mathematical basis for Boscovich’s unified force (which is compatible with many pieces of evidence collected over the past century), and also yield a simple geometrical solution for the classical three-body problem, which is a useful model for electronic orbits in simple diatomic molecules. A testable prediction for the helicoidal-type force is suggested.« less

Electrification of organic particles explains apparent absence of small-scale bedforms on Titan

NASA Astrophysics Data System (ADS)

Pähtz, T.; Duran Vinent, O.

2017-12-01

Harper et al. (Nat. Geosci., 2017) recently reported measurements that contact electrification tends to charge Titan sand, which is mainly composed of low-density organic particles, much more readily than Earth sand. We here show that this finding has major implications for the formation of bedforms on Titan by incorporating it into a recent unified theory of sediment transport cessation across environments (https://arxiv.org/abs/1602.07079): The modified theory predicts that the cessation threshold and thus the saturation length of sediment transport on Titan increase strongly as a result of contact electrification. We then use the predicted saturation length as an input in a recent unified bedform model by Duran and co-workers to explain the apparent absence of small-scale bedforms on Titan suggested by observations.

The Hydrophobicity and Adhesion of Heterogeneous Surfaces of Dual Nanometer and Micron Scale Structures

DTIC Science & Technology

2011-04-11

scale post geometry. superhydrophobic , surface modification, adhesion, contact angle, Cassie, Wenzel, PDMS, CYTOP, Teflon AF, roll-off angle U U U U SAR...width > 1, the micro-scale features dominated the wetting state regardless of the nano-scale post geometry., KEYWORDS superhydrophobic , surface... superhydrophobicity can be routinely found in nature. Fo~ example, many plant leaves1.2, bird feathers3, insect wings and insect legs4 take advantage of

Compartmentalization of amino acids in surfactant aggregates - Partitioning between water and aqueous micellar sodium dodecanoate and between hexane and dodecylammonium propionate trapped water in hexane

NASA Technical Reports Server (NTRS)

Fendler, J. H.; Nome, F.; Nagyvary, J.

1975-01-01

The partitioning of amino acids (glycine, alanine, leucine, phenylalanine, histidine, aspartic acid, glutamic acid, lysine, isoleucine, threonine, serine, valine, proline, arginine) in aqueous and nonaqueous micellar systems was studied experimentally. Partitioning from neat hexane into dodecylammonium propionate trapped water in hexane was found to be dependent on both electrostatic and hydrophobic interactions, which implies that the interior of dodecylammonium propionate aggregates is negatively charged and is capable of hydrogen bonding in addition to providing a hydrophobic environment. Unitary free energies of transfer of amino acid side chains from hexane to water were determined and solubilities of amino acids in neat hexane substantiated the amino acid hydrophobicity scale. The relevance of the experiments to prebiotic chemistry was examined.

Characterizing hydrophobicity of amino acid side chains in a protein environment via measuring contact angle of a water nanodroplet on planar peptide network

PubMed Central

Zhu, Chongqin; Gao, Yurui; Li, Hui; Meng, Sheng; Li, Lei; Francisco, Joseph S.; Zeng, Xiao Cheng

2016-01-01

Hydrophobicity of macroscopic planar surface is conventionally characterized by the contact angle of water droplets. However, this engineering measurement cannot be directly extended to surfaces of proteins, due to the nanometer scale of amino acids and inherent nonplanar structures. To measure the hydrophobicity of side chains of proteins quantitatively, numerous parameters were developed to characterize behavior of hydrophobic solvation. However, consistency among these parameters is not always apparent. Herein, we demonstrate an alternative way of characterizing hydrophobicity of amino acid side chains in a protein environment by constructing a monolayer of amino acids (i.e., artificial planar peptide network) according to the primary and the β-sheet secondary structures of protein so that the conventional engineering measurement of the contact angle of a water droplet can be brought to bear. Using molecular dynamics simulations, contact angles θ of a water nanodroplet on the planar peptide network, together with excess chemical potentials of purely repulsive methane-sized Weeks−Chandler−Andersen solute, are computed. All of the 20 types of amino acids and the corresponding planar peptide networks are studied. Expectedly, all of the planar peptide networks with nonpolar amino acids are hydrophobic due to θ > 90°, whereas all of the planar peptide networks of the polar and charged amino acids are hydrophilic due to θ < 90°. Planar peptide networks of the charged amino acids exhibit complete-wetting behavior due to θ = 0°. This computational approach for characterization of hydrophobicity can be extended to artificial planar networks of other soft matter. PMID:27803319

Unifying practice schedules in the timescales of motor learning and performance.

PubMed

Verhoeven, F Martijn; Newell, Karl M

2018-06-01

In this article, we elaborate from a multiple time scales model of motor learning to examine the independent and integrated effects of massed and distributed practice schedules within- and between-sessions on the persistent (learning) and transient (warm-up, fatigue) processes of performance change. The timescales framework reveals the influence of practice distribution on four learning-related processes: the persistent processes of learning and forgetting, and the transient processes of warm-up decrement and fatigue. The superposition of the different processes of practice leads to a unified set of effects for massed and distributed practice within- and between-sessions in learning motor tasks. This analysis of the interaction between the duration of the interval of practice trials or sessions and parameters of the introduced time scale model captures the unified influence of the between trial and session scheduling of practice on learning and performance. It provides a starting point for new theoretically based hypotheses, and the scheduling of practice that minimizes the negative effects of warm-up decrement, fatigue and forgetting while exploiting the positive effects of learning and retention. Copyright © 2018 Elsevier B.V. All rights reserved.

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

PubMed

Patankar, Neelesh A

2010-06-01

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

Singular effective slip length for longitudinal flow over a dense bubble mattress

NASA Astrophysics Data System (ADS)

Schnitzer, Ory

2016-09-01

We consider the effective hydrophobicity of a periodically grooved surface immersed in liquid, with trapped shear-free bubbles protruding between the no-slip ridges at a π /2 contact angle. Specifically, we carry out a singular-perturbation analysis in the limit ɛ ≪1 where the bubbles are closely spaced, finding the effective slip length (normalized by the bubble radius) for longitudinal flow along the ridges as π /√{2 ɛ }-(12 /π ) ln2 +(13 π /24 ) √{2 ɛ }+o (√{ɛ }) , the small parameter ɛ being the planform solid fraction. The square-root divergence highlights the strong hydrophobic character of this configuration; this leading singular term (along with the third term) follows from a local lubrication-like analysis of the gap regions between the bubbles, together with general matching considerations and a global conservation relation. The O (1 ) constant term is found by matching with a leading-order solution in the outer region, where the bubbles appear to be touching. We find excellent agreement between our slip-length formula and a numerical scheme recently derived using a unified-transform method [Crowdy, IMA J. Appl. Math. 80, 1902 (2015), 10.1093/imamat/hxv019]. The comparison demonstrates that our asymptotic formula, together with the diametric dilute-limit approximation [Crowdy, J. Fluid Mech. 791, R7 (2016), 10.1017/jfm.2016.88], provides an elementary analytical description for essentially arbitrary no-slip fractions.

Fabrication of highly hydrophobic two-component thermosetting polyurethane surfaces with silica nanoparticles

NASA Astrophysics Data System (ADS)

Yang, Guang; Song, Jialu; Hou, Xianghui

2018-05-01

Highly hydrophobic thermosetting polyurethane (TSU) surfaces with micro-nano hierarchical structures were developed by a simple process combined with sandpaper templates and nano-silica embellishment. Sandpapers with grit sizes varying from 240 to 7000 grit were used to obtain micro-scale roughness on an intrinsic hydrophilic TSU surface. The surface wettability was investigated by contact angle measurement. It was found that the largest contact angle of the TSU surface without nanoparticles at 102 ± 3° was obtained when the template was 240-grit sandpaper and the molding progress started after 45 min curing of TSU. Silica nanoparticles modified with polydimethylsiloxane were scattered onto the surfaces of both the polymer and the template to construct the desirable nanostructures. The influences of the morphology, surface composition and the silica content on the TSU surface wettability were studied by scanning electron microscopy (SEM), attenuated total reflection (ATR) infrared (IR) spectroscopy, X-ray photoelectron spectroscopy (XPS) and contact angle measurements. The surface of the TSU/SiO2 nanocomposites containing 4 wt% silica nanoparticles exhibited a distinctive dual-scale structure and excellent hydrophobicity with the contact angle above 150°. The mechanism of wettability was also discussed by Wenzel model and Cassie-Baxter model.

Fate of natural organic matter at a full-scale Drinking Water Treatment Plant in Greece.

PubMed

Papageorgiou, A; Papadakis, N; Voutsa, D

2016-01-01

The aim of this study was to investigate the fate of natural organic matter (NOM) and subsequent changes during the various treatment processes at a full-scale Drinking Water Treatment Plant (DWTP). Monthly sampling campaigns were conducted for 1 year at six sites along DWTP of Thessaloniki, Northern Greece including raw water from the Aliakmonas River that supplies DWTP and samples from various treatment processes (pre-ozonation, coagulation, sand filtration, ozonation, and granular activated carbon (GAC) filtration). The concentration of NOM and its characteristics as well as the removal efficiency of various treatment processes on the basis of dissolved organic carbon, UV absorbance, specific ultra-violet absorbance, fluorescence intensity, hydrophobicity, biodegradable dissolved organic carbon, and formation potential of chlorination by-products trihalomethanes (THMs) and haloacetic acids (HAAs) were studied. The concentration of dissolved organic carbon (DOC) in reservoir of the Aliakmonas River ranged from 1.46 to 1.84 mg/L, exhibiting variations regarding UV, fluorescence, and hydrophobic character through the year. Along DWTP, a significant reduction of aromatic, fluorophoric, and hydrophobic character of NOM was observed resulting in significant elimination of THM (63%) and HAAs (75%) precursors.

Reliability and validity of the Wolfram Unified Rating Scale (WURS)

PubMed Central

2012-01-01

Background Wolfram syndrome (WFS) is a rare, neurodegenerative disease that typically presents with childhood onset insulin dependent diabetes mellitus, followed by optic atrophy, diabetes insipidus, deafness, and neurological and psychiatric dysfunction. There is no cure for the disease, but recent advances in research have improved understanding of the disease course. Measuring disease severity and progression with reliable and validated tools is a prerequisite for clinical trials of any new intervention for neurodegenerative conditions. To this end, we developed the Wolfram Unified Rating Scale (WURS) to measure the severity and individual variability of WFS symptoms. The aim of this study is to develop and test the reliability and validity of the Wolfram Unified Rating Scale (WURS). Methods A rating scale of disease severity in WFS was developed by modifying a standardized assessment for another neurodegenerative condition (Batten disease). WFS experts scored the representativeness of WURS items for the disease. The WURS was administered to 13 individuals with WFS (6-25 years of age). Motor, balance, mood and quality of life were also evaluated with standard instruments. Inter-rater reliability, internal consistency reliability, concurrent, predictive and content validity of the WURS were calculated. Results The WURS had high inter-rater reliability (ICCs>.93), moderate to high internal consistency reliability (Cronbach’s α = 0.78-0.91) and demonstrated good concurrent and predictive validity. There were significant correlations between the WURS Physical Assessment and motor and balance tests (rs>.67, p<.03), between the WURS Behavioral Scale and reports of mood and behavior (rs>.76, p<.04) and between WURS Total scores and quality of life (rs=-.86, p=.001). The WURS demonstrated acceptable content validity (Scale-Content Validity Index=0.83). Conclusions These preliminary findings demonstrate that the WURS has acceptable reliability and validity and captures individual differences in disease severity in children and young adults with WFS. PMID:23148655

Jena Reference Air Set (JRAS): a multi-point scale anchor for isotope measurements of CO2 in air

NASA Astrophysics Data System (ADS)

Wendeberg, M.; Richter, J. M.; Rothe, M.; Brand, W. A.

2013-03-01

The need for a unifying scale anchor for isotopes of CO2 in air was brought to light at the 11th WMO/IAEA Meeting of Experts on Carbon Dioxide in Tokyo 2001. During discussions about persistent discrepancies in isotope measurements between the worlds leading laboratories, it was concluded that a unifying scale anchor for Vienna Pee Dee Belemnite (VPDB) of CO2 in air was desperately needed. Ten years later, at the 2011 Meeting of Experts on Carbon Dioxide in Wellington, it was recommended that the Jena Reference Air Set (JRAS) become the official scale anchor for isotope measurements of CO2 in air (Brailsford, 2012). The source of CO2 used for JRAS is two calcites. After releasing CO2 by reaction with phosphoric acid, the gases are mixed into CO2-free air. This procedure ensures both isotopic stability and longevity of the CO2. That the reference CO2 is generated from calcites and supplied as an air mixture is unique to JRAS. This is made to ensure that any measurement bias arising from the extraction procedure is eliminated. As every laboratory has its own procedure for extracting the CO2, this is of paramount importance if the local scales are to be unified with a common anchor. For a period of four years, JRAS has been evaluated through the IMECC1 program, which made it possible to distribute sets of JRAS gases to 13 laboratories worldwide. A summary of data from the six laboratories that have reported the full set of results is given here along with a description of the production and maintenance of the JRAS scale anchors. 1 IMECC refers to the EU project "Infrastructure for Measurements of the European Carbon Cycle" (http://imecc.ipsl.jussieu.fr/).

Dark Matter from SUGRA GUTs: mSUGRA, NUSUGRA and Yukawa-unified SUGRA

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

Baer, Howard

2009-09-08

Gravity-mediated SUSY breaking models with R-parity conservation give rise to dark matter in the universe. I review neutralino dark matter in the minimal supergravity model (mSUGRA), models with non-universal soft SUSY breaking terms (NUSUGRA) which yield a well-tempered neutralino, and models with unified Yukawa couplings at the GUT scale (as may occur in an SO(10) SUSY GUT theory). These latter models have difficulty accomodating neutralino dark matter, but work very well if the dark matter particles are axions and axinos.

Recent Theoretical Studies On Excitation and Recombination

NASA Technical Reports Server (NTRS)

Pradhan, Anil K.

2000-01-01

New advances in the theoretical treatment of atomic processes in plasmas are described. These enable not only an integrated, unified, and self-consistent treatment of important radiative and collisional processes, but also large-scale computation of atomic data with high accuracy. An extension of the R-matrix work, from excitation and photoionization to electron-ion recombination, includes a unified method that subsumes both the radiative and the di-electronic recombination processes in an ab initio manner. The extensive collisional calculations for iron and iron-peak elements under the Iron Project are also discussed.

Multi Scale Modeling of Continuous Aramid Fiber Reinforced Polymer Matrix Composites Used in Ballistic Protection Applications

DTIC Science & Technology

2014-11-16

related to identification of the type and the extent of data generated at a finer length scale to the adjacent coarser length scale, as well as seamless ...data generated at a finer length scale to the adjacent coarser length scale, as well as seamless integration of different length scales into a unified...composite laminate consisting of 32 laminae and impacted (at a 0° obliquity angle and an incident velocity of 500 m/s) by a 0.30 caliber steel

The Scaling Group of the 1-D Invisicid Euler Equations

NASA Astrophysics Data System (ADS)

Schmidt, Emma; Ramsey, Scott; Boyd, Zachary; Baty, Roy

2017-11-01

The one dimensional (1-D) compressible Euler equations in non-ideal media support scale invariant solutions under a variety of initial conditions. Famous scale invariant solutions include the Noh, Sedov, Guderley, and collapsing cavity hydrodynamic test problems. We unify many classical scale invariant solutions under a single scaling group analysis. The scaling symmetry group generator provides a framework for determining all scale invariant solutions emitted by the 1-D Euler equations for arbitrary geometry, initial conditions, and equation of state. We approach the Euler equations from a geometric standpoint, and conduct scaling analyses for a broad class of materials.

Super-Hydrophobic/Icephobic Coatings Based on Silica Nanoparticles Modified by Self-Assembled Monolayers.

PubMed

Liu, Junpeng; Janjua, Zaid A; Roe, Martin; Xu, Fang; Turnbull, Barbara; Choi, Kwing-So; Hou, Xianghui

2016-12-02

A super-hydrophobic surface has been obtained from nanocomposite materials based on silica nanoparticles and self-assembled monolayers of 1 H ,1 H ,2 H ,2 H -perfluorooctyltriethoxysilane (POTS) using spin coating and chemical vapor deposition methods. Scanning electron microscope images reveal the porous structure of the silica nanoparticles, which can trap small-scale air pockets. An average water contact angle of 163° and bouncing off of incoming water droplets suggest that a super-hydrophobic surface has been obtained based on the silica nanoparticles and POTS coating. The monitored water droplet icing test results show that icing is significantly delayed by silica-based nano-coatings compared with bare substrates and commercial icephobic products. Ice adhesion test results show that the ice adhesion strength is reduced remarkably by silica-based nano-coatings. The bouncing phenomenon of water droplets, the icing delay performance and the lower ice adhesion strength suggest that the super-hydrophobic coatings based on a combination of silica and POTS also show icephobicity. An erosion test rig based on pressurized pneumatic water impinging impact was used to evaluate the durability of the super-hydrophobic/icephobic coatings. The results show that durable coatings have been obtained, although improvement will be needed in future work aiming for applications in aerospace.

Necessity of capillary modes in a minimal model of nanoscale hydrophobic solvation

PubMed Central

Vaikuntanathan, Suriyanarayanan; Rotskoff, Grant; Hudson, Alexander; Geissler, Phillip L.

2016-01-01

Modern theories of the hydrophobic effect highlight its dependence on length scale, emphasizing the importance of interfaces in the vicinity of sizable hydrophobes. We recently showed that a faithful treatment of such nanoscale interfaces requires careful attention to the statistics of capillary waves, with significant quantitative implications for the calculation of solvation thermodynamics. Here, we show that a coarse-grained lattice model like that of Chandler [Chandler D (2005) Nature 437(7059):640–647], when informed by this understanding, can capture a broad range of hydrophobic behaviors with striking accuracy. Specifically, we calculate probability distributions for microscopic density fluctuations that agree very well with results of atomistic simulations, even many SDs from the mean and even for probe volumes in highly heterogeneous environments. This accuracy is achieved without adjustment of free parameters, because the model is fully specified by well-known properties of liquid water. As examples of its utility, we compute the free-energy profile for a solute crossing the air–water interface, as well as the thermodynamic cost of evacuating the space between extended nanoscale surfaces. These calculations suggest that a highly reduced model for aqueous solvation can enable efficient multiscale modeling of spatial organization driven by hydrophobic and interfacial forces. PMID:26957607

Femtosecond studies of protein-ligand hydrophobic binding and dynamics: human serum albumin.

PubMed

Zhong, D; Douhal, A; Zewail, A H

2000-12-19

In this contribution, we report studies of the nature of the dynamics and hydrophobic binding in protein-ligand complexes of human serum albumin with 2-(2'-hydroxyphenyl)-4-methyloxazole. With femtosecond time resolution, we examined the orientational motion of the ligand, its intrinsic nuclear motions, and the lifetime changes in the hydrophobic phase. For comparisons, with similar but chemical nanocavities, we also studied the same ligand in micelles and cyclodextrins. The hydrophobic interactions in the binding crevice are much stronger than those observed in cyclodextrins and micelles. The confined geometry restrains the nonradiative decay and significantly lengthens the excited-state lifetime. The observed dynamics over the femtosecond-to-nanosecond time scale indicate that the binding structure is rigid and the local motions of the ligand are nearly "frozen" in the protein. Another major finding is the elucidation of the directed dynamics by the protein. Proton transfer and intramolecular twisting of 2-(2'-hydroxyphenyl)-4-methyloxazole were observed to evolve along two routes: one involves the direct stretching motion in the molecular plane (approximately 200 fs) and is not sensitive to the environment; the second, less dominant, is related to the twisting motion (approximately 3 ps) of the two heterocyclic rings and drastically slows down in the protein hydrophobic pocket.

Unifying theory for terrestrial research infrastructures

NASA Astrophysics Data System (ADS)

Mirtl, Michael

2016-04-01

The presentation will elaborate on basic steps needed for building a common theoretical base between Research Infrastructures focusing on terrestrial ecosystems. This theoretical base is needed for developing a better cooperation and integrating in the near future. An overview of different theories will be given and ways to a unifying approach explored. In the second step more practical implications of a theory-guided integration will be developed alongside the following guiding questions: • How do the existing and planned European environmental RIs map on a possible unifying theory on terrestrial ecosystems (covered structures and functions, scale; overlaps and gaps) • Can a unifying theory improve the consistent definition of RÍs scientific scope and focal science questions? • How could a division of tasks between RIs be organized in order to minimize parallel efforts? • Where concretely do existing and planned European environmental RIs need to interact to respond to overarching questions (top down component)? • What practical fora and mechanisms (across RIs) would be needed to bridge the gap between PI driven (bottom up) efforts and the centralistic RI design and operations?

ADAM-M Data and Information

Atmospheric Science Data Center

2017-05-11

... Information Creating a Unified Airborne Database for Assessment and Validation of Global Models of Atmospheric ...  (3)  To generate a standardized in-situ observational database with best possible matching temporal and spatial scales to model ...

Evaporation rate of water in hydrophobic confinement.

PubMed

Sharma, Sumit; Debenedetti, Pablo G

2012-03-20

The drying of hydrophobic cavities is believed to play an important role in biophysical phenomena such as the folding of globular proteins, the opening and closing of ligand-gated ion channels, and ligand binding to hydrophobic pockets. We use forward flux sampling, a molecular simulation technique, to compute the rate of capillary evaporation of water confined between two hydrophobic surfaces separated by nanoscopic gaps, as a function of gap, surface size, and temperature. Over the range of conditions investigated (gaps between 9 and 14 Å and surface areas between 1 and 9 nm(2)), the free energy barrier to evaporation scales linearly with the gap between hydrophobic surfaces, suggesting that line tension makes the predominant contribution to the free energy barrier. The exponential dependence of the evaporation rate on the gap between confining surfaces causes a 10 order-of-magnitude decrease in the rate when the gap increases from 9 to 14 Å. The computed free energy barriers are of the order of 50 kT and are predominantly enthalpic. Evaporation rates per unit area are found to be two orders of magnitude faster in confinement by the larger (9 nm(2)) than by the smaller (1 nm(2)) surfaces considered here, at otherwise identical conditions. We show that this rate enhancement is a consequence of the dependence of hydrophobic hydration on the size of solvated objects. For sufficiently large surfaces, the critical nucleus for the evaporation process is a gap-spanning vapor tube.

Effect of material flexibility on the thermodynamics and kinetics of hydrophobically induced evaporation of water.

PubMed

Altabet, Y Elia; Haji-Akbari, Amir; Debenedetti, Pablo G

2017-03-28

The evaporation of water induced by confinement between hydrophobic surfaces has received much attention due to its suggested functional role in numerous biophysical phenomena and its importance as a general mechanism of hydrophobic self-assembly. Although much progress has been made in understanding the basic physics of hydrophobically induced evaporation, a comprehensive understanding of the substrate material features (e.g., geometry, chemistry, and mechanical properties) that promote or inhibit such transitions remains lacking. In particular, comparatively little research has explored the relationship between water's phase behavior in hydrophobic confinement and the mechanical properties of the confining material. Here, we report the results of extensive molecular simulations characterizing the rates, free energy barriers, and mechanism of water evaporation when confined between model hydrophobic materials with tunable flexibility. A single-order-of-magnitude reduction in the material's modulus results in up to a nine-orders-of-magnitude increase in the evaporation rate, with the corresponding characteristic time decreasing from tens of seconds to tens of nanoseconds. Such a modulus reduction results in a 24-orders-of-magnitude decrease in the reverse rate of condensation, with time scales increasing from nanoseconds to tens of millions of years. Free energy calculations provide the barriers to evaporation and confirm our previous theoretical predictions that making the material more flexible stabilizes the confined vapor with respect to liquid. The mechanism of evaporation involves surface bubbles growing/coalescing to form a subcritical gap-spanning tube, which then must grow to cross the barrier.

Cosmology and unified gauge theory

NASA Astrophysics Data System (ADS)

Oraifeartaigh, L.

1981-09-01

Theoretical points in common between cosmology and unified gauge theory (UGT) are reviewed, with attention given to areas of one which have proven useful for the other. The underlying principles for both theoretical frameworks are described, noting the differences in scale, i.e., 10 to the 25th cm in cosmology and 10 to the -15th cm for UGT. Cosmology has produced bounds on the number of existing neutrino species, and also on the mass of neutrinos, two factors of interest in particle physics. Electrons, protons, and neutrinos, having been spawned from the same massive leptons, each composed of three quarks, have been predicted to be present in equal numbers in the Universe by UGT, in line with necessities of cosmology. The Grand UGT also suggests specific time scales for proton decay, thus accounting for the observed baryon assymmetry.

A controlled, randomized, delayed-start study of rasagiline in early Parkinson disease.

PubMed

2004-04-01

Treatment with rasagiline mesylate, an irreversible monoamine oxidase type B inhibitor, improves symptoms of early Parkinson disease (PD). Preclinical studies suggest that this compound may also modify the progression of PD. To compare the effects of early and later initiation of rasagiline on progression of disability in patients with PD. Double-blind, parallel-group, randomized, delayed-start clinical trial. Four hundred four subjects with early PD, not requiring dopaminergic therapy, enrolled at 32 sites in the United States and Canada. Subjects were randomized to receive rasagiline, 1 or 2 mg/d, for 1 year or placebo for 6 months followed by rasagiline, 2 mg/d, for 6 months. Change in total Unified Parkinson's Disease Rating Scale score from baseline to 12 months. Three hundred seventy-one subjects were included in the 1-year efficacy analysis. Subjects treated with rasagiline, 2 mg/d, for 1 year had a 2.29-unit smaller increase in mean adjusted total Unified Parkinson's Disease Rating Scale score compared with subjects treated with placebo for 6 months followed by rasagiline, 2 mg/d, for 6 months (P =.01). The mean adjusted difference between the placebo/rasagiline, 2 mg/d, group and those receiving rasagiline, 1 mg/d, for 1 year was -1.82 unit on the Unified Parkinson's Disease Rating Scale score (P =.05). Subjects treated with rasagiline, 2 and 1 mg/d, for 12 months showed less functional decline than subjects whose treatment was delayed for 6 months.

Temporal changes in extracellular polymeric substances on hydrophobic and hydrophilic membrane surfaces in a submerged membrane bioreactor.

PubMed

Matar, Gerald; Gonzalez-Gil, Graciela; Maab, Husnul; Nunes, Suzana; Le-Clech, Pierre; Vrouwenvelder, Johannes; Saikaly, Pascal E

2016-05-15

Membrane surface hydrophilic modification has always been considered to mitigating biofouling in membrane bioreactors (MBRs). Four hollow-fiber ultrafiltration membranes (pore sizes ∼0.1 μm) differing only in hydrophobic or hydrophilic surface characteristics were operated at a permeate flux of 10 L/m(2) h in the same lab-scale MBR fed with synthetic wastewater. In addition, identical membrane modules without permeate production (0 L/m(2) h) were operated in the same lab-scale MBR. Membrane modules were autopsied after 1, 10, 20 and 30 days of MBR operation, and total extracellular polymeric substances (EPS) accumulated on the membranes were extracted and characterized in detail using several analytical tools, including conventional colorimetric tests (Lowry and Dubois), liquid chromatography with organic carbon detection (LC-OCD), fluorescence excitation - emission matrices (FEEM), fourier transform infrared (FTIR) and confocal laser scanning microscope (CLSM). The transmembrane pressure (TMP) quickly stabilized with higher values for the hydrophobic membranes than hydrophilic ones. The sulfonated polysulfone (SPSU) membrane had the highest negatively charged membrane surface, accumulated the least amount of foulants and displayed the lowest TMP. The same type of organic foulants developed with time on the four membranes and the composition of biopolymers shifted from protein dominance at early stages of filtration (day 1) towards polysaccharides dominance during later stages of MBR filtration. Nonmetric multidimensional scaling of LC-OCD data showed that biofilm samples clustered according to the sampling event (time) regardless of the membrane surface chemistry (hydrophobic or hydrophilic) or operating mode (with or without permeate flux). These results suggest that EPS composition may not be the dominant parameter for evaluating membrane performance and possibly other parameters such as biofilm thickness, porosity, compactness and structure should be considered in future studies for evaluating the development and impact of biofouling on membrane performance. Copyright © 2016 Elsevier Ltd. All rights reserved.

Evaporation characteristics of thin film liquid argon in nano-scale confinement: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Hasan, Mohammad Nasim; Shavik, Sheikh Mohammad; Rabbi, Kazi Fazle; Haque, Mominul

2016-07-01

Molecular dynamics simulation has been carried out to explore the evaporation characteristics of thin liquid argon film in nano-scale confinement. The present study has been conducted to realize the nano-scale physics of simultaneous evaporation and condensation inside a confined space for a three phase system with particular emphasis on the effect of surface wetting conditions. The simulation domain consisted of two parallel platinum plates; one at the top and another at the bottom. The fluid comprised of liquid argon film at the bottom plate and vapor argon in between liquid argon and upper plate of the domain. Considering hydrophilic and hydrophobic nature of top and bottom surfaces, two different cases have been investigated: (i) Case A: Both top and bottom surfaces are hydrophilic, (ii) Case B: both top and bottom surfaces are hydrophobic. For all cases, equilibrium molecular dynamics (EMD) was performed to reach equilibrium state at 90 K. Then the lower wall was set to four different temperatures such as 110 K, 120 K, 130 K and 140 K to perform non-equilibrium molecular dynamics (NEMD). The variation of temperature and density as well as the variation of system pressure with respect to time were closely monitored for each case. The heat fluxes normal to top and bottom walls were estimated and discussed to illuminate the effectiveness of heat transfer in both hydrophilic and hydrophobic confinement at various boundary temperatures of the bottom plate.

Unifying the Micro and Macro Properties of AGN Feeding and Feedback

NASA Astrophysics Data System (ADS)

Gaspari, Massimo; Sądowski, Aleksander

2017-03-01

We unify the feeding and feedback of supermassive black holes with the global properties of galaxies, groups, and clusters by linking for the first time the physical mechanical efficiency at the horizon and megaparsec scale. The macro hot halo is tightly constrained by the absence of overheating and overcooling as probed by X-ray data and hydrodynamic simulations ({\\varepsilon }{BH}≃ {10}-3 {T}{{x},7.4}). The micro flow is shaped by general-relativistic effects tracked by state-of-the-art GR-RMHD simulations ({\\varepsilon }\\bullet ≃ 0.03). The supermassive black hole properties are tied to the X-ray halo temperature {T}{{x}}, or related cosmic scaling relation (as {L}{{x}}). The model is minimally based on first principles, such as conservation of energy and mass recycling. The inflow occurs via chaotic cold accretion (CCA), the rain of cold clouds condensing out of the quenched cooling flow and then recurrently funneled via inelastic collisions. Within 100s gravitational radii, the accretion energy is transformed into ultrafast 104 km s-1 outflows (UFOs) ejecting most of the inflowing mass. At larger radii, the energy-driven outflow entrains progressively more mass: at roughly kiloparsec scale, the velocities of the hot/warm/cold outflows are a few 103, 1000, and 500 km s-1, with median mass rates ˜ 10, 100, and several 100 {M}⊙ yr-1, respectively. The unified CCA model is consistent with the observations of nuclear UFOs and ionized, neutral, and molecular macro outflows. We provide step-by-step implementation for subgrid simulations, (semi)analytic works, or observational interpretations that require self-regulated AGN feedback at coarse scales, avoiding the a-posteriori fine-tuning of efficiencies.

A Unified Scaling Law in Spiral Galaxies.

PubMed

Koda; Sofue; Wada

2000-03-01

We investigate the origin of a unified scaling relation in spiral galaxies. Observed spiral galaxies are spread on a plane in the three-dimensional logarithmic space of luminosity L, radius R, and rotation velocity V. The plane is expressed as L~&parl0;VR&parr0;alpha in the I passband, where alpha is a constant. On the plane, observed galaxies are distributed in an elongated region which looks like the shape of a surfboard. The well-known scaling relations L-V (Tully-Fisher [TF] relation), V-R (also the TF relation), and R-L (Freeman's law) can be understood as oblique projections of the surfboard-like plane into two-dimensional spaces. This unified interpretation of the known scaling relations should be a clue to understand the physical origin of all the relations consistently. Furthermore, this interpretation can also explain why previous studies could not find any correlation between TF residuals and radius. In order to clarify the origin of this plane, we simulate formation and evolution of spiral galaxies with the N-body/smoothed particle hydrodynamics method, including cooling, star formation, and stellar feedback. Initial conditions are set to 14 isolated spheres with two free parameters, such as mass and angular momentum. The cold dark matter (h=0.5, Omega0=1) cosmology is considered as a test case. The simulations provide the following two conclusions: (1) The slope of the plane is well reproduced but the zero point is not. This zero-point discrepancy could be solved in a low-density (Omega0<1) and high-expansion (h>0.5) cosmology. (2) The surfboard-shaped plane can be explained by the control of galactic mass and angular momentum.

Peptide adsorption on a hydrophobic surface results from an interplay of solvation, surface, and intrapeptide forces.

PubMed

Horinek, D; Serr, A; Geisler, M; Pirzer, T; Slotta, U; Lud, S Q; Garrido, J A; Scheibel, T; Hugel, T; Netz, R R

2008-02-26

The hydrophobic effect, i.e., the poor solvation of nonpolar parts of molecules, plays a key role in protein folding and more generally for molecular self-assembly and aggregation in aqueous media. The perturbation of the water structure accounts for many aspects of protein hydrophobicity. However, to what extent the dispersion interaction between molecular entities themselves contributes has remained unclear. This is so because in peptide folding interactions and structural changes occur on all length scales and make disentangling various contributions impossible. We address this issue both experimentally and theoretically by looking at the force necessary to peel a mildly hydrophobic single peptide molecule from a flat hydrophobic diamond surface in the presence of water. This setup avoids problems caused by bubble adsorption, cavitation, and slow equilibration that complicate the much-studied geometry with two macroscopic surfaces. Using atomic-force spectroscopy, we determine the mean desorption force of a single spider-silk peptide chain as F = 58 +/- 8 pN, which corresponds to a desorption free energy of approximately 5 k(B)T per amino acid. Our all-atomistic molecular dynamics simulation including explicit water correspondingly yields the desorption force F = 54 +/- 15 pN. This observation demonstrates that standard nonpolarizable force fields used in classical simulations are capable of resolving the fine details of the hydrophobic attraction of peptides. The analysis of the involved energetics shows that water-structure effects and dispersive interactions give contributions of comparable magnitude that largely cancel out. It follows that the correct modeling of peptide hydrophobicity must take the intimate coupling of solvation and dispersive effects into account.

Characterizing hydrophobicity of amino acid side chains in a protein environment via measuring contact angle of a water nanodroplet on planar peptide network.

PubMed

Zhu, Chongqin; Gao, Yurui; Li, Hui; Meng, Sheng; Li, Lei; Francisco, Joseph S; Zeng, Xiao Cheng

2016-11-15

Hydrophobicity of macroscopic planar surface is conventionally characterized by the contact angle of water droplets. However, this engineering measurement cannot be directly extended to surfaces of proteins, due to the nanometer scale of amino acids and inherent nonplanar structures. To measure the hydrophobicity of side chains of proteins quantitatively, numerous parameters were developed to characterize behavior of hydrophobic solvation. However, consistency among these parameters is not always apparent. Herein, we demonstrate an alternative way of characterizing hydrophobicity of amino acid side chains in a protein environment by constructing a monolayer of amino acids (i.e., artificial planar peptide network) according to the primary and the β-sheet secondary structures of protein so that the conventional engineering measurement of the contact angle of a water droplet can be brought to bear. Using molecular dynamics simulations, contact angles θ of a water nanodroplet on the planar peptide network, together with excess chemical potentials of purely repulsive methane-sized Weeks-Chandler-Andersen solute, are computed. All of the 20 types of amino acids and the corresponding planar peptide networks are studied. Expectedly, all of the planar peptide networks with nonpolar amino acids are hydrophobic due to θ [Formula: see text] 90°, whereas all of the planar peptide networks of the polar and charged amino acids are hydrophilic due to θ [Formula: see text] 90°. Planar peptide networks of the charged amino acids exhibit complete-wetting behavior due to θ [Formula: see text] 0°. This computational approach for characterization of hydrophobicity can be extended to artificial planar networks of other soft matter.

Molecular modeling of proteinlike inclusions in lipid bilayers: lipid-mediated interactions.

PubMed

Kik, Richard A; Leermakers, Frans A M; Kleijn, J Mieke

2010-02-01

We investigated the insertion of transmembrane structures in a lipid bilayer and their interactions using self-consistent field theory. The lipids are coarse-grained on a united-atom level and consist of a phosphatidylcholinelike headgroup and two hydrophobic tails. The inclusions, acting as simple models for proteins that span biological membranes, are rigid rods (radius R ) with a hydrophobic surface and hydrophilic end caps. The insertion free energy Omega of an individual rod is strongly regulated by the affinity between its hydrophobic surface and the lipid tails. This affinity also controls the best match of the hydrophobic length of the rod with that of the bilayer. The line tension tau(=Omega/2piR) is practically independent of R . The perturbations in the bilayer as a function of distance from the inclusion, have the shape of a damped oscillation. The wavelength and decay length are related to the elastic properties of the bilayer and do not depend on R . These results are used to analyze how the lipid matrix affects the interaction between transmembrane objects, for computational reasons considering the limit of R-->infinity . Contributions on different length scales can be distinguished: (i) a long-range elastic interaction, which is an exponentially decaying oscillation; (ii) an exponentially decaying repulsion on an intermediate length scale, resulting from the loss of conformational entropy of the lipid tails; and (iii) a short-range interaction due to the finite compressibility of the lipid tails, which manifests either as a depletion attraction if there is no affinity between the tails and the inclusions' surface or, otherwise, as an oscillatory structural force.

Assembly of Triblock Amphiphilic Peptides into One-Dimensional Aggregates and Network Formation.

PubMed

Ozgur, Beytullah; Sayar, Mehmet

2016-10-06

Peptide assembly plays a key role in both neurological diseases and development of novel biomaterials with well-defined nanostructures. Synthetic model peptides provide a unique platform to explore the role of intermolecular interactions in the assembly process. A triblock peptide architecture designed by the Hartgerink group is a versatile system which relies on Coulomb interactions, hydrogen bonding, and hydrophobicity to guide these peptides' assembly at three different length scales: β-sheets, double-wall ribbon-like aggregates, and finally a highly porous network structure which can support gels with ≤1% by weight peptide concentration. In this study, by using molecular dynamics simulations of a structure based implicit solvent coarse grained model, we analyzed this hierarchical assembly process. Parametrization of our CG model is based on multiple-state points from atomistic simulations, which enables this model to represent the conformational adaptability of the triblock peptide molecule based on the surrounding medium. Our results indicate that emergence of the double-wall β-sheet packing mechanism, proposed in light of the experimental evidence, strongly depends on the subtle balance of the intermolecular forces. We demonstrate that, even though backbone hydrogen bonding dominates the early nucleation stages, depending on the strength of the hydrophobic and Coulomb forces, alternative structures such as zero-dimensional aggregates with two β-sheets oriented orthogonally (which we refer to as a cross-packed structure) and β-sheets with misoriented hydrophobic side chains are also feasible. We discuss the implications of these competing structures for the three different length scales of assembly by systematically investigating the influence of density, counterion valency, and hydrophobicity.

Correlates of a Taoist orientation.

PubMed

McCollaum, Webster; Zeyrek, Emek Yüce; Lester, David

2006-12-01

Using rating scales no associations were found between having a Taoist orientation to life, death anxiety, and the perception that one's self is unified (versus fragmented) in a sample of southeastern Asian students (18 women and 12 men).

Parkinson's Disease: Hope through Research

MedlinePlus

... The two groups reported similar improvements in motor control and quality of life in scores on the Unified Parkinson’s Disease Rating Scale. On a variety of neuropsychological tests, there were no significant differences between the two ...

Asymmetric and speed-dependent contact angle hysteresis and relaxation of a suddenly stopped moving contact line

NASA Astrophysics Data System (ADS)

Guan, Dongshi; Wang, Yong Jian; Charlaix, Elisabeth; Tong, Penger

We report direct atomic-force-microscope measurements of capillary force hysteresis and relaxation of a circular moving contact line (CL) formed on a long micron-sized hydrophobic fiber intersecting a water-air interface. The measured capillary force hysteresis and CL relaxation show a strong asymmetric speed dependence in the advancing and receding directions. A unified model based on force-assisted barrier-crossing is utilized to find the underlying energy barrier Eb and size λ associated with the defects on the fiber surface. The experiment demonstrates that the pinning (relaxation) and depinning dynamics of the CL can be described by a common microscopic frame-work, and the advancing and receding CLs are influenced by two different sets of relatively wetting and non-wetting defects on the fiber surface. Work supported in part by the Research Grants Council of Hong Kong SAR.

The IR Absorption Spectra of Aqueous Solutions of Dimethylsulfoxide over the Frequency Range 50-300 cm-1 and the Mobility of Water Molecules

NASA Astrophysics Data System (ADS)

Klemenkova, Z. S.; Novskova, T. A.; Lyashchenko, A. K.

2008-04-01

The IR absorption spectra of aqueous solutions of dimethylsulfoxide (DMSO) with concentrations from 100% H2O to 100% DMSO were recorded over the frequency range 50-500 cm-1. The absorption spectra were described using the theoretical scheme of hindered rotators. A model was developed according to which orientation relaxation in solution was related to separate rotations of H2O and DMSO molecules through fixed small and (or) large angles in a unified network of H-bonds consisting of several subsystems ordered to various degrees. The calculated absorption spectra were in agreement with the experimental data in the far IR region. Elementary motions of molecules were found to slow down in the passage from pure dimethylsulfoxide to its aqueous solutions. The special features of the hydrophilic and hydrophobic hydration of DMSO polar and nonpolar groups were considered.

Unified concept of effective one component plasma for hot dense plasmas

DOE PAGES

Clerouin, Jean; Arnault, Philippe; Ticknor, Christopher; ...

2016-03-17

Orbital-free molecular dynamics simulations are used to benchmark two popular models for hot dense plasmas: the one component plasma (OCP) and the Yukawa model. A unified concept emerges where an effective OCP (EOCP) is constructed from the short-range structure of the plasma. An unambiguous ionization and the screening length can be defined and used for a Yukawa system, which reproduces the long-range structure with finite compressibility. Similarly, the dispersion relation of longitudinal waves is consistent with the screened model at vanishing wave number but merges with the OCP at high wave number. Additionally, the EOCP reproduces the overall relaxation timemore » scales of the correlation functions associated with ionic motion. Lastly, in the hot dense regime, this unified concept of EOCP can be fruitfully applied to deduce properties such as the equation of state, ionic transport coefficients, and the ion feature in x-ray Thomson scattering experiments.« less

Genomic prediction unifies animal and plant breeding programs to form platforms for biological discovery.

PubMed

Hickey, John M; Chiurugwi, Tinashe; Mackay, Ian; Powell, Wayne

2017-08-30

The rate of annual yield increases for major staple crops must more than double relative to current levels in order to feed a predicted global population of 9 billion by 2050. Controlled hybridization and selective breeding have been used for centuries to adapt plant and animal species for human use. However, achieving higher, sustainable rates of improvement in yields in various species will require renewed genetic interventions and dramatic improvement of agricultural practices. Genomic prediction of breeding values has the potential to improve selection, reduce costs and provide a platform that unifies breeding approaches, biological discovery, and tools and methods. Here we compare and contrast some animal and plant breeding approaches to make a case for bringing the two together through the application of genomic selection. We propose a strategy for the use of genomic selection as a unifying approach to deliver innovative 'step changes' in the rate of genetic gain at scale.

The search for the hydrophobic force law

PubMed Central

Hammer, Malte U.; Anderson, Travers H.; Chaimovich, Aviel; Scott Shell, M.

2010-01-01

After nearly 30 years of research on the hydrophobic interaction, the search for the hydrophobic force law is still continuing. Indeed, there are more questions than answers, and the experimental data are often quite different for nominally similar conditions, as well as, apparently, for nano-, micro-, and macroscopic surfaces. This has led to the conclusion that the experimentally observed force–distance relationships are either a combination of different ‘fundamental’ interactions, or that the hydrophobic force-law, if there is one, is complex – depending on numerous parameters. The only unexpectedly strong attractive force measured in all experiments so far has a range of D ≈ 100–200 Å, increasing roughly exponentially down to ~ 10–20 Å and then more steeply down to adhesive contact at D = 0 or, for power-law potentials, effectively at D ≈ 2 Å. The measured forces in this regime (100–200 Å) and especially the adhesive forces are much stronger, and have a different distance-dependence from the continuum VDW force (Lifshitz theory) for non-conducting dielectric media. We suggest a three-regime force-law for the forces observed between hydrophobic surfaces: In the first, from 100–200 Å to thousands of ångstroms, the dominating force is created by complementary electrostatic domains or patches on the apposing surfaces and/or bridging vapour cavities; a ‘pure’ but still not well-understood ‘long-range hydrophobic force’ dominates the second regime from ~ 150 to ~ 15 Å, possibly due to an enhanced Hamaker constant associated with the ‘proton-hopping’ polarizability of water; while below ~ 10–15 Å to contact there is another ‘pure short-range hydrophobic force’ related to water structuring effects associated with surface-induced changes in the orientation and/or density of water molecules and H-bonds at the water–hydrophobic interface. We present recent SFA and other experimental results, as well as a simplified model for water based on a spherically-symmetric potential that is able to capture some basic features of hydrophobic association. Such a model may be useful for theoretical studies of the HI over the broad range of scales observed in SFA experiments. PMID:21043428

The search for the hydrophobic force law.

PubMed

Hammer, Malte U; Anderson, Travers H; Chaimovich, Aviel; Shell, M Scott; Israelachvili, Jacob

2010-01-01

After nearly 30 years of research on the hydrophobic interaction, the search for the hydrophobic force law is still continuing. Indeed, there are more questions than answers, and the experimental data are often quite different for nominally similar conditions, as well as, apparently, for nano-, micro-, and macroscopic surfaces. This has led to the conclusion that the experimentally observed force-distance relationships are either a combination of different 'fundamental' interactions, or that the hydrophobic force-law, if there is one, is complex--depending on numerous parameters. The only unexpectedly strong attractive force measured in all experiments so far has a range of D approximately 100-200 angstroms, increasing roughly exponentially down to approximately 10-20 angstroms and then more steeply down to adhesive contact at D = 0 or, for power-law potentials, effectively at D approximately 2 angstroms. The measured forces in this regime (100-200 angstroms) and especially the adhesive forces are much stronger, and have a different distance-dependence from the continuum VDW force (Lifshitz theory) for non-conducting dielectric media. We suggest a three-regime force-law for the forces observed between hydrophobic surfaces: In the first, from 100-200 angstroms to thousands of angstroms, the dominating force is created by complementary electrostatic domains or patches on the apposing surfaces and/or bridging vapour cavities; a 'pure' but still not well-understood 'long-range hydrophobic force' dominates the second regime from approximately 150 to approximately 15 angstroms, possibly due to an enhanced Hamaker constant associated with the 'proton-hopping' polarizability of water; while below approximately 10-15 anstroms to contact there is another 'pure short-range hydrophobic force' related to water structuring effects associated with surface-induced changes in the orientation and/or density of water molecules and H-bonds at the water-hydrophobic interface. We present recent SFA and other experimental results, as well as a simplified model for water based on a spherically-symmetric potential that is able to capture some basic features of hydrophobic association. Such a model may be useful for theoretical studies of the HI over the broad range of scales observed in SFA experiments.

Universal Batch Steganalysis

DTIC Science & Technology

2014-06-30

steganalysis) in large-scale datasets such as might be obtained by monitoring a corporate network or social network. Identifying guilty actors...guilty’ user (of steganalysis) in large-scale datasets such as might be obtained by monitoring a corporate network or social network. Identifying guilty...floating point operations (1 TFLOPs) for a 1 megapixel image. We designed a new implementation using Compute Unified Device Architecture (CUDA) on NVIDIA

Unity of forces at the preon level

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

Babu, K.S.; Pati, J.C.

1993-09-01

In the context of a viable preon model which serves to provide a unified origin of the diverse scales and an explanation for family replication, it is shown that the unity of forces may well occur at the level of preons near the Planck scale in a manner that is novel compared to the conventional approach of elementary quarks and leptons.

Deformation analysis of the unified lunar control networks

NASA Astrophysics Data System (ADS)

Iz, H. Bâki; Chen, Yong Qi; King, Bruce Anthony; Ding, Xiaoli; Wu, Chen

2009-12-01

This study compares the latest Unified Lunar Control Network, ULCN 2005, solution with the earlier ULCN 1994 solution at global and local scales. At the global scale, the relative rotation, translation, and deformation (normal strains and shears) parameters between the two networks are estimated as a whole using their colocated station Cartesian coordinate differences. At the local scale, the network station coordinate differences are examined in local topocentric coordinate systems whose origins are located at the geometric center of quadrangles and tetrahedrons. This study identified that the omission of the topography in the old ULCN solutions shifted the geometric center of the lunar figure up to 5 km in the lunar equatorial plane and induced a few hundred-meter level global rotations of the ULCN 1994 reference frame with respect to ULCN 2005. The displacements between the old and new control networks are less than ± 2 km on the average at the local scale, which behave like translations, caused by the omission of lunar topography in the earlier solution. The contribution of local rigid body rotations and dilatational and compressional components to the local displacements are approximately ± 100 m for a quadrangle/tetrahedron of an average side length of 10 km.

Unified force-level theory of multiscale transient localization and emergent elasticity in polymer solutions and melts

NASA Astrophysics Data System (ADS)

Dell, Zachary E.; Schweizer, Kenneth S.

A unified, microscopic, theoretical understanding of polymer dynamics in concentrated liquids from segmental to macromolecular scales remains an open problem. We have formulated a statistical mechanical theory for this problem that explicitly accounts for intra- and inter-molecular forces at the Kuhn segment level. The theory is self-consistently closed at the level of a matrix of dynamical second moments of a tagged chain. Two distinct regimes of isotropic transient localization are predicted. In semidilute solutions, weak localization is predicted on a mesoscopic length scale between segment and chain scales which is a power law function of the invariant packing length. This is consistent with the breakdown of Rouse dynamics and the emergence of entanglements. The chain structural correlations in the dynamically arrested state are also computed. In dense melts, strong localization is predicted on a scale much smaller than the segment size which is weakly dependent on chain connectivity and signals the onset of glassy dynamics. Predictions of the dynamic plateau shear modulus are consistent with the known features of emergent rubbery and glassy elasticity. Generalizations to treat the effects of chemical crosslinking and physical bond formation in polymer gels are possible.

Ultrasensitive molecular detection using thermal conductance of a hydrophobic gold-water interface.

PubMed

Green, Andrew J; Alaulamie, Arwa A; Baral, Susil; Richardson, Hugh H

2013-09-11

The thermal conductance from a hydrophobic gold aqueous interface is measured with increasing solute concentration. A small amount of aqueous solute molecules (1 solute molecule in 550 water molecules) dramatically increases the heat dissipation into the surrounding liquid. This result is consistent with a thermal conductance that is limited by an interface interaction where minority aqueous components significantly alter the surface properties and heat transport through the interface. The increase in heat dissipation can be used to make an extremely sensitive molecular detector that can be scaled to give single molecule detection without amplification or utilizing fluorescence labels.

Anomalous water dynamics at surfaces and interfaces: synergistic effects of confinement and surface interactions

NASA Astrophysics Data System (ADS)

Biswas, Rajib; Bagchi, Biman

2018-01-01

In nature, water is often found in contact with surfaces that are extended on the scale of molecule size but small on a macroscopic scale. Examples include lipid bilayers and reverse micelles as well as biomolecules like proteins, DNA and zeolites, to name a few. While the presence of surfaces and interfaces interrupts the continuous hydrogen bond network of liquid water, confinement on a mesoscopic scale introduces new features. Even when extended on a molecular scale, natural and biological surfaces often have features (like charge, hydrophobicity) that vary on the scale of the molecular diameter of water. As a result, many new and exotic features, which are not seen in the bulk, appear in the dynamics of water close to the surface. These different behaviors bear the signature of both water-surface interactions and of confinement. In other words, the altered properties are the result of the synergistic effects of surface-water interactions and confinement. Ultrafast spectroscopy, theoretical modeling and computer simulations together form powerful synergistic approaches towards an understanding of the properties of confined water in such systems as nanocavities, reverse micelles (RMs), water inside and outside biomolecules like proteins and DNA, and also between two hydrophobic walls. We shall review the experimental results and place them in the context of theory and simulations. For water confined within RMs, we discuss the possible interference effects propagating from opposite surfaces. Similar interference is found to give rise to an effective attractive force between two hydrophobic surfaces immersed and kept fixed at a separation of d, with the force showing an exponential dependence on this distance. For protein and DNA hydration, we shall examine a multitude of timescales that arise from frustration effects due to the inherent heterogeneity of these surfaces. We pay particular attention to the role of orientational correlations and modification of the same due to interaction with the surfaces.

Potential toxicity of graphene to cell functions via disrupting protein-protein interactions.

PubMed

Luan, Binquan; Huynh, Tien; Zhao, Lin; Zhou, Ruhong

2015-01-27

While carbon-based nanomaterials such as graphene and carbon nanotubes (CNTs) have become popular in state-of-the-art nanotechnology, their biological safety and underlying molecular mechanism is still largely unknown. Experimental studies have been focused at the cellular level and revealed good correlations between cell's death and the application of CNTs or graphene. Using large-scale all-atom molecular dynamics simulations, we theoretically investigate the potential toxicity of graphene to a biological cell at molecular level. Simulation results show that the hydrophobic protein-protein interaction (or recognition) that is essential to biological functions can be interrupted by a graphene nanosheet. Due to the hydrophobic nature of graphene, it is energetically favorable for a graphene nanosheet to enter the hydrophobic interface of two contacting proteins, such as a dimer. The forced separation of two functional proteins can disrupt the cell's metabolism and even lead to the cell's mortality.

Geometrical Patterning of Super-Hydrophobic Biosensing Transistors Enables Space and Time Resolved Analysis of Biological Mixtures.

PubMed

Gentile, Francesco; Ferrara, Lorenzo; Villani, Marco; Bettelli, Manuele; Iannotta, Salvatore; Zappettini, Andrea; Cesarelli, Mario; Di Fabrizio, Enzo; Coppedè, Nicola

2016-01-12

PSS is a conductive polymer that can be integrated into last generation Organic Electrochemical Transistor (OECT) devices for biological inspection, identification and analysis. While a variety of reports in literature demonstrated the chemical and biological sensitivity of these devices, still their ability in resolving complex mixtures remains controversial. Similar OECT devices display good time dynamics behavior but lack spatial resolution. In this work, we integrated PSS with patterns of super-hydrophobic pillars in which a finite number of those pillars is independently controlled for site-selective measurement of a solution. We obtained a multifunctional, hierarchical OECT device that bridges the micro- to the nano-scales for specific, combined time and space resolved analysis of the sample. Due to super-hydrophobic surface properties, the biological species in the drop are driven by convection, diffusion, and the externally applied electric field: the balance/unbalance between these forces will cause the molecules to be transported differently within its volume depending on particle size thus realizing a size-selective separation. Within this framework, the separation and identification of two different molecules, namely Cetyl Trimethyl Ammonium Bromid (CTAB) and adrenaline, in a biological mixture have been demonstrated, showing that geometrical control at the micro-nano scale impart unprecedented selectivity to the devices.

Geometrical Patterning of Super-Hydrophobic Biosensing Transistors Enables Space and Time Resolved Analysis of Biological Mixtures

PubMed Central

Gentile, Francesco; Ferrara, Lorenzo; Villani, Marco; Bettelli, Manuele; Iannotta, Salvatore; Zappettini, Andrea; Cesarelli, Mario; Di Fabrizio, Enzo; Coppedè, Nicola

2016-01-01

PEDOT:PSS is a conductive polymer that can be integrated into last generation Organic Electrochemical Transistor (OECT) devices for biological inspection, identification and analysis. While a variety of reports in literature demonstrated the chemical and biological sensitivity of these devices, still their ability in resolving complex mixtures remains controversial. Similar OECT devices display good time dynamics behavior but lack spatial resolution. In this work, we integrated PEDOT:PSS with patterns of super-hydrophobic pillars in which a finite number of those pillars is independently controlled for site-selective measurement of a solution. We obtained a multifunctional, hierarchical OECT device that bridges the micro- to the nano-scales for specific, combined time and space resolved analysis of the sample. Due to super-hydrophobic surface properties, the biological species in the drop are driven by convection, diffusion, and the externally applied electric field: the balance/unbalance between these forces will cause the molecules to be transported differently within its volume depending on particle size thus realizing a size-selective separation. Within this framework, the separation and identification of two different molecules, namely Cetyl Trimethyl Ammonium Bromid (CTAB) and adrenaline, in a biological mixture have been demonstrated, showing that geometrical control at the micro-nano scale impart unprecedented selectivity to the devices. PMID:26753611

Geometrical Patterning of Super-Hydrophobic Biosensing Transistors Enables Space and Time Resolved Analysis of Biological Mixtures

NASA Astrophysics Data System (ADS)

Gentile, Francesco; Ferrara, Lorenzo; Villani, Marco; Bettelli, Manuele; Iannotta, Salvatore; Zappettini, Andrea; Cesarelli, Mario; di Fabrizio, Enzo; Coppedè, Nicola

2016-01-01

PEDOT:PSS is a conductive polymer that can be integrated into last generation Organic Electrochemical Transistor (OECT) devices for biological inspection, identification and analysis. While a variety of reports in literature demonstrated the chemical and biological sensitivity of these devices, still their ability in resolving complex mixtures remains controversial. Similar OECT devices display good time dynamics behavior but lack spatial resolution. In this work, we integrated PEDOT:PSS with patterns of super-hydrophobic pillars in which a finite number of those pillars is independently controlled for site-selective measurement of a solution. We obtained a multifunctional, hierarchical OECT device that bridges the micro- to the nano-scales for specific, combined time and space resolved analysis of the sample. Due to super-hydrophobic surface properties, the biological species in the drop are driven by convection, diffusion, and the externally applied electric field: the balance/unbalance between these forces will cause the molecules to be transported differently within its volume depending on particle size thus realizing a size-selective separation. Within this framework, the separation and identification of two different molecules, namely Cetyl Trimethyl Ammonium Bromid (CTAB) and adrenaline, in a biological mixture have been demonstrated, showing that geometrical control at the micro-nano scale impart unprecedented selectivity to the devices.

A large scale membrane-binding protein conformational change that initiates at small length scales

NASA Astrophysics Data System (ADS)

Grandpre, Trevor; Andorf, Matthew; Chakravarthy, Srinivas; Lamb, Robert; Poor, Taylor; Landahl, Eric

2013-03-01

The fusion (F) protein of parainfluenza virus 5 (PIV5) is a membrane-bound, homotrimeric glycoprotein located on the surface of PIV5 viral envelopes. Upon being triggered by the receptor-binding protein (HN), F undergoes a greater than 100Å ATP-independent refolding event. This refolding event results in the insertion of a hydrophobic fusion peptide into the membrane of the target cell, followed by the desolvation and subsequent fusion event as the two membranes are brought together. Isothermal calorimetry and hydrophobic dye incorporation experiments indicate that the soluble construct of the F protein undergoes a conformational rearrangement event at around 55 deg C. We present the results of an initial Time-Resolved Small-Angle X-Ray Scattering (TR-SAXS) study of this large scale, entropically driven conformational change using a temperature jump. Although we the measured radius of gyration of this protein changes on a 110 second timescale, we find that the x-ray scattering intensity at higher angles (corresponding to smaller length scales in the protein) changes nearly an order of magnitude faster. We believe this may be a signature of entropically-driven conformational change. To whom correspondence should be addressed

The need for an intermediate mass scale in GUTs

NASA Technical Reports Server (NTRS)

Shafi, Q.

1983-01-01

The minimal SU(5) grand unified field theory (GUT) model fails to resolve the strong charge parity (CP) problem, suffers from the cosmological monopole problem, sheds no light on the nature of the 'dark' mass in the universe, and predicts an unacceptably low value for the baryon asymmetry. All these problems can be overcome in suitable grand unified axion models with an intermediate mass scale of about 10 to the 11th power to 10 to the 12th power GeV. An example based on the gauge group SO(10) is presented. Among other things, it predicts that the axions comprise the 'dark' mass in the universe, and that there exists a galactic monopole flux of 10 to the -8th power to 10 to the -7th power/sq cm/yr. Other topics that are briefly discussed include proton decay, family symmetry, neutrino masses and the gauge hierarchy problem.

A time for multi-scale modeling of anti-fibrotic therapies. Comment on "Towards a unified approach in the modeling of fibrosis: A review with research perspectives" by Martine Ben Amar and Carlo Bianca

NASA Astrophysics Data System (ADS)

Wu, Min

2016-07-01

The development of anti-fibrotic therapies in diversities of diseases becomes more and more urgent recently, such as in pulmonary, renal and liver fibrosis [1,2], as well as in malignant tumor growths [3]. As reviewed by Ben Amar and Bianca [4], various theoretical, experimental and in-silico models have been developed to understand the fibrosis process, where the implication on therapeutic strategies has also been frequently demonstrated (e.g., [5-7]). In [4], these models are analyzed and sorted according to their approaches, and in the end of [4], a unified multi-scale approach was proposed to understand fibrosis. While one of the major purposes of extensive modeling of fibrosis is to shed light on therapeutic strategies, the theoretical, experimental and in-silico studies of anti-fibrosis therapies should be conducted more intensively.

Brittle Fracture In Disordered Media: A Unified Theory

NASA Astrophysics Data System (ADS)

Shekhawat, Ashivni; Zapperi, Stefano; Sethna, James

2013-03-01

We present a unified theory of fracture in disordered brittle media that reconciles apparently conflicting results reported in the literature, as well as several experiments on materials ranging from granite to bones. Our renormalization group based approach yields a phase diagram in which the percolation fixed point, expected for infinite disorder, is unstable for finite disorder and flows to a zero-disorder nucleation-type fixed point, thus showing that fracture has mixed first order and continuous character. In a region of intermediate disorder and finite system sizes, we predict a crossover with mean-field avalanche scaling. We discuss intriguing connections to other phenomena where critical scaling is only observed in finite size systems and disappears in the thermodynamic limit. We present a numerical validation of our theoretical results. We acknowledge support from DOE- BES DE-FG02-07ER46393, ERC-AdG-2011 SIZEFFECT, and the NSF through TeraGrid by LONI under grant TG-DMR100025.

Effect of material flexibility on the thermodynamics and kinetics of hydrophobically induced evaporation of water

PubMed Central

Altabet, Y. Elia; Haji-Akbari, Amir; Debenedetti, Pablo G.

2017-01-01

The evaporation of water induced by confinement between hydrophobic surfaces has received much attention due to its suggested functional role in numerous biophysical phenomena and its importance as a general mechanism of hydrophobic self-assembly. Although much progress has been made in understanding the basic physics of hydrophobically induced evaporation, a comprehensive understanding of the substrate material features (e.g., geometry, chemistry, and mechanical properties) that promote or inhibit such transitions remains lacking. In particular, comparatively little research has explored the relationship between water’s phase behavior in hydrophobic confinement and the mechanical properties of the confining material. Here, we report the results of extensive molecular simulations characterizing the rates, free energy barriers, and mechanism of water evaporation when confined between model hydrophobic materials with tunable flexibility. A single-order-of-magnitude reduction in the material’s modulus results in up to a nine-orders-of-magnitude increase in the evaporation rate, with the corresponding characteristic time decreasing from tens of seconds to tens of nanoseconds. Such a modulus reduction results in a 24-orders-of-magnitude decrease in the reverse rate of condensation, with time scales increasing from nanoseconds to tens of millions of years. Free energy calculations provide the barriers to evaporation and confirm our previous theoretical predictions that making the material more flexible stabilizes the confined vapor with respect to liquid. The mechanism of evaporation involves surface bubbles growing/coalescing to form a subcritical gap-spanning tube, which then must grow to cross the barrier. PMID:28289194

The fabrication and hydrophobic property of micro-nano patterned surface on magnesium alloy using combined sparking sculpture and etching route

NASA Astrophysics Data System (ADS)

Wu, Yunfeng; Wang, Yaming; Liu, Hao; Liu, Yan; Guo, Lixin; Jia, Dechang; Ouyang, Jiahu; Zhou, Yu

2016-12-01

Magnesium alloy with micro-nano structure roughness surface, can serve as the loading reservoirs of medicine capsule and industrial lubricating oil, or mimic 'lotus leaf' hydrophobic surface, having the potential applications in medical implants, automobile, aerospace and electronic products, etc. Herein, we propose a novel strategy to design a micro-nano structure roughness surface on magnesium alloy using combined microarc sparking sculpture and etching in CrO3 aqueous solution. A hydrophobic surface (as an applied example) was further fabricated by chemical decorating on the obtained patterned magnesium alloy surface to enhance the corrosion resistance. The results show that the combined micro-nano structure of 7-9 μm diameter big pores insetting with nano-scale fine pores was duplicated after etched the sparking sculptured 'over growth' oxide regions towards the magnesium substrate. The micro-nano structure surface was chemically decorated using AgNO3 and stearic acid, which enables the contact angle increased from 60° to 146.8°. The increasing contact angle is mainly attributed to the micro-nano structure and the chemical composition. The hydrophobic surface of magnesium alloy improved the corrosion potential from -1.521 V of the bare magnesium to -1.274 V. Generally, the sparking sculpture and then etching route demonstrates a low-cost, high-efficacy method to fabricate a micro-nano structure hydrophobic surface on magnesium alloy. Furthermore, our research on the creating of micro-nano structure roughness surface and the hydrophobic treatment can be easily extended to the other metal materials.

Out-of-water constitutional self-organization of chitosan-cinnamaldehyde dynagels.

PubMed

Marin, Luminita; Moraru, Simona; Popescu, Maria-Cristina; Nicolescu, Alina; Zgardan, Cristina; Simionescu, Bogdan C; Barboiu, Mihail

2014-04-14

An investigation of the constitutional adaptive gelation process of chitosan/cinnamaldehyde (C/Cy) dynagels is reported. These gels generate timely variant macroscopic organization across extended scales. In the first stage, imine-bond formation takes place "in-water" and generates low-ordered hydrogels. The progressive formation of imine bonds further induces "out-of-water" increased reactivity within interdigitated hydrophobic self-assembled layers of Cy, with a protecting environmental effect against hydrolysis and that leads to the stabilization of the imine bonds. The hydrophobic swelling due to Cy layers at the interfaces reaches a critical step when lamellar self-organized hybrids are generated (24 hours). This induces an important restructuration of the hydrogels on the micrometric scale, thus resulting in the formation of highly ordered microporous xerogel morphologies of high potential interest for chemical separations, drug delivery, and sensors. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Synthesis of zeolite from rice husk ash waste of brick industries as hydrophobic adsorbent for fuel grade ethanol purification

NASA Astrophysics Data System (ADS)

Purnomo, A.; Alhanif, M.; Khotimah, C.; Zuhra, UA; Putri, BR; Kumoro, AC

2017-11-01

A lot of researchers have devoted on ethanol utilization as renewable energy to substitute petroleum based gasoline. When ethanol is being used as a new fuel candidate, it should have at least of 99.5% purity. Usually produced via sugar fermentation process, further purification of ethanol from other components in fermentation broth to obtain its fuel grade is a crucial step. The purpose of this research is to produce synthetic zeolite as hydrophobic adsorbent from rice husk ash for ethanol-water separation and to investigate the influence of weight, adsorption time and initial ethanol concentration on zeolite adsorption capacity. This research consisted of rice husk silica extraction, preparation of hydrophobic zeolite adsorbent, physical characterization using SEM, EDX and adsorption test for an ethanol-water solution. Zeolite with highest adsorption capacity was obtained with 15: 1 alumina silica composition. The best adsorption condition was achieved when 4-gram hydrophobic zeolite applied for adsorption of 100 mL of 10% (v/v) ethanol-water solution for 120 minutes, which resulted in ethanol with 98.93% (v/v) purity. The hydrophobic zeolite from rice husk ash is a potential candidate as an efficient adsorbent to purify raw ethanol into fuel grade ethanol. Implementation of this new adsorbent for ethanol production in commercial scale may reduce the energy consumption of that usually used for the distillation processes.

Hydrophobization of epoxy nanocomposite surface with 1H,1H,2H,2H-perfluorooctyltrichlorosilane for superhydrophobic properties

NASA Astrophysics Data System (ADS)

Psarski, Maciej; Marczak, Jacek; Celichowski, Grzegorz; Sobieraj, Grzegorz B.; Gumowski, Konrad; Zhou, Feng; Liu, Weimin

2012-10-01

Nature inspires the design of synthetic materials with superhydrophobic properties, which can be used for applications ranging from self-cleaning surfaces to microfluidic devices. Their water repellent properties are due to hierarchical (micrometer- and nanometre-scale) surface morphological structures, either made of hydrophobic substances or hydrophobized by appropriate surface treatment. In this work, the efficiency of two surface treatment procedures, with a hydrophobic fluoropolymer, synthesized and deposited from 1H,1H,2H,2H-perfluorooctyltrichlorosilane (PFOTS) is investigated. The procedures involved reactions from the gas and liquid phases of the PFOTS/hexane solutions. The hierarchical structure is created in an epoxy nanocomposite surface, by filling the resin with alumina nanoparticles and micron-sized glass beads and subsequent sandblasting with corundum microparticles. The chemical structure of the deposited fluoropolymer was examined using XPS spectroscopy. The topography of the modified surfaces was characterized using scanning electron microscopy (SEM), and atomic force microscopy (AFM). The hydrophobic properties of the modified surfaces were investigated by water contact and sliding angles measurements. The surfaces exhibited water contact angles of above 150° for both modification procedures, however only the gas phase modification provided the non-sticking behaviour of water droplets (sliding angle of 3°). The discrepancy is attributed to extra surface roughness provided by the latter procedure.

Resting state cortical oscillations of patients with Parkinson disease and with and without subthalamic deep brain stimulation: a magnetoencephalography study.

PubMed

Cao, Chunyan; Li, Dianyou; Jiang, Tianxiao; Ince, Nuri Firat; Zhan, Shikun; Zhang, Jing; Sha, Zhiyi; Sun, Bomin

2015-04-01

In this study, we investigate the modification to cortical oscillations of patients with Parkinson disease (PD) by subthalamic deep brain stimulation (STN-DBS). Spontaneous cortical oscillations of patients with PD were recorded with magnetoencephalography during on and off subthalamic nucleus deep brain stimulation states. Several features such as average frequency, average power, and relative subband power in regions of interest were extracted in the frequency domain, and these features were correlated with Unified Parkinson Disease Rating Scale III evaluation. The same features were also investigated in patients with PD without surgery and healthy controls. Patients with Parkinson disease without surgery compared with healthy controls had a significantly lower average frequency and an increased average power in 1 to 48 Hz range in whole cortex. Higher relative power in theta and simultaneous decrease in beta and gamma over temporal and occipital were also observed in patients with PD. The Unified Parkinson Disease Rating Scale III rigidity score correlated with the average frequency and with the relative power of beta and gamma in frontal areas. During subthalamic nucleus deep brain stimulation, the average frequency increased significantly when stimulation was on compared with off state. In addition, the relative power dropped in delta, whereas it rose in beta over the whole cortex. Through the course of stimulation, the Unified Parkinson Disease Rating Scale III rigidity and tremor scores correlated with the relative power of alpha over left parietal. Subthalamic nucleus deep brain stimulation improves the symptoms of PD by suppressing the synchronization of alpha rhythm in somatomotor region.

Hygroscopic Metamorphic 4D Pleats

NASA Astrophysics Data System (ADS)

Yang, Shu

There have been significant interests in morphing 2D sheets into 3D structures via programmed out-of-plane distortion, including bending, tilting, rotating, and folding as seen in recent origami and kirigami strategies. Hydrogel is one of the unique soft materials that can swell and shrink, thereby enabling real-time 4D motions in response to external stimuli, such as pH, temperature, and moisture. To achieve reliable folding behaviors, it often requires a large amount of water molecules or ions diffusing in and out of the hydrogel sheet, thus the entire sheet is immersed in an aqueous solution. Here, we demonstrate the design and folding of hierarchical pleats patterned from a combination of hydrophobic and hygroscopic materials, allowing us to spatially and locally control the water condensation induced by environmental humidity. In turn, we show out-of-plane deformation of the 2D sheets only in the patterned hygroscopic regions, much like the folding behaviors of many plants. By designing the dimension, geometry, and density of hygroscopic microstructures (as pixels) in the hydrophobic materials, we can display the enhanced water condensation together with the spatial guidance of obtained droplets as unified water-harvesting systems. When the water droplets become large enough, they roll off from the hierarchical sheet along the inclined plane that is programmed by the hygroscopic motion of hydrogel, and eventually wrapped by the folded sheet to keep them from evaporation. We acknowledge support from NSF/EFRI-ODISSEI, EFRI 13-31583.

Role of long- and short-range hydrophobic, hydrophilic and charged residues contact network in protein’s structural organization

PubMed Central

2012-01-01

Background The three-dimensional structure of a protein can be described as a graph where nodes represent residues and the strength of non-covalent interactions between them are edges. These protein contact networks can be separated into long and short-range interactions networks depending on the positions of amino acids in primary structure. Long-range interactions play a distinct role in determining the tertiary structure of a protein while short-range interactions could largely contribute to the secondary structure formations. In addition, physico chemical properties and the linear arrangement of amino acids of the primary structure of a protein determines its three dimensional structure. Here, we present an extensive analysis of protein contact subnetworks based on the London van der Waals interactions of amino acids at different length scales. We further subdivided those networks in hydrophobic, hydrophilic and charged residues networks and have tried to correlate their influence in the overall topology and organization of a protein. Results The largest connected component (LCC) of long (LRN)-, short (SRN)- and all-range (ARN) networks within proteins exhibit a transition behaviour when plotted against different interaction strengths of edges among amino acid nodes. While short-range networks having chain like structures exhibit highly cooperative transition; long- and all-range networks, which are more similar to each other, have non-chain like structures and show less cooperativity. Further, the hydrophobic residues subnetworks in long- and all-range networks have similar transition behaviours with all residues all-range networks, but the hydrophilic and charged residues networks don’t. While the nature of transitions of LCC’s sizes is same in SRNs for thermophiles and mesophiles, there exists a clear difference in LRNs. The presence of larger size of interconnected long-range interactions in thermophiles than mesophiles, even at higher interaction strength between amino acids, give extra stability to the tertiary structure of the thermophiles. All the subnetworks at different length scales (ARNs, LRNs and SRNs) show assortativity mixing property of their participating amino acids. While there exists a significant higher percentage of hydrophobic subclusters over others in ARNs and LRNs; we do not find the assortative mixing behaviour of any the subclusters in SRNs. The clustering coefficient of hydrophobic subclusters in long-range network is the highest among types of subnetworks. There exist highly cliquish hydrophobic nodes followed by charged nodes in LRNs and ARNs; on the other hand, we observe the highest dominance of charged residues cliques in short-range networks. Studies on the perimeter of the cliques also show higher occurrences of hydrophobic and charged residues’ cliques. Conclusions The simple framework of protein contact networks and their subnetworks based on London van der Waals force is able to capture several known properties of protein structure as well as can unravel several new features. The thermophiles do not only have the higher number of long-range interactions; they also have larger cluster of connected residues at higher interaction strengths among amino acids, than their mesophilic counterparts. It can reestablish the significant role of long-range hydrophobic clusters in protein folding and stabilization; at the same time, it shed light on the higher communication ability of hydrophobic subnetworks over the others. The results give an indication of the controlling role of hydrophobic subclusters in determining protein’s folding rate. The occurrences of higher perimeters of hydrophobic and charged cliques imply the role of charged residues as well as hydrophobic residues in stabilizing the distant part of primary structure of a protein through London van der Waals interaction. PMID:22720789

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

Liu, Maoyuan; Besford, Quinn Alexander; Mulvaney, Thomas

The entropy of hydrophobic solvation has been explained as the result of ordered solvation structures, of hydrogen bonds, of the small size of the water molecule, of dispersion forces, and of solvent density fluctuations. We report a new approach to the calculation of the entropy of hydrophobic solvation, along with tests of and comparisons to several other methods. The methods are assessed in the light of the available thermodynamic and spectroscopic information on the effects of temperature on hydrophobic solvation. Five model hydrophobes in SPC/E water give benchmark solvation entropies via Widom’s test-particle insertion method, and other methods and modelsmore » are tested against these particle-insertion results. Entropies associated with distributions of tetrahedral order, of electric field, and of solvent dipole orientations are examined. We find these contributions are small compared to the benchmark particle-insertion entropy. Competitive with or better than other theories in accuracy, but with no free parameters, is the new estimate of the entropy contributed by correlations between dipole moments. Dipole correlations account for most of the hydrophobic solvation entropy for all models studied and capture the distinctive temperature dependence seen in thermodynamic and spectroscopic experiments. Entropies based on pair and many-body correlations in number density approach the correct magnitudes but fail to describe temperature and size dependences, respectively. Hydrogen-bond definitions and free energies that best reproduce entropies from simulations are reported, but it is difficult to choose one hydrogen bond model that fits a variety of experiments. The use of information theory, scaled-particle theory, and related methods is discussed briefly. Our results provide a test of the Frank-Evans hypothesis that the negative solvation entropy is due to structured water near the solute, complement the spectroscopic detection of that solvation structure by identifying the structural feature responsible for the entropy change, and point to a possible explanation for the observed dependence on length scale. Our key results are that the hydrophobic effect, i.e. the signature, temperature-dependent, solvation entropy of nonpolar molecules in water, is largely due to a dispersion force arising from correlations between rotating permanent dipole moments, that the strength of this force depends on the Kirkwood g-factor, and that the strength of this force may be obtained exactly without simulation.« less

Supersymmetry from typicality: TeV-scale gauginos and PeV-scale squarks and sleptons.

PubMed

Nomura, Yasunori; Shirai, Satoshi

2014-09-12

We argue that under a set of simple assumptions the multiverse leads to low-energy supersymmetry with the spectrum often called spread or minisplit supersymmetry: the gauginos are in the TeV region with the other superpartners 2 or 3 orders of magnitude heavier. We present a particularly simple realization of supersymmetric grand unified theory using this idea.

Research directions in large scale systems and decentralized control

NASA Technical Reports Server (NTRS)

Tenney, R. R.

1980-01-01

Control theory provides a well established framework for dealing with automatic decision problems and a set of techniques for automatic decision making which exploit special structure, but it does not deal well with complexity. The potential exists for combining control theoretic and knowledge based concepts into a unified approach. The elements of control theory are diagrammed, including modern control and large scale systems.

Hyperresonance Unifying Theory and the resulting Law

NASA Astrophysics Data System (ADS)

Omerbashich, Mensur

2012-07-01

Hyperresonance Unifying Theory (HUT) is herein conceived based on theoretical and experimental geophysics, as that absolute extension of both Multiverse and String Theories, in which all universes (the Hyperverse) - of non-prescribed energies and scales - mutually orbit as well as oscillate in tune. The motivation for this is to explain oddities of "attraction at a distance" and physical unit(s) attached to the Newtonian gravitational constant G. In order to make sure HUT holds absolutely, we operate over non-temporal, unitless and quantities with derived units only. A HUT's harmonic geophysical localization (here for the Earth-Moon system; the Georesonator) is indeed achieved for mechanist and quantum scales, in form of the Moon's Equation of Levitation (of Anti-gravity). HUT holds true for our Solar system the same as its localized equation holds down to the precision of terrestrial G-experiments, regardless of the scale: to 10^-11 and 10^-39 for mechanist and quantum scales, respectively. Due to its absolute accuracy (within NIST experimental limits), the derived equation is regarded a law. HUT can indeed be demonstrated for our entire Solar system in various albeit empirical ways. In summary, HUT shows: (i) how classical gravity can be expressed in terms of scale and the speed of light; (ii) the tuning-forks principle is universal; (iii) the body's fundamental oscillation note is not a random number as previously believed; (iv) earthquakes of about M6 and stronger arise mainly due to Earth's alignments longer than three days to two celestial objects in our Solar system, whereas M7+ earthquakes occur mostly during two simultaneous such alignments; etc. HUT indicates: (v) quantum physics is objectocentric, i.e. trivial in absolute terms so it cannot be generalized beyond classical mass-bodies; (vi) geophysics is largely due to the magnification of mass resonance; etc. HUT can be extended to multiverse (10^17) and string scales (10^-67) too, providing a constraint to String Theory. HUT is the unifying theory as it demotes classical forces to states of stringdom. The String Theory's paradigm on vibrational rather than particlegenic reality has thus been confirmed.

Experimental study on the flow/ heat transfer performance of micro-scale pin fin coating with super-hydrophobic surface adding Nano particle

NASA Astrophysics Data System (ADS)

Hua, Junye; Duan, Yuanyuan; Li, Gui; Xu, Qiong; Li, Dong; Wu, Wei; Zhao, Xiaobao; Qiu, Delai

2018-02-01

The experimental studies on heat transfer and flow resistance characteristics of ellipse-shape micro pin fin have been conducted which is drafted with hydrophobic material, holding the various contact angles fulfilled by adjusting the amount of Nano particle. The results show that with the increases of contact angle(83°,99.5°, 119.5°and 151.5°), the bottom wall temperature rises under the same flow rate. Under a certain heating condition with heating power as 100 W, the average convective heat transfer coefficient decreases with the increase of contact angle with the same Re. The value of Nu for ellipse-shape micro pin fin increases with a higher Re, with the maximum value under experimental condition of Nu as 25. Besides, the friction coefficient of micro pin fin experimental section drafted hydrophobicity treatment significantly decreases, compared with the smooth micro pin fin experimental section (θ = 83°). While the higher contact angle has obvious positive influences on friction coefficient under the same Re. Generally, the flow resistance performance of ellipse-shape micro pin fin drafted with hydrophobic material is better than that without any treatment.

VIBRATING PERVAPORATION MODULES: EFFECT OF MODULE DESIGN ON PERFORMANCE

EPA Science Inventory

A third commercial-scale vibrating pervaporation membrane module was fabricated and evaluated for the separation of volatile organic compounds (VOCs) from aqueous solutions. Experiments with surrogate solutions of four hydrophobic VOCs (1,1,1-trichloroethane (TCA), trichloroethy...

Allometric scaling of hepatic biotransformation in rainbow trout

EPA Science Inventory

Biotransformation can markedly reduce the extent to which hydrophobic organic chemicals accumulate in fish. However, predicting the impacts of biotransformation on chemical accumulation is complicated by a number of factors, including the possible influence of differences in fis...

ADSORPTION AND MEMBRANE SEPARATION MEASUREMENTS WITH MIXTURES OF ETHANOL, ACETIC ACID, AND WATER

EPA Science Inventory

Biomass fermentation produces ethanol and other renewable biofuels. Pervaporation using hydrophobic membranes is potentially a cost-effective means of removing biofuels from fermentation broths for small- to medium-scale applications. Silicalite-filled polydimethylsiloxane (PDMS)...

Scalable and cleavable polysaccharide nanocarriers for the delivery of chemotherapy drugs.

PubMed

Wang, Hao; Dai, Tingting; Li, Shengli; Zhou, Shuyan; Yuan, Xiaojing; You, Jiayi; Wang, Chenglong; Mukwaya, Vincent; Zhou, Guangdong; Liu, Guojun; Wei, Xiaohui; Dou, Hongjing

2018-05-01

While polysaccharide-based nanocarriers have been recognized for their crucial roles in tumor theranostics, the industrial-scale production of nanotherapeutics still remains a significant challenge. Most current approaches adopt a postpolymerization self-assembly strategy that follows a separate synthetic step and thus suffers from subgram scale yields and a limited range of application. In this study, we demonstrate the kilogram-scale formation of polysaccharide-polyacrylate nanocarriers at concentrations of up to 5 wt% through a one-pot approach - starting from various acrylate monomers and polysaccharides - that combines aspects of hydrophobicity-induced self-assembly with the free radical graft copolymerization of acrylate monomers from polysaccharide backbones into a single process that is thus denoted as a graft copolymerization induced self-assembly. We also demonstrate that this novel approach is applicable to a broad range of polysaccharides and acrylates. Notably, by choosing a crosslinker that bears a disulfide group and two vinyl capping groups to structurally lock the nanocarriers, the products are rendered cleavable in the reducing environments encountered at tumor sites and thus provide ideal candidates for the construction of anticancer nanotherapeutic systems. In vitro and in vivo studies demonstrated that the use of this nanocarrier for the delivery of doxorubicin hydrochloride (DOX) significantly decreased the side effects of DOX and improved the bio-safety of the chemotherapy accordingly. While polysaccharide-based nanocarriers have been recognized for their crucial roles in tumor theranostics, the industrial-scale production of these nanotherapeutics still remains a significant challenge. Most current approaches adopt a post-polymerization self-assembly strategy which that follows a separate synthetic step, and thus suffers from sub-gram scale yields and a limited range of application. In this study, the hydrophobic effect was combined with free radical polymerization to facilitate the graft copolymerization-induced self-assembly (GISA) of acrylate monomers with various hydrophobicities to construct cleavable polysaccharide-polyacrylate nanocarriers at a high efficiency with excellent potential for industrial-scale production. We envision that these nanocarriers will contribute to the development of tumor nanotheranostics that combine the biological functionalities of polysaccharides with the unmatched application-specific flexibility of nanocarriers. Copyright © 2018 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Scaling laws for coastal overwash morphology

NASA Astrophysics Data System (ADS)

Lazarus, Eli D.

2016-12-01

Overwash is a physical process of coastal sediment transport driven by storm events and is essential to landscape resilience in low-lying barrier environments. This work establishes a comprehensive set of scaling laws for overwash morphology: unifying quantitative descriptions with which to compare overwash features by their morphological attributes across case examples. Such scaling laws also help relate overwash features to other morphodynamic phenomena. Here morphometric data from a physical experiment are compared with data from natural examples of overwash features. The resulting scaling relationships indicate scale invariance spanning several orders of magnitude. Furthermore, these new relationships for overwash morphology align with classic scaling laws for fluvial drainages and alluvial fans.

A new uniformly valid asymptotic integration algorithm for elasto-plastic creep and unified viscoplastic theories including continuum damage

NASA Technical Reports Server (NTRS)

Chulya, Abhisak; Walker, Kevin P.

1991-01-01

A new scheme to integrate a system of stiff differential equations for both the elasto-plastic creep and the unified viscoplastic theories is presented. The method has high stability, allows large time increments, and is implicit and iterative. It is suitable for use with continuum damage theories. The scheme was incorporated into MARC, a commercial finite element code through a user subroutine called HYPELA. Results from numerical problems under complex loading histories are presented for both small and large scale analysis. To demonstrate the scheme's accuracy and efficiency, comparisons to a self-adaptive forward Euler method are made.

ViDI: Virtual Diagnostics Interface. Volume 2; Unified File Format and Web Services as Applied to Seamless Data Transfer

NASA Technical Reports Server (NTRS)

Fleming, Gary A. (Technical Monitor); Schwartz, Richard J.

2004-01-01

The desire to revolutionize the aircraft design cycle from its currently lethargic pace to a fast turn-around operation enabling the optimization of non-traditional configurations is a critical challenge facing the aeronautics industry. In response, a large scale effort is underway to not only advance the state of the art in wind tunnel testing, computational modeling, and information technology, but to unify these often disparate elements into a cohesive design resource. This paper will address Seamless Data Transfer, the critical central nervous system that will enable a wide variety of varied components to work together.

Hilltop supernatural inflation and SUSY unified models

NASA Astrophysics Data System (ADS)

Kohri, Kazunori; Lim, C. S.; Lin, Chia-Min; Mimura, Yukihiro

2014-01-01

In this paper, we consider high scale (100TeV) supersymmetry (SUSY) breaking and realize the idea of hilltop supernatural inflation in concrete particle physics models based on flipped-SU(5)and Pati-Salam models in the framework of supersymmetric grand unified theories (SUSY GUTs). The inflaton can be a flat direction including right-handed sneutrino and the waterfall field is a GUT Higgs. The spectral index is ns = 0.96 which fits very well with recent data by PLANCK satellite. There is no both thermal and non-thermal gravitino problems. Non-thermal leptogenesis can be resulted from the decay of right-handed sneutrino which plays (part of) the role of inflaton.

A new uniformly valid asymptotic integration algorithm for elasto-plastic-creep and unified viscoplastic theories including continuum damage

NASA Technical Reports Server (NTRS)

Chulya, A.; Walker, K. P.

1989-01-01

A new scheme to integrate a system of stiff differential equations for both the elasto-plastic creep and the unified viscoplastic theories is presented. The method has high stability, allows large time increments, and is implicit and iterative. It is suitable for use with continuum damage theories. The scheme was incorporated into MARC, a commercial finite element code through a user subroutine called HYPELA. Results from numerical problems under complex loading histories are presented for both small and large scale analysis. To demonstrate the scheme's accuracy and efficiency, comparisons to a self-adaptive forward Euler method are made.

An Extended Eddy-Diffusivity Mass-Flux Scheme for Unified Representation of Subgrid-Scale Turbulence and Convection

NASA Astrophysics Data System (ADS)

Tan, Zhihong; Kaul, Colleen M.; Pressel, Kyle G.; Cohen, Yair; Schneider, Tapio; Teixeira, João.

2018-03-01

Large-scale weather forecasting and climate models are beginning to reach horizontal resolutions of kilometers, at which common assumptions made in existing parameterization schemes of subgrid-scale turbulence and convection—such as that they adjust instantaneously to changes in resolved-scale dynamics—cease to be justifiable. Additionally, the common practice of representing boundary-layer turbulence, shallow convection, and deep convection by discontinuously different parameterizations schemes, each with its own set of parameters, has contributed to the proliferation of adjustable parameters in large-scale models. Here we lay the theoretical foundations for an extended eddy-diffusivity mass-flux (EDMF) scheme that has explicit time-dependence and memory of subgrid-scale variables and is designed to represent all subgrid-scale turbulence and convection, from boundary layer dynamics to deep convection, in a unified manner. Coherent up and downdrafts in the scheme are represented as prognostic plumes that interact with their environment and potentially with each other through entrainment and detrainment. The more isotropic turbulence in their environment is represented through diffusive fluxes, with diffusivities obtained from a turbulence kinetic energy budget that consistently partitions turbulence kinetic energy between plumes and environment. The cross-sectional area of up and downdrafts satisfies a prognostic continuity equation, which allows the plumes to cover variable and arbitrarily large fractions of a large-scale grid box and to have life cycles governed by their own internal dynamics. Relatively simple preliminary proposals for closure parameters are presented and are shown to lead to a successful simulation of shallow convection, including a time-dependent life cycle.

An Extended Eddy‐Diffusivity Mass‐Flux Scheme for Unified Representation of Subgrid‐Scale Turbulence and Convection

PubMed Central

Tan, Zhihong; Kaul, Colleen M.; Pressel, Kyle G.; Cohen, Yair; Teixeira, João

2018-01-01

Abstract Large‐scale weather forecasting and climate models are beginning to reach horizontal resolutions of kilometers, at which common assumptions made in existing parameterization schemes of subgrid‐scale turbulence and convection—such as that they adjust instantaneously to changes in resolved‐scale dynamics—cease to be justifiable. Additionally, the common practice of representing boundary‐layer turbulence, shallow convection, and deep convection by discontinuously different parameterizations schemes, each with its own set of parameters, has contributed to the proliferation of adjustable parameters in large‐scale models. Here we lay the theoretical foundations for an extended eddy‐diffusivity mass‐flux (EDMF) scheme that has explicit time‐dependence and memory of subgrid‐scale variables and is designed to represent all subgrid‐scale turbulence and convection, from boundary layer dynamics to deep convection, in a unified manner. Coherent up and downdrafts in the scheme are represented as prognostic plumes that interact with their environment and potentially with each other through entrainment and detrainment. The more isotropic turbulence in their environment is represented through diffusive fluxes, with diffusivities obtained from a turbulence kinetic energy budget that consistently partitions turbulence kinetic energy between plumes and environment. The cross‐sectional area of up and downdrafts satisfies a prognostic continuity equation, which allows the plumes to cover variable and arbitrarily large fractions of a large‐scale grid box and to have life cycles governed by their own internal dynamics. Relatively simple preliminary proposals for closure parameters are presented and are shown to lead to a successful simulation of shallow convection, including a time‐dependent life cycle. PMID:29780442

Big Hydrophobic Capillary Fluidics; Basically Water Ping Pong in Space

NASA Astrophysics Data System (ADS)

Weislogel, Mark; Attari, Babak; Wollman, Andrew; Cardin, Karl; Geile, John; Lindner, Thomas

2016-11-01

Capillary surfaces can be enormous in environments where the effects of gravity are small. In this presentation we review a number of interesting examples from demonstrative experiments performed in drop towers and aboard the International Space Station. The topic then focuses on large length scale hydrophobic phenomena including puddle jumping, spontaneous particle ejections, and large drop rebounds akin to water ping pong in space. Unseen footage of NASA Astronaut Scott Kelly playing water ping pong in space will be shown. Quantitative and qualitative results are offered to assist in the design of experiments for ongoing research. NASA NNX12A047A.

Conformations of the Huntingtin N-term in aqueous solution from atomistic simulations.

PubMed

Rossetti, Giulia; Cossio, Pilar; Laio, Alessandro; Carloni, Paolo

2011-10-03

The first 17 amino acids of Huntingtin protein (N17) play a crucial role in the protein's aggregation. Here we predict its free energy landscape in aqueous solution by using bias exchange metadynamics. All our findings are consistent with experimental data. N17 populates four main kinetic basins, which interconvert on the microsecond time-scale. The most populated basin (about 75%) is a random coil, with an extended flat exposed hydrophobic surface. This might create a hydrophobic seed promoting Huntingtin aggregation. The other main populated basins contain helical conformations, which could facilitate N17 binding on its cellular targets. Copyright © 2011. Published by Elsevier B.V.

Shape dependence of slip length on patterned hydrophobic surfaces

NASA Astrophysics Data System (ADS)

Gu, Xiaokun; Chen, Min

2011-08-01

The effects of solid-liquid interfacial shape on the boundary velocity slip of patterned hydrophobic surfaces are investigated. The scaling law in literature is extended to demonstrate the role of such shape, indicating a decrease of the effective slip length with increasing interfacial roughness. A patterned surface with horizontally aligned carbon nanotube arrays reaches an effective slip length of 83 nm, by utilizing large intrinsic slippage of carbon nanotube while keeping away from the negative effects of interfacial curvature through the flow direction. The results emphasize the importance of avoiding the solid-liquid interfacial roughness in low-friction patterned surface design and manufacture.

Prediction of delayed retention of antibodies in hydrophobic interaction chromatography from sequence using machine learning.

PubMed

Jain, Tushar; Boland, Todd; Lilov, Asparouh; Burnina, Irina; Brown, Michael; Xu, Yingda; Vásquez, Maximiliano

2017-12-01

The hydrophobicity of a monoclonal antibody is an important biophysical property relevant for its developability into a therapeutic. In addition to characterizing heterogeneity, Hydrophobic Interaction Chromatography (HIC) is an assay that is often used to quantify the hydrophobicity of an antibody to assess downstream risks. Earlier studies have shown that retention times in this assay can be correlated to amino-acid or atomic propensities weighted by the surface areas obtained from protein 3-dimensional structures. The goal of this study is to develop models to enable prediction of delayed HIC retention times directly from sequence. We utilize the randomforest machine learning approach to estimate the surface exposure of amino-acid side-chains in the variable region directly from the antibody sequence. We obtain mean-absolute errors of 4.6% for the prediction of surface exposure. Using experimental HIC data along with the estimated surface areas, we derive an amino-acid propensity scale that enables prediction of antibodies likely to have delayed retention times in the assay. We achieve a cross-validation Area Under Curve of 0.85 for the Receiver Operating Characteristic curve of our model. The low computational expense and high accuracy of this approach enables real-time assessment of hydrophobic character to enable prioritization of antibodies during the discovery process and rational engineering to reduce hydrophobic liabilities. Structure data, aligned sequences, experimental data and prediction scores for test-cases, and R scripts used in this work are provided as part of the Supplementary Material. tushar.jain@adimab.com. Supplementary data are available at Bioinformatics online. © The Author (2017). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com

Quantitative expression of protein heterogeneity: Response of amino acid side chains to their local environment.

PubMed

Bandyopadhyay, Debashree; Mehler, Ernest L

2008-08-01

A general method has been developed to characterize the hydrophobicity or hydrophilicity of the microenvironment (MENV), in which a given amino acid side chain is immersed, by calculating a quantitative property descriptor (QPD) based on the relative (to water) hydrophobicity of the MENV. Values of the QPD were calculated for a test set of 733 proteins to analyze the modulating effects on amino acid residue properties by the MENV in which they are imbedded. The QPD values and solvent accessibility were used to derive a partitioning of residues based on the MENV hydrophobicities. From this partitioning, a new hydrophobicity scale was developed, entirely in the context of protein structure, where amino acid residues are immersed in one or more "MENVpockets." Thus, the partitioning is based on the residues "sampling" a large number of "solvents" (MENVs) that represent a very large range of hydrophobicity values. It was found that the hydrophobicity of around 80% of amino acid side chains and their MENV are complementary to each other, but for about 20%, the MENV and their imbedded residue can be considered as mismatched. Many of these mismatches could be rationalized in terms of the structural stability of the protein and/or the involvement of the imbedded residue in function. The analysis also indicated a remarkable conservation of local environments around highly conserved active site residues that have similar functions across protein families, but where members have relatively low sequence homology. Thus, quantitative evaluation of this QPD is suggested, here, as a tool for structure-function prediction, analysis, and parameter development for the calculation of properties in proteins. (c) 2008 Wiley-Liss, Inc.

Behavior of Solvent-Exposed Hydrophobic Groove in the Anti-Apoptotic Bcl-XL Protein: Clues for Its Ability to Bind Diverse BH3 Ligands from MD Simulations

PubMed Central

Sankararamakrishnan, Ramasubbu

2013-01-01

Bcl-XL is a member of Bcl-2 family of proteins involved in the regulation of intrinsic pathway of apoptosis. Its overexpression in many human cancers makes it an important target for anti-cancer drugs. Bcl-XL interacts with the BH3 domain of several pro-apoptotic Bcl-2 partners. This helical bundle protein has a pronounced hydrophobic groove which acts as a binding region for the BH3 domains. Eight independent molecular dynamics simulations of the apo/holo forms of Bcl-XL were carried out to investigate the behavior of solvent-exposed hydrophobic groove. The simulations used either a twin-range cut-off or particle mesh Ewald (PME) scheme to treat long-range interactions. Destabilization of the BH3 domain-containing helix H2 was observed in all four twin-range cut-off simulations. Most of the other major helices remained stable. The unwinding of H2 can be related to the ability of Bcl-XL to bind diverse BH3 ligands. The loss of helical character can also be linked to the formation of homo- or hetero-dimers in Bcl-2 proteins. Several experimental studies have suggested that exposure of BH3 domain is a crucial event before they form dimers. Thus unwinding of H2 seems to be functionally very important. The four PME simulations, however, revealed a stable helix H2. It is possible that the H2 unfolding might occur in PME simulations at longer time scales. Hydrophobic residues in the hydrophobic groove are involved in stable interactions among themselves. The solvent accessible surface areas of bulky hydrophobic residues in the groove are significantly buried by the loop LB connecting the helix H2 and subsequent helix. These observations help to understand how the hydrophobic patch in Bcl-XL remains stable in the solvent-exposed state. We suggest that both the destabilization of helix H2 and the conformational heterogeneity of loop LB are important factors for binding of diverse ligands in the hydrophobic groove of Bcl-XL. PMID:23468841

(In)dependence of 𝜃 in the Higgs regime without axions

NASA Astrophysics Data System (ADS)

Shifman, Mikhail; Vainshtein, Arkady

2017-05-01

We revisit the issue of the vacuum angle 𝜃 dependence in weakly coupled (Higgsed) Yang-Mills theories. Two most popular mechanisms for eliminating physical 𝜃 dependence are massless quarks and axions. Anselm and Johansen noted that the vacuum angle 𝜃EW, associated with the electroweak SU(2) in the Glashow-Weinberg-Salam model (Standard Model, SM), is unobservable although all fermion fields obtain masses through Higgsing and there is no axion. We generalize this idea to a broad class of Higgsed Yang-Mills theories. In the second part, we consider the consequences of Grand Unification. We start from a unifying group, e.g. SU(5), at a high ultraviolet scale and evolve the theory down within the Wilson procedure. If on the way to infrared the unifying group is broken down into a few factors, all factor groups inherit one and the same 𝜃 angle — that of the unifying group. We show that embedding the SM in SU(5) drastically changes the Anselm-Johansen conclusion: the electroweak vacuum angle 𝜃EW, equal to 𝜃QCD becomes in principle observable in ΔB = ΔL = ±1 processes. We also note in passing that if the axion mechanism is set up above the unification scale, we have one and the same axion in the electroweak theory and QCD, and their impacts are interdependent.

Complexity theory, time series analysis and Tsallis q-entropy principle part one: theoretical aspects

NASA Astrophysics Data System (ADS)

Pavlos, George P.

2017-12-01

In this study, we present the highlights of complexity theory (Part I) and significant experimental verifications (Part II) and we try to give a synoptic description of complexity theory both at the microscopic and at the macroscopic level of the physical reality. Also, we propose that the self-organization observed macroscopically is a phenomenon that reveals the strong unifying character of the complex dynamics which includes thermodynamical and dynamical characteristics in all levels of the physical reality. From this point of view, macroscopical deterministic and stochastic processes are closely related to the microscopical chaos and self-organization. The scientific work of scientists such as Wilson, Nicolis, Prigogine, Hooft, Nottale, El Naschie, Castro, Tsallis, Chang and others is used for the development of a unified physical comprehension of complex dynamics from the microscopic to the macroscopic level. Finally, we provide a comprehensive description of the novel concepts included in the complexity theory from microscopic to macroscopic level. Some of the modern concepts that can be used for a unified description of complex systems and for the understanding of modern complexity theory, as it is manifested at the macroscopic and the microscopic level, are the fractal geometry and fractal space-time, scale invariance and scale relativity, phase transition and self-organization, path integral amplitudes, renormalization group theory, stochastic and chaotic quantization and E-infinite theory, etc.

Comments on “A Unified Representation of Deep Moist Convection in Numerical Modeling of the Atmosphere. Part I”

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

Zhang, Guang; Fan, Jiwen; Xu, Kuan-Man

2015-06-01

Arakawa and Wu (2013, hereafter referred to as AW13) recently developed a formal approach to a unified parameterization of atmospheric convection for high-resolution numerical models. The work is based on ideas formulated by Arakawa et al. (2011). It lays the foundation for a new parameterization pathway in the era of high-resolution numerical modeling of the atmosphere. The key parameter in this approach is convective cloud fraction. In conventional parameterization, it is assumed that <<1. This assumption is no longer valid when horizontal resolution of numerical models approaches a few to a few tens kilometers, since in such situations convective cloudmore » fraction can be comparable to unity. Therefore, they argue that the conventional approach to parameterizing convective transport must include a factor 1 - in order to unify the parameterization for the full range of model resolutions so that it is scale-aware and valid for large convective cloud fractions. While AW13’s approach provides important guidance for future convective parameterization development, in this note we intend to show that the conventional approach already has this scale awareness factor 1 - built in, although not recognized for the last forty years. Therefore, it should work well even in situations of large convective cloud fractions in high-resolution numerical models.« less

Nanoscale Dewetting Transition in Protein Complex Folding

PubMed Central

Hua, Lan; Huang, Xuhui; Liu, Pu; Zhou, Ruhong; Berne, Bruce J.

2011-01-01

In a previous study, a surprising drying transition was observed to take place inside the nanoscale hydrophobic channel in the tetramer of the protein melittin. The goal of this paper is to determine if there are other protein complexes capable of displaying a dewetting transition during their final stage of folding. We searched the entire protein data bank (PDB) for all possible candidates, including protein tetramers, dimers, and two-domain proteins, and then performed the molecular dynamics (MD) simulations on the top candidates identified by a simple hydrophobic scoring function based on aligned hydrophobic surface areas. Our large scale MD simulations found several more proteins, including three tetramers, six dimers, and two two-domain proteins, which display a nanoscale dewetting transition in their final stage of folding. Even though the scoring function alone is not sufficient (i.e., a high score is necessary but not sufficient) in identifying the dewetting candidates, it does provide useful insights into the features of complex interfaces needed for dewetting. All top candidates have two features in common: (1) large aligned (matched) hydrophobic areas between two corresponding surfaces, and (2) large connected hydrophobic areas on the same surface. We have also studied the effect on dewetting of different water models and different treatments of the long-range electrostatic interactions (cutoff vs PME), and found the dewetting phenomena is fairly robust. This work presents a few proteins other than melittin tetramer for further experimental studies of the role of dewetting in the end stages of protein folding. PMID:17608515

Do changes in connectivity explain desertification?

USDA-ARS?s Scientific Manuscript database

Desertification, broad-scale land degradation in drylands, is a major environmental hazard facing inhabitants of the world’s deserts as well as an important component of global change. There is no unifying framework that simply and effectively explains different forms of desertification. Here we arg...

Study of the antimicrobial activity of cyclic cation-based ionic liquids via experimental and group contribution QSAR model.

PubMed

Ghanem, Ouahid Ben; Shah, Syed Nasir; Lévêque, Jean-Marc; Mutalib, M I Abdul; El-Harbawi, Mohanad; Khan, Amir Sada; Alnarabiji, Mohamad Sahban; Al-Absi, Hamada R H; Ullah, Zahoor

2018-03-01

Over the past decades, Ionic liquids (ILs) have gained considerable attention from the scientific community in reason of their versatility and performance in many fields. However, they nowadays remain mainly for laboratory scale use. The main barrier hampering their use in a larger scale is their questionable ecological toxicity. This study investigated the effect of hydrophobic and hydrophilic cyclic cation-based ILs against four pathogenic bacteria that infect humans. For that, cations, either of aromatic character (imidazolium or pyridinium) or of non-aromatic nature, (pyrrolidinium or piperidinium), were selected with different alkyl chain lengths and combined with both hydrophilic and hydrophobic anionic moieties. The results clearly demonstrated that introducing of hydrophobic anion namely bis((trifluoromethyl)sulfonyl)amide, [NTF 2 ] and the elongation of the cations substitutions dramatically affect ILs toxicity behaviour. The established toxicity data [50% effective concentration (EC 50 )] along with similar endpoint collected from previous work against Aeromonas hydrophila were combined to developed quantitative structure-activity relationship (QSAR) model for toxicity prediction. The model was developed and validated in the light of Organization for Economic Co-operation and Development (OECD) guidelines strategy, producing good correlation coefficient R 2 of 0.904 and small mean square error (MSE) of 0.095. The reliability of the QSAR model was further determined using k-fold cross validation. Copyright © 2017 Elsevier Ltd. All rights reserved.

Development of Biomimetic and Functionally Responsive Surfaces

NASA Astrophysics Data System (ADS)

Anastasiadis, Spiros H.

2010-03-01

Controlling the surface morphology of solids and manufacturing of functional surfaces with special responsive properties has been the subject of intense research. We report a methodology for creating multifunctionally responsive surfaces by irradiating silicon wafers with femtosecond laser pulses and subsequently coating them with different types of functional conformal coatings. Such surfaces exhibit controlled dual-scale roughness at the micro- and the nano-scale, which mimics the hierarchical morphology of water repellent natural surfaces. When a simple alkylsilane coating is utilized, highly water repellent surfaces are produced that quantitatively compare to those of the Lotus leaf. When a polymer brush is ``grafted from" these surfaces based on a pH-sensitive polymer, the surfaces can alter their behavior from super-hydrophilic (after immersion in a low pH buffer) to super-hydrophobic and water-repellent (following immersion to a high pH buffer). We quantify the water repellency of such responsive systems by drop elasticity measurements whereas we demonstrate that the water repellent state of such surface requires appropriate hydrophobicity of the functionalizing polymer. When a photo-responsive azobenzene-type polymer is deposited, a dynamic optical control of the wetting properties is obtained and the surface can be switched from super-hydrophilic (following UV irradiation) to hydrophobic (following green irradiation). In all the above cases we show that the principal effect of roughness is to cause amplification of the response to the different external stimuli.

Development and validation of Big Four personality scales for the Schedule for Nonadaptive and Adaptive Personality--Second Edition (SNAP-2).

PubMed

Calabrese, William R; Rudick, Monica M; Simms, Leonard J; Clark, Lee Anna

2012-09-01

Recently, integrative, hierarchical models of personality and personality disorder (PD)--such as the Big Three, Big Four, and Big Five trait models--have gained support as a unifying dimensional framework for describing PD. However, no measures to date can simultaneously represent each of these potentially interesting levels of the personality hierarchy. To unify these measurement models psychometrically, we sought to develop Big Five trait scales within the Schedule for Nonadaptive and Adaptive Personality--Second Edition (SNAP-2). Through structural and content analyses, we examined relations between the SNAP-2, the Big Five Inventory (BFI), and the NEO Five-Factor Inventory (NEO-FFI) ratings in a large data set (N = 8,690), including clinical, military, college, and community participants. Results yielded scales consistent with the Big Four model of personality (i.e., Neuroticism, Conscientiousness, Introversion, and Antagonism) and not the Big Five, as there were insufficient items related to Openness. Resulting scale scores demonstrated strong internal consistency and temporal stability. Structural validity and external validity were supported by strong convergent and discriminant validity patterns between Big Four scale scores and other personality trait scores and expectable patterns of self-peer agreement. Descriptive statistics and community-based norms are provided. The SNAP-2 Big Four Scales enable researchers and clinicians to assess personality at multiple levels of the trait hierarchy and facilitate comparisons among competing big-trait models. PsycINFO Database Record (c) 2012 APA, all rights reserved.

Development and Validation of Big Four Personality Scales for the Schedule for Nonadaptive and Adaptive Personality-2nd Edition (SNAP-2)

PubMed Central

Calabrese, William R.; Rudick, Monica M.; Simms, Leonard J.; Clark, Lee Anna

2012-01-01

Recently, integrative, hierarchical models of personality and personality disorder (PD)—such as the Big Three, Big Four and Big Five trait models—have gained support as a unifying dimensional framework for describing PD. However, no measures to date can simultaneously represent each of these potentially interesting levels of the personality hierarchy. To unify these measurement models psychometrically, we sought to develop Big Five trait scales within the Schedule for Adaptive and Nonadaptive Personality–2nd Edition (SNAP-2). Through structural and content analyses, we examined relations between the SNAP-2, Big Five Inventory (BFI), and NEO-Five Factor Inventory (NEO-FFI) ratings in a large data set (N = 8,690), including clinical, military, college, and community participants. Results yielded scales consistent with the Big Four model of personality (i.e., Neuroticism, Conscientiousness, Introversion, and Antagonism) and not the Big Five as there were insufficient items related to Openness. Resulting scale scores demonstrated strong internal consistency and temporal stability. Structural and external validity was supported by strong convergent and discriminant validity patterns between Big Four scale scores and other personality trait scores and expectable patterns of self-peer agreement. Descriptive statistics and community-based norms are provided. The SNAP-2 Big Four Scales enable researchers and clinicians to assess personality at multiple levels of the trait hierarchy and facilitate comparisons among competing “Big Trait” models. PMID:22250598

A unified data representation theory for network visualization, ordering and coarse-graining

PubMed Central

Kovács, István A.; Mizsei, Réka; Csermely, Péter

2015-01-01

Representation of large data sets became a key question of many scientific disciplines in the last decade. Several approaches for network visualization, data ordering and coarse-graining accomplished this goal. However, there was no underlying theoretical framework linking these problems. Here we show an elegant, information theoretic data representation approach as a unified solution of network visualization, data ordering and coarse-graining. The optimal representation is the hardest to distinguish from the original data matrix, measured by the relative entropy. The representation of network nodes as probability distributions provides an efficient visualization method and, in one dimension, an ordering of network nodes and edges. Coarse-grained representations of the input network enable both efficient data compression and hierarchical visualization to achieve high quality representations of larger data sets. Our unified data representation theory will help the analysis of extensive data sets, by revealing the large-scale structure of complex networks in a comprehensible form. PMID:26348923

Asymmetrical Pedaling Patterns in Parkinson's Disease Patients

PubMed Central

Penko, Amanda L.; Hirsch, Joshua R.; Voelcker-Rehage, Claudia; Martin, Philip E.; Blackburn, Gordon; Alberts, Jay L.

2015-01-01

Background Approximately 1.5 million Americans are affected by Parkinson's disease [1] which includes the symptoms of postural instability and gait dysfunction. Currently, clinical evaluations of postural instability and gait dysfunction consist of a subjective rater assessment of gait patterns using items from the Unified Parkinson's Disease Rating Scale, and assessments can be insensitive to the effectiveness of medical interventions. Current research suggests the importance of cycling for Parkinson's disease patients, and while Parkinson's gait has been evaluated in previous studies, little is known about lower extremity control during cycling. The purpose of this study is to examine the lower extremity coordination patterns of Parkinson's patients during cycling. Methods Twenty five participants, ages 44-72, with a clinical diagnosis of idiopathic Parkinson's disease participated in an exercise test on a cycle ergometer that was equipped with pedal force measurements. Crank torque, crank angle and power produced by right and left leg were measured throughout the test to calculate Symmetry Index at three stages of exercise (20 Watt, 60 Watt, maximum performance). Findings Decreases in Symmetry Index were observed for average power output in Parkinson's patients as workload increased. Maximum power Symmetry Index showed a significant difference in symmetry between performance at both the 20 Watt and 60 Watt stage and the maximal resistance stage. Minimum power Symmetry Index did not show significant differences across the stages of the test. While lower extremity asymmetries were present in Parkinson's patients during pedaling, these asymmetries did not correlate to postural instability and gait dysfunction Unified Parkinson's Disease Rating Scale scores. Interpretation This pedaling analysis allows for a more sensitive measure of lower extremity function than the Unified Parkinson's Disease Rating Scale and may help to provide unique insight into current and future lower extremity function. PMID:25467810

Integrating Unified Gravity Wave Physics into the NOAA Next Generation Global Prediction System

NASA Astrophysics Data System (ADS)

Alpert, J. C.; Yudin, V.; Fuller-Rowell, T. J.; Akmaev, R. A.

2017-12-01

The Unified Gravity Wave Physics (UGWP) project for the Next Generation Global Prediction System (NGGPS) is a NOAA collaborative effort between the National Centers for Environmental Prediction (NCEP), Environemntal Modeling Center (EMC) and the University of Colorado, Cooperative Institute for Research in Environmental Sciences (CU-CIRES) to support upgrades and improvements of GW dynamics (resolved scales) and physics (sub-grid scales) in the NOAA Environmental Modeling System (NEMS)†. As envisioned the global climate, weather and space weather models of NEMS will substantially improve their predictions and forecasts with the resolution-sensitive (scale-aware) formulations planned under the UGWP framework for both orographic and non-stationary waves. In particular, the planned improvements for the Global Forecast System (GFS) model of NEMS are: calibration of model physics for higher vertical and horizontal resolution and an extended vertical range of simulations, upgrades to GW schemes, including the turbulent heating and eddy mixing due to wave dissipation and breaking, and representation of the internally-generated QBO. The main priority of the UGWP project is unified parameterization of orographic and non-orographic GW effects including momentum deposition in the middle atmosphere and turbulent heating and eddies due to wave dissipation and breaking. The latter effects are not currently represented in NOAA atmosphere models. The team has tested and evaluated four candidate GW solvers integrating the selected GW schemes into the NGGPS model. Our current work and planned activity is to implement the UGWP schemes in the first available GFS/FV3 (open FV3) configuration including adapted GFDL modification for sub-grid orography in GFS. Initial global model results will be shown for the operational and research GFS configuration for spectral and FV3 dynamical cores. †http://www.emc.ncep.noaa.gov/index.php?branch=NEMS

Thermal non-equilibrium effect of small-scale structures in compressible turbulence

NASA Astrophysics Data System (ADS)

Li, Shi-Yi; Li, Qi-Bing

2018-05-01

The thermal non-equilibrium effect of the small-scale structures in the canonical two-dimensional turbulence is studied. Comparative studies of Unified Gas Kinetic Scheme (UGKS) and GKS-Navier-Stokes (NS) for Taylor-Green flow with initial Ma = 1, Kn = 0.01 and decaying isotropic turbulence with initial Mat = 1, Reλ = 20 show that the discrepancy exists both in small and large scales, even beyond the dissipation range to 10η with accuracy to 8% in the SGS energy transfer of the decaying isotropic turbulence, illustrating the necessity for resolving the kinetic scales even at moderated Reλ = 20.

Finite-size scaling for discontinuous nonequilibrium phase transitions

NASA Astrophysics Data System (ADS)

de Oliveira, Marcelo M.; da Luz, M. G. E.; Fiore, Carlos E.

2018-06-01

A finite-size scaling theory, originally developed only for transitions to absorbing states [Phys. Rev. E 92, 062126 (2015), 10.1103/PhysRevE.92.062126], is extended to distinct sorts of discontinuous nonequilibrium phase transitions. Expressions for quantities such as response functions, reduced cumulants, and equal area probability distributions are derived from phenomenological arguments. Irrespective of system details, all these quantities scale with the volume, establishing the dependence on size. The approach generality is illustrated through the analysis of different models. The present results are a relevant step in trying to unify the scaling behavior description of nonequilibrium transition processes.

Is halogen content the most important factor in the removal of halogenated trace organics by MBR treatment?

PubMed

Hai, Faisal I; Tadkaew, Nichanan; McDonald, James A; Khan, Stuart J; Nghiem, Long D

2011-05-01

This study investigated the relationship between physicochemical properties (namely halogen content and hydrophobicity) of halogenated trace organics and their removal efficiencies by a laboratory scale membrane bioreactor (MBR) under stable operating conditions. The reported results demonstrated a combined effect of halogen content and hydrophobicity on the removal. Compounds with high halogen content (>0.3) were well removed (>85%) when they possessed high hydrophobicity (Log D>3.2), while those with lower Log D values were also well removed if they had low halogen content (<0.1). General indices such as the BIOWIN index (which is based on only biodegradation) or a more specific index such as the halogen content (which captures a chemical aspect) appeared insufficient to predict the removal efficiency of halogenated compounds in MBR. Experimental data confirmed that the ratio of halogen content and Log D, which incorporates two important physico-chemical properties, is comparatively more suitable. Copyright © 2011 Elsevier Ltd. All rights reserved.

Pre-transition effects mediate forces of assembly between transmembrane proteins

DOE PAGES

Katira, Shachi; Mandadapu, Kranthi K.; Vaikuntanathan, Suriyanarayanan; ...

2016-02-24

We present a mechanism for a generic, powerful force of assembly and mobility for transmembrane proteins in lipid bilayers. This force is a pre-transition (or pre-melting) effect for the first-order transition between ordered and disordered phases in the membrane. Using large-scale molecular simulation, we show that a protein with hydrophobic thickness equal to that of the disordered phase embedded in an ordered bilayer stabilizes a microscopic order–disorder interface. The stiffness of that interface is finite. When two such proteins approach each other, they assemble because assembly reduces the net interfacial energy. Analogous to the hydrophobic effect, we refer to thismore » phenomenon as the 'orderphobic effect'. The effect is mediated by proximity to the order–disorder phase transition and the size and hydrophobic mismatch of the protein. The strength and range of forces arising from this effect are significantly larger than those that could arise from membrane elasticity for the membranes considered.« less

Pre-transition effects mediate forces of assembly between transmembrane proteins

PubMed Central

Katira, Shachi; Mandadapu, Kranthi K; Vaikuntanathan, Suriyanarayanan; Smit, Berend; Chandler, David

2016-01-01

We present a mechanism for a generic, powerful force of assembly and mobility for transmembrane proteins in lipid bilayers. This force is a pre-transition (or pre-melting) effect for the first-order transition between ordered and disordered phases in the membrane. Using large-scale molecular simulation, we show that a protein with hydrophobic thickness equal to that of the disordered phase embedded in an ordered bilayer stabilizes a microscopic order–disorder interface. The stiffness of that interface is finite. When two such proteins approach each other, they assemble because assembly reduces the net interfacial energy. Analogous to the hydrophobic effect, we refer to this phenomenon as the 'orderphobic effect'. The effect is mediated by proximity to the order–disorder phase transition and the size and hydrophobic mismatch of the protein. The strength and range of forces arising from this effect are significantly larger than those that could arise from membrane elasticity for the membranes considered. DOI: http://dx.doi.org/10.7554/eLife.13150.001 PMID:26910009

Pre-transition effects mediate forces of assembly between transmembrane proteins

DOE PAGES

Katira, Sachi; Mandadapu, Kranthi K.; Vaikuntanathan, Suriyanarayanan; ...

2016-02-24

We present a mechanism for a generic, powerful force of assembly and mobility for transmembrane proteins in lipid bilayers. This force is a pre-transition (or pre-melting) effect for the first-order transition between ordered and disordered phases in the membrane. Using large-scale molecular simulation, we show that a protein with hydrophobic thickness equal to that of the disordered phase embedded in an ordered bilayer stabilizes a microscopic order-disorder interface. The stiffness of that interface is finite. When two such proteins approach each other, they assemble because assembly reduces the net interfacial energy. Analogous to the hydrophobic effect, we refer to thismore » phenomenon as the ‘orderphobic effect’. The effect is mediated by proximity to the order-disorder phase transition and the size and hydrophobic mismatch of the protein. Furthermore, the strength and range of forces arising from this effect are significantly larger than those that could arise from membrane elasticity for the membranes considered.« less

Pre-transition effects mediate forces of assembly between transmembrane proteins

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

Katira, Shachi; Mandadapu, Kranthi K.; Vaikuntanathan, Suriyanarayanan

We present a mechanism for a generic, powerful force of assembly and mobility for transmembrane proteins in lipid bilayers. This force is a pre-transition (or pre-melting) effect for the first-order transition between ordered and disordered phases in the membrane. Using large-scale molecular simulation, we show that a protein with hydrophobic thickness equal to that of the disordered phase embedded in an ordered bilayer stabilizes a microscopic order–disorder interface. The stiffness of that interface is finite. When two such proteins approach each other, they assemble because assembly reduces the net interfacial energy. Analogous to the hydrophobic effect, we refer to thismore » phenomenon as the 'orderphobic effect'. The effect is mediated by proximity to the order–disorder phase transition and the size and hydrophobic mismatch of the protein. The strength and range of forces arising from this effect are significantly larger than those that could arise from membrane elasticity for the membranes considered.« less

Pre-transition effects mediate forces of assembly between transmembrane proteins

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

Katira, Sachi; Mandadapu, Kranthi K.; Vaikuntanathan, Suriyanarayanan

We present a mechanism for a generic, powerful force of assembly and mobility for transmembrane proteins in lipid bilayers. This force is a pre-transition (or pre-melting) effect for the first-order transition between ordered and disordered phases in the membrane. Using large-scale molecular simulation, we show that a protein with hydrophobic thickness equal to that of the disordered phase embedded in an ordered bilayer stabilizes a microscopic order-disorder interface. The stiffness of that interface is finite. When two such proteins approach each other, they assemble because assembly reduces the net interfacial energy. Analogous to the hydrophobic effect, we refer to thismore » phenomenon as the ‘orderphobic effect’. The effect is mediated by proximity to the order-disorder phase transition and the size and hydrophobic mismatch of the protein. Furthermore, the strength and range of forces arising from this effect are significantly larger than those that could arise from membrane elasticity for the membranes considered.« less

A Field Course Teaching Research Concepts in Environmental Geochemistry.

ERIC Educational Resources Information Center

Brown, Foster; De Lacerda, Luiz Drude

1986-01-01

Describes a graduate field course taught in Brazil that uses a system concept and the geochemical cycle as unifying paradigms to study various environments. Emphasizes the acquisition of techniques of integrated observation, using operational definitions, measurement scales, and a priori hypotheses. (Author/TW)

US LAND-COVER MONITORING AND DETECTION OF CHANGES IN SCALE AND CONTEXT OF FOREST

EPA Science Inventory

Disparate land-cover mapping programs, previously focused solely on mission-oriented goals, have organized themselves as the Multi-Resolution Land Characteristics (MRLC) Consortium with a unified goal of producing land-cover nationwide at routine intervals. Under MRLC, United Sta...

EvoluCode: Evolutionary Barcodes as a Unifying Framework for Multilevel Evolutionary Data.

PubMed

Linard, Benjamin; Nguyen, Ngoc Hoan; Prosdocimi, Francisco; Poch, Olivier; Thompson, Julie D

2012-01-01

Evolutionary systems biology aims to uncover the general trends and principles governing the evolution of biological networks. An essential part of this process is the reconstruction and analysis of the evolutionary histories of these complex, dynamic networks. Unfortunately, the methodologies for representing and exploiting such complex evolutionary histories in large scale studies are currently limited. Here, we propose a new formalism, called EvoluCode (Evolutionary barCode), which allows the integration of different evolutionary parameters (eg, sequence conservation, orthology, synteny …) in a unifying format and facilitates the multilevel analysis and visualization of complex evolutionary histories at the genome scale. The advantages of the approach are demonstrated by constructing barcodes representing the evolution of the complete human proteome. Two large-scale studies are then described: (i) the mapping and visualization of the barcodes on the human chromosomes and (ii) automatic clustering of the barcodes to highlight protein subsets sharing similar evolutionary histories and their functional analysis. The methodologies developed here open the way to the efficient application of other data mining and knowledge extraction techniques in evolutionary systems biology studies. A database containing all EvoluCode data is available at: http://lbgi.igbmc.fr/barcodes.

Scaling of prosocial behavior in cities

NASA Astrophysics Data System (ADS)

Arbesman, Samuel; Christakis, Nicholas A.

2011-06-01

Previous research has examined how various behaviors scale in cities in relation to their population sizes. Behavior related to innovation and productivity has been found to increase per capita as the size of the city increases, a phenomenon known as superlinear scaling. Criminal behavior has also been found to scale superlinearly. Here we examine a variety of prosocial behaviors (e.g., voting and organ donation), which also would be presumed to be categorized into a single class of scaling with population. We find that, unlike productivity and innovation, prosocial behaviors do not scale in a unified manner. We argue how this might be due to the nature of interactions that are distinct for different prosocial behaviors.

Mesoporous fluorocarbon-modified silica aerogel membranes enabling long-term continuous CO2 capture with large absorption flux enhancements.

PubMed

Lin, Yi-Feng; Chen, Chien-Hua; Tung, Kuo-Lun; Wei, Te-Yu; Lu, Shih-Yuan; Chang, Kai-Shiun

2013-03-01

The use of a membrane contactor combined with a hydrophobic porous membrane and an amine absorbent has attracted considerable attention for the capture of CO2 because of its extensive use, low operational costs, and low energy consumption. The hydrophobic porous membrane interface prevents the passage of the amine absorbent but allows the penetration of CO2 molecules that are captured by the amine absorbent. Herein, highly porous SiO2 aerogels modified with hydrophobic fluorocarbon functional groups (CF3 ) were successfully coated onto a macroporous Al2 O3 membrane; their performance in a membrane contactor for CO2 absorption is discussed. The SiO2 aerogel membrane modified with CF3 functional groups exhibits the highest CO2 absorption flux and can be continuously operated for CO2 absorption for extended periods of time. This study suggests that a SiO2 aerogel membrane modified with CF3 functional groups could potentially be used in a membrane contactor for CO2 absorption. Also, the resulting hydrophobic SiO2 aerogel membrane contactor is a promising technology for large-scale CO2 absorption during the post-combustion process in power plants. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

Varanasi, S. R., E-mail: s.raovaranasi@uq.edu.au, E-mail: guskova@ipfdd.de; John, A.; Guskova, O. A., E-mail: s.raovaranasi@uq.edu.au, E-mail: guskova@ipfdd.de

Fullerene C{sub 60} sub-colloidal particle with diameter ∼1 nm represents a boundary case between small and large hydrophobic solutes on the length scale of hydrophobic hydration. In the present paper, a molecular dynamics simulation is performed to investigate this complex phenomenon for bare C{sub 60} fullerene and its amphiphilic/charged derivatives, so called shape amphiphiles. Since most of the unique properties of water originate from the pattern of hydrogen bond network and its dynamics, spatial, and orientational aspects of water in solvation shells around the solute surface having hydrophilic and hydrophobic regions are analyzed. Dynamical properties such as translational-rotational mobility, reorientationalmore » correlation and occupation time correlation functions of water molecules, and diffusion coefficients are also calculated. Slower dynamics of solvent molecules—water retardation—in the vicinity of the solutes is observed. Both the topological properties of hydrogen bond pattern and the “dangling” –OH groups that represent surface defects in water network are monitored. The fraction of such defect structures is increased near the hydrophobic cap of fullerenes. Some “dry” regions of C{sub 60} are observed which can be considered as signatures of surface dewetting. In an effort to provide molecular level insight into the thermodynamics of hydration, the free energy of solvation is determined for a family of fullerene particles using thermodynamic integration technique.« less

MS-2 and poliovirus transport in porous media: Hydrophobic effects and chemical perturbations

NASA Astrophysics Data System (ADS)

Bales, Roger C.; Li, Shimin; Maguire, Kimberly M.; Yahya, Moyasar T.; Gerba, Charles P.

1993-04-01

In a series of pH 7 continuous-flow column experiments, removal of the bacteriophage MS-2 by attachment to silica beads had a strong, systematic dependence on the amount of hydrophobic surface present on the beads. With no hydrophobic surface, removal of phage at pH 5 was much greater than at pH 7. Release of attached phage at both pH values did occur, but was slow; breakthrough curves exhibited tailing. Poliovirus attached to silica beads at pH 5.5 much more than at pH 7.0, and attachment was also slowly reversible. Time scales for phage and poliovinis attachment were of the order of hours. The sticking efficiency factor (α), reflecting microscaie physicochemical influences on virus attachment, was in the range of 0.0007-0.02. Phage release was small but measurable under steady state conditions. Release was enhanced by lowering ionic strength and by introducing beef extract, a high-ionic-strength protein solution. Results show that viruses experience reversible attachment/detachment (sometimes termed sorption), that large chemical perturbations are needed to induce rapid virus detachment, and that viruses should be quite mobile in sandy porous media. Even small amounts of hydrophobic organic material in the porous media (≥0.001%) can retard virus transport.

Brownian dynamics simulation of amphiphilic block copolymers with different tail lengths, comparison with theory and comicelles.

PubMed

Hafezi, Mohammad-Javad; Sharif, Farhad

2015-11-01

Study on the effect of amphiphilic copolymers structure on their self assembly is an interesting subject, with important applications in the area of drug delivery and biological system treatments. Brownian dynamics simulations were performed to study self-assembly of the linear amphiphilic block copolymers with the same hydrophilic head, but hydrophobic tails of different lengths. Critical micelle concentration (CMC), gyration radius distribution, micelle size distribution, density profiles of micelles, shape anisotropy, and dynamics of micellization were investigated as a function of tail length. Simulation results were compared with predictions from theory and simulation for mixed systems of block copolymers with long and short hydrophobic tail, reported in our previous work. Interestingly, the equilibrium structural and dynamic parameters of pure and mixed block copolymers were similarly dependant on the intrinsic/apparent hydrophobic block length. Log (CMC) was, however; proportional to the tail length and had a different behavior compared to the mixed system. The power law scaling relation of equilibrium structural parameters for amphiphilic block copolymers predicts the same dependence for similar hydrophobic tail lengths, but the power law prediction of CMC is different, which is due to its simplifying assumptions as discussed here. Copyright © 2015 Elsevier Inc. All rights reserved.

Extractive biotransformation for production of metabolites of poorly soluble compounds: synthesis of 32-hydroxy-rifalazil.

PubMed

Mozhaev, Vadim V; Mozhaeva, Lyudmila V; Michels, Peter C; Khmelnitsky, Yuri L

2008-10-01

A novel reaction system was developed for the production of metabolites of poorly water-soluble parent compounds using mammalian liver microsomes. The system includes the selection and use of an appropriate hydrophobic polymeric resin as a reservoir for the hydrophobic parent compounds and its metabolites. The utility of the extractive biotransformation approach was shown for the production of a low-yielding, synthetically challenging 32-hydroxylated metabolite of the antibiotic rifalazil using mouse liver microsomes. To address the low solubility and reactivity of rifalazil in the predominantly aqueous microsomal catalytic system, a variety of strategies were tested for the enhanced delivery of hydrophobic substrates, including the addition of mild detergents, polyvinylpyrrolidone, glycerol, bovine serum albumin, and hydrophobic polymeric resins. The latter strategy was identified as the most suitable for the production of 32-hydroxy-rifalazil, resulting in up to 13-fold enhancement of the volumetric productivity compared with the standard aqueous system operating at the solubility limit of rifalazil. The production process was optimized for a wide range of reaction parameters; the most important for improving volumetric productivity included the type and amount of the polymeric resin, cofactor recycling system, concentrations of the biocatalyst and rifalazil, reaction temperature, and agitation rate. The optimized extractive biotransformation system was used to synthesize 32-hydroxy-rifalazil on a multimilligram scale.

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

Mouterde, Timothée; Lehoucq, Gaëlle; Xavier, Stéphane

Nanometre-scale features with special shapes impart a broad spectrum of unique properties to the surface of insects. These properties are essential for the animal’s survival, and include the low light reflectance of moth eyes, the oil repellency of springtail carapaces and the ultra-adhesive nature of palmtree bugs. Antireflective mosquito eyes and cicada wings are also known to exhibit some antifogging and self-cleaning properties. In all cases, the combination of small feature size and optimal shape provides exceptional surface properties. In this work, we investigate the underlying antifogging mechanism in model materials designed to mimic natural systems, and explain the importancemore » of the texture’s feature size and shape. While exposure to fog strongly compromises the water-repellency of hydrophobic structures, this failure can be minimized by scaling the texture down to nanosize. Furthermore, this undesired effect even becomes non-measurable if the hydrophobic surface consists of nanocones, which generate antifogging efficiency close to unity and water departure of droplets smaller than 2 μm.« less

Forces and thin water film drainage in deformable asymmetric nanoscale contacts.

PubMed

Schönherr, Holger

2015-01-27

Gas-liquid interfaces are omnipresent in daily life, and processes involving these interfaces are the basis for a broad range of applications that span from established industrial processes to modern microengineering, technology, and medical applications for diagnosis and treatment. Despite the rapid progress in understanding intermolecular forces at such interfaces from a theoretical point of view and, in particular, from an experimental point of view down to sub-nanometer length scales, the quantitative description of all relevant forces, particularly the hydrophobic interaction and the dynamic behavior of nanometer-scale confined water films, was until now unsatisfactory. This situation is particularly the case for the elusive description and understanding of the origins of the so-called hydrophobic interaction. For soft, deformable interfaces, such as those found in asymmetric contacts between gas bubbles and a solid, a complete picture has begun to emerge that has direct consequences for interfacial water at (bio)interfaces, functionalized gas microbubbles, surface nanobubbles, and beyond.

Antifogging abilities of model nanotextures

DOE PAGES

Mouterde, Timothée; Lehoucq, Gaëlle; Xavier, Stéphane; ...

2017-02-27

Nanometre-scale features with special shapes impart a broad spectrum of unique properties to the surface of insects. These properties are essential for the animal’s survival, and include the low light reflectance of moth eyes, the oil repellency of springtail carapaces and the ultra-adhesive nature of palmtree bugs. Antireflective mosquito eyes and cicada wings are also known to exhibit some antifogging and self-cleaning properties. In all cases, the combination of small feature size and optimal shape provides exceptional surface properties. In this work, we investigate the underlying antifogging mechanism in model materials designed to mimic natural systems, and explain the importancemore » of the texture’s feature size and shape. While exposure to fog strongly compromises the water-repellency of hydrophobic structures, this failure can be minimized by scaling the texture down to nanosize. Furthermore, this undesired effect even becomes non-measurable if the hydrophobic surface consists of nanocones, which generate antifogging efficiency close to unity and water departure of droplets smaller than 2 μm.« less

Antifogging abilities of model nanotextures

NASA Astrophysics Data System (ADS)

Mouterde, Timothée; Lehoucq, Gaëlle; Xavier, Stéphane; Checco, Antonio; Black, Charles T.; Rahman, Atikur; Midavaine, Thierry; Clanet, Christophe; Quéré, David

2017-06-01

Nanometre-scale features with special shapes impart a broad spectrum of unique properties to the surface of insects. These properties are essential for the animal’s survival, and include the low light reflectance of moth eyes, the oil repellency of springtail carapaces and the ultra-adhesive nature of palmtree bugs. Antireflective mosquito eyes and cicada wings are also known to exhibit some antifogging and self-cleaning properties. In all cases, the combination of small feature size and optimal shape provides exceptional surface properties. In this work, we investigate the underlying antifogging mechanism in model materials designed to mimic natural systems, and explain the importance of the texture’s feature size and shape. While exposure to fog strongly compromises the water-repellency of hydrophobic structures, this failure can be minimized by scaling the texture down to nanosize. This undesired effect even becomes non-measurable if the hydrophobic surface consists of nanocones, which generate antifogging efficiency close to unity and water departure of droplets smaller than 2 μm.

Sample displacement chromatography as a method for purification of proteins and peptides from complex mixtures

PubMed Central

Gajdosik, Martina Srajer; Clifton, James; Josic, Djuro

2012-01-01

Sample displacement chromatography (SDC) in reversed-phase and ion-exchange modes was introduced approximately twenty years ago. This method takes advantage of relative binding affinities of components in a sample mixture. During loading, there is a competition among different sample components for the sorption on the surface of the stationary phase. SDC was first used for the preparative purification of proteins. Later, it was demonstrated that this kind of chromatography can also be performed in ion-exchange, affinity and hydrophobic-interaction mode. It has also been shown that SDC can be performed on monoliths and membrane-based supports in both analytical and preparative scale. Recently, SDC in ion-exchange and hydrophobic interaction mode was also employed successfully for the removal of trace proteins from monoclonal antibody preparations and for the enrichment of low abundance proteins from human plasma. In this review, the principals of SDC are introduced, and the potential for separation of proteins and peptides in micro-analytical, analytical and preparative scale is discussed. PMID:22520159

Oscillation-based methods for actuation and manipulation of nano-objects

NASA Astrophysics Data System (ADS)

Popov, V. L.

2017-09-01

We discuss how oscillations can be used for fixation or manipulation of nano-objects or producing nano-drives. The underlying principles are scale-invariant and principally can be scaled down up to the molecular scale. The main underlying principle of fixation and actuation occurs to be symmetry breaking of an oscillating system. From this unifying standpoint, a series of actuation principles are discussed as dragging, ratchets, micro walking, friction-inertia actuators, oscillation tweezers, flagella motors for propulsion in liquids as well as some recently proposed actuation principles.

Hilltop supernatural inflation and SUSY unified models

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

Kohri, Kazunori; Lim, C.S.; Lin, Chia-Min

2014-01-01

In this paper, we consider high scale (100TeV) supersymmetry (SUSY) breaking and realize the idea of hilltop supernatural inflation in concrete particle physics models based on flipped-SU(5)and Pati-Salam models in the framework of supersymmetric grand unified theories (SUSY GUTs). The inflaton can be a flat direction including right-handed sneutrino and the waterfall field is a GUT Higgs. The spectral index is n{sub s} = 0.96 which fits very well with recent data by PLANCK satellite. There is no both thermal and non-thermal gravitino problems. Non-thermal leptogenesis can be resulted from the decay of right-handed sneutrino which plays (part of) themore » role of inflaton.« less

Emulsified Zero-Valent Nano-Scale Iron Treatment of Chlorinated Solvent DNAPL Source Areas

DTIC Science & Technology

2010-04-01

The EZVI is composed of food-grade surfactant, biodegradable oil , water, and ZVI particles (either nano- or micro-scale iron), which form...emulsion particles (Figure 2-1). Each emulsion particle or droplet contains ZVI particles in water surrounded by an oil -liquid membrane. Since the...exterior oil membrane of the emulsion droplet has hydrophobic properties similar to that of DNAPL, the droplets are miscible with DNAPL. It is believed

Bubble colloidal AFM probes formed from ultrasonically generated bubbles.

PubMed

Vakarelski, Ivan U; Lee, Judy; Dagastine, Raymond R; Chan, Derek Y C; Stevens, Geoffrey W; Grieser, Franz

2008-02-05

Here we introduce a simple and effective experimental approach to measuring the interaction forces between two small bubbles (approximately 80-140 microm) in aqueous solution during controlled collisions on the scale of micrometers to nanometers. The colloidal probe technique using atomic force microscopy (AFM) was extended to measure interaction forces between a cantilever-attached bubble and surface-attached bubbles of various sizes. By using an ultrasonic source, we generated numerous small bubbles on a mildly hydrophobic surface of a glass slide. A single bubble picked up with a strongly hydrophobized V-shaped cantilever was used as the colloidal probe. Sample force measurements were used to evaluate the pure water bubble cleanliness and the general consistency of the measurements.

An unfolded protein-induced conformational switch activates mammalian IRE1

PubMed Central

Acosta-Alvear, Diego; Nguyen, Hieu T; Lee, Crystal P; Chu, Feixia

2017-01-01

The unfolded protein response (UPR) adjusts the cell’s protein folding capacity in the endoplasmic reticulum (ER) according to need. IRE1 is the most conserved UPR sensor in eukaryotic cells. It has remained controversial, however, whether mammalian and yeast IRE1 use a common mechanism for ER stress sensing. Here, we show that similar to yeast, human IRE1α’s ER-lumenal domain (hIRE1α LD) binds peptides with a characteristic amino acid bias. Peptides and unfolded proteins bind to hIRE1α LD’s MHC-like groove and induce allosteric changes that lead to its oligomerization. Mutation of a hydrophobic patch at the oligomerization interface decoupled peptide binding to hIRE1α LD from its oligomerization, yet retained peptide-induced allosteric coupling within the domain. Importantly, impairing oligomerization of hIRE1α LD abolished IRE1’s activity in living cells. Our results provide evidence for a unifying mechanism of IRE1 activation that relies on unfolded protein binding-induced oligomerization. PMID:28971800

Density fluctuations from strings and galaxy formation

NASA Technical Reports Server (NTRS)

Vilenkin, A.; Shafi, Q.

1983-01-01

The spectra of density fluctuations caused by strings in a universe dominated either by baryons, neutrinos, or axions are presented. Realistic scenarios for galaxy formation seem possible in all three cases. Examples of grand unified theories which lead to strings with the desired mass scales are given.

Instrument Construction and Initial Validation: Professional Identity Scale in Counseling (PISC)

ERIC Educational Resources Information Center

Woo, Hong Ryun

2013-01-01

The advantages of having a strong professional identity include ethical performances, promoted wellness, and increased awareness of roles and functions among individual counselors (Brott & Myers, 1999; Grimmit & Paisley, 2008; Ponton & Duba, 2009). Scholars in the counseling field have underscored the importance of unified professional…

Reoperation for suboptimal outcomes after deep brain stimulation surgery.

PubMed

Ellis, Tina-Marie; Foote, Kelly D; Fernandez, Hubert H; Sudhyadhom, Atchar; Rodriguez, Ramon L; Zeilman, Pamela; Jacobson, Charles E; Okun, Michael S

2008-10-01

To examine a case series of reoperations for deep brain stimulation (DBS) leads in which clinical scenarios revealed suboptimal outcome from a previous operation. Suboptimally placed DBS leads are one potential reason for unsatisfactory results after surgery for Parkinson's disease (PD), essential tremor (ET), or dystonia. In a previous study of patients who experienced suboptimal results, 19 of 41 patients had misplaced leads. Similarly, another report commented that lead placement beyond a 2- to 3-mm window resulted in inadequate clinical benefit, and, in 1 patient, revision improved outcome. The goal of the current study was to perform an unblinded retrospective chart review of DBS patients with unsatisfactory outcomes who presented for reoperation. Patients who had DBS lead replacements after reoperation were assessed with the use of a retrospective review of an institutional review board-approved movement disorders database. Cases of reoperation for suboptimal clinical benefit were included, and cases of replacement of DBS leads caused by infection or hardware malfunction were excluded. Data points studied included age, disease duration, diagnosis, motor outcomes (the Unified Parkinson Disease Rating Scale III in PD, the Tremor Rating Scale in ET, and the Unified Dystonia Rating Scale in dystonia), quality of life (Parkinson's Disease Questionnaire-39 in PD), and the Clinician Global Impression scale. The data from before and after reoperation were examined to determine the estimated impact of repeat surgery. There were 11 patients with PD, 7 with ET, and 4 with dystonia. The average age of the PD group was 52 years, the disease duration was 10 years, and the average vector distance of the location of the active DBS contact was adjusted 5.5 mm. Six patients (54%) with PD had preoperative off medication on DBS Unified Parkinson Disease Rating Scale scores that could be compared with postoperative off medication on DBS scores. The average improvement across this group of patients was 24.4%. The Parkinson's Disease Questionnaire-39 improved in the areas of mobility (28.18), activities of daily living (14.77), emotion (14.72), stigma (17.61), and discomfort (17.42). The average age of the ET group was 66 years, the disease duration was 29 years, and the average adjusted distance was 6.1 mm. Five ET patients (83.3%) in the cohort had a prereplacement on DBS Tremor Rating Scale and a postreplacement on DBS Tremor Rating Scale with the average improvement of 60.4%. The average age of the dystonia group was 39 years, the average disease duration was 7 years, and the average adjusted lead distance was 6.7 mm. Three patients (75%) with dystonia had prereplacement on DBS Unified Dystonia Rating Scale and postreplacement on DBS Unified Dystonia Rating Scale scores. Across these 3 dystonia patients, the improvement was 12.8%. Clinician Global Impression scale scores (1, very much improved; 2, much improved; 3, minimally improved; 4, no change; 5, minimally worse; 6, much worse; 7, very much worse) after replacement revealed the following results in patients with PD: 1, 7 patients; 2, 3 patients; 3, 1 patient); with ET (1, 4 patients; 2, 3 patients); and with dystonia (1, 1 patient; 2, 2 patients; 3, 1 patient). The latency from original lead placement to reoperation (repositioning/revision) overall was 28.9 months (range, 2-104 mo); however, in leads referred from outside institutions (n = 11 patients), this latency was 48 months (range, 12-104 mo) compared with leads implanted by surgeons from the University of Florida (n = 11 patients), which was 9.7 months (range, 2-19 mo). The most common clinical history was failure to achieve a perceived outcome; however, history of an asymmetric benefit was present in 4 (18.2%) of 22 patients, and lead migration was present in 3 (13.6%) of 22 patients. There are many potential causes of suboptimal benefit after DBS. Timely identification of suboptimal lead placements followed by reoperation and repositioning/replacement in a subset of patients may improve outcomes.

Investigating Nanoscopic Structures on a Butterfly Wing to Explore Solvation and Coloration

ERIC Educational Resources Information Center

Bober, Brittany A.; Ogata, Jennifer K.; Martinez, Veronica E.; Hallinan, Janae J.; Leach, Taylor A.; Negru, Bogdan

2018-01-01

Surface structures on the nanometer size scale can impart new and exciting properties to bulk materials. Nanoscopic structures on hydrophobic materials can result in superhydrophobicity and structural coloration. We present an interdisciplinary experiment that introduces undergraduate students to nanotechnology by manipulating the…

STABILITY OF MFI ZEOLITE-FILLED PDMS MEMBRANES DURING PERVAPORATIVE ETHANOL RECOVERY FROM AQUEOUS MIXTURES CONTAINING ACETIC ACID

EPA Science Inventory

Pervaporation is potentially a cost-effective means of recovering biofuels, such as ethanol, from biomass fermentation broths for small- to medium-scale applications (~2 - 20 million liters per year). Hydrophobic zeolite-filled polydimethylsiloxane (PDMS) membranes have been sho...

Modeling the changes in the concentration of aromatic hydrocarbons from an oil-coated gravel column

NASA Astrophysics Data System (ADS)

Jung, Jee-Hyun; Kang, Hyun-Joong; Kim, Moonkoo; Yim, Un Hyuk; An, Joon Geon; Shim, Won Joon; Kwon, Jung-Hwan

2015-12-01

The performance of a lab-scale flow-through exposure system designed for the evaluation of ecotoxicity due to oil spills was evaluated. The system simulates a spill event using an oil-coated gravel column through which filtered seawater is passed and flows into an aquarium containing fish embryos of olive flounder ( Paralichthys olivaceus) and spotted sea bass ( Lateolabrax maculates). The dissolved concentrations of individual polycyclic aromatic hydrocarbons (PAHs) in the column effluent were monitored and compared with theoretical solubilities predicted by Raoult's law. The effluent concentrations after 24 and 48 h were close to the theoretical predictions for the higher molecular weight PAHs, whereas the measured values for the lower molecular weight PAHs were lower than predicted. The ratios of the concentration of PAHs in flounder embryos to that in seawater were close to the lipid-water partition coefficients for the less hydrophobic PAHs, showing that equilibrium was attained between embryos and water. On the other hand, 48 h were insufficient to attain phase equilibrium for the more hydrophobic PAHs, indicating that the concentration in fish embryos may be lower than expected by equilibrium assumption. The results indicate that the equilibrium approach may be suitable for less hydrophobic PAHs, whereas it might overestimate the effects of more hydrophobic PAHs after oil spills because phase equilibrium in an oil-seawater-biota system is unlikely to be achieved. The ecotoxicological endpoints that were affected within a few days are likely to be influenced mainly by moderately hydrophobic components such as 3-ring PAHs.

`Shut The Front Door!':. Obviating the Challenge of Large-Scale Extra Dimensions and Psychophysical Bridging

NASA Astrophysics Data System (ADS)

Amoroso, Richard L.

2013-09-01

Physics has been slowly and reluctantly beginning to address the role and fundamental basis of the `observer' which has until now also been considered metaphysical and beyond the mandate of empirical rigor. It is suggested that the fundamental premise of the currently dominant view of `Cognitive Theory' - "Mind Equals Brain" is erroneous; and the associated belief that the `Planck scale, `the so-called basement level of reality', as an appropriate arena from which to model psycho-physical bridging is also in error. In this paper we delineate a simple, inexpensive experimental design to `crack the so-called cosmic egg' thereby opening the door to largescale extra dimensions (LSXD) tantamount to the regime of the unified field and thus awareness. The methodology surmounts the quantum uncertainty principle in a manner violating Quantum Electrodynamics, (QED), a cornerstone of modern theoretical physics, by spectrographic analysis of newly theorized Tight-Bound State (TBS) Bohr orbits in `continuous-state' transition frequencies of atomic hydrogen. If one wonders why QED violation in the spectra of atomic hydrogen relates to solving the mind-body (observer) problem; consider this a 1st wrench in a forthcoming tool box of Unified Field Mechanics, UF that will soon enough in retrospect cause the current tools of Classical and Quantum Mechanics to appear as stone axes. Max Planck is credited as the founder of quantum mechanics with his 1900 quantum hypothesis that energy is radiated and absorbed discretely by the formulation, E = hv. Empirically implementing this next paradigm shift utilizing parameters of the long sought associated `new physics' of the 3rd regime (classicalquantum- unified) allows access to LSXD of space; thus pragmatically opening the domain of mental action for the 1st time in history. This rendering constitutes a massive paradigm shift to Unified Field Theory creating a challenge for both the writer and the reader!

Freezing of gait is associated with cognitive impairment in patients with Parkinson disease.

PubMed

Yao, Zhiwen; Shao, Yuan; Han, Xiang

2017-08-24

To explore whether the cognitive impairment is correlated with freezing of gait (FOG) in patients with Parkinson disease (PD). A total of 186 patients with Parkinson disease (104 patients with FOG and 82 patients with no clinical history of freezing behavior) and 125 healthy individuals were selected for this study. Neuropsychological assessments, including the scales for outcomes in Parkinson disease cognition, unified Parkinson's disease rating scale, and Hamilton depression/anxiety rating scale etc., were applied to evaluate the patients'cognitive functioning. We found that the scores of Unified Parkinson's Disease Rating Scale (UPDRS) were significantly higher among PD patients with FOG, compared with non-FOG group. We also showed that Mini-Mental State Examination score (MMSE) was lower among subjects with FOG than in patients without FOG. Patients with FOG displayed lower Scales for OUTCOMES: in Parkinson's Disease Cognition (SCOPA-COG) score than non-FOG patients. In addition, significant higher Hamilton Anxiety Rating Scale (HAMD) scores were found in patients with FOG than patients without FOG. Moreover, disease duration, stage of the disease, the severity of motor symptom, increased depressive and anxiety complaints measured by FOG questionnaire were significantly associated with severity of FOG. Meanwhile, we also found that the score of Freezing of Gait Questionnaire (FOGQ) score was negatively correlated with MMSE. Our results demonstrated that FOG is related to impaired cognitive functions in PD patients with FOG. The understanding of impaired cognitive functions in PD patients with FOG can provide evidences for possible therapeutic interventions. Copyright © 2017 Elsevier B.V. All rights reserved.

Diversity from genes to ecosystems: A unifying framework to study variation across biological metrics and scales

USDA-ARS?s Scientific Manuscript database

Biological diversity is a key concept in the life sciences and plays a fundamental role in many ecological and evolutionary processes. Although biodiversity is inherently a hierarchical concept covering different levels of organization (genes, population, species, ecological communities and ecosyst...

Bayesian Estimation of Multi-Unidimensional Graded Response IRT Models

ERIC Educational Resources Information Center

Kuo, Tzu-Chun

2015-01-01

Item response theory (IRT) has gained an increasing popularity in large-scale educational and psychological testing situations because of its theoretical advantages over classical test theory. Unidimensional graded response models (GRMs) are useful when polytomous response items are designed to measure a unified latent trait. They are limited in…

Fear of Femininity Scale (FOFS): Men's Gender Role Conflict.

ERIC Educational Resources Information Center

O'Neil, James M.; And Others

One unified aspect of men's gender role conflict is the fear of femininity, which can produce six conflicts: restrictive emotionality; homophobia; socialized control, power, and competition; restrictive affectionate behavior; obsession with achievement and success; and health care problems. To measure these constructs 85 items were generated from…

Cannabis (medical marijuana) treatment for motor and non-motor symptoms of Parkinson disease: an open-label observational study.

PubMed

Lotan, Itay; Treves, Therese A; Roditi, Yaniv; Djaldetti, Ruth

2014-01-01

The use of cannabis as a therapeutic agent for various medical conditions has been well documented. However, clinical trials in patients with Parkinson disease (PD) have yielded conflicting results. The aim of the present open-label observational study was to assess the clinical effect of cannabis on motor and non-motor symptoms of PD. Twenty-two patients with PD attending the motor disorder clinic of a tertiary medical center in 2011 to 2012 were evaluated at baseline and 30 minutes after smoking cannabis using the following battery: Unified Parkinson Disease Rating Scale, visual analog scale, present pain intensity scale, Short-Form McGill Pain Questionnaire, as well as Medical Cannabis Survey National Drug and Alcohol Research Center Questionnaire. Mean (SD) total score on the motor Unified Parkinson Disease Rating Scale score improved significantly from 33.1 (13.8) at baseline to 23.2 (10.5) after cannabis consumption (t = 5.9; P < 0.001). Analysis of specific motor symptoms revealed significant improvement after treatment in tremor (P < 0.001), rigidity (P = 0.004), and bradykinesia (P < 0.001). There was also significant improvement of sleep and pain scores. No significant adverse effects of the drug were observed. The study suggests that cannabis might have a place in the therapeutic armamentarium of PD. Larger, controlled studies are needed to verify the results.

Probing the intrinsically oil-wet surfaces of pores in North Sea chalk at subpore resolution.

PubMed

Hassenkam, T; Skovbjerg, L L; Stipp, S L S

2009-04-14

Pore surface properties control oil recovery. This is especially true for chalk reservoirs, where pores are particularly small. Wettability, the tendency for a surface to cover itself with fluid, is traditionally defined by the angle a droplet makes with a surface, but this macroscopic definition is meaningless when the particles are smaller than even the smallest droplet. Understanding surface wetting, at the pore scale, will provide clues for more effective oil recovery. We used a special mode of atomic force microscopy and a hydrophobic tip to collect matrices of 10,000 force curves over 5- x 5-mum(2) areas on internal pore surfaces and constructed maps of topography, adhesion, and elasticity. We investigated chalk samples from a water-bearing formation in the Danish North Sea oil fields that had never seen oil. Wettability and elasticity were inhomogeneous over scales of 10s of nanometers, smaller than individual chalk particles. Some areas were soft and hydrophobic, whereas others showed no correlation between hardness and adhesion. We conclude that the macroscopic parameter, "wetting," averages the nanoscopic behavior along fluid pathways, and "mixed-wet" samples have patches with vastly different properties. Development of reservoir hydrophobicity has been attributed to infiltrating oil, but these new results prove that wettability and elasticity are inherent properties of chalk. Their variability, even on single particles, must result from material originally present during sedimentation or material sorbed from the pore fluid some time later.

Probing the intrinsically oil-wet surfaces of pores in North Sea chalk at subpore resolution

PubMed Central

Hassenkam, T.; Skovbjerg, L. L.; Stipp, S. L. S.

2009-01-01

Pore surface properties control oil recovery. This is especially true for chalk reservoirs, where pores are particularly small. Wettability, the tendency for a surface to cover itself with fluid, is traditionally defined by the angle a droplet makes with a surface, but this macroscopic definition is meaningless when the particles are smaller than even the smallest droplet. Understanding surface wetting, at the pore scale, will provide clues for more effective oil recovery. We used a special mode of atomic force microscopy and a hydrophobic tip to collect matrices of 10,000 force curves over 5- × 5-μm2 areas on internal pore surfaces and constructed maps of topography, adhesion, and elasticity. We investigated chalk samples from a water-bearing formation in the Danish North Sea oil fields that had never seen oil. Wettability and elasticity were inhomogeneous over scales of 10s of nanometers, smaller than individual chalk particles. Some areas were soft and hydrophobic, whereas others showed no correlation between hardness and adhesion. We conclude that the macroscopic parameter, “wetting,” averages the nanoscopic behavior along fluid pathways, and “mixed-wet” samples have patches with vastly different properties. Development of reservoir hydrophobicity has been attributed to infiltrating oil, but these new results prove that wettability and elasticity are inherent properties of chalk. Their variability, even on single particles, must result from material originally present during sedimentation or material sorbed from the pore fluid some time later. PMID:19321418

Nonholonomic Hamiltonian Method for Meso-macroscale Simulations of Reacting Shocks

NASA Astrophysics Data System (ADS)

Fahrenthold, Eric; Lee, Sangyup

2015-06-01

The seamless integration of macroscale, mesoscale, and molecular scale models of reacting shock physics has been hindered by dramatic differences in the model formulation techniques normally used at different scales. In recent research the authors have developed the first unified discrete Hamiltonian approach to multiscale simulation of reacting shock physics. Unlike previous work, the formulation employs reacting themomechanical Hamiltonian formulations at all scales, including the continuum. Unlike previous work, the formulation employs a nonholonomic modeling approach to systematically couple the models developed at all scales. Example applications of the method show meso-macroscale shock to detonation simulations in nitromethane and RDX. Research supported by the Defense Threat Reduction Agency.

Fouling characteristics of reverse osmosis membranes at different positions of a full-scale plant for municipal wastewater reclamation.

PubMed

Tang, Fang; Hu, Hong-Ying; Sun, Li-Juan; Sun, Ying-Xue; Shi, Na; Crittenden, John C

2016-03-01

Membrane fouling is an important shortcoming limiting the efficiency and wide application of reverse osmosis (RO) technology. In this paper, RO membranes in a full-scale municipal wastewater reclamation plant were autopsied. From the lead to tail position RO membranes in RO system, both of organic and inorganic matters on membranes reduced gradually. The higher ion products in RO concentrate didn't result in more serious inorganic scaling on the last position RO membranes, which was contrast with some other researches. Fe, Ca and Mg were major inorganic elements. Fe had a relatively low concentration in RO influent but the highest content on membranes. However, there was no specific pretreatment in terms of Fe removal. Ca and Mg scaling was controlled by the antiscalants injected. Organic fouling (75.0-84.5% of dry weights) was major problem on RO membranes due to the large amount of dissolved organic matters in secondary effluent as raw water. Hydrophilic acid (HIA, 48.0% of total DOC), hydrophobic acid (HOA, 23.6%) and hydrophobic neutral (HON, 19.0%) fraction was largest among the six fractions in RO influent, while HON (38.2-51.1%) and HOA (22.1-26.1%) tended to accumulate on membranes in higher quantities. Monitoring HON and HOA might help to forecast organic fouling. Copyright © 2015 Elsevier Ltd. All rights reserved.

Superhydrophobic ceramic coating: Fabrication by solution precursor plasma spray and investigation of wetting behavior.

PubMed

Xu, Pengyun; Coyle, Thomas W; Pershin, Larry; Mostaghimi, Javad

2018-08-01

Superhydrophobic surfaces are often created by fabricating suitable surface structures from low-surface-energy organic materials using processes that are not suitable for large-scale fabrication. Rare earth oxides (REO) exhibit hydrophobic behavior that is unusual among oxides. Solution precursor plasma spray (SPPS) deposition is a rapid, one-step process that can produce ceramic coatings with fine scale columnar structures. Manipulation of the structure of REO coatings through variation in deposition conditions may allow the wetting behavior to be controlled. Yb 2 O 3 coatings were fabricated via SPPS. Coating structure was investigated by scanning electron microscopy, digital optical microscopy, and x-ray diffraction. The static water contact angle and roll-off angle were measured, and the dynamic impact of water droplets on the coating surface recorded. Superhydrophobic behavior was observed; the best coating exhibited a water contact angle of ∼163°, a roll-off angle of ∼6°, and complete droplet rebound behavior. All coatings were crystalline Yb 2 O 3 , with a nano-scale roughness superimposed on a micron-scale columnar structure. The wetting behaviors of coatings deposited at different standoff distances were correlated with the coating microstructures and surface topographies. The self-cleaning, water flushing and water jetting tests were conducted and further demonstrated the excellent and durable hydrophobicity of the coatings. Copyright © 2018 Elsevier Inc. All rights reserved.

Scaling of wet granular flows in a rotating drum

NASA Astrophysics Data System (ADS)

Jarray, Ahmed; Magnanimo, Vanessa; Ramaioli, Marco; Luding, Stefan

2017-06-01

In this work, we investigate the effect of capillary forces and particle size on wet granular flows and we propose a scaling methodology that ensures the conservation of the bed flow. We validate the scaling law experimentally by using different size glass beads with tunable capillary forces. The latter is obtained using mixtures of ethanol-water as interstitial liquid and by increasing the hydrophobicity of glass beads with an ad-hoc silanization procedure. The scaling methodology in the flow regimes considered (slipping, slumping and rolling) yields similar bed flow for different particle sizes including the angle of repose that normally increases when decreasing the particle size.

Ecological succession, hydrology and carbon acquisition of biological soil crusts measured at the micro-scale.

PubMed

Tighe, Matthew; Haling, Rebecca E; Flavel, Richard J; Young, Iain M

2012-01-01

The hydrological characteristics of biological soil crusts (BSCs) are not well understood. In particular the relationship between runoff and BSC surfaces at relatively large (>1 m(2)) scales is ambiguous. Further, there is a dearth of information on small scale (mm to cm) hydrological characterization of crust types which severely limits any interpretation of trends at larger scales. Site differences and broad classifications of BSCs as one soil surface type rather than into functional form exacerbate the problem. This study examines, for the first time, some hydrological characteristics and related surface variables of a range of crust types at one site and at a small scale (sub mm to mm). X-ray tomography and fine scale hydrological measurements were made on intact BSCs, followed by C and C isotopic analyses. A 'hump' shaped relationship was found between the successional stage/sensitivity to physical disturbance classification of BSCs and their hydrophobicity, and a similar but 'inverse hump' relationship exists with hydraulic conductivity. Several bivariate relationships were found between hydrological variables. Hydraulic conductivity and hydrophobicity of BSCs were closely related but this association was confounded by crust type. The surface coverage of crust and the microporosity 0.5 mm below the crust surface were closely associated irrespective of crust type. The δ (13)C signatures of the BSCs were also related to hydraulic conductivity, suggesting that the hydrological characteristics of BSCs alter the chemical processes of their immediate surroundings via the physiological response (C acquisition) of the crust itself. These small scale results illustrate the wide range of hydrological properties associated with BSCs, and suggest associations between the ecological successional stage/functional form of BSCs and their ecohydrological role that needs further examination.

Development of an integrated chemical weather prediction system for environmental applications at meso to global scales: NMMB/BSC-CHEM

NASA Astrophysics Data System (ADS)

Jorba, O.; Pérez, C.; Karsten, K.; Janjic, Z.; Dabdub, D.; Baldasano, J. M.

2009-09-01

This contribution presents the ongoing developments of a new fully on-line chemical weather prediction system for meso to global scale applications. The modeling system consists of a mineral dust module and a gas-phase chemistry module coupled on-line to a unified global-regional atmospheric driver. This approach allows solving small scale processes and their interactions at local to global scales. Its unified environment maintains the consistency of all the physico-chemical processes involved. The atmospheric driver is the NCEP/NMMB numerical weather prediction model (Janjic and Black, 2007) developed at National Centers for Environmental Prediction (NCEP). It represents an evolution of the operational WRF-NMME model extending from meso to global scales. Its unified non-hydrostatic dynamical core supports regional and global simulations. The Barcelona Supercomputing Center is currently designing and implementing a chemistry transport model coupled online with the new global/regional NMMB. The new modeling system is intended to be a powerful tool for research and to provide efficient global and regional chemical weather forecasts at sub-synoptic and mesoscale resolutions. The online coupling of the chemistry follows the approach similar to that of the mineral dust module already coupled to the atmospheric driver, NMMB/BSC-DUST (Pérez et al., 2008). Chemical species are advected and mixed at the corresponding time steps of the meteorological tracers using the same numerical scheme. Advection is eulerian, positive definite and monotone. The chemical mechanism and chemistry solver is based on the Kinetic PreProcessor KPP (Damian et al., 2002) package with the main purpose of maintaining a wide flexibility when configuring the model. Such approach will allow using a simplified chemical mechanism for global applications or a more complete mechanism for high-resolution local or regional studies. Moreover, it will permit the implementation of a specific configuration for forecasting applications in regional or global domains. An emission process allows the coupling of different emission inventories sources such as RETRO, EDGAR and GEIA for the global domain, EMEP for Europe and HERMES for Spain. The photolysis scheme is based on the Fast-J scheme, coupled with physics of each model layer (e.g., aerosols, clouds, absorbers as ozone) and it considers grid-scale clouds from the atmospheric driver. The dry deposition scheme follows the deposition velocity analogy for gases, enabling the calculation of deposition fluxes from airborne concentrations. No cloud-chemistry processes are included in the system yet (no wet deposition, scavenging and aqueous chemistry). The modeling system developments will be presented and first results of the gas-phase chemistry at global scale will be discussed. REFERENCES Janjic, Z.I., and Black, T.L., 2007. An ESMF unified model for a broad range of spatial and temporal scales, Geophysical Research Abstracts, 9, 05025. Pérez, C., Haustein, K., Janjic, Z.I., Jorba, O., Baldasano, J.M., Black, T.L., and Nickovic, S., 2008. An online dust model within the meso to global NMMB: current progress and plans. AGU Fall Meeting, San Francisco, A41K-03, 2008. Damian, V., Sandu, A., Damian, M., Potra, F., and Carmichael, G.R., 2002. The kinetic preprocessor KPP - A software environment for solving chemical kinetics. Comp. Chem. Eng., 26, 1567-1579. Sandu, A., and Sander, R., 2006. Technical note:Simulating chemical systems in Fortran90 and Matlab with the Kinetic PreProcessor KPP-2.1. Atmos. Chem. and Phys., 6, 187-195.

A new unified approach to determine geocentre motion using space geodetic and GRACE gravity data

NASA Astrophysics Data System (ADS)

Wu, Xiaoping; Kusche, Jürgen; Landerer, Felix W.

2017-06-01

Geocentre motion between the centre-of-mass of the Earth system and the centre-of-figure of the solid Earth surface is a critical signature of degree-1 components of global surface mass transport process that includes sea level rise, ice mass imbalance and continental-scale hydrological change. To complement GRACE data for complete-spectrum mass transport monitoring, geocentre motion needs to be measured accurately. However, current methods of geodetic translational approach and global inversions of various combinations of geodetic deformation, simulated ocean bottom pressure and GRACE data contain substantial biases and systematic errors. Here, we demonstrate a new and more reliable unified approach to geocentre motion determination using a recently formed satellite laser ranging based geocentric displacement time-series of an expanded geodetic network of all four space geodetic techniques and GRACE gravity data. The unified approach exploits both translational and deformational signatures of the displacement data, while the addition of GRACE's near global coverage significantly reduces biases found in the translational approach and spectral aliasing errors in the inversion.

Unified Performance and Power Modeling of Scientific Workloads

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

Song, Shuaiwen; Barker, Kevin J.; Kerbyson, Darren J.

2013-11-17

It is expected that scientific applications executing on future large-scale HPC must be optimized not only in terms of performance, but also in terms of power consumption. As power and energy become increasingly constrained resources, researchers and developers must have access to tools that will allow for accurate prediction of both performance and power consumption. Reasoning about performance and power consumption in concert will be critical for achieving maximum utilization of limited resources on future HPC systems. To this end, we present a unified performance and power model for the Nek-Bone mini-application developed as part of the DOE's CESAR Exascalemore » Co-Design Center. Our models consider the impact of computation, point-to-point communication, and collective communication« less

Non-arrhenius behavior in the unfolding of a short, hydrophobic alpha-helix. Complementarity of molecular dynamics and lattice model simulations.

PubMed

Collet, Olivier; Chipot, Christophe

2003-05-28

The unfolding of the last, C-terminal residue of AcNH(2)-(l-Leu)(11)-NHMe in its alpha-helical form has been investigated by measuring the variation of free energy involved in the alpha(R) to beta conformational transition. These calculations were performed using large-scale molecular dynamics simulations in conjunction with the umbrella sampling method. For different temperatures ranging from 280 to 370 K, the free energy of activation was estimated. Concurrently, unfolding simulations of a homopolypeptide formed by twelve hydrophobic residues were carried out, employing a three-dimensional lattice model description of the peptide, with a temperature-dependent interaction potential. Using a Monte Carlo approach, the lowest free energy conformation, an analogue of a right-handed alpha-helix, was determined in the region where the peptide chain is well ordered. The free energy barrier separating this state from a distinct, compact conformation, analogue to a beta-strand, was determined over a large enough range of temperatures. The results of these molecular dynamics and lattice model simulations are consistent and indicate that the kinetics of the unfolding of a hydrophobic peptide exhibits a non-Arrhenius behavior closely related to the temperature dependence of the hydrophobic effect. These results further illuminate the necessity to include a temperature dependence in potential energy functions designed for coarse-grained models of proteins.

From petal effect to lotus effect: a facile solution immersion process for the fabrication of super-hydrophobic surfaces with controlled adhesion.

PubMed

Cheng, Zhongjun; Du, Ming; Lai, Hua; Zhang, Naiqing; Sun, Kening

2013-04-07

In this paper, a convenient approach based on the reaction between an alkyl thiol and hierarchical structured Cu(OH)2 substrates is reported for the fabrication of super-hydrophobic surfaces with controlled adhesion. This reaction can etch the Cu(OH)2 microstructures and simultaneously introduce a coating with low surface energy. By simply controlling the reaction time or the chain length of the thiol, super-hydrophobic surfaces with controlled adhesion can be achieved, and the adhesive force between the surface and the water droplet can be adjusted from extreme low (∼14 μN) to very high (∼65 μN). The tunable effect of the adhesion is ascribed to the different wetting states for the droplet on the surface that results from the change of the morphology and microstructure scale after the thiolate reaction. Noticeably, the as-prepared surfaces are acid/alkali-resisting; the acidic and basic water droplets have similar contact angles and adhesive forces to that of the neutral water droplet. Moreover, we demonstrate a proof of water droplet transportation for application in droplet-based microreactors via our surfaces. We believe that the results reported here would be helpful for the further understanding of the effect of wetting states on the surface adhesion and the fabrication principle for a super-hydrophobic surface with controlled adhesion.

Osmotic and Salted Brush Phase of Polyelectrolyte Brushes

NASA Astrophysics Data System (ADS)

Helm, Christane A.; Ahrens, Heiko; Förster, Stephan

2004-03-01

Amphiphilic block copolymers consisting of a fluid hydrophobic Poly(ethyletylene) (PEE), and a Poly(styrenesulfonate) (PSS) part form monolayers at the air/water interface. With x-ray reflectivity it is shown that the hydrophobic blocks of PEE_114PSS_83 and PEE_144PSS_136 constitute a nm-thick melt, while the polyelectrolyte forms an osmotically swollen brush with counterion incorporation. A slight thickness increase on monolayer compression is found which can be explained by the strong stretching of the brushes. Only at high salt conditions (above 0.1 M), the brush shrinks and the thickness scales with the molecular area (exponent -1/3), and with the salt concentration (exponent ca. -1/5). With Grazing Incidence Diffraction, the lateral order of the polyelectrolyte chains can be detected.

Fabrication of high edge-definition steel-tape gratings for optical encoders.

PubMed

Ye, Guoyong; Liu, Hongzhong; Yan, Jiawei; Ban, Yaowen; Fan, Shanjin; Shi, Yongsheng; Yin, Lei

2017-10-01

High edge definition of a scale grating is the basic prerequisite for high measurement accuracy of optical encoders. This paper presents a novel fabrication method of steel tape gratings using graphene oxide nanoparticles as anti-reflective grating strips. Roll-to-roll nanoimprint lithography is adopted to manufacture the steel tape with hydrophobic and hydrophilic pattern arrays. Self-assembly technology is employed to obtain anti-reflective grating strips by depositing the graphene oxide nanoparticles on hydrophobic regions. A thin SiO 2 coating is deposited on the grating to protect the grating strips. Experimental results confirm that the proposed fabrication process enables a higher edge definition in making steel-tape gratings, and the new steel tape gratings offer better performance than conventional gratings.

Fabrication of high edge-definition steel-tape gratings for optical encoders

NASA Astrophysics Data System (ADS)

Ye, Guoyong; Liu, Hongzhong; Yan, Jiawei; Ban, Yaowen; Fan, Shanjin; Shi, Yongsheng; Yin, Lei

2017-10-01

High edge definition of a scale grating is the basic prerequisite for high measurement accuracy of optical encoders. This paper presents a novel fabrication method of steel tape gratings using graphene oxide nanoparticles as anti-reflective grating strips. Roll-to-roll nanoimprint lithography is adopted to manufacture the steel tape with hydrophobic and hydrophilic pattern arrays. Self-assembly technology is employed to obtain anti-reflective grating strips by depositing the graphene oxide nanoparticles on hydrophobic regions. A thin SiO2 coating is deposited on the grating to protect the grating strips. Experimental results confirm that the proposed fabrication process enables a higher edge definition in making steel-tape gratings, and the new steel tape gratings offer better performance than conventional gratings.

Combined surface hardening and laser patterning approach for functionalising stainless steel surfaces

NASA Astrophysics Data System (ADS)

Garcia-Giron, A.; Romano, J. M.; Liang, Y.; Dashtbozorg, B.; Dong, H.; Penchev, P.; Dimov, S. S.

2018-05-01

The paper reports a laser patterning method for producing surfaces with dual scale topographies on ferritic stainless steel plates that are hardened by low temperature plasma surface alloying. Nitrogen and carbon based gasses were used in the alloying process to obtain surface layers with an increased hardness from 172 HV to 1001 HV and 305 HV, respectively. Then, a nanosecond infrared laser was used to pattern the plasma treated surfaces and thus to obtain super-hydrophobicity, by creating cell- or channel-like surface structures. The combined surface hardening and laser patterning approach allowed super-hydrophobic surfaces to be produced on both nitrided and carburised stainless steel plates with effective contact angles higher than 150°. The hardened layers on nitrided samples had cracks and was delaminated after the laser patterning while on plasma carburised samples remained intact. The results showed that by applying the proposed combined approach it is possible to retain the higher hardness of the nitrided stainless steel plates and at the same time to functionalise them to obtain super-hydrophobic properties.

Breath-Taking Patterns: Discontinuous Hydrophilic Regions for Photonic Crystal Beads Assembly and Patterns Revisualization.

PubMed

Du, Xuemin; Wang, Juan; Cui, Huanqing; Zhao, Qilong; Chen, Hongxu; He, Le; Wang, Yunlong

2017-11-01

Surfaces patterned with hydrophilic and hydrophobic regions provide robust and versatile means for investigating the wetting behaviors of liquids, surface properties analysis, and producing patterned arrays. However, the fabrication of integral and uniform arrays onto these open systems remains a challenge, thus restricting them from being used in practical applications. Here, we present a simple yet powerful approach for the fabrication of water droplet arrays and the assembly of photonic crystal bead arrays based on hydrophilic-hydrophobic patterned substrates. Various integral arrays are simply prepared in a high-quality output with a low cost, large scale, and uniform size control. By simply taking a breath, which brings moisture to the substrate surface, complex hydrophilic-hydrophobic outlined images can be revisualized in the discontinuous hydrophilic regions. Integration of hydrogel photonic crystal bead arrays into the "breath-taking" process results in breath-responsive photonic crystal beads, which can change their colors upon a mild exhalation. This state-of-the-art technology not only provides an effective methodology for the preparation of patterned arrays but also demonstrates intriguing applications in information storage and biochemical sensors.

Lunar Geologic Mapping Program: 2008 Update

NASA Technical Reports Server (NTRS)

Gaddis, L.; Tanaka, K.; Skinner, J.; Hawke, B. R.

2008-01-01

The NASA Lunar Geologic Mapping Program is underway and a mappers handbook is in preparation. This program for systematic, global lunar geologic mapping at 1:2.5M scale incorporates digital, multi-scale data from a wide variety of sources. Many of these datasets have been tied to the new Unified Lunar Control Network 2005 [1] and are available online. This presentation summarizes the current status of this mapping program, the datasets now available, and how they might be used for mapping on the Moon.

Unifying principles in terrestrial locomotion: do hopping Australian marsupials fit in?

PubMed

Bennett, M B

2000-01-01

Mammalian terrestrial locomotion has many unifying principles. However, the Macropodoidea are a particularly interesting group that exhibit a number of significant deviations from the principles that seem to apply to other mammals. While the properties of materials that comprise the musculoskeletal system of mammals are similar, evidence suggests that tendon properties in macropodoid marsupials may be size or function dependent, in contrast to the situation in placental mammals. Postural differences related to hopping versus running have a dramatic effect on the scaling of the pelvic limb musculoskeletal system. Ratios of muscle fibre to tendon cross-sectional areas for ankle extensors and digital flexors scale with positive allometry in all mammals, but exponents are significantly higher in macropods. Tendon safety factors decline with increasing body mass in mammals, with eutherians at risk of ankle extensor tendon rupture at a body mass of about 150 kg, whereas kangaroos encounter similar problems at a body mass of approximately 35 kg. Tendon strength appears to limit locomotor performance in these animals. Elastic strain energy storage in tendons is mass dependent in all mammals, but exponents are significantly larger in macropodid. Tibial stresses may scale with positive allometry in kangaroos, which result in lower bone safety factors in macropods compared to eutherian mammals.

SENSITIVITY OF OZONE AND AEROSOL PREDICTIONS TO THE TRANSPORT ALGORITHMS IN THE MODELS-3 COMMUNITY MULTI-SCALE AIR QUALITY (CMAQ) MODELING SYSTEM

EPA Science Inventory

EPA's Models-3 CMAQ system is intended to provide a community modeling paradigm that allows continuous improvement of the one-atmosphere modeling capability in a unified fashion. CMAQ's modular design promotes incorporation of several sets of science process modules representing ...

A unified approach for process-based hydrologic modeling: Part 2. Model implementation and case studies

USDA-ARS?s Scientific Manuscript database

Understanding and prediction of snowmelt-generated streamflow at sub-daily time scales is important for reservoir scheduling and climate change characterization. This is particularly important in the Western U.S. where over 50% of water supply is provided by snowmelt during the melting period. Previ...

Monitoring Science and Technology Symposium: Unifying Knowledge for Sustainability in the Western Hemisphere

Treesearch

C. Aguirre-Bravo; Patrick J. Pellicane; Denver P. Burns; Sidney Draggan

2006-01-01

A rational approach to monitoring and assessment is prerequisite for sustainable management of ecosystem resources. This features innovative ways to advance the concept of monitoring ecosystem sustainability across spheres of environmental concern, natural and anthropogenic processes, and other hemispheric issues over a variety of spatial scales and resolution levels....

A Qualitative Multiple-Case Study of the Merger That Formed Twin Rivers Unified School District

ERIC Educational Resources Information Center

Crowe, Christopher Hugh

2013-01-01

The history of public education in America is a history of school district mergers. Population growth and improvements in transportation and communication brought isolated communities together. Financial pressures and promises of economies of scale overcame reluctance to merger. In more recent times, federal and state legislation has provided…

An Integrated Approach for Preservice Teachers' Acceptance and Use of Technology: UTAUT-PST Scale

ERIC Educational Resources Information Center

Kabakçi-Yurdakul, Isil; Ursavas, Ömer Faruk; Becit-Isçitürk, Gökçe

2014-01-01

Problem Statement: In educational systems, teachers and preservice teachers are the keys to the effective use of technology in the teaching and learning processes. Predicting teachers' technology acceptance and use remains an important issue. Models and theories have been developed to explain and predict technology acceptance. The Unified Theory…

Prospective Elementary Teachers' Understanding of the Nature of Science and Perceptions of the Classroom Learning Environment

ERIC Educational Resources Information Center

Martin-Dunlop, Catherine S.

2013-01-01

This study investigated prospective elementary teachers' understandings of the nature of science and explored associations with their guided-inquiry science learning environment. Over 500 female students completed the Nature of Scientific Knowledge Survey (NSKS), although only four scales were analyzed-Creative, Testable, Amoral, and Unified. The…

Movement disorder symptoms associated with Unified Parkinson’s Disease Rating Scale (UPDRS) in two manganese (Mn)-exposed communities

EPA Science Inventory

Objectives: The UPDRS is a commonly used neurological measurement to assess the presence and severity of parkinsonian symptoms. It has also been used to assess symptoms associated with Mn exposure. Objectives: to determine 1) if movement disorder symptoms were associated with UP...

Developing a Scale for Teacher Integration of Information and Communication Technology in Grades 1-9

ERIC Educational Resources Information Center

Hsu, S.

2010-01-01

There is no unified view about how teachers' integration of information and communication technology (ICT) should be measured. While many instruments have focused on the technological aspects, recent studies have suggested teachers' pedagogical considerations, professional development, and emerging ethical and safety issues should be included when…

Gauss-Bonnet cosmology unifying late and early-time acceleration eras with intermediate eras

NASA Astrophysics Data System (ADS)

Oikonomou, V. K.

2016-07-01

In this paper we demonstrate that with vacuum F(G) gravity it is possible to describe the unification of late and early-time acceleration eras with the radiation and matter domination era. The Hubble rate of the unified evolution contains two mild singularities, so called Type IV singularities, and the evolution itself has some appealing features, such as the existence of a deceleration-acceleration transition at late times. We also address quantitatively a fundamental question related to modified gravity models description of cosmological evolution: Is it possible for all modified gravity descriptions of our Universe evolution, to produce a nearly scale invariant spectrum of primordial curvature perturbations? As we demonstrate, the answer for the F(G) description is no, since the resulting power spectrum is not scale invariant, in contrast to the F(R) description studied in the literature. Therefore, although the cosmological evolution can be realized in the context of vacuum F(G) gravity, the evolution is not compatible with the observational data, in contrast to the F(R) gravity description of the same cosmological evolution.

A Goddard Multi-Scale Modeling System with Unified Physics

NASA Technical Reports Server (NTRS)

Tao, Wei-Kuo

2010-01-01

A multi-scale modeling system with unified physics has been developed at NASA Goddard Space Flight Center (GSFC). The system consists of an MMF, the coupled NASA Goddard finite-volume GCM (fvGCM) and Goddard Cumulus Ensemble model (GCE, a CRM); the state-of-the-art Weather Research and Forecasting model (WRF) and the stand alone GCE. These models can share the same microphysical schemes, radiation (including explicitly calculated cloud optical properties), and surface models that have been developed, improved and tested for different environments. In this talk, I will present: (1) A brief review on GCE model and its applications on the impact of the aerosol on deep precipitation processes, (2) The Goddard MMF and the major difference between two existing MMFs (CSU MMF and Goddard MMF), and preliminary results (the comparison with traditional GCMs), and (3) A discussion on the Goddard WRF version (its developments and applications). We are also performing the inline tracer calculation to comprehend the ph ysical processes (i.e., boundary layer and each quadrant in the boundary layer) related to the development and structure of hurricanes and mesoscale convective systems.

A Unified Approach to the Thermodynamics and Quantum Scaling Functions of One-Dimensional Strongly Attractive SU(w) Fermi Gases

NASA Astrophysics Data System (ADS)

Yu, Yi-Cong; Guan, Xi-Wen

2017-06-01

We present a unified derivation of the pressure equation of states, thermodynamics and scaling functions for the one-dimensional (1D) strongly attractive Fermi gases with SU(w) symmetry. These physical quantities provide a rigorous understanding on a universality class of quantum criticality characterized by the critical exponents z = 2 and correlation length exponent ν = 1/2. Such a universality class of quantum criticality can occur when the Fermi sea of one branch of charge bound states starts to fill or becomes gapped at zero temperature. The quantum critical cone can be determined by the double peaks in specific heat, which serve to mark two crossover temperatures fanning out from the critical point. Our method opens to further study on quantum phases and phase transitions in strongly interacting fermions with large SU(w) and non-SU(w) symmetries in one dimension. Supported by the National Natural Science Foundation of China under Grant No 11374331 and the key NSFC under Grant No 11534014. XWG has been partially supported by the Australian Research Council.

GUT models at current and future hadron colliders and implications to dark matter searches

NASA Astrophysics Data System (ADS)

Arcadi, Giorgio; Lindner, Manfred; Mambrini, Yann; Pierre, Mathias; Queiroz, Farinaldo S.

2017-08-01

Grand Unified Theories (GUT) offer an elegant and unified description of electromagnetic, weak and strong interactions at high energy scales. A phenomenological and exciting possibility to grasp GUT is to search for TeV scale observables arising from Abelian groups embedded in GUT constructions. That said, we use dilepton data (ee and μμ) that has been proven to be a golden channel for a wide variety of new phenomena expected in theories beyond the Standard Model to probe GUT-inspired models. Since heavy dilepton resonances feature high signal selection efficiencies and relatively well-understood backgrounds, stringent and reliable bounds can be placed on the mass of the Z‧ gauge boson arising in such theories. In this work, we obtain 95% C.L. limits on the Z‧ mass for several GUT-models using current and future proton-proton colliders with √{ s} = 13 TeV , 33 TeV ,and 100 TeV, and put them into perspective with dark matter searches in light of the next generation of direct detection experiments.

Behavior of predicted convective clouds and precipitation in the high-resolution Unified Model over the Indian summer monsoon region

NASA Astrophysics Data System (ADS)

Jayakumar, A.; Sethunadh, Jisesh; Rakhi, R.; Arulalan, T.; Mohandas, Saji; Iyengar, Gopal R.; Rajagopal, E. N.

2017-05-01

National Centre for Medium Range Weather Forecasting high-resolution regional convective-scale Unified Model with latest tropical science settings is used to evaluate vertical structure of cloud and precipitation over two prominent monsoon regions: Western Ghats (WG) and Monsoon Core Zone (MCZ). Model radar reflectivity generated using Cloud Feedback Model Intercomparison Project Observation Simulator Package along with CloudSat profiling radar reflectivity is sampled for an active synoptic situation based on a new method using Budyko's index of turbulence (BT). Regime classification based on BT-precipitation relationship is more predominant during the active monsoon period when convective-scale model's resolution increases from 4 km to 1.5 km. Model predicted precipitation and vertical distribution of hydrometeors are found to be generally in agreement with Global Precipitation Measurement products and BT-based CloudSat observation, respectively. Frequency of occurrence of radar reflectivity from model implies that the low-level clouds below freezing level is underestimated compared to the observations over both regions. In addition, high-level clouds in the model predictions are much lesser over WG than MCZ.

Tapping linked to function and structure in premanifest and symptomatic Huntington disease(e–Pub ahead of print)

PubMed Central

Bechtel, N.; Scahill, R.I.; Rosas, H.D.; Acharya, T.; van den Bogaard, S.J.A.; Jauffret, C.; Say, M.J.; Sturrock, A.; Johnson, H.; Onorato, C.E.; Salat, D.H.; Durr, A.; Leavitt, B.R.; Roos, R.A.C.; Landwehrmeyer, G.B.; Langbehn, D.R.; Stout, J.C.; Tabrizi, S.J.; Reilmann, R.

2010-01-01

Objective: Motor signs are functionally disabling features of Huntington disease. Characteristic motor signs define disease manifestation. Their severity and onset are assessed by the Total Motor Score of the Unified Huntington's Disease Rating Scale, a categorical scale limited by interrater variability and insensitivity in premanifest subjects. More objective, reliable, and precise measures are needed which permit clinical trials in premanifest populations. We hypothesized that motor deficits can be objectively quantified by force-transducer-based tapping and correlate with disease burden and brain atrophy. Methods: A total of 123 controls, 120 premanifest, and 123 early symptomatic gene carriers performed a speeded and a metronome tapping task in the multicenter study TRACK-HD. Total Motor Score, CAG repeat length, and MRIs were obtained. The premanifest group was subdivided into A and B, based on the proximity to estimated disease onset, the manifest group into stages 1 and 2, according to their Total Functional Capacity scores. Analyses were performed centrally and blinded. Results: Tapping variability distinguished between all groups and subgroups in both tasks and correlated with 1) disease burden, 2) clinical motor phenotype, 3) gray and white matter atrophy, and 4) cortical thinning. Speeded tapping was more sensitive to the detection of early changes. Conclusion: Tapping deficits are evident throughout manifest and premanifest stages. Deficits are more pronounced in later stages and correlate with clinical scores as well as regional brain atrophy, which implies a link between structure and function. The ability to track motor phenotype progression with force-transducer-based tapping measures will be tested prospectively in the TRACK-HD study. GLOSSARY CoV = coefficient of variation; DBS = disease burden score; Freq = frequency; HD = Huntington disease; ICV = intracranial volume; IOI = interonset interval; ΔIOI = deviation from interonset interval; IPI = interpeak interval; ΔIPI = deviation from interpeak interval; ITI = intertap interval; log = logarithmic; MT = metronome tapping; ΔMTI = deviation from midtap interval; preHD = premanifest Huntington disease; RT = reaction time; ST = speeded tapping; TD = tap duration; TF = tapping force; TFC = Total Functional Capacity; UHDRS = Unified Huntington's Disease Rating Scale; UHDRS-TMS = Unified Huntington's Disease Rating Scale-Total Motor Score; VBM = voxel-based morphometry. PMID:21068430

Dropwise condensation on hydrophobic bumps and dimples

NASA Astrophysics Data System (ADS)

Yao, Yuehan; Aizenberg, Joanna; Park, Kyoo-Chul

2018-04-01

Surface topography plays an important role in promoting or suppressing localized condensation. In this work, we study the growth of water droplets on hydrophobic convex surface textures such as bumps and concave surface textures such as dimples with a millimeter scale radius of curvature. We analyze the spatio-temporal droplet size distribution under a supersaturation condition created by keeping the uniform surface temperature below the dew point and show its relationship with the sign and magnitude of the surface curvature. In particular, in contrast to the well-known capillary condensation effect, we report an unexpectedly less favorable condensation on smaller, millimeter-scale dimples where the capillary condensation effect is negligible. To explain these experimental results, we numerically calculated the diffusion flux of water vapor around the surface textures, showing that its magnitude is higher on bumps and lower on dimples compared to a flat surface. We envision that our understanding of millimetric surface topography can be applied to improve the energy efficiency of condensation in applications such as water harvesting, heating, ventilation, and air conditioning systems for buildings and transportation, heat exchangers, thermal desalination plants, and fuel processing systems.

Investigation of holdup and axial dispersion of liquid phase in a catalytic exchange column using radiotracer technique.

PubMed

Kumar, Rajesh; Pant, H J; Goswami, Sunil; Sharma, V K; Dash, A; Mishra, S; Bhanja, K; Mohan, Sadhana; Mahajani, S M

2017-03-01

Holdup and axial dispersion of liquid phase in a catalytic exchange column were investigated by measuring residence time distributions (RTD) using a radiotracer technique. RTD experiments were independently carried out with two different types of packings i.e. hydrophobic water-repellent supported platinum catalyst and a mixture (50% (v/v)) of hydrophobic catalyst and a hydrophillic wettable packing were used in the column. Mean residence times and hold-ups of the liquid phase were estimated at different operating conditions. Axial dispersion model (ADM) and axial dispersion with exchange model (ADEM) were used to simulate the measured RTD data. Both the models were found equally suitable to describe the measured data. The degree of axial mixing was estimated in terms of Peclet number (Pe) and Bodenstein number (Bo). Based on the obtained parameters of the ADM, correlations for total liquid hold-up (H T ) and axial mixing in terms of Bo were proposed for design and scale up of the full-scale catalytic exchange column. Copyright © 2016 Elsevier Ltd. All rights reserved.

Direct and accurate measurement of size dependent wetting behaviors for sessile water droplets

PubMed Central

Park, Jimin; Han, Hyung-Seop; Kim, Yu-Chan; Ahn, Jae-Pyeong; Ok, Myoung-Ryul; Lee, Kyung Eun; Lee, Jee-Wook; Cha, Pil-Ryung; Seok, Hyun-Kwang; Jeon, Hojeong

2015-01-01

The size-dependent wettability of sessile water droplets is an important matter in wetting science. Although extensive studies have explored this problem, it has been difficult to obtain empirical data for microscale sessile droplets at a wide range of diameters because of the flaws resulting from evaporation and insufficient imaging resolution. Herein, we present the size-dependent quantitative change of wettability by directly visualizing the three phase interfaces of droplets using a cryogenic-focused ion beam milling and SEM-imaging technique. With the fundamental understanding of the formation pathway, evaporation, freezing, and contact angle hysteresis for sessile droplets, microdroplets with diameters spanning more than three orders of magnitude on various metal substrates were examined. Wetting nature can gradually change from hydrophobic at the hundreds-of-microns scale to super-hydrophobic at the sub-μm scale, and a nonlinear relationship between the cosine of the contact angle and contact line curvature in microscale water droplets was demonstrated. We also showed that the wettability could be further tuned in a size-dependent manner by introducing regular heterogeneities to the substrate. PMID:26657208

Fundamental and applied studies in nanoparticle biomedical imaging, stabilization, and processing

NASA Astrophysics Data System (ADS)

Pansare, Vikram J.

Nanoparticle carrier systems are gaining importance in the rapidly expanding field of biomedical whole animal imaging where they provide long circulating, real time imaging capability. This thesis presents a new paradigm in imaging whereby long wavelength fluorescent or photoacoustically active contrast agents are embedded in the hydrophobic core of nanocarriers formed by Flash NanoPrecipitation. The long wavelength allows for improved optical penetration depth. Compared to traditional contrast agents where fluorophores are placed on the surface, this allows for improved signal, increased stability, and molecular targeting capabilities. Several types of long wavelength hydrophobic dyes based on acene, cyanine, and bacteriochlorin scaffolds are utilized and animal results obtained for nanocarrier systems used in both fluorescent and photoacoustic imaging modes. Photoacoustic imaging is particularly promising due to its high resolution, excellent penetration depth, and ability to provide real-time functional information. Fundamental studies in nanoparticle stabilization are also presented for two systems: model alumina nanoparticles and charge stabilized polystyrene nanoparticles. Motivated by the need for stable suspensions of alumina-based nanocrystals for security printing applications, results are presented for the adsorption of various small molecule charged hydrophobes onto the surface of alumina nanoparticles. Results are also presented for the production of charge stabilized polystyrene nanoparticles via Flash NanoPrecipitation, allowing for the independent control of polymer molecular weight and nanoparticle size, which is not possible by traditional emulsion polymerization routes. Lastly, methods for processing nanoparticle systems are explored. The increasing use of nanoparticle therapeutics in the pharmaceutical industry has necessitated the development of scalable, industrially relevant processing methods. Ultrafiltration is particularly well suited for concentrating and purifying macromolecular suspensions. Processing parameters are defined and optimized for PEGylated nanoparticles, charge stabilized latices, and solutions of albumin. The fouling characteristics are compared and scale-up recommendations made. Finally, a pilot scale spray drying system to produce stable nanocrystalline powders of highly crystalline drugs which cannot be stably formulated by traditional spray drying methods is presented. To accomplish this, a novel mixing device was developed and implemented at pilot scale, demonstrating feasibility beyond the lab scale.

Short-Term Results in Evaluating a Gingiva-Adhesive Hydrophobic-Chlorhexidine-Gel for Chronic Periodontitis.

PubMed

Sarbu, Ciprian; Rusu, Darian; Călniceanu, Horia; Kasaj, Adrian; Petrutiu, Stefan Adrian; Roman, Alexandra; Soancă, Andrada; PicoȘ, Alina; Stratul, Stefan Ioan; Jentsch, Holger

2014-01-01

Oral mucosa and interproximal spaces of the teeth could favor the colonization of periodontopathogenic bacteria, which could be targeted by chemical antiplaque agents such as chlorhexidine, present in different oral hygiene products, thus improving the control of biofilm growth and delaying microbial accumulation. The study aimed to evaluate whether the use of a hydrophobic gel with good gingival adhesion for 14 days after the scaling and root planing of patients with chronic periodontitis would improve the treatment outcome, when compared with the use of a regular hydrophyllic gel. Patients with moderate disease were included in two study groups. At baseline and 3 months after the treatment the following parameters were recorded: pocket depth, Approximal Plaque Index, Modified Gingival Index, Simplified Oral Hygiene Index, bleeding on probing. Patients received scaling and root planing in two sessions at 24 hours interval. After the treatment, patients in the test group applied the hydrophobic adhesive chlorhexidine gel once a day, every other day, while in the control group the gel was used twice daily. Both treatments resulted in significant improvement in all clinical indices, except Approximal Plaque Index, which deteriorated significantly in both groups. Three months after mechanical treatment, the mean probing depth changed in the test group from 4.16±0.45 mm to 2.80±0.42 mm, and in the control group from 4.16±0.30 to 2.69±0.19. Both adjunctive anti-infective therapies induced clinical improvement 3 months from baseline. The differences between the two treatments were not statistically significant.

Laplacian scale-space behavior of planar curve corners.

PubMed

Zhang, Xiaohong; Qu, Ying; Yang, Dan; Wang, Hongxing; Kymer, Jeff

2015-11-01

Scale-space behavior of corners is important for developing an efficient corner detection algorithm. In this paper, we analyze the scale-space behavior with the Laplacian of Gaussian (LoG) operator on a planar curve which constructs Laplacian Scale Space (LSS). The analytical expression of a Laplacian Scale-Space map (LSS map) is obtained, demonstrating the Laplacian Scale-Space behavior of the planar curve corners, based on a newly defined unified corner model. With this formula, some Laplacian Scale-Space behavior is summarized. Although LSS demonstrates some similarities to Curvature Scale Space (CSS), there are still some differences. First, no new extreme points are generated in the LSS. Second, the behavior of different cases of a corner model is consistent and simple. This makes it easy to trace the corner in a scale space. At last, the behavior of LSS is verified in an experiment on a digital curve.

Modeling stroke rehabilitation processes using the Unified Modeling Language (UML).

PubMed

Ferrante, Simona; Bonacina, Stefano; Pinciroli, Francesco

2013-10-01

In organising and providing rehabilitation procedures for stroke patients, the usual need for many refinements makes it inappropriate to attempt rigid standardisation, but greater detail is required concerning workflow. The aim of this study was to build a model of the post-stroke rehabilitation process. The model, implemented in the Unified Modeling Language, was grounded on international guidelines and refined following the clinical pathway adopted at local level by a specialized rehabilitation centre. The model describes the organisation of the rehabilitation delivery and it facilitates the monitoring of recovery during the process. Indeed, a system software was developed and tested to support clinicians in the digital administration of clinical scales. The model flexibility assures easy updating after process evolution. Copyright © 2013 Elsevier Ltd. All rights reserved.

A unified framework for heat and mass transport at the atomic scale

NASA Astrophysics Data System (ADS)

Ponga, Mauricio; Sun, Dingyi

2018-04-01

We present a unified framework to simulate heat and mass transport in systems of particles. The proposed framework is based on kinematic mean field theory and uses a phenomenological master equation to compute effective transport rates between particles without the need to evaluate operators. We exploit this advantage and apply the model to simulate transport phenomena at the nanoscale. We demonstrate that, when calibrated to experimentally-measured transport coefficients, the model can accurately predict transient and steady state temperature and concentration profiles even in scenarios where the length of the device is comparable to the mean free path of the carriers. Through several example applications, we demonstrate the validity of our model for all classes of materials, including ones that, until now, would have been outside the domain of computational feasibility.

Construction of multi-functional open modulized Matlab simulation toolbox for imaging ladar system

NASA Astrophysics Data System (ADS)

Wu, Long; Zhao, Yuan; Tang, Meng; He, Jiang; Zhang, Yong

2011-06-01

Ladar system simulation is to simulate the ladar models using computer simulation technology in order to predict the performance of the ladar system. This paper presents the developments of laser imaging radar simulation for domestic and overseas studies and the studies of computer simulation on ladar system with different application requests. The LadarSim and FOI-LadarSIM simulation facilities of Utah State University and Swedish Defence Research Agency are introduced in details. This paper presents the low level of simulation scale, un-unified design and applications of domestic researches in imaging ladar system simulation, which are mostly to achieve simple function simulation based on ranging equations for ladar systems. Design of laser imaging radar simulation with open and modularized structure is proposed to design unified modules for ladar system, laser emitter, atmosphere models, target models, signal receiver, parameters setting and system controller. Unified Matlab toolbox and standard control modules have been built with regulated input and output of the functions, and the communication protocols between hardware modules. A simulation based on ICCD gain-modulated imaging ladar system for a space shuttle is made based on the toolbox. The simulation result shows that the models and parameter settings of the Matlab toolbox are able to simulate the actual detection process precisely. The unified control module and pre-defined parameter settings simplify the simulation of imaging ladar detection. Its open structures enable the toolbox to be modified for specialized requests. The modulization gives simulations flexibility.

Numerical modeling of sorption kinetics of organic compounds to soil and sediment particles

NASA Astrophysics Data System (ADS)

Wu, Shian-chee; Gschwend, Phillip M.

1988-08-01

A numerical model is developed to simulate hydrophobic organic compound sorption kinetics, based on a retarded intraaggregate diffusion conceptualization of this solid-water exchange process. This model was used to ascertain the sensitivity of the sorption process for various sorbates to nonsteady solution concentrations and to polydisperse soil or sediment aggregate particle size distributions. Common approaches to modeling sorption kinetics amount to simplifications of our model and appear justified only when (1) the concentration fluctuations occur on a time scale which matches the sorption timescale of interest and (2) the particle size distribution is relatively narrow. Finally, a means is provided to estimate the extent of approach of a sorbing system to equilibrium as a function of aggregate size, chemical diffusivity and hydrophobicity, and system solids concentration.

Using Multi-Scale Modeling Systems and Satellite Data to Study the Precipitation Processes

NASA Technical Reports Server (NTRS)

Tao, Wei-Kuo; Chern, J.; Lamg, S.; Matsui, T.; Shen, B.; Zeng, X.; Shi, R.

2011-01-01

In recent years, exponentially increasing computer power has extended Cloud Resolving Model (CRM) integrations from hours to months, the number of computational grid points from less than a thousand to close to ten million. Three-dimensional models are now more prevalent. Much attention is devoted to precipitating cloud systems where the crucial 1-km scales are resolved in horizontal domains as large as 10,000 km in two-dimensions, and 1,000 x 1,000 km2 in three-dimensions. Cloud resolving models now provide statistical information useful for developing more realistic physically based parameterizations for climate models and numerical weather prediction models. It is also expected that NWP and mesoscale model can be run in grid size similar to cloud resolving model through nesting technique. Recently, a multi-scale modeling system with unified physics was developed at NASA Goddard. It consists of (l) a cloud-resolving model (Goddard Cumulus Ensemble model, GCE model), (2) a regional scale model (a NASA unified weather research and forecast, WRF), (3) a coupled CRM and global model (Goddard Multi-scale Modeling Framework, MMF), and (4) a land modeling system. The same microphysical processes, long and short wave radiative transfer and land processes and the explicit cloud-radiation, and cloud-land surface interactive processes are applied in this multi-scale modeling system. This modeling system has been coupled with a multi-satellite simulator to use NASA high-resolution satellite data to identify the strengths and weaknesses of cloud and precipitation processes simulated by the model. In this talk, the recent developments and applications of the multi-scale modeling system will be presented. In particular, the results from using multi-scale modeling system to study the precipitating systems and hurricanes/typhoons will be presented. The high-resolution spatial and temporal visualization will be utilized to show the evolution of precipitation processes. Also how to use of the multi-satellite simulator tqimproy precipitation processes will be discussed.

Using Multi-Scale Modeling Systems and Satellite Data to Study the Precipitation Processes

NASA Technical Reports Server (NTRS)

Tao, Wei--Kuo; Chern, J.; Lamg, S.; Matsui, T.; Shen, B.; Zeng, X.; Shi, R.

2010-01-01

In recent years, exponentially increasing computer power extended Cloud Resolving Model (CRM) integrations from hours to months, the number of computational grid points from less than a thousand to close to ten million. Three-dimensional models are now more prevalent. Much attention is devoted to precipitating cloud systems where the crucial 1-km scales are resolved in horizontal domains as large as 10,000 km in two-dimensions, and 1,000 x 1,000 sq km in three-dimensions. Cloud resolving models now provide statistical information useful for developing more realistic physically based parameterizations for climate models and numerical weather prediction models. It is also expected that NWP and mesoscale models can be run in grid size similar to cloud resolving models through nesting technique. Recently, a multi-scale modeling system with unified physics was developed at NASA Goddard. It consists of (1) a cloud-resolving model (Goddard Cumulus Ensemble model, GCE model). (2) a regional scale model (a NASA unified weather research and forecast, W8F). (3) a coupled CRM and global model (Goddard Multi-scale Modeling Framework, MMF), and (4) a land modeling system. The same microphysical processes, long and short wave radiative transfer and land processes and the explicit cloud-radiation and cloud-land surface interactive processes are applied in this multi-scale modeling system. This modeling system has been coupled with a multi-satellite simulator to use NASA high-resolution satellite data to identify the strengths and weaknesses of cloud and precipitation processes simulated by the model. In this talk, a review of developments and applications of the multi-scale modeling system will be presented. In particular, the results from using multi-scale modeling systems to study the interactions between clouds, precipitation, and aerosols will be presented. Also how to use the multi-satellite simulator to improve precipitation processes will be discussed.

Using Multi-Scale Modeling Systems to Study the Precipitation Processes

NASA Technical Reports Server (NTRS)

Tao, Wei-Kuo

2010-01-01

In recent years, exponentially increasing computer power has extended Cloud Resolving Model (CRM) integrations from hours to months, the number of computational grid points from less than a thousand to close to ten million. Three-dimensional models are now more prevalent. Much attention is devoted to precipitating cloud systems where the crucial 1-km scales are resolved in horizontal domains as large as 10,000 km in two-dimensions, and 1,000 x 1,000 km2 in three-dimensions. Cloud resolving models now provide statistical information useful for developing more realistic physically based parameterizations for climate models and numerical weather prediction models. It is also expected that NWP and mesoscale model can be run in grid size similar to cloud resolving model through nesting technique. Recently, a multi-scale modeling system with unified physics was developed at NASA Goddard. It consists of (1) a cloud-resolving model (Goddard Cumulus Ensemble model, GCE model), (2) a regional scale model (a NASA unified weather research and forecast, WRF), (3) a coupled CRM and global model (Goddard Multi-scale Modeling Framework, MMF), and (4) a land modeling system. The same microphysical processes, long and short wave radiative transfer and land processes and the explicit cloud-radiation, and cloud-land surface interactive processes are applied in this multi-scale modeling system. This modeling system has been coupled with a multi-satellite simulator to use NASA high-resolution satellite data to identify the strengths and weaknesses of cloud and precipitation processes simulated by the model. In this talk, a review of developments and applications of the multi-scale modeling system will be presented. In particular, the results from using multi-scale modeling system to study the interactions between clouds, precipitation, and aerosols will be presented. Also how to use of the multi-satellite simulator to improve precipitation processes will be discussed.

Fundamental considerations of water repellancy in soil, and related effects on other natural and man-made materials

NASA Astrophysics Data System (ADS)

Matthews, G. Peter

2010-05-01

This presentation will concern the understanding of soil water repellancy and wettability at a fundamental level, and the difficulties of relating the very small, micron scale at which the repellancy and wettability characteristics are produced to the much larger, field scale at which they are normally observed. The presentation will not be a review of past work, but rather will concentrate on recent publications, publications in press, and speculative considerations which may lead to future work in this area. There are three fundamental components of water repellancy - the nature of the soil surfaces themselves, the effect of organic matter and microbiologically produced substances, and the topology of the resultant surfaces. The effects of hydrophobic surfaces will be illustrated by a consideration of the wettability of substances such as commercially produced talc grades. The faces of these platey mineral particles are hydrophobic, whereas their edges are hydrophilic, and the combination not only causes water repellency in itself, but also causes unusual adsorption effects from aqueous solution. The effect of organic matter on soil wettability has been widely studied, often by core-scale wettability experiments. It will be shown how a consideration of micro-wetting effects has led to a more robust data analysis method for such studies (Matthews, G. P. et al, European J.Soil Sci., 2008). Traditionally wetting fronts are assumed to advance in proportion to the square root of time (as predicted by the Washburn equation), but micro-modelling shows that, once inertial effects are taken into account, low-volume fingers of wetting fluid track through porous substances in advance of the observed Washburn wetting front (Bodurtha, P. et al, J.Colloid Interface Sci., 2005). The effects of micro-topology are also well known (Ridgway, C. J. et al, J.Colloid Interface Sci., 2001), but need to be integrated and upscaled, as described below. Soil water repellency is not only dependant on the soil mineral characteristics, surface topology and organic matter content, but is also influenced by microbiological activity. The production of hydrophobic microbial biomass and exudates alter the hydrological characteristics of soil (Chan, K. Y., Soil Sci.Soc.Am.J., 1992) and strengthen the bonds between soil particles. Amongst these are extracellular polymeric substances (EPS), which are produced as a result of microbial activity and increase during periods of substrate utilisation and microbial growth (Hallett, P. D. et al, European J.Soil Sci., 1999). They form part of a wide spectrum of soil organic species, many produced by the soil's bacterial and fungal biomass. EPS provides a living protective membrane between changing hydrological conditions and the micro-organisms. It comprises polysaccharides and smaller amounts of protein, lipids and humic substances, with masses ranging from 103 to 108 kDaltons (Allison, D. G. et al, Fems Microbiology Letters, 1998). The small amounts of EPS in soil have a disproportionately large effect on soil hydraulic properties, and the response of EPS to major perturbations, such as wetting and drying cycles, has recently been well characterised (Or, D. et al, Vadose Zone J, 2007). Therefore, as will be described, the use of EPS as an analogue to the wider range of organic species can lead to an understanding of climatic effects on soil wettability. The upscaling of the effects from micron to field scale requires a highly detailed modelling approach, using a dual -porous void structure model (a modification of the previous ‘Pore-Cor' model) which takes into account both the soil micro-matrix and the macroscopic percolation and wetting pathways (Laudone, G. M. et al, European J.Soil Sci., submitted). Super-hydrophobicity in natural materials (the ‘lotus' effect) and man-made materials (micro-structured arrays) will also be explained and illustrated, and the condition under which super-hydrophobicity can flip to super-wettability. Super-hydrophobicity gives an unusual insight into the less extreme examples of water repellancy found in many soils.

Filling of High-Concentration Monoclonal Antibody Formulations into Pre-filled Syringes: Investigating Formulation-Nozzle Interactions To Minimize Nozzle Clogging.

PubMed

Shieu, Wendy; Stauch, Oliver B; Maa, Yuh-Fun

2015-01-01

Syringe filling of high-concentration/viscosity monoclonal antibody formulations is a complex process that is not fully understood. This study, which builds on a previous investigation that used a bench-top syringe filling unit to examine formulation drying at the filling nozzle tip and subsequent nozzle clogging, further explores the impact of formulation-nozzle material interactions on formulation drying and nozzle clogging. Syringe-filling nozzles made of glass, stainless steel, or plastic (polypropylene, silicone, and Teflon®), which represent a full range of materials with hydrophilic and hydrophobic properties as quantified by contact angle measurements, were used to fill liquids of different viscosity, including a high-concentration monoclonal antibody formulation. Compared with hydrophilic nozzles, hydrophobic nozzles offered two unique features that discouraged formulation drying and nozzle clogging: (1) the liquid formulation is more likely to be withdrawn into the hydrophobic nozzle under the same suck-back conditions, and (2) the residual liquid film left on the nozzle wall when using high suck-back settings settles to form a liquid plug away from the hydrophobic nozzle tip. Making the tip of the nozzle hydrophobic (silicone-coating on glass and Teflon-coating stainless steel) could achieve the same suck-back performance as plastic nozzles. This study demonstrated that using hydrophobic nozzles are most effective in reducing the risk of nozzle clogging by drying of high-concentration monoclonal antibody formulation during extended nozzle idle time in a large-scale filling facility and environment. Syringe filling is a well-established manufacturing process and has been implemented by numerous contract manufacturing organizations and biopharmaceutical companies. However, its technical details and associated critical process parameters are rarely published. Information on high-concentration/viscosity formulation filling is particularly lacking. This study is the continuation of a previous investigation with a focus on understanding the impact of nozzle material on the suck-back function of liquid formulations. The findings identified the most critical parameter-nozzle material hydrophobicity-in alleviating formulation drying at the nozzle tip and eventually limiting the occurrence of nozzle clogging during the filling process. The outcomes of this study will benefit scientists and engineers who develop pre-filled syringe products by providing a better understanding of high-concentration formulation filling principles and challenges. © PDA, Inc. 2015.

GFS-10/10/2007-12Z

Science.gov Websites

Mountainous Coasts: A change to the GFS post codes will remove a persistent, spurious high pressure system ENVIRONMENTAL PREDICTION /NCEP/ WILL UPGRADE THE GFS POST PROCESSOR. THE PRIMARY EFFORT BEHIND THIS UPGRADE WILL BE TO UNIFY THE POST PROCESSING CODE FOR THE NORTH AMERICAN MESO SCALE /NAM/ MODEL AND THE GFS INTO

Tseunis Transformative Teacher Induction Plan, T3IP: TTTIPing the Scale in Favor of Reform

ERIC Educational Resources Information Center

Tseunis, Paula

2011-01-01

Facing a teacher shortage in math, science, and language arts secondary courses, a suburban, unified, K-12 district partnered with a university in the southwest to create a program for alternatively certified teachers. This specialized program permitted candidates to teach with an intern certificate while completing university coursework leading…

Deriving a global land surface albedo product from Landsat MSS, TM, ETM+, and OLI data based on the unified direct estimation approach

USDA-ARS?s Scientific Manuscript database

Surface albedo is widely used in climate and environment applications as an important parameter for controlling the surface energy budget. There is an increasing need for fine resolution (< 100 m) albedo data for use in small scale applications and for validating coarse-resolution datasets; however,...

Physics on the Smallest Scales: An Introduction to Minimal Length Phenomenology

ERIC Educational Resources Information Center

Sprenger, Martin; Nicolini, Piero; Bleicher, Marcus

2012-01-01

Many modern theories which try to unify gravity with the Standard Model of particle physics, such as e.g. string theory, propose two key modifications to the commonly known physical theories: the existence of additional space dimensions; the existence of a minimal length distance or maximal resolution. While extra dimensions have received a wide…

A Note on the Factor Structure of Some Piagetian Tasks.

ERIC Educational Resources Information Center

Lawson, Anton E.; Nordland, Floyd H.

Some evidence supports the hypothesis that formal operational reasoning ability (at least that measured by Piagetian tasks) is a unified process. The purpose of this research was to determine: (1) if conservation tasks, such as conservation of number, liquid amount, weight and volume, are unifactor; and (2) if conservation tasks form a scale of…

Removal of hazardous chlorinated VOCs from aqueous solutions using novel ZSM-5 loaded PDMS/PVDF composite membrane consisting of three hydrophobic layers.

PubMed

Ramaiah, K Pattabhi; Satyasri, D; Sridhar, S; Krishnaiah, A

2013-10-15

Hydrophobic polymer possesses significant potential for selective separation of volatile organic compounds (VOCs) from their aqueous solutions by pervaporation (PV). In the present study mixed matrix hydrophobic membranes of polydimethylsiloxane (PDMS) supported on polyvinylidenefluoride (PVDF) substrate were synthesized by incorporating hydrophobic inorganic ZSM-5 filler. The indigenous membranes were crosslinked with tetraethylorthosilicate (TEOS) for the extraction of volatile chlorinated hydrocarbons such as dichloromethane (DCM), trichloromethane (TCM), 1,2-dichloroethane (DCE), and 1,1,2,2-tetrachloroethane (TeCE), which pose serious environment threat and health hazard. Thermal stability, crosslinking, crystallinity, surface morphology and swelling characteristics of the indigenously developed membranes were determined by TGA, FTIR, XRD, SEM and sorption studies, respectively. Effect of operating parameters such as feed composition and filler concentration on separation performance in terms of flux and selectivity were determined. Flux of DCM, TCM, DCE and TeCE was found to be 0.166, 0.146, 0.141 and 0.06 kg m(-2)h(-1) with selectivity of 541, 1068, 917 and 15,000, respectively, for 20% ZSM-5 filled PDMS membrane for aqueous feeds containing 1.33% (w/v) DCM, 0.8% (w/v) TCM, 0.84% (w/v) DCE and 0.28% (w/v) TeCE in water. The membrane exhibited considerable feasibility for scale-up with significant potential for removal of hazardous chlorinated VOCs from aqueous solutions. Copyright © 2013 Elsevier B.V. All rights reserved.

Brownian Dynamics Simulation of Nucleocytoplasmic Transport: A Coarse-Grained Model for the Functional State of the Nuclear Pore Complex

PubMed Central

Moussavi-Baygi, Ruhollah; Jamali, Yousef; Karimi, Reza; Mofrad, Mohammad R. K.

2011-01-01

The nuclear pore complex (NPC) regulates molecular traffic across the nuclear envelope (NE). Selective transport happens on the order of milliseconds and the length scale of tens of nanometers; however, the transport mechanism remains elusive. Central to the transport process is the hydrophobic interactions between karyopherins (kaps) and Phe-Gly (FG) repeat domains. Taking into account the polymeric nature of FG-repeats grafted on the elastic structure of the NPC, and the kap-FG hydrophobic affinity, we have established a coarse-grained model of the NPC structure that mimics nucleocytoplasmic transport. To establish a foundation for future works, the methodology and biophysical rationale behind the model is explained in details. The model predicts that the first-passage time of a 15 nm cargo-complex is about 2.6±0.13 ms with an inverse Gaussian distribution for statistically adequate number of independent Brownian dynamics simulations. Moreover, the cargo-complex is primarily attached to the channel wall where it interacts with the FG-layer as it passes through the central channel. The kap-FG hydrophobic interaction is highly dynamic and fast, which ensures an efficient translocation through the NPC. Further, almost all eight hydrophobic binding spots on kap-β are occupied simultaneously during transport. Finally, as opposed to intact NPCs, cytoplasmic filaments-deficient NPCs show a high degree of permeability to inert cargos, implying the defining role of cytoplasmic filaments in the selectivity barrier. PMID:21673865

The role of lipid composition for insertion and stabilization of amino acids in membranes

NASA Astrophysics Data System (ADS)

Johansson, Anna C. V.; Lindahl, Erik

2009-05-01

While most membrane protein helices are clearly hydrophobic, recent experiments have indicated that it is possible to insert marginally hydrophobic helices into bilayers and have suggested apparent in vivo free energies of insertion for charged residues that are low, e.g., a few kcals for arginine. In contrast, a number of biophysical simulation studies have predicted that the bilayer interior is close to a pure hydrophobic environment with large penalties for hydrophilic amino acids—and yet the experimental scales do significantly better at predicting actual membrane proteins from sequence. Here, we have systematically studied the dependence of the free energy profiles on lipid properties, including tail length, saturation, headgroup hydrogen bond strength, and charge, both to see to whether the in vivo insertion can be explained in whole or part from lipid composition of the endoplasmic reticulum (ER) membranes, and if the solvation properties can help interpret how protein function depends on the lipids. We find that lipid charge is important to stabilize charged amino acids inside the bilayer (with implications, e.g., for ion channels), that thicker bilayers have higher solvation costs for hydrophilic side chains, and that headgroup hydrogen bond strength determines how adaptive the lipids are as a hydrophobic/hydrophilic solvent. None of the different free energy profiles are even close to the low apparent in vivo insertion cost, which suggests that regardless of the specific ER membrane composition the current experimental results cannot be explained by normal lipid-type variation.

The design of superhydrophobic stainless steel surfaces by controlling nanostructures: A key parameter to reduce the implantation of pathogenic bacteria.

PubMed

Bruzaud, Jérôme; Tarrade, Jeanne; Celia, Elena; Darmanin, Thierry; Taffin de Givenchy, Elisabeth; Guittard, Frédéric; Herry, Jean-Marie; Guilbaud, Morgan; Bellon-Fontaine, Marie-Noëlle

2017-04-01

Reducing bacterial adhesion on substrates is fundamental for various industries. In this work, new superhydrophobic surfaces are created by electrodeposition of hydrophobic polymers (PEDOT-F 4 or PEDOT-H 8 ) on stainless steel with controlled topographical features, especially at a nano-scale. Results show that anti-bioadhesive and anti-biofilm properties require the control of the surface topographical features, and should be associated with a low adhesion of water onto the surface (Cassie-Baxter state) with limited crevice features at the scale of bacterial cells (nano-scale structures). Copyright © 2016. Published by Elsevier B.V.

Bioinformatic scaling of allosteric interactions in biomedical isozymes

NASA Astrophysics Data System (ADS)

Phillips, J. C.

2016-09-01

Allosteric (long-range) interactions can be surprisingly strong in proteins of biomedical interest. Here we use bioinformatic scaling to connect prior results on nonsteroidal anti-inflammatory drugs to promising new drugs that inhibit cancer cell metabolism. Many parallel features are apparent, which explain how even one amino acid mutation, remote from active sites, can alter medical results. The enzyme twins involved are cyclooxygenase (aspirin) and isocitrate dehydrogenase (IDH). The IDH results are accurate to 1% and are overdetermined by adjusting a single bioinformatic scaling parameter. It appears that the final stage in optimizing protein functionality may involve leveling of the hydrophobic limits of the arms of conformational hydrophilic hinges.

Tomographic Imaging of Water Injection and Withdrawal in PEMFC Gas Diffusion Layers

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

McGill U; Gostick, J. T.; Gunterman, H. P.

2010-06-25

X-ray computed tomography was used to visualize the water configurations inside gas diffusion layers for various applied capillary pressures, corresponding to both water invasion and withdrawal. A specialized sample holder was developed to allow capillary pressure control on the small-scale samples required. Tests were performed on GDL specimens with and without hydrophobic treatments.

ELSI: A unified software interface for Kohn–Sham electronic structure solvers

DOE PAGES

Yu, Victor Wen-zhe; Corsetti, Fabiano; Garcia, Alberto; ...

2017-09-15

Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This problem must be addressed by essentially all current electronic structure codes, based on similar matrix expressions, and by high-performance computation. We here present a unified software interface, ELSI, to access different strategies that address the Kohn-Sham eigenvalue problem. Currently supported algorithms include the dense generalized eigensolver library ELPA, the orbital minimization method implemented in libOMM, and the pole expansion and selected inversion (PEXSI) approach with lower computational complexity for semilocal density functionals. The ELSI interface aimsmore » to simplify the implementation and optimal use of the different strategies, by offering (a) a unified software framework designed for the electronic structure solvers in Kohn-Sham density-functional theory; (b) reasonable default parameters for a chosen solver; (c) automatic conversion between input and internal working matrix formats, and in the future (d) recommendation of the optimal solver depending on the specific problem. As a result, comparative benchmarks are shown for system sizes up to 11,520 atoms (172,800 basis functions) on distributed memory supercomputing architectures.« less

ELSI: A unified software interface for Kohn-Sham electronic structure solvers

NASA Astrophysics Data System (ADS)

Yu, Victor Wen-zhe; Corsetti, Fabiano; García, Alberto; Huhn, William P.; Jacquelin, Mathias; Jia, Weile; Lange, Björn; Lin, Lin; Lu, Jianfeng; Mi, Wenhui; Seifitokaldani, Ali; Vázquez-Mayagoitia, Álvaro; Yang, Chao; Yang, Haizhao; Blum, Volker

2018-01-01

Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This problem must be addressed by essentially all current electronic structure codes, based on similar matrix expressions, and by high-performance computation. We here present a unified software interface, ELSI, to access different strategies that address the Kohn-Sham eigenvalue problem. Currently supported algorithms include the dense generalized eigensolver library ELPA, the orbital minimization method implemented in libOMM, and the pole expansion and selected inversion (PEXSI) approach with lower computational complexity for semilocal density functionals. The ELSI interface aims to simplify the implementation and optimal use of the different strategies, by offering (a) a unified software framework designed for the electronic structure solvers in Kohn-Sham density-functional theory; (b) reasonable default parameters for a chosen solver; (c) automatic conversion between input and internal working matrix formats, and in the future (d) recommendation of the optimal solver depending on the specific problem. Comparative benchmarks are shown for system sizes up to 11,520 atoms (172,800 basis functions) on distributed memory supercomputing architectures.

ELSI: A unified software interface for Kohn–Sham electronic structure solvers

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

Yu, Victor Wen-zhe; Corsetti, Fabiano; Garcia, Alberto

Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This problem must be addressed by essentially all current electronic structure codes, based on similar matrix expressions, and by high-performance computation. We here present a unified software interface, ELSI, to access different strategies that address the Kohn-Sham eigenvalue problem. Currently supported algorithms include the dense generalized eigensolver library ELPA, the orbital minimization method implemented in libOMM, and the pole expansion and selected inversion (PEXSI) approach with lower computational complexity for semilocal density functionals. The ELSI interface aimsmore » to simplify the implementation and optimal use of the different strategies, by offering (a) a unified software framework designed for the electronic structure solvers in Kohn-Sham density-functional theory; (b) reasonable default parameters for a chosen solver; (c) automatic conversion between input and internal working matrix formats, and in the future (d) recommendation of the optimal solver depending on the specific problem. As a result, comparative benchmarks are shown for system sizes up to 11,520 atoms (172,800 basis functions) on distributed memory supercomputing architectures.« less

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

Ellis, John; Olive, Keith A.; Velasco-Sevilla, Liliana

We consider supersymmetric grand unified theories with soft supersymmetry-breaking scalar masses m 0 specified above the GUT scale (super-GUTs) and patterns of Yukawa couplings motivated by upper limits on flavour-changing interactions beyond the Standard Model. If the scalar masses are smaller than the gaugino masses m 1/2, as is expected in no-scale models, the dominant effects of renormalisation between the input scale and the GUT scale are generally expected to be those due to the gauge couplings, which are proportional to m 1/2 and generation independent. In this case, the input scalar masses m 0 may violate flavour maximally, amore » scenario we call MaxSFV, and there is no supersymmetric flavour problem. As a result, we illustrate this possibility within various specific super-GUT scenarios that are deformations of no-scale gravity« less

Correlation lengths in hydrodynamic models of active nematics.

PubMed

Hemingway, Ewan J; Mishra, Prashant; Marchetti, M Cristina; Fielding, Suzanne M

2016-09-28

We examine the scaling with activity of the emergent length scales that control the nonequilibrium dynamics of an active nematic liquid crystal, using two popular hydrodynamic models that have been employed in previous studies. In both models we find that the chaotic spatio-temporal dynamics in the regime of fully developed active turbulence is controlled by a single active scale determined by the balance of active and elastic stresses, regardless of whether the active stress is extensile or contractile in nature. The observed scaling of the kinetic energy and enstrophy with activity is consistent with our single-length scale argument and simple dimensional analysis. Our results provide a unified understanding of apparent discrepancies in the previous literature and demonstrate that the essential physics is robust to the choice of model.

Traits Without Borders: Integrating Functional Diversity Across Scales.

PubMed

Carmona, Carlos P; de Bello, Francesco; Mason, Norman W H; Lepš, Jan

2016-05-01

Owing to the conceptual complexity of functional diversity (FD), a multitude of different methods are available for measuring it, with most being operational at only a small range of spatial scales. This causes uncertainty in ecological interpretations and limits the potential to generalize findings across studies or compare patterns across scales. We solve this problem by providing a unified framework expanding on and integrating existing approaches. The framework, based on trait probability density (TPD), is the first to fully implement the Hutchinsonian concept of the niche as a probabilistic hypervolume in estimating FD. This novel approach could revolutionize FD-based research by allowing quantification of the various FD components from organismal to macroecological scales, and allowing seamless transitions between scales. Copyright © 2016 Elsevier Ltd. All rights reserved.

Axions, neutrinos and strings: The formation of structure in an SO(10) universe

NASA Technical Reports Server (NTRS)

Stecker, F. W.

1984-01-01

In a class of grand unified theories containing SO(10), cosmologically significant axion and neutrino energy densities are obtainable naturally. To obtain large scale structure, both components of dark matter are considered to exist with comparable energy densities. To obtain large scale structure, inflationary and non-inflationary scenarios are considered, as well as scenarios with and without vacuum strings. It is shown that inflation may be compatible with recent observations of the mass density within galaxy clusters and superclusters, especially if strings are present.

Axions, neutrinos and strings - The formation of structure in an SO(10) universe

NASA Technical Reports Server (NTRS)

Stecker, F. W.

1986-01-01

In a class of grand unified theories containing SO(10), cosmologically significant axion and neutrino energy densities are obtainable naturally. To obtain large scale structure, both components of dark matter are considered to exist with comparable energy densities. To obtain large scale structure, inflationary and non-inflationary scenarios are considered, as well as scenarios with and without vacuum strings. It is shown that inflation may be compatible with recent observations of the mass density within galaxy clusters and superclusters, especially if strings are present.

Structural Preferential Attachment: Network Organization beyond the Link

NASA Astrophysics Data System (ADS)

Hébert-Dufresne, Laurent; Allard, Antoine; Marceau, Vincent; Noël, Pierre-André; Dubé, Louis J.

2011-10-01

We introduce a mechanism which models the emergence of the universal properties of complex networks, such as scale independence, modularity and self-similarity, and unifies them under a scale-free organization beyond the link. This brings a new perspective on network organization where communities, instead of links, are the fundamental building blocks of complex systems. We show how our simple model can reproduce social and information networks by predicting their community structure and more importantly, how their nodes or communities are interconnected, often in a self-similar manner.

Advances in the U.S. Navy Non-hydrostatic Unified Model of the Atmosphere (NUMA): LES as a Stabilization Methodology for High-Order Spectral Elements in the Simulation of Deep Convection

NASA Astrophysics Data System (ADS)

Marras, Simone; Giraldo, Frank

2015-04-01

The prediction of extreme weather sufficiently ahead of its occurrence impacts society as a whole and coastal communities specifically (e.g. Hurricane Sandy that impacted the eastern seaboard of the U.S. in the fall of 2012). With the final goal of solving hurricanes at very high resolution and numerical accuracy, we have been developing the Non-hydrostatic Unified Model of the Atmosphere (NUMA) to solve the Euler and Navier-Stokes equations by arbitrary high-order element-based Galerkin methods on massively parallel computers. NUMA is a unified model with respect to the following criteria: (a) it is based on unified numerics in that element-based Galerkin methods allow the user to choose between continuous (spectral elements, CG) or discontinuous Galerkin (DG) methods and from a large spectrum of time integrators, (b) it is unified across scales in that it can solve flow in limited-area mode (flow in a box) or in global mode (flow on the sphere). NUMA is the dynamical core that powers the U.S. Naval Research Laboratory's next-generation global weather prediction system NEPTUNE (Navy's Environmental Prediction sysTem Utilizing the NUMA corE). Because the solution of the Euler equations by high order methods is prone to instabilities that must be damped in some way, we approach the problem of stabilization via an adaptive Large Eddy Simulation (LES) scheme meant to treat such instabilities by modeling the sub-grid scale features of the flow. The novelty of our effort lies in the extension to high order spectral elements for low Mach number stratified flows of a method that was originally designed for low order, adaptive finite elements in the high Mach number regime [1]. The Euler equations are regularized by means of a dynamically adaptive stress tensor that is proportional to the residual of the unperturbed equations. Its effect is close to none where the solution is sufficiently smooth, whereas it increases elsewhere, with a direct contribution to the stabilization of the otherwise oscillatory solution. As a first step toward the Large Eddy Simulation of a hurricane, we verify the model via a high-order and high resolution idealized simulation of deep convection on the sphere. References [1] M. Nazarov and J. Hoffman (2013) Residual-based artificial viscosity for simulation of turbulent compressible flow using adaptive finite element methods Int. J. Numer. Methods Fluids, 71:339-357

Dynamics of hydrophobic organic contaminants in the Baltic proper pelagial

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

Axelman, J.; Broman, D.; Naef, C.

Hydrophobic organic contaminants occur in different forms in natural water. Apart from being truly dissolved in water they partition into dissolved organic carbon (DOC) and particles of different sizes including pelagic bacteria, phytoplankton and zooplankton. The distribution between the different forms is dependent on carbon turnover rates in and transport between the different compartments and on the physical and chemical properties of the compound in focus. The water phase, the DOC-phase and two particle size fractions, 0.2--2pm and 2--20 pm representing the base of the pelagic food web, were analyzed for their content of PCBs and PAHs during summer andmore » winter conditions in the open sea in the Baltic proper. New methods for separating truly dissolved from DOC-bound compounds have been developed using a high capacity perfusion adsorbent and large scale gas sparging. The small particle size fraction was sampled using high volume tangential flow filtration. The possibility to separate between these four different compartments has given a more detailed picture of the short term dynamics of hydrophobic organic compounds in the important base of the pelagial food web.« less

Unraveling the Agglomeration Mechanism in Charged Block Copolymer and Surfactant Complexes

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

Borreguero, Jose M.; Pincus, Philip A.; Sumpter, Bobby G.

Here, we report a molecular dynamics simulation investigation of self-assembly and complex formation of charged-neutral double hydrophilic and hydrophobic-hydrophilic block copolymers (BCP) with oppositely charged surfactants. Furthermore, the structure of the surfactant micelles and the BCP aggregation on the micelle surface is systematically studied for five different BCP volume fractions that also mimics a reduction of the surfactant concentration. The local electrostatic interactions between the oppositely charged species encourage the formation of core-shell structures between the surfactant micelles where the surfactants form the cores and the charged blocks of the BCP form the corona. The emergent morphologies of these aggregatesmore » are contingent upon the nature of the BCP neutral blocks. The hydrophilic neutral blocks agglomerate with the micelles as hairy colloidal structures while the hydrophobic neutrals agglomerate in lamellar structures with the surfactant micelles. The distribution of counterion charges along the simulation box show a close-to-normal density distribution for the hydrophilic neutral blocks and a binodal distribution for hydrophobic neutral blocks. No specific surfactant concentration dependent scaling relation is observed as opposed to the simpler case of homo-polyelectrolytes.« less

Unraveling the Agglomeration Mechanism in Charged Block Copolymer and Surfactant Complexes

DOE PAGES

Borreguero, Jose M.; Pincus, Philip A.; Sumpter, Bobby G.; ...

2017-01-27

Here, we report a molecular dynamics simulation investigation of self-assembly and complex formation of charged-neutral double hydrophilic and hydrophobic-hydrophilic block copolymers (BCP) with oppositely charged surfactants. Furthermore, the structure of the surfactant micelles and the BCP aggregation on the micelle surface is systematically studied for five different BCP volume fractions that also mimics a reduction of the surfactant concentration. The local electrostatic interactions between the oppositely charged species encourage the formation of core-shell structures between the surfactant micelles where the surfactants form the cores and the charged blocks of the BCP form the corona. The emergent morphologies of these aggregatesmore » are contingent upon the nature of the BCP neutral blocks. The hydrophilic neutral blocks agglomerate with the micelles as hairy colloidal structures while the hydrophobic neutrals agglomerate in lamellar structures with the surfactant micelles. The distribution of counterion charges along the simulation box show a close-to-normal density distribution for the hydrophilic neutral blocks and a binodal distribution for hydrophobic neutral blocks. No specific surfactant concentration dependent scaling relation is observed as opposed to the simpler case of homo-polyelectrolytes.« less

Hydrophobic Collapse of Ubiquitin Generates Rapid Protein-Water Motions.

PubMed

Wirtz, Hanna; Schäfer, Sarah; Hoberg, Claudius; Reid, Korey M; Leitner, David M; Havenith, Martina

2018-06-04

We report time-resolved measurements of the coupled protein-water modes of solvated ubiquitin during protein folding. Kinetic terahertz absorption (KITA) spectroscopy serves as a label-free technique for monitoring large scale conformational changes and folding of proteins subsequent to a sudden T-jump. We report here KITA measurements at an unprecedented time resolution of 500 ns, a resolution 2 orders of magnitude better than those of any previous KITA measurements, which reveal the coupled ubiquitin-solvent dynamics even in the initial phase of hydrophobic collapse. Complementary equilibrium experiments and molecular simulations of ubiquitin solutions are performed to clarify non-equilibrium contributions and reveal the molecular picture upon a change in structure, respectively. On the basis of our results, we propose that in the case of ubiquitin a rapid (<500 ns) initial phase of the hydrophobic collapse from the elongated protein to a molten globule structure precedes secondary structure formation. We find that these very first steps, including large-amplitude changes within the unfolded manifold, are accompanied by a rapid (<500 ns) pronounced change of the coupled protein-solvent response. The KITA response upon secondary structure formation exhibits an opposite sign, which indicates a distinct effect on the solvent-exposed surface.

Simulation of self-assembly of polyzwitterions into vesicles

DOE PAGES

Mahalik, Jyoti P.; Muthukumar, Murugappan

2016-08-19

Using the Langevin dynamics method and a coarse-grained model, we have researched the formation of vesicles by hydrophobic polymers consisting of periodically placed zwitterion side groups in dilute salt-free aqueous solutions. The zwitterions, being permanent charge dipoles, provide long-range electrostatic correlations which are interfered by the conformational entropy of the polymer. Our simulations are geared towards gaining conceptual understanding in these correlated dipolar systems, where theoretical calculations are at present formidable. A competition between hydrophobic interactions and dipole-dipole interactions leads to a series of self-assembled structures. As the spacing d between the successive zwitterion side groups decreases, single chains undergomore » globule → disk → worm-like structures. We have calculated the Flory-Huggins χ parameter for these systems in terms of d and monitored the radius of gyration, hydrodynamic radius, spatial correlations among hydrophobic and dipole monomers, and dipole-dipole orientational correlation functions. During the subsequent stages of self-assembly, these structures lead to larger globules and vesicles as d is decreased up to a threshold value, below which no large scale morphology forms. Finally the vesicles form via a polynucleation mechanism whereby disk-like structures form first, followed by their subsequent merger.« less

Why genetic modification of lignin leads to low-recalcitrance biomass

DOE PAGES

Carmona, Christopher; Langan, Paul; Smith, Jeremy C.; ...

2014-11-11

Genetic modification of plants via down-regulation of cinnamyl alcohol dehydrogenase leads to incorporation of aldehyde groups in the lignin polymer. Moreover, the resulting lignocellulosic biomass has increased bioethanol yield. However, a molecular-scale explanation of this finding is currently lacking. We perform molecular dynamics simulation of the copolymer with hemicellulose of wild type and the genetically modified lignin, in aqueous solution. We find that the non-covalent association with hemicellulose of lignin containing aldehyde groups is reduced compared to the wild-type. This phase separation may increase the cell wall porosity in the mutant plants, thus explaining their easier deconstruction to biofuels. Themore » thermodynamic origin of the reduced lignin-hemicellulose association is found to be a more favorable self-interaction energy and less favorable interaction with hemicellulose for the mutant lignin. Furthermore, reduced hydration water density fluctuations are found for the mutant lignin, implying a more hydrophobic lignin surface. Our results provide a detailed description of how aldehyde incorporation makes lignin more hydrophobic and reduces its association with hemicellulose, thus suggesting that increased lignin hydrophobicity may be an optimal characteristic required for improved biofuel production.« less

Extended general relativity: Large-scale antigravity and short-scale gravity with ω=-1 from five-dimensional vacuum

NASA Astrophysics Data System (ADS)

Madriz Aguilar, José Edgar; Bellini, Mauricio

2009-08-01

Considering a five-dimensional (5D) Riemannian spacetime with a particular stationary Ricci-flat metric, we obtain in the framework of the induced matter theory an effective 4D static and spherically symmetric metric which give us ordinary gravitational solutions on small (planetary and astrophysical) scales, but repulsive (anti gravitational) forces on very large (cosmological) scales with ω=-1. Our approach is an unified manner to describe dark energy, dark matter and ordinary matter. We illustrate the theory with two examples, the solar system and the great attractor. From the geometrical point of view, these results follow from the assumption that exists a confining force that make possible that test particles move on a given 4D hypersurface.

Generic finite size scaling for discontinuous nonequilibrium phase transitions into absorbing states

NASA Astrophysics Data System (ADS)

de Oliveira, M. M.; da Luz, M. G. E.; Fiore, C. E.

2015-12-01

Based on quasistationary distribution ideas, a general finite size scaling theory is proposed for discontinuous nonequilibrium phase transitions into absorbing states. Analogously to the equilibrium case, we show that quantities such as response functions, cumulants, and equal area probability distributions all scale with the volume, thus allowing proper estimates for the thermodynamic limit. To illustrate these results, five very distinct lattice models displaying nonequilibrium transitions—to single and infinitely many absorbing states—are investigated. The innate difficulties in analyzing absorbing phase transitions are circumvented through quasistationary simulation methods. Our findings (allied to numerical studies in the literature) strongly point to a unifying discontinuous phase transition scaling behavior for equilibrium and this important class of nonequilibrium systems.

Evaluation of Unified Model Microphysics in High-resolution NWP Simulations Using Polarimetric Radar Observations

NASA Astrophysics Data System (ADS)

Johnson, Marcus; Jung, Youngsun; Dawson, Daniel; Supinie, Timothy; Xue, Ming; Park, Jongsook; Lee, Yong-Hee

2018-07-01

The UK Met Office Unified Model (UM) is employed by many weather forecasting agencies around the globe. This model is designed to run across spatial and time scales and known to produce skillful predictions for large-scale weather systems. However, the model has only recently begun running operationally at horizontal grid spacings of ˜1.5 km [e.g., at the UK Met Office and the Korea Meteorological Administration (KMA)]. As its microphysics scheme was originally designed and tuned for large-scale precipitation systems, we investigate the performance of UM microphysics to determine potential inherent biases or weaknesses. Two rainfall cases from the KMA forecasting system are considered in this study: a Changma (quasi-stationary) front, and Typhoon Sanba (2012). The UM output is compared to polarimetric radar observations in terms of simulated polarimetric radar variables. Results show that the UM generally underpredicts median reflectivity in stratiform rain, producing high reflectivity cores and precipitation gaps between them. This is partially due to the diagnostic rain intercept parameter formulation used in the one-moment microphysics scheme. Model drop size is generally both underand overpredicted compared to observations. UM frozen hydrometeors favor generic ice (crystals and snow) rather than graupel, which is reasonable for Changma and typhoon cases. The model performed best with the typhoon case in terms of simulated precipitation coverage.

Apathy in rapid eye movement sleep behaviour disorder is common and under-recognized.

PubMed

Barber, T R; Muhammed, K; Drew, D; Lawton, M; Crabbe, M; Rolinski, M; Quinnell, T; Zaiwalla, Z; Ben-Shlomo, Y; Husain, M; Hu, M T M

2018-03-01

Apathy is an important neuropsychiatric feature of Parkinson's disease (PD), which often emerges before the onset of motor symptoms. Patients with rapid eye movement sleep behaviour disorder (RBD) have a high probability of developing PD in future. Neuropsychiatric problems are common in RBD, but apathy has not previously been detailed in this key prodromal population. Eighty-eight patients with polysomnographically proven RBD, 65 patients with PD and 33 controls were assessed for apathy using the Lille Apathy Rating Scale. Cognition and depression were also quantified. The sensitivity of the Unified Parkinson's Disease Rating Scale screening questions for apathy and depression was calculated. A total of 46% of patients with RBD were apathetic, compared with 31% of patients with PD in our sample. Most patients with RBD with depression were apathetic but more than half of apathetic patients were not depressed. The sensitivity of the single Unified Parkinson's Disease Rating Scale screening question was only 33% for mild apathy and 50% for severe apathy. Apathy is common in RBD and is underestimated by a single self-report question. Recognition of apathy as a distinct neuropsychiatric feature in RBD could aid targeted treatment interventions and might contribute to the understanding of prodromal PD. © 2017 The Authors. European Journal of Neurology published by John Wiley & Sons Ltd on behalf of European Academy of Neurology.

Historical cadastral maps of Budapest: a key to understand the urban hidrology and geology of the city

NASA Astrophysics Data System (ADS)

Timár, G.; Mádl-Szőnyi, J.; Biszak, S.; Hídvégi, V.; Gábris, Gy.; Pulay, E.; Mindszenty, A.; Medzihradszky, Zs.; Izsák, É.; Rácz, T.

2009-04-01

The cadastral surveys of Budapest started in 1785 with the core of Pest and its surroundings, the eastern part of the twin cities. Other parts (the later discticts) of the city have been surveyed and high-scale maps of them issued in the first part of the 19th century. Systematic surveys were made and cadastral sheet series were compiled in 1871 and 1872, separately in Buda and Pest (the city parts in the western and eastern bank of the Danube). The scale of these sheets were 1:720. The city has been unified in 1873 and shortly after it a unified cadastral series has been issued in 1878, which was the very first map in Hungary in metric system. Overview cadastral maps in scale of 1:5000 have been issued later in 1895, 1908 and 1937, respectively. The early cadastral maps show the near natural watercourse network of Budapest in striking details. The old creeks were later filled and replaced by the artificial city drainage. Natural pools and contemporary lakes were mapped in the plains of Pest and the old water sources were displayed in detail in the Buda Hills. These datasets to be presented in the poster, are important basic data for the urban geologist. Moreover, in some cases, they provide explanations to hydrological „events" occurring in association with the new underground constructions in Budapest.

On the contributions of astroparticle physics to cosmology

NASA Astrophysics Data System (ADS)

Falkenburg, Brigitte

2014-05-01

Studying astroparticle physics sheds new light on scientific explanation and on the ways in which cosmology is empirically underdetermined or not. Astroparticle physics extends the empirical domain of cosmology from purely astronomical data to "multi-messenger astrophysics", i.e., measurements of all kinds of cosmic rays including very high energetic gamma rays, neutrinos, and charged particles. My paper investigates the ways in which these measurements contribute to cosmology and compares them with philosophical views about scientific explanation, the relation between theory and data, and scientific realism. The "standard models" of cosmology and particle physics lack of unified foundations. Both are "piecemeal physics" in Cartwright's sense, but contrary to her metaphysics of a "dappled world" the work in both fields of research aims at unification. Cosmology proceeds "top-down", from models to data and from large scale to small-scale structures of the universe. Astroparticle physics proceeds "bottom-up", from data taking to models and from subatomic particles to large-scale structures of the universe. In order to reconstruct the causal stories of cosmic rays and the nature of their sources, several pragmatic unifying strategies are employed. Standard views about scientific explanation and scientific realism do not cope with these "bottom-up" strategies and the way in which they contribute to cosmology. In addition it has to be noted that the shift to "multi-messenger astrophysics" transforms the relation between cosmological theory and astrophysical data in a mutually holistic way.

Mechanics of a granular skin

NASA Astrophysics Data System (ADS)

Karmakar, Somnath; Sane, Anit; Bhattacharya, S.; Ghosh, Shankar

2017-04-01

Magic sand, a hydrophobic toy granular material, is widely used in popular science instructions because of its nonintuitive mechanical properties. A detailed study of the failure of an underwater column of magic sand shows that these properties can be traced to a single phenomenon: the system self-generates a cohesive skin that encapsulates the material inside. The skin, consisting of pinned air-water-grain interfaces, shows multiscale mechanical properties: they range from contact-line dynamics in the intragrain roughness scale, to plastic flow at the grain scale, all the way to sample-scale mechanical responses. With decreasing rigidity of the skin, the failure mode transforms from brittle to ductile (both of which are collective in nature) to a complete disintegration at the single-grain scale.

Effects of Ai Chi on balance, quality of life, functional mobility, and motor impairment in patients with Parkinson's disease^.

PubMed

Kurt, Emine Eda; Büyükturan, Buket; Büyükturan, Öznur; Erdem, Hatice Rana; Tuncay, Figen

2018-04-01

In this study, we aimed to investigate effects of Ai Chi on balance, functional mobility, health-related quality of life, and motor impairment in patients with Parkinson's disease. This study was conducted as an open-label randomized controlled trial (ISRCTN26292510) with repeated measures. Forty patients with Parkinson's disease stages 2 to 3 according to the Hoehn and Yahr Scale were randomly allocated to either an Ai Chi exercise group or a land-based exercise control group for 5 weeks. Balance was measured using the Biodex-3,1 and the Berg Balance Scale. Functional mobility was evaluated using the Timed Up and Go Test. Additionally, health-related quality of life and motor activity were assessed with the Parkinson's Disease Questionnaire-39 and the Unified Parkinson's Disease Rating Scale-III. Although patients in both groups showed significant improvement in all outcome variables, improvement of dynamic balance was significantly greater in the Ai Chi group (p < 0.001), Berg Balance Scale (p < 0.001), Timed Up and Go Test (p = 0.002), Parkinson's Disease Questionnaire-39 (p < 0.001), Unified Parkinson's Disease Rating Scale-III (p < 0.001). Our results suggest that an Ai Chi exercise program improves balance, mobility, motor ability, and quality of life. In addition, Ai Chi exercise was more effective as an intervention than land-based exercise in patients with mild to moderate Parkinson's disease. Implications for rehabilitation Ai Chi exercises (aquatic exercises) may help improve balance, functional mobility, health-related quality of life, and motor ability in patients with mild to moderate Parkinson's disease more efficiently than similar land-based exercises. Ai Chi exercises should be considered as a rehabilitation option for treatment of patients with mild or moderate Parkinson's disease.

A unified bond theory, probabilistic meso-scale modeling, and experimental validation of deformed steel rebar in normal strength concrete

NASA Astrophysics Data System (ADS)

Wu, Chenglin

Bond between deformed rebar and concrete is affected by rebar deformation pattern, concrete properties, concrete confinement, and rebar-concrete interfacial properties. Two distinct groups of bond models were traditionally developed based on the dominant effects of concrete splitting and near-interface shear-off failures. Their accuracy highly depended upon the test data sets selected in analysis and calibration. In this study, a unified bond model is proposed and developed based on an analogy to the indentation problem around the rib front of deformed rebar. This mechanics-based model can take into account the combined effect of concrete splitting and interface shear-off failures, resulting in average bond strengths for all practical scenarios. To understand the fracture process associated with bond failure, a probabilistic meso-scale model of concrete is proposed and its sensitivity to interface and confinement strengths are investigated. Both the mechanical and finite element models are validated with the available test data sets and are superior to existing models in prediction of average bond strength (< 6% error) and crack spacing (< 6% error). The validated bond model is applied to derive various interrelations among concrete crushing, concrete splitting, interfacial behavior, and the rib spacing-to-height ratio of deformed rebar. It can accurately predict the transition of failure modes from concrete splitting to rebar pullout and predict the effect of rebar surface characteristics as the rib spacing-to-height ratio increases. Based on the unified theory, a global bond model is proposed and developed by introducing bond-slip laws, and validated with testing of concrete beams with spliced reinforcement, achieving a load capacity prediction error of less than 26%. The optimal rebar parameters and concrete cover in structural designs can be derived from this study.

Dynamics of two-dimensional monolayer water confined in hydrophobic and charged environments.

PubMed

Kumar, Pradeep; Han, Sungho

2012-09-21

We perform molecular dynamics simulations to study the effect of charged surfaces on the intermediate and long time dynamics of water in nanoconfinements. Here, we use the transferable interaction potential with five points (TIP5P) model of a water molecule confined in both hydrophobic and charged surfaces. For a single molecular layer of water between the surfaces, we find that the temperature dependence of the lateral diffusion constant of water up to very high temperatures remains Arrhenius with a high activation energy. In case of charged surfaces, however, the dynamics of water in the intermediate time regime is drastically modified presumably due to the transient coupling of dipoles of water molecules with electric field fluctuations induced by charges on the confining surfaces. Specifically, the lateral mean square displacements display a distinct super-diffusive behavior at intermediate time scale, defined as the time scale between ballistic and diffusive regimes. This change in the intermediate time-scale dynamics in the charged confinement leads to the enhancement of long-time dynamics as reflected in increasing diffusion constant. We introduce a simple model for a possible explanation of the super-diffusive behavior and find it to be in good agreement with our simulation results. Furthermore, we find that confinement and the surface polarity enhance the low frequency vibration in confinement compared to bulk water. By introducing a new effective length scale of coupling between translational and orientational motions, we find that the length scale increases with the increasing strength of the surface polarity. Further, we calculate the correlation between the diffusion constant and the excess entropy and find a disordering effect of polar surfaces on the structure of water. Finally, we find that the empirical relation between the diffusion constant and the excess entropy holds for a monolayer of water in nanoconfinement.

The evaluation and development of the Met Office Unified Model using surface and space borne radar.

NASA Astrophysics Data System (ADS)

Petch, J.

2012-12-01

The Met Office Unified Model is used for the prediction of weather and climate on time scales of hours through to centuries. Therefore, the parametrizations in that model need to work on weather and climate timescale, and with grid-lengths from hundres of meters through to several hundred kilometres. Focusing on the development of the cloud and radiation schemes I will discuss how we are using ground-based remote-sensing observations from Chilbolton (England) and a combination of Cloudsat and Calipso data to evaluate and improve the performance of the model. I will show how the prediction of the clouds has improved since the AR5 version of the model and how we have developed an improved cloud generator to rebresent the sub-grid variability of clouds for radiative transfer.

Unified presentation of four fundamental inequalities

NASA Astrophysics Data System (ADS)

Lajzerowicz, Joseph; Lehoucq, Roland; Graner, François

2018-03-01

We suggest an unified presentation to teach fundamental constants to graduate students, by introducing four lower limits to observed phenomena. The reduced Planck constant ℏ is the lowest classically definable action. The inverse of invariant speed, s, is the lowest observable slowness. The Planck time, {t}{{P}}, is the lowest observable time scale. The Boltzmann constant, k, determines the lowest coherent degree of freedom; we recall an Einstein criterion on the fluctuations of small thermal systems and show that it has far-reaching implications, such as demonstrating the relations between critical exponents. Each of these four fundamental limits enters in an inequality, which marks a horizon of the Universe we can perceive. This compact presentation can resolve some difficulties encountered when trying to defining the epistemologic status of these constants, and emphasizes their useful role in shaping our intuitive vision of the Universe.

Students' Conceptions of Selected Science, Technology and Society Issues: An Exploratory Multidimensional Scaling Study.

ERIC Educational Resources Information Center

Thirunarayanan, M. O.

The purpose of this study was to explore students' conceptions of 31 selected science, technology, and society issues. Differences in such conceptions across different grade-levels and among males and females also were examined. A total of 138 males and females enrolled in grades five through eleven in a unified school district, and in…

Effects of Two Scientific Inquiry Professional Development Interventions on Teaching Practice

ERIC Educational Resources Information Center

Grigg, Jeffrey; Kelly, Kimberle A.; Gamoran, Adam; Borman, Geoffrey D.

2013-01-01

In this article, we examine classroom observations from a 3-year large-scale randomized trial in the Los Angeles Unified School District (LAUSD) to investigate the extent to which a professional development initiative in inquiry science influenced teaching practices in in 4th and 5th grade classrooms in 73 schools. During the course of the study,…

Development and Validation of Big Four Personality Scales for the Schedule for Nonadaptive and Adaptive Personality-Second Edition (SNAP-2)

ERIC Educational Resources Information Center

Calabrese, William R.; Rudick, Monica M.; Simms, Leonard J.; Clark, Lee Anna

2012-01-01

Recently, integrative, hierarchical models of personality and personality disorder (PD)--such as the Big Three, Big Four, and Big Five trait models--have gained support as a unifying dimensional framework for describing PD. However, no measures to date can simultaneously represent each of these potentially interesting levels of the personality…

Universal Batch Steganalysis

DTIC Science & Technology

2014-06-01

in large-scale datasets such as might be obtained by monitoring a corporate network or social network. Identifying guilty actors, rather than payload...by monitoring a corporate network or social network. Identifying guilty actors, rather than payload-carrying objects, is entirely novel in steganalysis...implementation using Compute Unified Device Architecture (CUDA) on NVIDIA graphics cards. The key to good performance is to combine computations so that

Pan-European Grading Scales: Lessons from National Systems and the ECTS. The Bologna Process: Retrospect and Prospects

ERIC Educational Resources Information Center

Karran, Terence

2005-01-01

This article assesses the impact of the Bologna Process on the grading schemes of EU member countries. In light of some problems regarding the implementation of the European Credit Transfer system (ECTS), the author proposes further reforms and offers some elements of a unified grading system for European higher education. The author explores the…

Unifying research on the fragmentation of terrestrial and aquatic habitats: patches, connectivity and the matrix in riverscapes

USGS Publications Warehouse

Eros, Tibor; Grant, Evan H. Campbell

2015-01-01

Fragmentation of habitats is a critical issue in the conservation and management of stream networks across spatial scales. Although the effects of individual barriers (e.g. dams) are well documented, we argue that a more comprehensive patch–matrix landscape model will improve our understanding of fragmentation effects and improve management in riverscapes.

A Unified Data-Driven Approach for Programming In Situ Analysis and Visualization

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

Aiken, Alex

The placement and movement of data is becoming the key limiting factor on both performance and energy efficiency of high performance computations. As systems generate more data, it is becoming increasingly difficult to actually move that data elsewhere for post-processing, as the rate of improvements in supporting I/O infrastructure is not keeping pace. Together, these trends are creating a shift in how we think about exascale computations, from a viewpoint that focuses on FLOPS to one that focuses on data and data-centric operations as fundamental to the reasoning about, and optimization of, scientific workflows on extreme-scale architectures. The overarching goalmore » of our effort was the study of a unified data-driven approach for programming applications and in situ analysis and visualization. Our work was to understand the interplay between data-centric programming model requirements at extreme-scale and the overall impact of those requirements on the design, capabilities, flexibility, and implementation details for both applications and the supporting in situ infrastructure. In this context, we made many improvements to the Legion programming system (one of the leading data-centric models today) and demonstrated in situ analyses on real application codes using these improvements.« less

Improvement in quality of life and sexual functioning in a comorbid sample after the unified protocol transdiagnostic group treatment.

PubMed

de Ornelas Maia, Ana Claudia Corrêa; Sanford, Jenny; Boettcher, Hannah; Nardi, Antonio E; Barlow, David

2017-10-01

Patients with multiple mental disorders often experience sexual dysfunction and reduced quality of life. The unified protocol (UP) is a transdiagnostic treatment for emotional disorders that has the potential to improve quality of life and sexual functioning via improved emotion management. The present study evaluates changes in quality of life and sexual functioning in a highly comorbid sample treated with the UP in a group format. Forty-eight patients were randomly assigned to either a UP active-treatment group or a medication-only control group. Treatment was delivered in 14 sessions over the course of 4 months. Symptoms of anxiety and depression were assessed using the Beck Anxiety Inventory and Beck Depression Inventory. Sexual functioning was assessed by the Arizona Sexual Experience Scale (ASEX), and quality of life was assessed by the World Health Organization Quality of Life-BREF scale (WHOQOL-BREF). Quality of life, anxiety and depression all significantly improved among participants treated with the UP. Some improvement in sexual functioning was also noted. The results support the efficacy of the UP in improving quality of life and sexual functioning in comorbid patients. Copyright © 2017 Elsevier Ltd. All rights reserved.

A Goddard Multi-Scale Modeling System with Unified Physics

NASA Technical Reports Server (NTRS)

Tao, Wei-Kuo

2010-01-01

A multi-scale modeling system with unified physics has been developed at NASA Goddard Space Flight Center (GSFC). The system consists of an MMF, the coupled NASA Goddard finite-volume GCM (fvGCM) and Goddard Cumulus Ensemble model (GCE, a CRM); the state-of-the-art Weather Research and Forecasting model (WRF) and the stand alone GCE. These models can share the same microphysical schemes, radiation (including explicitly calculated cloud optical properties), and surface models that have been developed, improved and tested for different environments. In this talk, I will present: (1) A brief review on GCE model and its applications on the impact of the aerosol on deep precipitation processes, (2) The Goddard MMF and the major difference between two existing MMFs (CSU MMF and Goddard MMF), and preliminary results (the comparison with traditional GCMs), and (3) A discussion on the Goddard WRF version (its developments and applications). We are also performing the inline tracer calculation to comprehend the physical processes (i.e., boundary layer and each quadrant in the boundary layer) related to the development and structure of hurricanes and mesoscale convective systems. In addition, high - resolution (spatial. 2km, and temporal, I minute) visualization showing the model results will be presented.

Interpretation of lunar and planetary electromagnetic scattering using the full wave solutions

NASA Technical Reports Server (NTRS)

Bahar, E.; Haugland, M.

1993-01-01

Bistatic radar experiments carried out during the Apollo 14, 15, and 16 missions provide a very useful data set with which to compare theoretical models and experimental data. Vesecky, et al. report that their model for near grazing angles compares favorably with experimental data. However, for angles of incidence around 80 degrees, all the analytical models considered by Vesecky, et al. predict values for the quasi-specular cross sections that are about half the corresponding values taken from the Apollo 16 data. In this work, questions raised by this discrepancy between the reported analytical and experimental results are addressed. The unified full wave solutions are shown to be in good agreement with the bistatic radar taken during Apollo 14 and 16 missions. Using the full wave approach, the quasi-specular contributions to the scattered field from the large scale surface roughness as well as the diffuse Bragg-like scattering from the small scale surface roughness are accounted for in a unified self-consistent manner. Since the full wave computer codes for the scattering cross sections contain ground truth data only, it is shown how it can be reliably used to predict the rough surface parameters of planets based on the measured data.

Short-Term Results in Evaluating a Gingiva-Adhesive Hydrophobic-Chlorhexidine-Gel for Chronic Periodontitis

PubMed Central

SARBU, CIPRIAN; RUSU, DARIAN; CĂLNICEANU, HORIA; KASAJ, ADRIAN; PETRUTIU, STEFAN ADRIAN; ROMAN, ALEXANDRA; SOANCĂ, ANDRADA; PICOȘ, ALINA; STRATUL, STEFAN IOAN; JENTSCH, HOLGER

2014-01-01

Background and Aims: Oral mucosa and interproximal spaces of the teeth could favor the colonization of periodontopathogenic bacteria, which could be targeted by chemical antiplaque agents such as chlorhexidine, present in different oral hygiene products, thus improving the control of biofilm growth and delaying microbial accumulation. The study aimed to evaluate whether the use of a hydrophobic gel with good gingival adhesion for 14 days after the scaling and root planing of patients with chronic periodontitis would improve the treatment outcome, when compared with the use of a regular hydrophyllic gel. Material and Methods: Patients with moderate disease were included in two study groups. At baseline and 3 months after the treatment the following parameters were recorded: pocket depth, Approximal Plaque Index, Modified Gingival Index, Simplified Oral Hygiene Index, bleeding on probing. Patients received scaling and root planing in two sessions at 24 hours interval. After the treatment, patients in the test group applied the hydrophobic adhesive chlorhexidine gel once a day, every other day, while in the control group the gel was used twice daily. Results: Both treatments resulted in significant improvement in all clinical indices, except Approximal Plaque Index, which deteriorated significantly in both groups. Three months after mechanical treatment, the mean probing depth changed in the test group from 4.16±0.45 mm to 2.80±0.42 mm, and in the control group from 4.16±0.30 to 2.69±0.19. Conclusions: Both adjunctive anti-infective therapies induced clinical improvement 3 months from baseline. The differences between the two treatments were not statistically significant. PMID:26528022

CROSS-DISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY: Statistical interior properties of globular proteins

NASA Astrophysics Data System (ADS)

Jiang, Zhou-Ting; Zhang, Lin-Xi; Sun, Ting-Ting; Wu, Tai-Quan

2009-10-01

The character of forming long-range contacts affects the three-dimensional structure of globular proteins deeply. As the different ability to form long-range contacts between 20 types of amino acids and 4 categories of globular proteins, the statistical properties are thoroughly discussed in this paper. Two parameters NC and ND are defined to confine the valid residues in detail. The relationship between hydrophobicity scales and valid residue percentage of each amino acid is given in the present work and the linear functions are shown in our statistical results. It is concluded that the hydrophobicity scale defined by chemical derivatives of the amino acids and nonpolar phase of large unilamellar vesicle membranes is the most effective technique to characterise the hydrophobic behavior of amino acid residues. Meanwhile, residue percentage Pi and sequential residue length Li of a certain protein i are calculated under different conditions. The statistical results show that the average value of Pi as well as Li of all-α proteins has a minimum among these 4 classes of globular proteins, indicating that all-α proteins are hardly capable of forming long-range contacts one by one along their linear amino acid sequences. All-β proteins have a higher tendency to construct long-range contacts along their primary sequences related to the secondary configurations, i.e. parallel and anti-parallel configurations of β sheets. The investigation of the interior properties of globular proteins give us the connection between the three-dimensional structure and its primary sequence data or secondary configurations, and help us to understand the structure of protein and its folding process well.

Superhydrophobic alumina surface based on stearic acid modification

NASA Astrophysics Data System (ADS)

Feng, Libang; Zhang, Hongxia; Mao, Pengzhi; Wang, Yanping; Ge, Yang

2011-02-01

A novel superhydrophobic alumina surface is fabricated by grafting stearic acid layer onto the porous and roughened aluminum film. The chemical and phase structure, morphology, and the chemical state of the atoms at the superhydrophobic surface were investigated by techniques as FTIR, XRD, FE-SEM, and XPS, respectively. Results show that a super water-repellent surface with a contact angle of 154.2° is generated. The superhydrophobic alumina surface takes on an uneven flowerlike structure with many nanometer-scale hollows distribute in the nipple-shaped protrusions, and which is composed of boehmite crystal and γ-Al2O3. Furthermore, the roughened and porous alumina surface is coated with a layer of hydrophobic alkyl chains which come from stearic acid molecules. Therefore, both the roughened structure and the hydrophobic layer endue the alumina surface with the superhydrophobic behavior.

Facile synthesis of flexible macroporous polypropylene sponges for separation of oil and water

PubMed Central

Wang, Guowei; Uyama, Hiroshi

2016-01-01

Oil spill disasters always occur accidentally, accompanied by the release of plenty of crude oil that could spread quickly over a wide area, creating enormous damage to the fragile marine ecological system. Therefore, the facile large-scale synthesis of hydrophobic three-dimensional (3-D) porous sorbents from low cost raw materials is in urgent demand. In this study, we report the facile template-free synthesis of polypropylene (PP) sponge by using a thermally-induced phase separation (TIPS) technique. The obtained sponge showed macroporous structure, excellent mechanical property, high hydrophobicity, and superoleophilicity. Oil could be separated from an oil/water mixture by simple immersing the sponge into the mixture and subsequent squeezing the sponge. All of these features make this sponge the most promising oil sorbent that will replace commercial non-woven PP fabrics. PMID:26880297

Motifs for molecular recognition exploiting hydrophobic enclosure in protein-ligand binding.

PubMed

Young, Tom; Abel, Robert; Kim, Byungchan; Berne, Bruce J; Friesner, Richard A

2007-01-16

The thermodynamic properties and phase behavior of water in confined regions can vary significantly from that observed in the bulk. This is particularly true for systems in which the confinement is on the molecular-length scale. In this study, we use molecular dynamics simulations and a powerful solvent analysis technique based on inhomogenous solvation theory to investigate the properties of water molecules that solvate the confined regions of protein active sites. Our simulations and analysis indicate that the solvation of protein active sites that are characterized by hydrophobic enclosure and correlated hydrogen bonds induce atypical entropic and enthalpic penalties of hydration. These penalties apparently stabilize the protein-ligand complex with respect to the independently solvated ligand and protein, which leads to enhanced binding affinities. Our analysis elucidates several challenging cases, including the super affinity of the streptavidin-biotin system.

Mass scale of vectorlike matter and superpartners from IR fixed point predictions of gauge and top Yukawa couplings

NASA Astrophysics Data System (ADS)

Dermíšek, Radovan; McGinnis, Navin

2018-03-01

We use the IR fixed point predictions for gauge couplings and the top Yukawa coupling in the minimal supersymmetric model (MSSM) extended with vectorlike families to infer the scale of vectorlike matter and superpartners. We quote results for several extensions of the MSSM and present results in detail for the MSSM extended with one complete vectorlike family. We find that for a unified gauge coupling αG>0.3 vectorlike matter or superpartners are expected within 1.7 TeV (2.5 TeV) based on all three gauge couplings being simultaneously within 1.5% (5%) from observed values. This range extends to about 4 TeV for αG>0.2 . We also find that in the scenario with two additional large Yukawa couplings of vectorlike quarks the IR fixed point value of the top Yukawa coupling independently points to a multi-TeV range for vectorlike matter and superpartners. Assuming a universal value for all large Yukawa couplings at the grand unified theory scale, the measured top quark mass can be obtained from the IR fixed point for tan β ≃4 . The range expands to any tan β >3 for significant departures from the universality assumption. Considering that the Higgs boson mass also points to a multi-TeV range for superpartners in the MSSM, adding a complete vectorlike family at the same scale provides a compelling scenario where the values of gauge couplings and the top quark mass are understood as a consequence of the particle content of the model.

Generation and delivery device for ozone gas

NASA Technical Reports Server (NTRS)

Andrews, Craig C. (Inventor); Murphy, Oliver J. (Inventor)

2002-01-01

The present invention provides an ozone generation and delivery system that lends itself to small scale applications and requires very low maintenance. The system preferably includes an anode reservoir and a cathode phase separator each having a hydrophobic membrane to allow phase separation of produced gases from water. The hydrogen gas, ozone gas and water containing ozone may be delivered under pressure.

A novel method to fabricate silicon tubular gratings with broadband antireflection and super-hydrophobicity.

PubMed

Gao, Yang; Shi, Tielin; Tan, Xianhua; Liao, Guanglan

2014-06-01

We have developed a novel method to fabricate micro/nano structure based on the coherent diffraction lithography, and acquired periodic silicon tubular gratings with deep nano-scale tapered profiles at the top part. The optical properties of these tubular gratings were similar to an effective gradient-index antireflective surface, resulting in a broadband antireflective combining super-hydrophobic behavior. The mechanism of the method was simulated by rigorous coupled wave analysis algorithms. Then coherent diffraction lithography by use of suitable mask, in which periodic micro-scale circular opaque patters were distributed, was realized on the traditional aligner. Due to coherent diffraction, we obtained enough light intensity for photoresist exposure under the center of the opaque area in the mask together with transparent areas. The tapered line profiles and hollow photoresist gratings over large areas could be fabricated on the silicon wafer after development. The dry etching process was carried out, and high aspect ratio silicon tubular gratings with deep tapered profiles at the top were fabricated. The optical property and wettability of the structure were verified, proving that the proposed method and obtained micro/nano structure provide application potential in the future.

High-throughput screening of chromatographic separations: II. Hydrophobic interaction.

PubMed

Kramarczyk, Jack F; Kelley, Brian D; Coffman, Jonathan L

2008-07-01

A high-throughput screen (HTS) was developed to evaluate the selectivity of various hydrophobic interaction chromatography (HIC) resins for separating a mAb from aggregate species. Prior to the resin screen, the solubility of the protein was assessed to determine the allowable HIC operating region by examining 384 combinations of pH, salt, and protein concentration. The resin screen then incorporated 480 batch-binding and elution conditions with eight HIC resins in combination with six salts. The results from the screen were reproducible, and demonstrated quantitative recovery of the mAb and aggregate. The translation of the HTS batch-binding data to lab-scale chromatography columns was tested for four conditions spanning the range of product binding and selectivity. After accounting for the higher number of theoretical plates in the columns, the purity and recovery of the lab-scale column runs agreed with the HTS results demonstrating the predictive power of the filterplate system. The HTS data were further analyzed by the calculation of pertinent thermodynamic parameters such as the partition coefficient, K(P), and the separation factor, alpha. The separation factor was used to rank the purification capabilities of the resin and salt conditions explored. (c) 2008 Wiley Periodicals, Inc.

Laboratory-scale bioremediation of oil-contaminated soil of Kuwait with soil amendment materials.

PubMed

Cho, B H; Chino, H; Tsuji, H; Kunito, T; Nagaoka, K; Otsuka, S; Yamashita, K; Matsumoto, S; Oyaizu, H

1997-10-01

A huge amount of oil-contaminated soil remains unremediated in the Kuwait desert. The contaminated oil has the potentiality to cause pollution of underground water and to effect the health of people in the neighborhood. In this study, laboratory scale bioremediation experiments were carried out. Hyponex (Hyponex, Inc.) and bark manure were added as basic nutrients for microorganisms, and twelve kinds of materials (baked diatomite, microporous glass, coconut charcoal, an oil-decomposing bacterial mixture (Formula X from Oppenheimer, Inc.), and eight kinds of surfactants) were applied to accelerate the biodegradation of oil hydrocarbons. 15% to 33% of the contaminated oil was decomposed during 43 weeks' incubation. Among the materials tested, coconut charcoal enhanced the biodegradation. On the contrary, the addition of an oil-decomposing bacterial mixture impeded the biodegradation. The effects of the other materials were very slight. The toxicity of the biodegraded compounds was estimated by the Ames test and the tea pollen tube growth test. Both of the hydrophobic (dichloromethane extracts) and hydrophilic (methanol extracts) fractions showed a very slight toxicity in the Ames test. In the tea pollen tube growth test, the hydrophobic fraction was not toxic and enhanced the growth of pollen tubes.

Formation of Micro-Scale Gas Pockets From Underwater Wall Orifices

NASA Astrophysics Data System (ADS)

Pereira, Francisco A.; Gharib, Morteza

2012-11-01

Our experiments examine the formation of micro-scale gas pockets from orifices on walls with hydrophilic and hydrophobic wetting properties. Bubble injection is operated in a liquid at rest at constant flow rate and in a quasi-static regime, and the mechanism of bubble growth is investigated through high speed recordings. The growth dynamics is studied in terms of orifice size, surface wetting properties and buoyancy sign. The bubble formation is characterized by an explosive growth, with a pressure wave that causes the bubble to take highly transient shapes in its very initial stages, before stabilizing as a sphere and growing at a relatively slow rate. In case of positive buoyancy, the bubble elongates with the formation of a neck before detaching from the wall. When buoyancy acts towards the wall, the bubble attaches to the wall and expands laterally with a moving contact line. In presence of hydrophobic surfaces, the bubble attaches immediately to the wall irrespective of buoyancy direction and takes a hemispherical shape, expanding radially along the surface. A force balance is outlined to explain the different figures. The work was performed by FAP while on leave from CNR-INSEAN, and is supported by the Office of Naval Research (ONR).

Hydrophobicity of 43 potting media: Its implications for raising seedlings in revegetation programs

NASA Astrophysics Data System (ADS)

Gautam, Resham; Ashwath, Nanjappa

2012-04-01

SummaryThe practice of using nursery-raised seedlings is becoming popular in revegetation programs, as this will allow rapid establishment of plants. However, this practice often results in low survival of seedlings in the field, especially in the tropics under rain fed conditions. Part of this can be attributed to hydrophobicity of the media being used in raising the seedlings. Hydrophobicity is the property of potting media which make the media not able to readily absorb water from the surrounding soil once the media dry out. Thus, 41 commercially available potting media and media components and two soil samples (Control) were assessed for hydrophobicity at different moisture levels via Water Droplet Penetration Test (WDPT). At the driest state (oven dried samples), the tested media were classified into five hydrophobicity classes, viz., extremely hydrophobic (WDP time >3600 s, 28% of the tested media), severely hydrophobic (WDP time 600-3600 s, 35%), strongly hydrophobic (WDP time 60-600 s, 21%), slightly hydrophobic (WDP time 5-60 s, 12%) and non-hydrophobic (WDP time <5 s, 5%). The test showed that hydrophobicity decreased with an increase in moisture content of the media. For example, when samples were oven dried, 63% of the media were found severely to extremely hydrophobic whereas only 14% of the media remained in these categories when moisture content increased to 15%. Significant (P < 0.05) negative correlation was observed between hydrophobicity and pH (R2 = 0.92), and hydrophobicity and water holding capacity (P < 0.05) of the media (R2 = 0.89). However, no significant correlation was observed between hydrophobicity to electrical conductivity of the media (R2 = 0.03). The media wettability (ratio of hydrophilic and hydrophobic functional group of organic matter) as determined by FTIR spectroscopy was significantly (P < 0.001) higher in non-hydrophobic media than in hydrophobic media. Most Probable Number (MPN) adapted from a "Sheen Screen" method suggested that the number of wax degrading bacteria were similar amongst the non-hydrophobic and hydrophobic media. This indicates that the bacterial number may not be an important factor for breaking down hydrophobicity but most likely it is the bacterial activity that plays an important role in this process. Since the majority of the tested potting media were hydrophobic in nature (under dry conditions), and hydrophobicity affects survival of seedlings in the field, we recommend testing of potting media for hydrophobicity as a complimentary requirement of the Australian Standards. Studies should also be undertaken to identify the constituents of potting media that are responsible for imparting hydrophobicity to the media, and to identify treatments (e.g., lime or detergents or surfactants) that would help minimise hydrophobicity in the potting media.

Unification of small and large time scales for biological evolution: deviations from power law.

PubMed

Chowdhury, Debashish; Stauffer, Dietrich; Kunwar, Ambarish

2003-02-14

We develop a unified model that describes both "micro" and "macro" evolutions within a single theoretical framework. The ecosystem is described as a dynamic network; the population dynamics at each node of this network describes the "microevolution" over ecological time scales (i.e., birth, ageing, and natural death of individual organisms), while the appearance of new nodes, the slow changes of the links, and the disappearance of existing nodes accounts for the "macroevolution" over geological time scales (i.e., the origination, evolution, and extinction of species). In contrast to several earlier claims in the literature, we observe strong deviations from power law in the regime of long lifetimes.

A general approach to double-moment normalization of drop size distributions

NASA Astrophysics Data System (ADS)

Lee, G. W.; Sempere-Torres, D.; Uijlenhoet, R.; Zawadzki, I.

2003-04-01

Normalization of drop size distributions (DSDs) is re-examined here. First, we present an extension of scaling normalization using one moment of the DSD as a parameter (as introduced by Sempere-Torres et al, 1994) to a scaling normalization using two moments as parameters of the normalization. It is shown that the normalization of Testud et al. (2001) is a particular case of the two-moment scaling normalization. Thus, a unified vision of the question of DSDs normalization and a good model representation of DSDs is given. Data analysis shows that from the point of view of moment estimation least square regression is slightly more effective than moment estimation from the normalized average DSD.

Maximal sfermion flavour violation in super-GUTs

DOE PAGES

Ellis, John; Olive, Keith A.; Velasco-Sevilla, Liliana

2016-10-20

We consider supersymmetric grand unified theories with soft supersymmetry-breaking scalar masses m 0 specified above the GUT scale (super-GUTs) and patterns of Yukawa couplings motivated by upper limits on flavour-changing interactions beyond the Standard Model. If the scalar masses are smaller than the gaugino masses m 1/2, as is expected in no-scale models, the dominant effects of renormalisation between the input scale and the GUT scale are generally expected to be those due to the gauge couplings, which are proportional to m 1/2 and generation independent. In this case, the input scalar masses m 0 may violate flavour maximally, amore » scenario we call MaxSFV, and there is no supersymmetric flavour problem. As a result, we illustrate this possibility within various specific super-GUT scenarios that are deformations of no-scale gravity« less

Scale Space for Camera Invariant Features.

PubMed

Puig, Luis; Guerrero, José J; Daniilidis, Kostas

2014-09-01

In this paper we propose a new approach to compute the scale space of any central projection system, such as catadioptric, fisheye or conventional cameras. Since these systems can be explained using a unified model, the single parameter that defines each type of system is used to automatically compute the corresponding Riemannian metric. This metric, is combined with the partial differential equations framework on manifolds, allows us to compute the Laplace-Beltrami (LB) operator, enabling the computation of the scale space of any central projection system. Scale space is essential for the intrinsic scale selection and neighborhood description in features like SIFT. We perform experiments with synthetic and real images to validate the generalization of our approach to any central projection system. We compare our approach with the best-existing methods showing competitive results in all type of cameras: catadioptric, fisheye, and perspective.

Conceptual boundaries and distances: Students' and experts' concepts of the scale of scientific phenomena

NASA Astrophysics Data System (ADS)

Tretter, Thomas R.; Jones, M. Gail; Andre, Thomas; Negishi, Atsuko; Minogue, James

2006-03-01

To reduce curricular fragmentation in science education, reform recommendations include using common, unifying themes such as scaling to enhance curricular coherence. This study involved 215 participants from five groups (grades 5, 7, 9, and 12, and doctoral students), who completed written assessments and card sort tasks related to their conceptions of size and scale, and then completed individual interviews. Results triangulated from the data sources revealed the boundaries between and characteristics of scale size ranges that are well distinguished from each other for each group. Results indicate that relative size information was more readily understood than exact size, and significant size landmarks were used to anchor this relational web of scales. The nature of past experiences situated along two dimensions - from visual to kinesthetic in one dimension, and wholistic to sequential in the other - were shown to be key to scale cognition development. Commonalities and differences between the groups are highlighted and discussed.

Scaling analysis and SE simulation of the tilted cylinder-interface capillary interaction

NASA Astrophysics Data System (ADS)

Gao, S. Q.; Zhang, X. Y.; Zhou, Y. H.

2018-06-01

The capillary interaction induced by a tilted cylinder and interface is the basic configuration of many complex systems, such as micro-pillar arrays clustering, super-hydrophobicity of hairy surface, water-walking insects, and fiber aggregation. We systematically analyzed the scaling laws of tilt angle, contact angle, and cylinder radius on the contact line shape by SE simulation and experiment. The following in-depth analysis of the characteristic parameters (shift, stretch and distortion) of the deformed contact lines reveals the self-similar shape of contact line. Then a general capillary force scaling law is proposed to incredibly grasp all the simulated and experimental data by a quite straightforward ellipse approximation approach.

Elastic pp-bar and pp scattering up to. sqrt. s = 546 GeV and the flavored perturbative Reggeon field theory

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

Dash, J.W.; Jones, S.T.

We show that the perturbative Reggeon field theory (RFT) with flavoring corrections added reproduces the pp and pp-bar differential cross sections from Fermilab to the CERN SPS collider (Spp-bar S). This completes a long program of phenomenology which is now capable of providing a unified framework for soft hadronic scattering at current energies. Our scenario of data being influenced by finite scales at least up to ..sqrt..s = 546 GeV is compatible with the truly asymptotic limit being described by the critical RFT scaling laws.

A Unified Approach to Passive and Active Ocean Acoustic Waveguide Remote Sensing

DTIC Science & Technology

2012-09-30

acoustic sensing reveals humpback whale behavior synchronous with herring spawning processes and sonar had no effect on humpback song ,” submitted to...source and receiver arrays to enable instantaneous continental-shelf scale imaging and continuous monitoring of fish and whale populations. Acoustic...Preliminary analysis shows that humpback whale behavior is synchronous with peak annual Atlantic herring spawning processes in the Gulf of

Bringing Effective Instructional Practice to Scale in American Schools: Lessons from the Long Beach Unified School District

ERIC Educational Resources Information Center

Zavadsky, Heather

2016-01-01

Workforce and societal needs have changed significantly over the past few decades while educational approaches have remained largely the same over the past 50 years. Walk into any random classroom in the United States and you will likely see instruction being delivered to students in straight rows by teachers through lecture style. It is possible…

Physics in space-time with scale-dependent metrics

NASA Astrophysics Data System (ADS)

Balankin, Alexander S.

2013-10-01

We construct three-dimensional space Rγ3 with the scale-dependent metric and the corresponding Minkowski space-time Mγ,β4 with the scale-dependent fractal (DH) and spectral (DS) dimensions. The local derivatives based on scale-dependent metrics are defined and differential vector calculus in Rγ3 is developed. We state that Mγ,β4 provides a unified phenomenological framework for dimensional flow observed in quite different models of quantum gravity. Nevertheless, the main attention is focused on the special case of flat space-time M1/3,14 with the scale-dependent Cantor-dust-like distribution of admissible states, such that DH increases from DH=2 on the scale ≪ℓ0 to DH=4 in the infrared limit ≫ℓ0, where ℓ0 is the characteristic length (e.g. the Planck length, or characteristic size of multi-fractal features in heterogeneous medium), whereas DS≡4 in all scales. Possible applications of approach based on the scale-dependent metric to systems of different nature are briefly discussed.

Dissipative particle dynamics simulations of polymersomes.

PubMed

Ortiz, Vanessa; Nielsen, Steven O; Discher, Dennis E; Klein, Michael L; Lipowsky, Reinhard; Shillcock, Julian

2005-09-22

A DPD model of PEO-based block copolymer vesicles in water is developed by introducing a new density based coarse graining and by using experimental data for interfacial tension. Simulated as a membrane patch, the DPD model is in excellent agreement with experimental data for both the area expansion modulus and the scaling of hydrophobic core thickness with molecular weight. Rupture simulations of polymer vesicles, or "polymersomes", are presented to illustrate the system sizes feasible with DPD. The results should provide guidance for theoretical derivations of scaling laws and also illustrate how spherical polymer vesicles might be studied in simulation.

Kinetics of Cation and Oxyanion Adsorption and Desorption on Ferrihydrite: Roles of Ferrihydrite Binding Sites and a Unified Model.

PubMed

Tian, Lei; Shi, Zhenqing; Lu, Yang; Dohnalkova, Alice C; Lin, Zhang; Dang, Zhi

2017-09-19

Quantitative understanding the kinetics of toxic ion reactions with various heterogeneous ferrihydrite binding sites is crucial for accurately predicting the dynamic behavior of contaminants in environment. In this study, kinetics of As(V), Cr(VI), Cu(II), and Pb(II) adsorption and desorption on ferrihydrite was studied using a stirred-flow method, which showed that metal adsorption/desorption kinetics was highly dependent on the reaction conditions and varied significantly among four metals. High resolution scanning transmission electron microscopy coupled with energy-dispersive X-ray spectroscopy showed that all four metals were distributed within the ferrihydrite aggregates homogeneously after adsorption reactions. Based on the equilibrium model CD-MUSIC, we developed a novel unified kinetics model applicable for both cation and oxyanion adsorption and desorption on ferrihydrite, which is able to account for the heterogeneity of ferrihydrite binding sites, different binding properties of cations and oxyanions, and variations of solution chemistry. The model described the kinetic results well. We quantitatively elucidated how the equilibrium properties of the cation and oxyanion binding to various ferrihydrite sites and the formation of various surface complexes controlled the adsorption and desorption kinetics at different reaction conditions and time scales. Our study provided a unified modeling method for the kinetics of ion adsorption/desorption on ferrihydrite.

Threshold corrections to dimension-six proton decay operators in SUSY SU(5)

NASA Astrophysics Data System (ADS)

Kuwahara, Takumi

2017-11-01

Proton decay is a significant phenomenon to verify supersymmetric grand unified theories (SUSY GUTs). To predict the proton lifetime precisely, it is important to include the next-leading order (NLO) corrections to the proton decay operators. In this talk, we have shown threshold corrections to the dimension-six proton decay operators in the minimal SUSY SU(5) GUT, its extended models with extra matters, and the missing partner SUSY SU(5) GUT. As a result, we have found that the threshold effects give rise to corrections a few percent in the minimal setup and below 5% in its extension with extra matters in spite of a large unified coupling at the GUT scale. On the other hand, in the missing partner model the correction to the proton decay rate is suppression about 60% due to a number of component fields of 75 and their mass splitting.

Semantically enabled image similarity search

NASA Astrophysics Data System (ADS)

Casterline, May V.; Emerick, Timothy; Sadeghi, Kolia; Gosse, C. A.; Bartlett, Brent; Casey, Jason

2015-05-01

Georeferenced data of various modalities are increasingly available for intelligence and commercial use, however effectively exploiting these sources demands a unified data space capable of capturing the unique contribution of each input. This work presents a suite of software tools for representing geospatial vector data and overhead imagery in a shared high-dimension vector or embedding" space that supports fused learning and similarity search across dissimilar modalities. While the approach is suitable for fusing arbitrary input types, including free text, the present work exploits the obvious but computationally difficult relationship between GIS and overhead imagery. GIS is comprised of temporally-smoothed but information-limited content of a GIS, while overhead imagery provides an information-rich but temporally-limited perspective. This processing framework includes some important extensions of concepts in literature but, more critically, presents a means to accomplish them as a unified framework at scale on commodity cloud architectures.

Unified TeV scale picture of baryogenesis and dark matter.

PubMed

Babu, K S; Mohapatra, R N; Nasri, Salah

2007-04-20

We present a simple extension of the minimal supersymmetric standard model which provides a unified picture of cosmological baryon asymmetry and dark matter. Our model introduces a gauge singlet field N and a color triplet field X which couple to the right-handed quark fields. The out-of-equilibrium decay of the Majorana fermion N mediated by the exchange of the scalar field X generates adequate baryon asymmetry for MN approximately 100 GeV and MX approximately TeV. The scalar partner of N (denoted N1) is naturally the lightest SUSY particle as it has no gauge interactions and plays the role of dark matter. The model is experimentally testable in (i) neutron-antineutron oscillations with a transition time estimated to be around 10(10)sec, (ii) discovery of colored particles X at LHC with mass of order TeV, and (iii) direct dark matter detection with a predicted cross section in the observable range.

Biomass transformation webs provide a unified approach to consumer–resource modelling

PubMed Central

Getz, Wayne M.

2011-01-01

An approach to modelling food web biomass flows among live and dead compartments within and among species is formulated using metaphysiological principles that characterise population growth in terms of basal metabolism, feeding, senescence and exploitation. This leads to a unified approach to modelling interactions among plants, herbivores, carnivores, scavengers, parasites and their resources. Also, dichotomising sessile miners from mobile gatherers of resources, with relevance to feeding and starvation time scales, suggests a new classification scheme involving 10 primary categories of consumer types. These types, in various combinations, rigorously distinguish scavenger from parasite, herbivory from phytophagy and detritivore from decomposer. Application of the approach to particular consumer–resource interactions is demonstrated, culminating in the construction of an anthrax-centred food web model, with parameters applicable to Etosha National Park, Namibia, where deaths of elephants and zebra from the bacterial pathogen, Bacillus anthracis, provide significant subsidies to jackals, vultures and other scavengers. PMID:21199247

Design and Realization of Online Monitoring System of Distributed New Energy and Renewable Energy

NASA Astrophysics Data System (ADS)

Tang, Yanfen; Zhou, Tao; Li, Mengwen; Zheng, Guotai; Li, Hao

2018-01-01

Aimed at difficult centralized monitoring and management of current distributed new energy and renewable energy generation projects due to great varieties, different communication protocols and large-scale difference, this paper designs a online monitoring system of new energy and renewable energy characterized by distributed deployment, tailorable functions, extendible applications and fault self-healing performance. This system is designed based on international general standard for grid information data model, formulates unified data acquisition and transmission standard for different types of new energy and renewable energy generation projects, and can realize unified data acquisition and real-time monitoring of new energy and renewable energy generation projects, such as solar energy, wind power, biomass energy, etc. within its jurisdiction. This system has applied in Beijing. At present, 576 projects are connected to the system. Good effect is achieved and stability and reliability of the system have been validated.

Unifying X-ray winds in radio galaxies with Chandra HETG

NASA Astrophysics Data System (ADS)

Tombesi, Francesco

2013-09-01

X-ray winds are routinely observed in the spectra of Seyfert galaxies. They can be classified as warm absorbers (WAs), with v~100-1,000km/s, and ultra-fast outflows (UFOs), with v>10,000km/s. In stark contrast, the lack of sensitive enough observations allowed the detection of WAs or UFOs only in very few radio galaxies. Therefore, we propose to observe a small sample of three radio galaxies with the Chandra HETG - 3C111 for 150ks, 3C390.3 for 150ks and 3C120 for 200ks - to detect and study in detail their WAs. We will quantify the importance of mechanical feedback from winds in radio galaxies and compare them to the radio jet power. We will also test whether WAs and UFOs can be unified in a single, multi-phase and multi-scale outflow, as recently reported for Seyferts.

Studying groundwater and surface water interactions using airborne remote sensing in Heihe River basin, northwest China

NASA Astrophysics Data System (ADS)

Liu, C.; Liu, J.; Hu, Y.; Zheng, C.

2015-05-01

Managing surface water and groundwater as a unified system is important for water resource exploitation and aquatic ecosystem conservation. The unified approach to water management needs accurate characterization of surface water and groundwater interactions. Temperature is a natural tracer for identifying surface water and groundwater interactions, and the use of remote sensing techniques facilitates basin-scale temperature measurement. This study focuses on the Heihe River basin, the second largest inland river basin in the arid and semi-arid northwest of China where surface water and groundwater undergoes dynamic exchanges. The spatially continuous river-surface temperature of the midstream section of the Heihe River was obtained by using an airborne pushbroom hyperspectral thermal sensor system. By using the hot spot analysis toolkit in the ArcGIS software, abnormally cold water zones were identified as indicators of the spatial pattern of groundwater discharge to the river.

Generation and delivery device for ozone gas and ozone dissolved in water

NASA Technical Reports Server (NTRS)

Andrews, Craig C. (Inventor); Murphy, Oliver J. (Inventor)

2004-01-01

The present invention provides an ozone generation and delivery system that lends itself to small scale applications and requires very low maintenance. The system preferably includes an anode reservoir and a cathode phase separator each having a hydrophobic membrane to allow phase separation of produced gases from water. The hydrogen gas, ozone gas and water containing ozone may be delivered under pressure.

Tyrosine-derived Polycarbonate-silica Xerogel Nanocomposites for Controlled Drug Delivery

DTIC Science & Technology

2013-02-05

of relatively hydrophobic compounds , while for the hydrophilic bupivacaine logP = 0.30 [52] and PSA = 32.3[51]. The relatively small difference in ... of 5–20 times those of the co-polymers or of composites made with micron scale silica particles. Increasing the fraction of xerogel in the ...ability and viscoelasticity of biodegradable organic polymers with the mechanical strength of biodegradable

Impulse control disorders in advanced Parkinson's disease with dyskinesia: The ALTHEA study.

PubMed

Biundo, Roberta; Weis, Luca; Abbruzzese, Giovanni; Calandra-Buonaura, Giovanna; Cortelli, Pietro; Jori, Maria Cristina; Lopiano, Leonardo; Marconi, Roberto; Matinella, Angela; Morgante, Francesca; Nicoletti, Alessandra; Tamburini, Tiziano; Tinazzi, Michele; Zappia, Mario; Vorovenci, Ruxandra Julia; Antonini, Angelo

2017-11-01

Impulse control disorders and dyskinesia are common and disabling complications of dopaminergic treatment in Parkinson's disease. They may coexist and are possibly related. The objectives of this study were to assess the frequency and severity of impulse control disorders in Parkinson's disease patients with dyskinesia. The ALTHEA study enrolled 251 Parkinson's disease patients with various degrees of dyskinesia severity from 11 movement disorders centers in Italy. Each patient underwent a comprehensive assessment including Unified Dyskinesia Rating Scale and the Questionnaire for Impulsive Compulsive Disorders in Parkinson Disease-Rating Scale. There was an overall 55% frequency of impulse control disorder and related behaviors (36% were clinically significant). The positive patients were younger at disease diagnosis and onset and had higher Unified Dyskinesia Rating Scale historical and total score (P = 0.001 and P = 0.02, respectively, vs negative). There was an increased frequency of clinically significant impulse control disorders in patients with severe dyskinesia (P = 0.013), a positive correlation between the questionnaire total score and dopamine agonist dose (P = 0.018), and a trend with levodopa dose. More than half of Parkinson's disease patients with dyskinesia have impulse control disorders and related behaviors, which are frequently clinically significant. Dopaminergic therapy total dose is associated with their severity. Clinicians should carefully assess patients with maladaptive behaviors and dyskinesia because they do not properly evaluate their motor and nonmotor status. © 2017 International Parkinson and Movement Disorder Society. © 2017 International Parkinson and Movement Disorder Society.

Life at the border: Adaptation of proteins to anisotropic membrane environment

PubMed Central

Pogozheva, Irina D; Mosberg, Henry I; Lomize, Andrei L

2014-01-01

This review discusses main features of transmembrane (TM) proteins which distinguish them from water-soluble proteins and allow their adaptation to the anisotropic membrane environment. We overview the structural limitations on membrane protein architecture, spatial arrangement of proteins in membranes and their intrinsic hydrophobic thickness, co-translational and post-translational folding and insertion into lipid bilayers, topogenesis, high propensity to form oligomers, and large-scale conformational transitions during membrane insertion and transport function. Special attention is paid to the polarity of TM protein surfaces described by profiles of dipolarity/polarizability and hydrogen-bonding capacity parameters that match polarity of the lipid environment. Analysis of distributions of Trp resides on surfaces of TM proteins from different biological membranes indicates that interfacial membrane regions with preferential accumulation of Trp indole rings correspond to the outer part of the lipid acyl chain region—between double bonds and carbonyl groups of lipids. These “midpolar” regions are not always symmetric in proteins from natural membranes. We also examined the hydrophobic effect that drives insertion of proteins into lipid bilayer and different free energy contributions to TM protein stability, including attractive van der Waals forces and hydrogen bonds, side-chain conformational entropy, the hydrophobic mismatch, membrane deformations, and specific protein–lipid binding. PMID:24947665

New User-Friendly Approach to Obtain an Eisenberg Plot and Its Use as a Practical Tool in Protein Sequence Analysis

PubMed Central

Keller, Rob C.A.

2011-01-01

The Eisenberg plot or hydrophobic moment plot methodology is one of the most frequently used methods of bioinformatics. Bioinformatics is more and more recognized as a helpful tool in Life Sciences in general, and recent developments in approaches recognizing lipid binding regions in proteins are promising in this respect. In this study a bioinformatics approach specialized in identifying lipid binding helical regions in proteins was used to obtain an Eisenberg plot. The validity of the Heliquest generated hydrophobic moment plot was checked and exemplified. This study indicates that the Eisenberg plot methodology can be transferred to another hydrophobicity scale and renders a user-friendly approach which can be utilized in routine checks in protein–lipid interaction and in protein and peptide lipid binding characterization studies. A combined approach seems to be advantageous and results in a powerful tool in the search of helical lipid-binding regions in proteins and peptides. The strength and limitations of the Eisenberg plot approach itself are discussed as well. The presented approach not only leads to a better understanding of the nature of the protein–lipid interactions but also provides a user-friendly tool for the search of lipid-binding regions in proteins and peptides. PMID:22016610

New user-friendly approach to obtain an Eisenberg plot and its use as a practical tool in protein sequence analysis.

PubMed

Keller, Rob C A

2011-01-01

The Eisenberg plot or hydrophobic moment plot methodology is one of the most frequently used methods of bioinformatics. Bioinformatics is more and more recognized as a helpful tool in Life Sciences in general, and recent developments in approaches recognizing lipid binding regions in proteins are promising in this respect. In this study a bioinformatics approach specialized in identifying lipid binding helical regions in proteins was used to obtain an Eisenberg plot. The validity of the Heliquest generated hydrophobic moment plot was checked and exemplified. This study indicates that the Eisenberg plot methodology can be transferred to another hydrophobicity scale and renders a user-friendly approach which can be utilized in routine checks in protein-lipid interaction and in protein and peptide lipid binding characterization studies. A combined approach seems to be advantageous and results in a powerful tool in the search of helical lipid-binding regions in proteins and peptides. The strength and limitations of the Eisenberg plot approach itself are discussed as well. The presented approach not only leads to a better understanding of the nature of the protein-lipid interactions but also provides a user-friendly tool for the search of lipid-binding regions in proteins and peptides.

Controlled disulfonated poly(arylene ether sulfone) multiblock copolymers for direct methanol fuel cells.

PubMed

Li, Qing; Chen, Yu; Rowlett, Jarrett R; McGrath, James E; Mack, Nathan H; Kim, Yu Seung

2014-04-23

Structure-property-performance relationships of disulfonated poly(arylene ether sulfone) multiblock copolymer membranes were investigated for their use in direct methanol fuel cell (DMFC) applications. Multiple series of reactive polysulfone, polyketone, and polynitrile hydrophobic block segments having different block lengths and molecular composition were synthesized and reacted with a disulfonated poly(arylene ether sulfone) hydrophilic block segment by a coupling reaction. Large-scale morphological order of the multiblock copolymers evolved with the increase of block size that gave notable influence on mechanical toughness, water uptake, and proton/methanol transport. Chemical structural changes of the hydrophobic blocks through polar group, fluorination, and bisphenol type allowed further control of the specific properties. DMFC performance was analyzed to elicit the impact of structural variations of the multiblock copolymers. Finally, DMFC performances of selected multiblock copolymers were compared against that of the industrial standard Nafion in the DMFC system.

Potential Interference of Protein-Protein Interactions by Graphyne.

PubMed

Luan, Binquan; Huynh, Tien; Zhou, Ruhong

2016-03-10

Graphyne has attracted tremendous attention recently due to its many potentially superior properties relative to those of graphene. Although extensive efforts have been devoted to explore the applicability of graphyne as an alternative nanomaterial for state-of-the-art nanotechnology (including biomedical applications), knowledge regarding its possible adverse effects to biological cells is still lacking. Here, using large-scale all-atom molecular dynamics simulations, we investigate the potential toxicity of graphyne by interfering a protein-protein interaction (ppI). We found that graphyne could indeed disrupt the ppIs by cutting through the protein-protein interface and separating the protein complex into noncontacting ones, due to graphyne's dispersive and hydrophobic interaction with the hydrophobic residues residing at the dimer interface. Our results help to elucidate the mechanism of interaction between graphyne and ppI networks within a biological cell and provide insights for its hazard reduction.

Highly Transparent Water-Repelling Surfaces based on Biomimetic Hierarchical Structure

NASA Astrophysics Data System (ADS)

Wooh, Sanghyuk; Koh, Jai; Yoon, Hyunsik; Char, Kookheon

2013-03-01

Nature is a great source of inspiration for creating unique structures with special functions. The representative examples of water-repelling surfaces in nature, such as lotus leaves, rose petals, and insect wings, consist of an array of bumps (or long hairs) and nanoscale surface features with different dimension scales. Herein, we introduced a method of realizing multi-dimensional hierarchical structures and water-repellancy of the surfaces with different drop impact scenarios. The multi-dimensional hierarchical structures were fabricated by soft imprinting method with TiO2 nanoparticle pastes. In order to achieve the enhanced hydrophobicity, fluorinated moieties were attached to the etched surfaces to lower the surface energy. As a result, super-hydrophobic surfaces with high transparency were realized (over 176° water contact angle), and for further investigation, these hierarchical surfaces with different drop impact scenarios were characterized by varying the impact speed, drop size, and the geometry of the surfaces.

Scalable and reusable micro-bubble removal method to flatten large-area 2D materials

NASA Astrophysics Data System (ADS)

Pham, Phi H. Q.; Quach, Nhi V.; Li, Jinfeng; Burke, Peter J.

2018-04-01

Bubbles generated during electro-delamination and chemical etch during large-area two-dimensional (2D) material transfer has been shown to cause rippling, and consequently, results in tears and wrinkles in the transferred film. Here, we demonstrate a scalable and reusable method to remove surface adhered micro-bubbles by using hydrophobic surfaces modified by self-assembled monolayers (SAMs). Bubble removal allows the 2D film to flatten out and prevents the formation of defects. Electrical characterization was used to verify improved transfer quality and was confirmed by increased field-effect mobility and decreased sheet resistance. Raman spectroscopy was also used to validate enhanced electrical quality following transfer. The bubble removal method can be applied to an assortment of 2D materials using diverse hydrophobic SAM variants. Our studies can be integrated into large scale applications and will lead to improved large-area 2D electronics in general.

Between Scylla and Charybdis: Hydrophobic Graphene-Guided Water Diffusion on Hydrophilic Substrates

PubMed Central

Kim, Jin-Soo; Choi, Jin Sik; Lee, Mi Jung; Park, Bae Ho; Bukhvalov, Danil; Son, Young-Woo; Yoon, Duhee; Cheong, Hyeonsik; Yun, Jun-Nyeong; Jung, Yousung; Park, Jeong Young; Salmeron, Miquel

2013-01-01

The structure of water confined in nanometer-sized cavities is important because, at this scale, a large fraction of hydrogen bonds can be perturbed by interaction with the confining walls. Unusual fluidity properties can thus be expected in the narrow pores, leading to new phenomena like the enhanced fluidity reported in carbon nanotubes. Crystalline mica and amorphous silicon dioxide are hydrophilic substrates that strongly adsorb water. Graphene, on the other hand, interacts weakly with water. This presents the question as to what determines the structure and diffusivity of water when intercalated between hydrophilic substrates and hydrophobic graphene. Using atomic force microscopy, we have found that while the hydrophilic substrates determine the structure of water near its surface, graphene guides its diffusion, favouring growth of intercalated water domains along the C-C bond zigzag direction. Molecular dynamics and density functional calculations are provided to help understand the highly anisotropic water stripe patterns observed. PMID:23896759

Bioinspired nanoparticle spray-coating for superhydrophobic flexible materials with oil/water separation capabilities.

PubMed

Geraldi, Nicasio R; Dodd, Linzi E; Xu, Ben B; Wood, David; Wells, Gary G; McHale, Glen; Newton, Michael I

2018-02-02

Much of the inspiration for the creation of superhydrophobic surfaces has come from nature, from plants such as the sacred lotus (Nelumbo nucifera), where the micro-scale papillae epidermal cells on the surfaces of the leaves are covered with nano-scale epicuticular wax crystalloids. The combination of the surface roughness and the hydrophobic wax coating produces a superhydrophobic wetting state on the leaves, allowing them to self-clean and easily shed water. Here, a simple scaled-up carbon nanoparticle spray coating is presented that mimics the surface of sacred lotus leaves and can be applied to a wide variety of materials, complex structures, and flexible substrates, rendering them superhydrophobic, with contact angles above 160°. The sprayable mixture is produced by combining toluene, polydimethylsiloxane, and inherently hydrophobic rapeseed soot. The ability to spray the superhydrophobic coating allows for the hydrophobisation of complex structures such as metallic meshes, which allows for the production of flexible porous superhydrophobic materials that, when formed into U-shaped channels, can be used to direct flows. The porous meshes, whilst being superhydrophobic, are also oleophilic. Being both superhydrophobic and oleophilic allows oil to pass through the mesh, whilst water remains on the surface. The meshes were tested for their ability to separate mixtures of oil and water in flow conditions. When silicone oil/water mixtures were passed over the meshes, all meshes tested were capable of separating more than 93% of the oil from the mixture.

Structural evolution of photocrosslinked silk fibroin and silk fibroin-based hybrid hydrogels: A small angle and ultra-small angle scattering investigation.

PubMed

Whittaker, Jasmin L; Balu, Rajkamal; Knott, Robert; de Campo, Liliana; Mata, Jitendra P; Rehm, Christine; Hill, Anita J; Dutta, Naba K; Roy Choudhury, Namita

2018-07-15

Regenerated Bombyx mori silk fibroin (RSF) is a widely recognized protein for biomedical applications; however, its hierarchical gel structure is poorly understood. In this paper, the hierarchical structure of photocrosslinked RSF and RSF-based hybrid hydrogel systems: (i) RSF/Rec1-resilin and (ii) RSF/poly(N-vinylcaprolactam (PVCL) is reported for the first time using small-angle scattering (SAS) techniques. The structure of RSF in dilute to concentrated solution to fabricated hydrogels were characterized using small angle X-ray scattering (SAXS), small angle neutron scattering (SANS) and ultra-small angle neutron scattering (USANS) techniques. The RSF hydrogel exhibited three distinctive structural characteristics: (i) a Porod region in the length scale of 2 to 3nm due to hydrophobic domains (containing β-sheets) which exhibits sharp interfaces with the amorphous matrix of the hydrogel and the solvent, (ii) a Guinier region in the length scale of 4 to 20nm due to hydrophilic domains (containing turns and random coil), and (iii) a Porod-like region in the length scale of few micrometers due to water pores/channels exhibiting fractal-like characteristics. Addition of Rec1-resilin or PVCL to RSF and subsequent crosslinking systematically increased the nanoscale size of hydrophobic and hydrophilic domains, whereas decreased the homogeneity of pore size distribution in the microscale. The presented results have implications on the fundamental understanding of the structure-property relationship of RSF-based hydrogels. Copyright © 2018. Published by Elsevier B.V.

Super-hydrophobic yolk-shell nanostructure with enhanced catalytic performance in the reduction of hydrophobic nitroaromatic compounds.

PubMed

Shi, Song; Wang, Min; Chen, Chen; Gao, Jin; Ma, Hong; Ma, Jiping; Xu, Jie

2013-10-25

A self-templating method to fabricate a super-hydrophobic yolk-shell nano-reactor was reported. Metal nanoparticles were encapsulated in the porous super-hydrophobic shell. This super-hydrophobic catalyst showed excellent performance in the reduction of nitroaromatic compounds in aqueous phase and a positive correlation was found between the reaction rate and the hydrophobicity of the substrate.

24 CFR 578.11 - Unified Funding Agency.

Code of Federal Regulations, 2014 CFR

2014-04-01

... 24 Housing and Urban Development 3 2014-04-01 2013-04-01 true Unified Funding Agency. 578.11... of Care § 578.11 Unified Funding Agency. (a) Becoming a Unified Funding Agency. To become designated as the Unified Funding Agency (UFA) for a Continuum, a collaborative applicant must be selected by...

Emergence of linear elasticity from the atomistic description of matter

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

Cakir, Abdullah, E-mail: acakir@ntu.edu.sg; Pica Ciamarra, Massimo; Dipartimento di Scienze Fisiche, CNR–SPIN, Università di Napoli Federico II, I-80126 Napoli

2016-08-07

We investigate the emergence of the continuum elastic limit from the atomistic description of matter at zero temperature considering how locally defined elastic quantities depend on the coarse graining length scale. Results obtained numerically investigating different model systems are rationalized in a unifying picture according to which the continuum elastic limit emerges through a process determined by two system properties, the degree of disorder, and a length scale associated to the transverse low-frequency vibrational modes. The degree of disorder controls the emergence of long-range local shear stress and shear strain correlations, while the length scale influences the amplitude of themore » fluctuations of the local elastic constants close to the jamming transition.« less

Teaching program for the Unified Dyskinesia Rating Scale.

PubMed

Goetz, Christopher G; Nutt, John G; Stebbins, Glenn T; Chmura, Teresa A

2009-07-15

The Unified Dyskinesia Rating Scale (UDysRS) has been introduced as a comprehensive rating tool for the evaluation of dyskinesias in Parkinson's disease (PD). To enhance a uniform application, we developed a DVD-based training program with instructions, patient examples, and a certification exercise. For training on the objective assessment of dyskinesia, seventy PD patients spanning the gamut of dyskinesias (none to severe) were videotaped during four tasks of daily living (speaking, drinking from a cup, putting on a coat, and walking). Dyskinesia severity in seven body parts was rated by 20 international movement disorder specialists using the UDysRS for impairment. Each task was also rated for disability. Inter-rater reliability was assessed with generalized weighted kappa and intraclass correlation coefficients. For the teaching program, examples of each severity level and each body part were selected based on the criterion that they received a uniform rating (+/- 1 point) by at least 75% of the raters. For the certification exercise, four cases were selected to represent the four quartiles of overall objective UDysRS scores to reflect slight, mild, moderate, and severe dyskinesia. Each selection was based on the highest inter-rater reliability score for that quartile (minimum kappa or intraclass correlation coefficient = 0.6). UDysRS ranges for certification were calculated based on the 95% confidence interval. The teaching program lasts 41 min, and the certification exercise requires 10 min (total 51 min). This training program, based on visual examples of dyskinesia and anchored in scores generated by movement disorder experts is aimed at increasing homogeneity of ratings among and within raters and centers. Large-scale multicenter randomized clinical trials of dyskinesia treatment are strengthened by a uniform standard of scale application. 2009 Movement Disorder Society.

Centrifuge impact cratering experiments: Scaling laws for non-porous targets

NASA Technical Reports Server (NTRS)

Schmidt, Robert M.

1987-01-01

A geotechnical centrifuge was used to investigate large body impacts onto planetary surfaces. At elevated gravity, it is possible to match various dimensionless similarity parameters which were shown to govern large scale impacts. Observations of crater growth and target flow fields have provided detailed and critical tests of a complete and unified scaling theory for impact cratering. Scaling estimates were determined for nonporous targets. Scaling estimates for large scale cratering in rock proposed previously by others have assumed that the crater radius is proportional to powers of the impactor energy and gravity, with no additional dependence on impact velocity. The size scaling laws determined from ongoing centrifuge experiments differ from earlier ones in three respects. First, a distinct dependence of impact velocity is recognized, even for constant impactor energy. Second, the present energy exponent for low porosity targets, like competent rock, is lower than earlier estimates. Third, the gravity exponent is recognized here as being related to both the energy and the velocity exponents.

Unified Field Mechanics: A Brief Introduction

NASA Astrophysics Data System (ADS)

Amoroso, Richard L.

Recently we hear more and more physicists saying, `spacetime is doomed', `spacetime is a mirage', the `end of spacetime', `spacetime is not fundamental but emergent' etc. "Henceforth space by itself and time by itself are doomed to fade into the mere shadows, and only a union of the two will preserve an independent reality." - 1908 Hermann Minkowski. We have come full circle from the time of Minkowski's 1908 statement to the brink of an imminent new age of discovery. The basis of our understanding of the natural world has evolved in modern times from Newtonian Mechanics to the 2nd regime of Quantum Mechanics; and now to the threshold of a 3rd regime - Unified Field Mechanics (UFM). The Planck scale stochastic quantum realm can no longer be considered the `basement' or fundamental level of reality. As hard as quantum reality was to imagine so is the fact that the quantum domain is a manifold of finite radius; and that the `sacrosanct - indelible' Quantum Uncertainty Principle can now be surmounted. For decades main stream physicists have been stymied by efforts to reconcile General Relativity with Quantum Mechanics. The stumbling block lies with the two theories conflicting views of space and time: For quantum theory, space and time offer a fixed backcloth against which particles move. In Einstein's relativities, space and time are not only inextricably linked, but the resultant spacetime is warped by the matter within it. In our nascent UFM paradigm for arcane reasons the quantum manifold is not the regime of integration with gravity; it is instead integrated with the domain of the unified field where the forces of nature are deemed to unify. We give a simplistic survey of the fundamental premises of UFM and summarize experimental protocols to falsify the model at this stage of the paradigm's development.

Accumulation and Fate of Microorganisms and Microspheres in Biofilms Formed in a Pilot-Scale Water Distribution System

PubMed Central

Långmark, Jonas; Storey, Michael V.; Ashbolt, Nicholas J.; Stenström, Thor-Axel

2005-01-01

The accumulation and fate of model microbial “pathogens” within a drinking-water distribution system was investigated in naturally grown biofilms formed in a novel pilot-scale water distribution system provided with chlorinated and UV-treated water. Biofilms were exposed to 1-μm hydrophilic and hydrophobic microspheres, Salmonella bacteriophages 28B, and Legionella pneumophila bacteria, and their fate was monitored over a 38-day period. The accumulation of model pathogens was generally independent of the biofilm cell density and was shown to be dependent on particle surface properties, where hydrophilic spheres accumulated to a larger extent than hydrophobic ones. A higher accumulation of culturable legionellae was measured in the chlorinated system compared to the UV-treated system with increasing residence time. The fate of spheres and fluorescence in situ hybridization-positive legionellae was similar and independent of the primary disinfectant applied and water residence time. The more rapid loss of culturable legionellae compared to the fluorescence in situ hybridization-positive legionellae was attributed to a loss in culturability rather than physical desorption. Loss of bacteriophage 28B plaque-forming ability together with erosion may have affected their fate within biofilms in the pilot-scale distribution system. The current study has demonstrated that desorption was one of the primary mechanisms affecting the loss of microspheres, legionellae, and bacteriophage from biofilms within a pilot-scale distribution system as well as disinfection and biological grazing. In general, two primary disinfection regimens (chlorination and UV treatment) were not shown to have a measurable impact on the accumulation and fate of model microbial pathogens within a water distribution system. PMID:15691920

Accumulation and fate of microorganisms and microspheres in biofilms formed in a pilot-scale water distribution system.

PubMed

Långmark, Jonas; Storey, Michael V; Ashbolt, Nicholas J; Stenström, Thor-Axel

2005-02-01

The accumulation and fate of model microbial "pathogens" within a drinking-water distribution system was investigated in naturally grown biofilms formed in a novel pilot-scale water distribution system provided with chlorinated and UV-treated water. Biofilms were exposed to 1-mum hydrophilic and hydrophobic microspheres, Salmonella bacteriophages 28B, and Legionella pneumophila bacteria, and their fate was monitored over a 38-day period. The accumulation of model pathogens was generally independent of the biofilm cell density and was shown to be dependent on particle surface properties, where hydrophilic spheres accumulated to a larger extent than hydrophobic ones. A higher accumulation of culturable legionellae was measured in the chlorinated system compared to the UV-treated system with increasing residence time. The fate of spheres and fluorescence in situ hybridization-positive legionellae was similar and independent of the primary disinfectant applied and water residence time. The more rapid loss of culturable legionellae compared to the fluorescence in situ hybridization-positive legionellae was attributed to a loss in culturability rather than physical desorption. Loss of bacteriophage 28B plaque-forming ability together with erosion may have affected their fate within biofilms in the pilot-scale distribution system. The current study has demonstrated that desorption was one of the primary mechanisms affecting the loss of microspheres, legionellae, and bacteriophage from biofilms within a pilot-scale distribution system as well as disinfection and biological grazing. In general, two primary disinfection regimens (chlorination and UV treatment) were not shown to have a measurable impact on the accumulation and fate of model microbial pathogens within a water distribution system.

Hydrophobic polymer covered by a grating electrode for converting the mechanical energy of water droplets into electrical energy

NASA Astrophysics Data System (ADS)

Helseth, L. E.; Guo, X. D.

2016-04-01

Water contact electric harvesting has a great potential as a new energy technology for powering small-scale electronics, but a better understanding of the dynamics governing the conversion from mechanical to electrical energy on the polymer surfaces is needed. Important questions are how current correlates with droplet kinetic energy and what happens to the charge dynamics when a large number of droplets are incident on the polymer simultaneously. Here we address these questions by studying the current that is generated in an external electrical circuit when water droplets impinge on hydrophobic fluorinated ethylene propylene film containing a grating electrode on the back side. Droplets moving down an inclined polymer plane exhibit a characteristic periodic current time trace, and it is found that the peak current scales with sine of the inclination angle. For single droplets in free fall impinging onto the polymer, it is found that the initial peak current scales with the height of the free fall. The transition from individual droplets to a nearly continuous stream was investigated using the spectral density of the current signal. In both regimes, the high frequency content of the spectral density scales as f -2. For low frequencies, the low frequency content at low volume rates was noisy but nearly constant, whereas for high volume rates an increase with frequency is observed. It is demonstrated that the output signal from the system exposed to water droplets from a garden hose can be rectified and harvested by a 33 μF capacitor, where the stored energy increases at a rate of about 20 μJ in 100 s.

Driving safety in Parkinson's disease.

PubMed

Zesiewicz, T A; Cimino, C R; Malek, A R; Gardner, N; Leaverton, P L; Dunne, P B; Hauser, R A

2002-12-10

In this study, 39 patients with PD and 25 control subjects without neurologic disease completed testing in a driving simulator. PD patients had more total collisions on the driving simulator than control subjects (t = -3.7, p < 0.01). In PD patients, collisions were associated with Hoehn and Yahr stage (chi(2) = 12.4, p = 0.006) and correlated with Unified Parkinson's Disease Rating Scale score (r = 0.5, p < 0.01).

Using the Maximum Entropy Principle as a Unifying Theory Characterization and Sampling of Multi-Scaling Processes in Hydrometeorology

DTIC Science & Technology

2015-08-20

evapotranspiration (ET) over oceans may be significantly lower than previously thought. The MEP model parameterized turbulent transfer coefficients...fluxes, ocean freshwater fluxes, regional crop yield among others. An on-going study suggests that the global annual evapotranspiration (ET) over...Bras, Jingfeng Wang. A model of evapotranspiration based on the theory of maximum entropy production, Water Resources Research, (03 2011): 0. doi

Weyl relativity: a novel approach to Weyl's ideas

NASA Astrophysics Data System (ADS)

Barceló, Carlos; Carballo-Rubio, Raúl; Garay, Luis J.

2017-06-01

In this paper we revisit the motivation and construction of a unified theory of gravity and electromagnetism, following Weyl's insights regarding the appealing potential connection between the gauge invariance of electromagnetism and the conformal invariance of the gravitational field. We highlight that changing the local symmetry group of spacetime permits to construct a theory in which these two symmetries are combined into a putative gauge symmetry but with second-order field equations and non-trivial mass scales, unlike the original higher-order construction by Weyl. We prove that the gravitational field equations are equivalent to the (trace-free) Einstein field equations, ensuring their compatibility with known tests of general relativity. As a corollary, the effective cosmological constant is rendered radiatively stable due to Weyl invariance. A novel phenomenological consequence characteristic of this construction, potentially relevant for cosmological observations, is the existence of an energy scale below which effects associated with the non-integrability of spacetime distances, and an effective mass for the electromagnetic field, appear simultaneously (as dual manifestations of the use of Weyl connections). We explain how former criticisms against Weyl's ideas lose most of their power in its present reincarnation, which we refer to as Weyl relativity, as it represents a Weyl-invariant, unified description of both the Einstein and Maxwell field equations.

Hyporheic flow and transport processes: mechanisms, models, and biogeochemical implications

USGS Publications Warehouse

Boano, Fulvio; Harvey, Judson W.; Marion, Andrea; Packman, Aaron I.; Revelli, Roberto; Ridolfi, Luca; Anders, Wörman

2014-01-01

Fifty years of hyporheic zone research have shown the important role played by the hyporheic zone as an interface between groundwater and surface waters. However, it is only in the last two decades that what began as an empirical science has become a mechanistic science devoted to modeling studies of the complex fluid dynamical and biogeochemical mechanisms occurring in the hyporheic zone. These efforts have led to the picture of surface-subsurface water interactions as regulators of the form and function of fluvial ecosystems. Rather than being isolated systems, surface water bodies continuously interact with the subsurface. Exploration of hyporheic zone processes has led to a new appreciation of their wide reaching consequences for water quality and stream ecology. Modern research aims toward a unified approach, in which processes occurring in the hyporheic zone are key elements for the appreciation, management, and restoration of the whole river environment. In this unifying context, this review summarizes results from modeling studies and field observations about flow and transport processes in the hyporheic zone and describes the theories proposed in hydrology and fluid dynamics developed to quantitatively model and predict the hyporheic transport of water, heat, and dissolved and suspended compounds from sediment grain scale up to the watershed scale. The implications of these processes for stream biogeochemistry and ecology are also discussed."

Weyl relativity: a novel approach to Weyl's ideas

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

Barceló, Carlos; Carballo-Rubio, Raúl; Garay, Luis J., E-mail: carlos@iaa.es, E-mail: raul.carballo-rubio@uct.ac.za, E-mail: luisj.garay@ucm.es

In this paper we revisit the motivation and construction of a unified theory of gravity and electromagnetism, following Weyl's insights regarding the appealing potential connection between the gauge invariance of electromagnetism and the conformal invariance of the gravitational field. We highlight that changing the local symmetry group of spacetime permits to construct a theory in which these two symmetries are combined into a putative gauge symmetry but with second-order field equations and non-trivial mass scales, unlike the original higher-order construction by Weyl. We prove that the gravitational field equations are equivalent to the (trace-free) Einstein field equations, ensuring their compatibilitymore » with known tests of general relativity. As a corollary, the effective cosmological constant is rendered radiatively stable due to Weyl invariance. A novel phenomenological consequence characteristic of this construction, potentially relevant for cosmological observations, is the existence of an energy scale below which effects associated with the non-integrability of spacetime distances, and an effective mass for the electromagnetic field, appear simultaneously (as dual manifestations of the use of Weyl connections). We explain how former criticisms against Weyl's ideas lose most of their power in its present reincarnation, which we refer to as Weyl relativity, as it represents a Weyl-invariant, unified description of both the Einstein and Maxwell field equations.« less

Validation of the Italian version of the Movement Disorder Society--Unified Parkinson's Disease Rating Scale.

PubMed

Antonini, Angelo; Abbruzzese, Giovanni; Ferini-Strambi, Luigi; Tilley, Barbara; Huang, Jing; Stebbins, Glenn T; Goetz, Christopher G; Barone, Paolo; Bandettini di Poggio, Monica; Fabbrini, Giovanni; Di Stasio, Flavio; Tinazzi, Michele; Bovi, Tommaso; Ramat, Silvia; Meoni, Sara; Pezzoli, Gianni; Canesi, Margherita; Martinelli, Paolo; Maria Scaglione, Cesa Lorella; Rossi, Aroldo; Tambasco, Nicola; Santangelo, Gabriella; Picillo, Marina; Morgante, Letterio; Morgante, Francesca; Quatrale, Rocco; Sensi, MariaChiara; Pilleri, Manuela; Biundo, Roberta; Nordera, Giampietro; Caria, Antonella; Pacchetti, Claudio; Zangaglia, Roberta; Lopiano, Leonardo; Zibetti, Maurizio; Zappia, Mario; Nicoletti, Alessandra; Quattrone, Aldo; Salsone, Maria; Cossu, Gianni; Murgia, Daniela; Albanese, Alberto; Del Sorbo, Francesca

2013-05-01

The Movement Disorder Society-sponsored revision of the Unified Parkinson's Disease Rating Scale (MDS-UPDRS) has been available in English since 2008. As part of this process, the MDS-UPDRS organizing team developed guidelines for development of official non-English translations. We present here the formal process for completing officially approved non-English versions of the MDS-UPDRS and specifically focus on the first of these versions in Italian. The MDS-UPDRS was translated into Italian and tested in 377 native-Italian speaking PD patients. Confirmatory and exploratory factor analyses determined whether the factor structure for the English-language MDS-UPDRS could be confirmed in data collected using the Italian translation. To be designated an 'Official MDS translation,' the Comparative Fit Index (CFI) had to be ≥0.90 relative to the English-language version. For all four parts of the Italian MDS-UPDRS, the CFI, in comparison with the English-language data, was ≥0.94. Exploratory factor analyses revealed some differences between the two datasets, however these differences were considered to be within an acceptable range. The Italian version of the MDS-UPDRS reaches the criterion to be designated as an Official Translation and is now available for use. This protocol will serve as outline for further validation of this in multiple languages.

Hyporheic flow and transport processes: Mechanisms, models, and biogeochemical implications

NASA Astrophysics Data System (ADS)

Boano, F.; Harvey, J. W.; Marion, A.; Packman, A. I.; Revelli, R.; Ridolfi, L.; Wörman, A.

2014-12-01

Fifty years of hyporheic zone research have shown the important role played by the hyporheic zone as an interface between groundwater and surface waters. However, it is only in the last two decades that what began as an empirical science has become a mechanistic science devoted to modeling studies of the complex fluid dynamical and biogeochemical mechanisms occurring in the hyporheic zone. These efforts have led to the picture of surface-subsurface water interactions as regulators of the form and function of fluvial ecosystems. Rather than being isolated systems, surface water bodies continuously interact with the subsurface. Exploration of hyporheic zone processes has led to a new appreciation of their wide reaching consequences for water quality and stream ecology. Modern research aims toward a unified approach, in which processes occurring in the hyporheic zone are key elements for the appreciation, management, and restoration of the whole river environment. In this unifying context, this review summarizes results from modeling studies and field observations about flow and transport processes in the hyporheic zone and describes the theories proposed in hydrology and fluid dynamics developed to quantitatively model and predict the hyporheic transport of water, heat, and dissolved and suspended compounds from sediment grain scale up to the watershed scale. The implications of these processes for stream biogeochemistry and ecology are also discussed.

The Hydrophobic Effect.

ERIC Educational Resources Information Center

Huque, Entazul M.

1989-01-01

Discusses the physical basis and current understanding of hydrophobic effects. The thermodynamic background of the effects, hydrophobic hydration, and hydrophobic interactions are described. Four existing controversies are outlined. (YP)

Dynamical heterogeneities of rotational motion in room temperature ionic liquids evidenced by molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Usui, Kota; Hunger, Johannes; Bonn, Mischa; Sulpizi, Marialore

2018-05-01

Room temperature ionic liquids (RTILs) have been shown to exhibit spatial heterogeneity or structural heterogeneity in the sense that they form hydrophobic and ionic domains. Yet studies of the relationship between this structural heterogeneity and the ˜picosecond motion of the molecular constituents remain limited. In order to obtain insight into the time scales relevant to this structural heterogeneity, we perform molecular dynamics simulations of a series of RTILs. To investigate the relationship between the structures, i.e., the presence of hydrophobic and ionic domains, and the dynamics, we gradually increase the size of the hydrophobic part of the cation from ethylammonium nitrate (EAN), via propylammonium nitrate (PAN), to butylammonium nitrate (BAN). The two ends of the organic cation, namely, the charged Nhead-H group and the hydrophobic Ctail-H group, exhibit rotational dynamics on different time scales, evidencing dynamical heterogeneity. The dynamics of the Nhead-H group is slower because of the strong coulombic interaction with the nitrate counter-ionic anions, while the dynamics of the Ctail-H group is faster because of the weaker van der Waals interaction with the surrounding atoms. In particular, the rotation of the Nhead-H group slows down with increasing cationic chain length, while the rotation of the Ctail-H group shows little dependence on the cationic chain length, manifesting that the dynamical heterogeneity is enhanced with a longer cationic chain. The slowdown of the Nhead-H group with increasing cationic chain length is associated with a lower number of nitrate anions near the Nhead-H group, which presumably results in the increase of the energy barrier for the rotation. The sensitivity of the Nhead-H rotation to the number of surrounding nitrate anions, in conjunction with the varying number of nitrate anions, gives rise to a broad distribution of Nhead-H reorientation times. Our results suggest that the asymmetry of the cations and the larger excluded volume for longer cationic chain are important for both the structural heterogeneity and the dynamical heterogeneities. The observed dynamical heterogeneities may affect the rates of chemical reactions depending on where the reactants are solvated in ionic liquids and provide an additional guideline for the design of RTILs as solvents.

An Nmr Study of Supercooled Water Under Nanoconfinement by Hydrophobic Surfaces

NASA Astrophysics Data System (ADS)

Ling, Yan-Chun

The main focus of this dissertation is studying the properties of bulk water, confined water, and interfacial water. The thermodynamics, dynamics and state of water are investigated by DSC and 1H NMR methods. Hydrophobic slit-shaped pores with tunable pore size from 0.5 nm to 1.6 nm are applied as confinement media in our experiments. By confining water in nanopores, we are able to cool the water lower than its homogeneous nucleation temperature 235 K at ambient pressure and access the "no man's land". Both experimental and simulation results show water has heterogeneity property, with two "phases", one is high-density liquid (HDL) "phase" which has dense-packing structure, the other is low-density liquid (LDL) "phase" which has more tetrahedral structure. At room temperature, HDL and LDL two "phases" can coexist in millisecond time scale and 10 nanometer length scale. The room temperature water structure is dominated by HDL structure. By decreasing the temperature, HDL could convert to LDL gradually. At 200 K, LDL dominates the liquid state of water. It is of importance to emphasis, for water confined in nanopores there is no crystallization above 200 K. A dynamic crossover at 225 K in the liquid state is observed in our hydrophobic system, similar to that observed in hydrophilic system. This proves such dynamic crossover is not induced by crystallization or surface effect, but originally from the intrinsic properties of water. At 190 K, we find a second change of rotational correlation time, which resembles the glassification process of supercooled confined water, suggesting a higher rotational glass transition temperature for bulk water. In the lower temperature range 145 K water. In the lower temperature range 145 K < T < 165 K, the interfacial water induced glass transition is observed. At sufficient low temperature, confinement plays an important role for the induced glass transition. We also study the properties of interfacial water by confining water in smaller hydrophobic pores. It shows the interfacial water remains liquid state at 140 K. There is an Arrhenius to Arrhenius dynamic crossover at 170 K due to the rotational motion slowing down. Comparing to bulk water, interfacial water has fast rotation but effectively immobile. Our studies thus provide a complete picture for the rather controversial supercooled region and also differentiate the properties of bulk water, confined water and interfacial water using different techniques.

Quantitative structure-activity relationship study of antioxidative peptide by using different sets of amino acids descriptors

NASA Astrophysics Data System (ADS)

Li, Yao-Wang; Li, Bo; He, Jiguo; Qian, Ping

2011-07-01

A database consisting of 214 tripeptides which contain either His or Tyr residue was applied to study quantitative structure-activity relationships (QSAR) of antioxidative tripeptides. Partial Least-Squares Regression analysis (PLSR) was conducted using parameters individually of each amino acid descriptor, including Divided Physico-chemical Property Scores (DPPS), Hydrophobic, Electronic, Steric, and Hydrogen (HESH), Vectors of Hydrophobic, Steric, and Electronic properties (VHSE), Molecular Surface-Weighted Holistic Invariant Molecular (MS-WHIM), isotropic surface area-electronic charge index (ISA-ECI) and Z-scale, to describe antioxidative tripeptides as X-variables and antioxidant activities measured with ferric thiocyanate methods were as Y-variable. After elimination of outliers by Hotelling's T 2 method and residual analysis, six significant models were obtained describing the entire data set. According to cumulative squared multiple correlation coefficients ( R2), cumulative cross-validation coefficients ( Q2) and relative standard deviation for calibration set (RSD c), the qualities of models using DPPS, HESH, ISA-ECI, and VHSE descriptors are better ( R2 > 0.6, Q2 > 0.5, RSD c < 0.39) than that of models using MS-WHIM and Z-scale descriptors ( R2 < 0.6, Q2 < 0.5, RSD c > 0.44). Furthermore, the predictive ability of models using DPPS descriptor is best among the six descriptors systems (cumulative multiple correlation coefficient for predict set ( Rext2) > 0.7). It was concluded that the DPPS is better to describe the amino acid of antioxidative tripeptides. The results of DPPS descriptor reveal that the importance of the center amino acid and the N-terminal amino acid are far more than the importance of the C-terminal amino acid for antioxidative tripeptides. The hydrophobic (positively to activity) and electronic (negatively to activity) properties of the N-terminal amino acid are suggested to play the most important significance to activity, followed by the hydrogen bond (positively to activity) of the center amino acid. The N-terminal amino acid should be a high hydrophobic and low electronic amino acid (such as Ala, Gly, Val, and Leu); the center amino acid would be an amino acid that possesses high hydrogen bond property (such as base amino acid Arg, Lys, and His). The structural characteristics of antioxidative peptide be found in this paper may contribute to the further research of antioxidative mechanism.

Formalizing Knowledge in Multi-Scale Agent-Based Simulations

PubMed Central

Somogyi, Endre; Sluka, James P.; Glazier, James A.

2017-01-01

Multi-scale, agent-based simulations of cellular and tissue biology are increasingly common. These simulations combine and integrate a range of components from different domains. Simulations continuously create, destroy and reorganize constituent elements causing their interactions to dynamically change. For example, the multi-cellular tissue development process coordinates molecular, cellular and tissue scale objects with biochemical, biomechanical, spatial and behavioral processes to form a dynamic network. Different domain specific languages can describe these components in isolation, but cannot describe their interactions. No current programming language is designed to represent in human readable and reusable form the domain specific knowledge contained in these components and interactions. We present a new hybrid programming language paradigm that naturally expresses the complex multi-scale objects and dynamic interactions in a unified way and allows domain knowledge to be captured, searched, formalized, extracted and reused. PMID:29338063

Flame speed and self-similar propagation of expanding turbulent premixed flames.

PubMed

Chaudhuri, Swetaprovo; Wu, Fujia; Zhu, Delin; Law, Chung K

2012-01-27

In this Letter we present turbulent flame speeds and their scaling from experimental measurements on constant-pressure, unity Lewis number expanding turbulent flames, propagating in nearly homogeneous isotropic turbulence in a dual-chamber, fan-stirred vessel. It is found that the normalized turbulent flame speed as a function of the average radius scales as a turbulent Reynolds number to the one-half power, where the average radius is the length scale and the thermal diffusivity is the transport property, thus showing self-similar propagation. Utilizing this dependence it is found that the turbulent flame speeds from the present expanding flames and those from the Bunsen geometry in the literature can be unified by a turbulent Reynolds number based on flame length scales using recent theoretical results obtained by spectral closure of the transformed G equation.

Flame Speed and Self-Similar Propagation of Expanding Turbulent Premixed Flames

NASA Astrophysics Data System (ADS)

Chaudhuri, Swetaprovo; Wu, Fujia; Zhu, Delin; Law, Chung K.

2012-01-01

In this Letter we present turbulent flame speeds and their scaling from experimental measurements on constant-pressure, unity Lewis number expanding turbulent flames, propagating in nearly homogeneous isotropic turbulence in a dual-chamber, fan-stirred vessel. It is found that the normalized turbulent flame speed as a function of the average radius scales as a turbulent Reynolds number to the one-half power, where the average radius is the length scale and the thermal diffusivity is the transport property, thus showing self-similar propagation. Utilizing this dependence it is found that the turbulent flame speeds from the present expanding flames and those from the Bunsen geometry in the literature can be unified by a turbulent Reynolds number based on flame length scales using recent theoretical results obtained by spectral closure of the transformed G equation.

Fractal Signals & Space-Time Cartoons

NASA Astrophysics Data System (ADS)

Oetama, H. C. Jakob; Maksoed, W. H.

2016-03-01

In ``Theory of Scale Relativity'', 1991- L. Nottale states whereas ``scale relativity is a geometrical & fractal space-time theory''. It took in comparisons to ``a unified, wavelet based framework for efficiently synthetizing, analyzing ∖7 processing several broad classes of fractal signals''-Gregory W. Wornell:``Signal Processing with Fractals'', 1995. Furthers, in Fig 1.1. a simple waveform from statistically scale-invariant random process [ibid.,h 3 ]. Accompanying RLE Technical Report 566 ``Synthesis, Analysis & Processing of Fractal Signals'' as well as from Wornell, Oct 1991 herewith intended to deducts =a Δt + (1 - β Δ t) ...in Petersen, et.al: ``Scale invariant properties of public debt growth'',2010 h. 38006p2 to [1/{1- (2 α (λ) /3 π) ln (λ/r)}depicts in Laurent Nottale,1991, h 24. Acknowledgment devotes to theLates HE. Mr. BrigadierGeneral-TNI[rtd].Prof. Ir. HANDOJO.

Formalizing Knowledge in Multi-Scale Agent-Based Simulations.

PubMed

Somogyi, Endre; Sluka, James P; Glazier, James A

2016-10-01

Multi-scale, agent-based simulations of cellular and tissue biology are increasingly common. These simulations combine and integrate a range of components from different domains. Simulations continuously create, destroy and reorganize constituent elements causing their interactions to dynamically change. For example, the multi-cellular tissue development process coordinates molecular, cellular and tissue scale objects with biochemical, biomechanical, spatial and behavioral processes to form a dynamic network. Different domain specific languages can describe these components in isolation, but cannot describe their interactions. No current programming language is designed to represent in human readable and reusable form the domain specific knowledge contained in these components and interactions. We present a new hybrid programming language paradigm that naturally expresses the complex multi-scale objects and dynamic interactions in a unified way and allows domain knowledge to be captured, searched, formalized, extracted and reused.

Controlling carbon-nanotube-phospholipid solubility by curvature-dependent self-assembly.

PubMed

Määttä, Jukka; Vierros, Sampsa; Sammalkorpi, Maria

2015-03-12

Control of aqueous dispersion is central in the processing and usage of nanoscale hydrophobic objects. However, selecting dispersive agents based on the size and form of the hydrophobic object and the role of coating morphology in dispersion efficiency remain important open questions. Here, the effect of the substrate and the dispersing molecule curvature, as well as, the influence of dispersant concentration on the adsorption morphology are examined by molecular simulations of graphene and carbon nanotube (CNT) substrates with phospholipids of varying curvature as the dispersing agents. Lipid spontaneous curvature is increased from close to zero (effectively cylindrical lipid) to highly positive (effectively conical lipid) by studying double tailed dipalmitoylphosphadidylcholine (DPPC) and single tailed lysophosphadidylcholine (LPC) which differ in the number of acyl chains but have identical headgroup. We find that lipids are good dispersion agents for both planar and curved nanoparticles and induce a dispersive barrier nonsize selectively. Differences in dispersion efficiency arise from lipid headgroup density and their extension from the hydrophobic substrate in the adsorption morphology. We map the packing morphology contributing factors and report that the aggregate morphologies depend on the competition of interactions rising from (1) hydrophobicity driven maximization of lipid-substrate contacts and lipid self-adhesion, (2) tail bending energy cost, (3) preferential alignment along the graphitic substrate principal axes, and (4) lipid headgroup preferential packing. Curved substrates adjust the morphology by changing the balance between the interaction strengths. Jointly, the findings show substrate curvature and dimensions are a way to tune lipid adsorption to desired, self-assembling patterns. Besides engineering dispersion efficiency, the findings could bear significance in designing materials with defined molecular scale, molecular coatings for orientation specific CNT assembly or lipid-based molecular masks and patterning on graphene.

Smoothed particle hydrodynamics study of the roughness effect on contact angle and droplet flow

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

Shigorina, Elena; Kordilla, Jannes; Tartakovsky, Alexandre M.

We employ a pairwise force Smoothed Particle Hydrodynamics (PF-SPH) model to simulate sessile and transient droplets on rough hydrophobic and hydrophilic surfaces. PF-SPH allows for modeling of free surface flow without discretizing the air phase, which is achieved by imposing the surface tension and dynamic contact angles with pairwise interaction forces. We use the PF-SPH model to study the effect of surface roughness and microscopic contact angle on the effective contact angle and droplet dynamics. In the first part of this work, we investigate static contact angles of sessile droplets on rough surfaces in a shape of a sinusoidal functionmore » and made of rectangular bars placed on top of a flat surface. We find that the effective static contact angles of Cassie and Wenzel droplets on a rough surface are greater than the corresponding microscale static contact angles. As a result, microscale hydrophobic rough surfaces also show effective hydrophobic behavior. On the other hand, microscale hydrophilic surfaces may be macroscopically hydrophilic or hydrophobic, depending on the type of roughness. Next, we study the impact of the roughness orientation (i.e., an anisotropic roughness) and surface inclination on droplet flow velocities. Simulations show that droplet flow velocities are lower if the surface roughness is oriented perpendicular to the flow direction. If the predominant elements of surface roughness are in alignment with the flow direction, the flow velocities increase compared to smooth surfaces, which can be attributed to the decrease in fluid-solid contact area similar to the classical lotus effect. We demonstrate that linear scaling relationships between Bond and capillary number for droplet flow on flat surfaces also hold for flow on rough surfaces.« less

[Feasibility study on coke wastewater treatment using membrane bioreactor (MBR) system with complete sludge retention].

PubMed

Zhao, Wen-Tao; Huang, Xia; Lee, Duu-Jong; He, Miao; Yuan, Yuan

2009-11-01

A laboratory-scale submerged anaerobic-anoxic-oxic membrane bioreactor (A1/A2/O-MBR) system was used to treat real coke wastewater and operated continuously for 160 d with complete sludge retention. Pollutants removal performance of the system was investigated through long-term operation. The characteristics of dissolved organic matters (DOMs) in influent and effluent coke wastewater were analyzed using hydrophilic/hydrophobic fractionation, and further discussed based on fluorescence excitation-emission-matrix (EEM). The results showed that A1/A2/O-MBR system could stably remove 88.0% +/- 1.6% of COD, > 99.9% of volatile phenol, 99.4% +/- 0.2% of turbidity, and 98.3% +/- 1.9% of NH4(+) -N, with individual average effluent concentrations of 249 mg/L +/- 44 mg/L, 0.18 mg/L +/- 0.05 mg/L, 1.0 NTU +/- 0.2 NTU and 4.1 mg/L +/- 4.3 mg/L, respectively; moreover, the maximum TN removal rate also reached 74.9%. During the whole operation period, the MLVSS/MLSS appeared to be constant as 90.2% +/- 1.0% and no inorganic matters accumulation occurred. The observed sludge production (MLVSS/COD) decreased with time and stabilized at 0.035 kg/kg. DOMs in coke wastewater were fractionated as hydrophobic acids (HOA), hydrophobic neutrals (HON), hydrophobic bases (HOB) and hydrophilic substances (HIS); HOA was found to be the most abundant constituent in terms of DOC and color intensity both in influent and effluent, which accounted for 70% and 67% of total DOC, and 75% and 76% of total color intensity, respectively. Humic-like substances were suggested to be the major refractory organic and color-causing compounds coke wastewater effluent according to EEM analysis.

Large-scale preparation of clove essential oil and eugenol-loaded liposomes using a membrane contactor and a pilot plant.

PubMed

Sebaaly, Carine; Greige-Gerges, Hélène; Agusti, Géraldine; Fessi, Hatem; Charcosset, Catherine

2016-01-01

Based on our previous study where optimal conditions were defined to encapsulate clove essential oil (CEO) into liposomes at laboratory scale, we scaled-up the preparation of CEO and eugenol (Eug)-loaded liposomes using a membrane contactor (600 mL) and a pilot plant (3 L) based on the principle of ethanol injection method, both equipped with a Shirasu Porous Glass membrane for injection of the organic phase into the aqueous phase. Homogenous, stable, nanometric-sized and multilamellar liposomes with high phospholipid, Eug loading rates and encapsulation efficiency of CEO components were obtained. Saturation of phospholipids and drug concentration in the organic phase may control the liposome stability. Liposomes loaded with other hydrophobic volatile compounds could be prepared at large scale using the ethanol injection method and a membrane for injection.

Lubricant-Induced Crystallization of Itraconazole From Tablets Made of Electrospun Amorphous Solid Dispersion.

PubMed

Démuth, Balázs; Farkas, Attila; Balogh, Attila; Bartosiewicz, Karolina; Kállai-Szabó, Barnabás; Bertels, Johny; Vigh, Tamás; Mensch, Jurgen; Verreck, Geert; Van Assche, Ivo; Marosi, György; Nagy, Zsombor K

2016-09-01

Investigation of downstream processing of nanofibrous amorphous solid dispersions to generate tablet formulation is in a quite early phase. Development of high speed electrospinning opened up the possibility to study tableting of electrospun solid dispersions (containing polyvinylpyrrolidone-vinyl acetate and itraconazole [ITR] in this case). This work was conducted to investigate the influence of excipients on dissolution properties and the feasibility of scaled-up rotary press tableting. The dissolution rates from tablets proved to be mainly composition dependent. Magnesium stearate acted as a nucleation promoting agent (providing an active hydrophobic environment for crystallization of ITR) hindering the total dissolution of ITR. This crystallization process proved to be temperature dependent as well. However, the extent of dissolution of more than 95% was realizable when a less hydrophobic lubricant, sodium stearyl fumarate (soluble in the medium), was applied. Magnesium stearate induced crystallization even if it was put in the dissolution medium next to proper tablets. After optimization of the composition, scaled-up tableting on a rotary press was carried out. Appropriate dissolution of ITR from tablets was maintained for 3 months at 25°C/60% relative humidity. HPLC measurements confirmed that ITR was chemically stable both in the course of downstream processing and storage. Copyright © 2016 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

Structure and applications of a temperature responsive recombinant protein hydrogel based on silk- and elastin-like amino acid motifs

NASA Astrophysics Data System (ADS)

Drummy, Lawrence; Tomczak, Melanie; Macauliffe, Joseph; Vaia, Richard; Naik, Rajesh

2008-03-01

Proteins form the main components of many natural materials, and they can be designed to offer tailored functionality and material properties. Silk elastin-like proteins (SELP)s come from a family of repeat sequence protein polymers based on Bombyx mori silk and mammalian elastin that are recombinantly expressed in E. coli. SELP gels are formed by heating the protein solutions in order to induce physical crosslinking of the silk β-sheet regions, they contain approximately 80-90% water by weight and they can be used for encapsulation of enzymes or nanoparticles. For example, horseradish peroxidase demonstrates added resistance to drying and heat treatment when encapsulated in the gel matrix. During gel formation, small angle X-ray scattering shows intensity increases in two distinct regions of reciprocal space, one reversible with temperature and one irreversible. By fitting the scattering data to a unified power-law/Gunier model, morphological parameters are extracted. The thermally reversible intensity changes are attributed to a hydrophilic/hydrophobic transition in the elastin segments, while the irreversible intensity change is due to the crystalline regions formed by the silk blocks.

Chlorine resistant desalination membranes based on directly sulfonated poly(arylene ether sulfone) copolymers

DOEpatents

McGrath, James E [Blacksburg, VA; Park, Ho Bum [Austin, TX; Freeman, Benny D [Austin, TX

2011-10-04

The present invention provides a membrane, kit, and method of making a hydrophilic-hydrophobic random copolymer membrane. The hydrophilic-hydrophobic random copolymer membrane includes a hydrophilic-hydrophobic random copolymer. The hydrophilic-hydrophobic random copolymer includes one or more hydrophilic monomers having a sulfonated polyarylsulfone monomer and a second monomer and one or more hydrophobic monomers having a non-sulfonated third monomer and a fourth monomer. The sulfonated polyarylsulfone monomer introduces a sulfonate into the hydrophilic-hydrophobic random copolymer prior to polymerization.

Time Hierarchies and Model Reduction in Canonical Non-linear Models

PubMed Central

Löwe, Hannes; Kremling, Andreas; Marin-Sanguino, Alberto

2016-01-01

The time-scale hierarchies of a very general class of models in differential equations is analyzed. Classical methods for model reduction and time-scale analysis have been adapted to this formalism and a complementary method is proposed. A unified theoretical treatment shows how the structure of the system can be much better understood by inspection of two sets of singular values: one related to the stoichiometric structure of the system and another to its kinetics. The methods are exemplified first through a toy model, then a large synthetic network and finally with numeric simulations of three classical benchmark models of real biological systems. PMID:27708665

Optimal Hydrophobicity in Ring-Opening Metathesis Polymerization-Based Protein Mimics Required for siRNA Internalization.

PubMed

deRonde, Brittany M; Posey, Nicholas D; Otter, Ronja; Caffrey, Leah M; Minter, Lisa M; Tew, Gregory N

2016-06-13

Exploring the role of polymer structure for the internalization of biologically relevant cargo, specifically siRNA, is of critical importance to the development of improved delivery reagents. Herein, we report guanidinium-rich protein transduction domain mimics (PTDMs) based on a ring-opening metathesis polymerization scaffold containing tunable hydrophobic moieties that promote siRNA internalization. Structure-activity relationships using Jurkat T cells and HeLa cells were explored to determine how the length of the hydrophobic block and the hydrophobic side chain compositions of these PTDMs impacted siRNA internalization. To explore the hydrophobic block length, two different series of diblock copolymers were synthesized: one series with symmetric block lengths and one with asymmetric block lengths. At similar cationic block lengths, asymmetric and symmetric PTDMs promoted siRNA internalization in the same percentages of the cell population regardless of the hydrophobic block length; however, with 20 repeat units of cationic charge, the asymmetric block length had greater siRNA internalization, highlighting the nontrivial relationships between hydrophobicity and overall cationic charge. To further probe how the hydrophobic side chains impacted siRNA internalization, an additional series of asymmetric PTDMs was synthesized that featured a fixed hydrophobic block length of five repeat units that contained either dimethyl (dMe), methyl phenyl (MePh), or diphenyl (dPh) side chains and varied cationic block lengths. This series was further expanded to incorporate hydrophobic blocks consisting of diethyl (dEt), diisobutyl (diBu), and dicyclohexyl (dCy) based repeat units to better define the hydrophobic window for which our PTDMs had optimal activity. High-performance liquid chromatography retention times quantified the relative hydrophobicities of the noncationic building blocks. PTDMs containing the MePh, diBu, and dPh hydrophobic blocks were shown to have superior siRNA internalization capabilities compared to their more and less hydrophobic counterparts, demonstrating a critical window of relative hydrophobicity for optimal internalization. This better understanding of how hydrophobicity impacts PTDM-induced internalization efficiencies will help guide the development of future delivery reagents.

GUDM: Automatic Generation of Unified Datasets for Learning and Reasoning in Healthcare.

PubMed

Ali, Rahman; Siddiqi, Muhammad Hameed; Idris, Muhammad; Ali, Taqdir; Hussain, Shujaat; Huh, Eui-Nam; Kang, Byeong Ho; Lee, Sungyoung

2015-07-02

A wide array of biomedical data are generated and made available to healthcare experts. However, due to the diverse nature of data, it is difficult to predict outcomes from it. It is therefore necessary to combine these diverse data sources into a single unified dataset. This paper proposes a global unified data model (GUDM) to provide a global unified data structure for all data sources and generate a unified dataset by a "data modeler" tool. The proposed tool implements user-centric priority based approach which can easily resolve the problems of unified data modeling and overlapping attributes across multiple datasets. The tool is illustrated using sample diabetes mellitus data. The diverse data sources to generate the unified dataset for diabetes mellitus include clinical trial information, a social media interaction dataset and physical activity data collected using different sensors. To realize the significance of the unified dataset, we adopted a well-known rough set theory based rules creation process to create rules from the unified dataset. The evaluation of the tool on six different sets of locally created diverse datasets shows that the tool, on average, reduces 94.1% time efforts of the experts and knowledge engineer while creating unified datasets.

GUDM: Automatic Generation of Unified Datasets for Learning and Reasoning in Healthcare

PubMed Central

Ali, Rahman; Siddiqi, Muhammad Hameed; Idris, Muhammad; Ali, Taqdir; Hussain, Shujaat; Huh, Eui-Nam; Kang, Byeong Ho; Lee, Sungyoung

2015-01-01

A wide array of biomedical data are generated and made available to healthcare experts. However, due to the diverse nature of data, it is difficult to predict outcomes from it. It is therefore necessary to combine these diverse data sources into a single unified dataset. This paper proposes a global unified data model (GUDM) to provide a global unified data structure for all data sources and generate a unified dataset by a “data modeler” tool. The proposed tool implements user-centric priority based approach which can easily resolve the problems of unified data modeling and overlapping attributes across multiple datasets. The tool is illustrated using sample diabetes mellitus data. The diverse data sources to generate the unified dataset for diabetes mellitus include clinical trial information, a social media interaction dataset and physical activity data collected using different sensors. To realize the significance of the unified dataset, we adopted a well-known rough set theory based rules creation process to create rules from the unified dataset. The evaluation of the tool on six different sets of locally created diverse datasets shows that the tool, on average, reduces 94.1% time efforts of the experts and knowledge engineer while creating unified datasets. PMID:26147731

Simulating the minimum core for hydrophobic collapse in globular proteins.

PubMed Central

Tsai, J.; Gerstein, M.; Levitt, M.

1997-01-01

To investigate the nature of hydrophobic collapse considered to be the driving force in protein folding, we have simulated aqueous solutions of two model hydrophobic solutes, methane and isobutylene. Using a novel methodology for determining contacts, we can precisely follow hydrophobic aggregation as it proceeds through three stages: dispersed, transition, and collapsed. Theoretical modeling of the cluster formation observed by simulation indicates that this aggregation is cooperative and that the simulations favor the formation of a single cluster midway through the transition stage. This defines a minimum solute hydrophobic core volume. We compare this with protein hydrophobic core volumes determined from solved crystal structures. Our analysis shows that the solute core volume roughly estimates the minimum core size required for independent hydrophobic stabilization of a protein and defines a limiting concentration of nonpolar residues that can cause hydrophobic collapse. These results suggest that the physical forces driving aggregation of hydrophobic molecules in water is indeed responsible for protein folding. PMID:9416609

Scale dependence in species turnover reflects variance in species occupancy.

PubMed

McGlinn, Daniel J; Hurlbert, Allen H

2012-02-01

Patterns of species turnover may reflect the processes driving community dynamics across scales. While the majority of studies on species turnover have examined pairwise comparison metrics (e.g., the average Jaccard dissimilarity), it has been proposed that the species-area relationship (SAR) also offers insight into patterns of species turnover because these two patterns may be analytically linked. However, these previous links only apply in a special case where turnover is scale invariant, and we demonstrate across three different plant communities that over 90% of the pairwise turnover values are larger than expected based on scale-invariant predictions from the SAR. Furthermore, the degree of scale dependence in turnover was negatively related to the degree of variance in the occupancy frequency distribution (OFD). These findings suggest that species turnover diverges from scale invariance, and as such pairwise turnover and the slope of the SAR are not redundant. Furthermore, models developed to explain the OFD should be linked with those developed to explain species turnover to achieve a more unified understanding of community structure.

Bridging the physical scales in evolutionary biology: From protein sequence space to fitness of organisms and populations

PubMed Central

Bershtein, Shimon; Serohijos, Adrian W.R.; Shakhnovich, Eugene I.

2016-01-01

Bridging the gap between the molecular properties of proteins and organismal/population fitness is essential for understanding evolutionary processes. This task requires the integration of the several physical scales of biological organization, each defined by a distinct set of mechanisms and constraints, into a single unifying model. The molecular scale is dominated by the constraints imposed by the physico-chemical properties of proteins and their substrates, which give rise to trade-offs and epistatic (non-additive) effects of mutations. At the systems scale, biological networks modulate protein expression and can either buffer or enhance the fitness effects of mutations. The population scale is influenced by the mutational input, selection regimes, and stochastic changes affecting the size and structure of populations, which eventually determine the evolutionary fate of mutations. Here, we summarize the recent advances in theory, computer simulations, and experiments that advance our understanding of the links between various physical scales in biology. PMID:27810574

Bridging the physical scales in evolutionary biology: from protein sequence space to fitness of organisms and populations.

PubMed

Bershtein, Shimon; Serohijos, Adrian Wr; Shakhnovich, Eugene I

2017-02-01

Bridging the gap between the molecular properties of proteins and organismal/population fitness is essential for understanding evolutionary processes. This task requires the integration of the several physical scales of biological organization, each defined by a distinct set of mechanisms and constraints, into a single unifying model. The molecular scale is dominated by the constraints imposed by the physico-chemical properties of proteins and their substrates, which give rise to trade-offs and epistatic (non-additive) effects of mutations. At the systems scale, biological networks modulate protein expression and can either buffer or enhance the fitness effects of mutations. The population scale is influenced by the mutational input, selection regimes, and stochastic changes affecting the size and structure of populations, which eventually determine the evolutionary fate of mutations. Here, we summarize the recent advances in theory, computer simulations, and experiments that advance our understanding of the links between various physical scales in biology. Copyright © 2016 Elsevier Ltd. All rights reserved.

Combined rasagiline and antidepressant use in Parkinson disease in the ADAGIO study: effects on nonmotor symptoms and tolerability.

PubMed

Smith, Kara M; Eyal, Eli; Weintraub, Daniel

2015-01-01

Depression, cognitive impairment, and other nonmotor symptoms (NMSs) are common early in Parkinson disease (PD) and may be in part due to disease-related dopamine deficiency. Many patients with PD are treated with antidepressants for NMSs, and the effect of the combination of PD medications that enhance dopamine neurotransmission and antidepressants on NMSs has not been studied. We report the effects of the addition of a monoamine oxidase B inhibitor, rasagiline, to antidepressant treatment in PD. To evaluate the effect of rasagiline on depression, cognition, and other PD NMSs in patients taking an antidepressant in the Attenuation of Disease Progression With Azilect Given Once Daily (ADAGIO) study. The ADAGIO study was a double-blind, placebo-controlled, delayed-start trial of rasagiline in de novo PD. In this exploratory post hoc analysis, we analyzed patients taking an antidepressant during the 36-week phase 1 period, in which patients were randomized to rasagiline (1 or 2 mg/d) or placebo. We evaluated the change in NMSs in patients taking an antidepressant and rasagiline compared with those taking placebo. The NMSs were assessed by Movement Disorder Society-sponsored revision of the Unified Parkinson's Disease Rating Scale Nonmotor Experiences of Daily Living, the original Unified Parkinson's Disease Rating Scale, and the Parkinson Fatigue Scale. A total of 191 of the 1174 patients (16.3%) were treated with antidepressants during phase 1 and provided efficacy data. Depression and cognition scores revealed significantly less worsening in the rasagiline group compared with the placebo group (differences in Movement Disorder Society-sponsored revision of the Unified Parkinson's Disease Rating Scale item-adjusted means [SEs], -0.19 [0.10], P = .048, and -0.20 [0.05], P < .001, respectively). Parkinson Fatigue Scale (mean [SE] difference, -0.42 [0.09], P < .001) and daytime sleepiness (mean [SE] difference, -0.24 [0.09], P = .006) scores also revealed significantly less worsening in the rasagiline group compared with placebo. There was a nonsignificant trend toward less worsening in apathy and no significant between-group differences in anxiety or sleep. The effect on depression remained significant after controlling for improvement in motor symptoms (mean [SE] difference, -0.23 [0.09], P = .009). There were no serious adverse events in the combined rasagiline-antidepressant group suggestive of serotonin syndrome. The combination of rasagiline and antidepressants in patients with de novo PD is associated with reduced worsening of a range of NMSs in preliminary analyses. Adverse effects appear uncommon with this combination. These findings suggest a role for dopamine-enhancing therapies in NMSs in early PD and encourage further study and confirmation. clinicaltrials.gov Identifier: NCT00256204.

GFDL's unified regional-global weather-climate modeling system with variable resolution capability for severe weather predictions and regional climate simulations

NASA Astrophysics Data System (ADS)

Lin, S. J.

2015-12-01

The NOAA/Geophysical Fluid Dynamics Laboratory has been developing a unified regional-global modeling system with variable resolution capabilities that can be used for severe weather predictions (e.g., tornado outbreak events and cat-5 hurricanes) and ultra-high-resolution (1-km) regional climate simulations within a consistent global modeling framework. The fundation of this flexible regional-global modeling system is the non-hydrostatic extension of the vertically Lagrangian dynamical core (Lin 2004, Monthly Weather Review) known in the community as FV3 (finite-volume on the cubed-sphere). Because of its flexability and computational efficiency, the FV3 is one of the final candidates of NOAA's Next Generation Global Prediction System (NGGPS). We have built into the modeling system a stretched (single) grid capability, a two-way (regional-global) multiple nested grid capability, and the combination of the stretched and two-way nests, so as to make convection-resolving regional climate simulation within a consistent global modeling system feasible using today's High Performance Computing System. One of our main scientific goals is to enable simulations of high impact weather phenomena (such as tornadoes, thunderstorms, category-5 hurricanes) within an IPCC-class climate modeling system previously regarded as impossible. In this presentation I will demonstrate that it is computationally feasible to simulate not only super-cell thunderstorms, but also the subsequent genesis of tornadoes using a global model that was originally designed for century long climate simulations. As a unified weather-climate modeling system, we evaluated the performance of the model with horizontal resolution ranging from 1 km to as low as 200 km. In particular, for downscaling studies, we have developed various tests to ensure that the large-scale circulation within the global varaible resolution system is well simulated while at the same time the small-scale can be accurately captured within the targeted high resolution region.

A new general circulation model of Jupiter's atmosphere based on the UKMO Unified Model: Three-dimensional evolution of isolated vortices and zonal jets in mid-latitudes

NASA Astrophysics Data System (ADS)

Yamazaki, Y. H.; Skeet, D. R.; Read, P. L.

2004-04-01

We have been developing a new three-dimensional general circulation model for the stratosphere and troposphere of Jupiter based on the dynamical core of a portable version of the Unified Model of the UK Meteorological Office. Being one of the leading terrestrial GCMs, employed for operational weather forecasting and climate research, the Unified Model has been thoroughly tested and performance tuned for both vector and parallel computers. It is formulated as a generalized form of the standard primitive equations to handle a thick atmosphere, using a scaled pressure as the vertical coordinate. It is able to accurately simulate the dynamics of a three-dimensional fully compressible atmosphere on the whole or a part of a spherical shell at high spatial resolution in all three directions. Using the current version of the GCM, we examine the characteristics of the Jovian winds in idealized configurations based on the observed vertical structure of temperature. Our initial focus is on the evolution of isolated eddies in the mid-latitudes. Following a brief theoretical investigation of the vertical structure of the atmosphere, limited-area cyclic channel domains are used to numerically investigate the nonlinear evolution of the mid-latitude winds. First, the evolution of deep and shallow cyclones and anticyclones are tested in the atmosphere at rest to identify a preferred horizontal and vertical structure of the vortices. Then, the dependency of the migration characteristics of the vortices are investigated against modelling parameters to find that it is most sensitive to the horizontal diffusion. We also examine the hydrodynamical stability of observed subtropical jets in both northern and southern hemispheres in the three-dimensional nonlinear model as initial value problems. In both cases, it was found that the prominent jets are unstable at various scales and that vorteces of various sizes are generated including those comparable to the White Ovals and the Great Red Spot.

A unified statistical approach to non-negative matrix factorization and probabilistic latent semantic indexing

PubMed Central

Wang, Guoli; Ebrahimi, Nader

2014-01-01

Non-negative matrix factorization (NMF) is a powerful machine learning method for decomposing a high-dimensional nonnegative matrix V into the product of two nonnegative matrices, W and H, such that V ∼ W H. It has been shown to have a parts-based, sparse representation of the data. NMF has been successfully applied in a variety of areas such as natural language processing, neuroscience, information retrieval, image processing, speech recognition and computational biology for the analysis and interpretation of large-scale data. There has also been simultaneous development of a related statistical latent class modeling approach, namely, probabilistic latent semantic indexing (PLSI), for analyzing and interpreting co-occurrence count data arising in natural language processing. In this paper, we present a generalized statistical approach to NMF and PLSI based on Renyi's divergence between two non-negative matrices, stemming from the Poisson likelihood. Our approach unifies various competing models and provides a unique theoretical framework for these methods. We propose a unified algorithm for NMF and provide a rigorous proof of monotonicity of multiplicative updates for W and H. In addition, we generalize the relationship between NMF and PLSI within this framework. We demonstrate the applicability and utility of our approach as well as its superior performance relative to existing methods using real-life and simulated document clustering data. PMID:25821345

A unified statistical approach to non-negative matrix factorization and probabilistic latent semantic indexing.

PubMed

Devarajan, Karthik; Wang, Guoli; Ebrahimi, Nader

2015-04-01

Non-negative matrix factorization (NMF) is a powerful machine learning method for decomposing a high-dimensional nonnegative matrix V into the product of two nonnegative matrices, W and H , such that V ∼ W H . It has been shown to have a parts-based, sparse representation of the data. NMF has been successfully applied in a variety of areas such as natural language processing, neuroscience, information retrieval, image processing, speech recognition and computational biology for the analysis and interpretation of large-scale data. There has also been simultaneous development of a related statistical latent class modeling approach, namely, probabilistic latent semantic indexing (PLSI), for analyzing and interpreting co-occurrence count data arising in natural language processing. In this paper, we present a generalized statistical approach to NMF and PLSI based on Renyi's divergence between two non-negative matrices, stemming from the Poisson likelihood. Our approach unifies various competing models and provides a unique theoretical framework for these methods. We propose a unified algorithm for NMF and provide a rigorous proof of monotonicity of multiplicative updates for W and H . In addition, we generalize the relationship between NMF and PLSI within this framework. We demonstrate the applicability and utility of our approach as well as its superior performance relative to existing methods using real-life and simulated document clustering data.

Simultaneous factor analysis of organic particle and gas mass spectra: AMS and PTR-MS measurements at an urban site

NASA Astrophysics Data System (ADS)

Slowik, J. G.; Vlasenko, A.; McGuire, M.; Evans, G. J.; Abbatt, J. P. D.

2009-03-01

During the winter component of the SPORT (Seasonal Particle Observations in the Region of Toronto) field campaign, particulate non-refractory chemical composition and concentration of selected volatile organic compounds (VOCs) were measured by an Aerodyne time-of-flight aerosol mass spectrometer (AMS) and a proton transfer reaction-mass spectrometer (PTR-MS), respectively. Sampling was performed in downtown Toronto ~15 m from a major road. The mass spectra from the AMS and PTR-MS were combined into a unified dataset, which was analyzed using positive matrix factorization (PMF). The two instruments were given equal weight in the PMF analysis by application of a scaling factor to the uncertainties of each instrument. A residual based metric, Δesc, was used to evaluate the relative weight. The PMF analysis yielded a 5-factor solution that included factors characteristic of regional transport, local traffic emissions, charbroiling, and oxidative processing. The unified dataset provides information on particle and VOC sources and atmospheric processing that cannot be obtained from the datasets of the individual instruments, such as apportionment of oxygenated VOCs to direct emission sources vs. secondary reaction products, improved correlation of oxygenated aerosol factors with photochemical age, and increased detail regarding the composition of oxygenated organic aerosol factors. This analysis represents the first application of PMF to a unified AMS/PTR-MS dataset.

CMB-galaxy correlation in Unified Dark Matter scalar field cosmologies

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

Bertacca, Daniele; Bartolo, Nicola; Matarrese, Sabino

We present an analysis of the cross-correlation between the CMB and the large-scale structure (LSS) of the Universe in Unified Dark Matter (UDM) scalar field cosmologies. We work out the predicted cross-correlation function in UDM models, which depends on the speed of sound of the unified component, and compare it with observations from six galaxy catalogues (NVSS, HEAO, 2MASS, and SDSS main galaxies, luminous red galaxies, and quasars). We sample the value of the speed of sound and perform a likelihood analysis, finding that the UDM model is as likely as the ΛCDM, and is compatible with observations for amore » range of values of c{sub ∞} (the value of the sound speed at late times) on which structure formation depends. In particular, we obtain an upper bound of c{sub ∞}{sup 2} ≤ 0.009 at 95% confidence level, meaning that the ΛCDM model, for which c{sub ∞}{sup 2} = 0, is a good fit to the data, while the posterior probability distribution peaks at the value c{sub ∞}{sup 2} = 10{sup −4} . Finally, we study the time dependence of the deviation from ΛCDM via a tomographic analysis using a mock redshift distribution and we find that the largest deviation is for low-redshift sources, suggesting that future low-z surveys will be best suited to constrain UDM models.« less

Kinetics of Cation and Oxyanion Adsorption and Desorption on Ferrihydrite: Roles of Ferrihydrite Binding Sites and a Unified Model

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

Tian, Lei; Shi, Zhenqing; Lu, Yang

Understanding the kinetics of toxic ion reactions with ferrihydrite is crucial for predicting the dynamic behavior of contaminants in soil environments. In this study, the kinetics of As(V), Cr(VI), Cu, and Pb adsorption and desorption on ferrihydrite were investigated with a combination of laboratory macroscopic experiments, microscopic investigation and mechanistic modeling. The rates of As(V), Cr(VI), Cu, and Pb adsorption and desorption on ferrihydrite, as systematically studied using a stirred-flow method, was highly dependent on the reaction pH and metal concentrations and varied significantly among four metals. Spherical aberration-corrected scanning transmission electron microscopy (Cs-STEM) showed, at sub-nano scales, all fourmore » metals were distributed within the ferrihydrite particle aggregates homogeneously after adsorption reactions, with no evidence of surface diffusion-controlled processes. Based on experimental results, we developed a unifying kinetics model for both cation and oxyanion adsorption/desorption on ferrihydrite based on the mechanistic-based equilibrium model CD-MUSIC. Overall, the model described the kinetic results well, and we quantitatively demonstrated how the equilibrium properties of the cation and oxyanion binding to various ferrihydrite sites affected the adsorption and desorption rates. Our results provided a unifying quantitative modeling method for the kinetics of both cation and oxyanion adsorption/desorption on iron minerals.« less

Predicting crystal growth via a unified kinetic three-dimensional partition model

NASA Astrophysics Data System (ADS)

Anderson, Michael W.; Gebbie-Rayet, James T.; Hill, Adam R.; Farida, Nani; Attfield, Martin P.; Cubillas, Pablo; Blatov, Vladislav A.; Proserpio, Davide M.; Akporiaye, Duncan; Arstad, Bjørnar; Gale, Julian D.

2017-04-01

Understanding and predicting crystal growth is fundamental to the control of functionality in modern materials. Despite investigations for more than one hundred years, it is only recently that the molecular intricacies of these processes have been revealed by scanning probe microscopy. To organize and understand this large amount of new information, new rules for crystal growth need to be developed and tested. However, because of the complexity and variety of different crystal systems, attempts to understand crystal growth in detail have so far relied on developing models that are usually applicable to only one system. Such models cannot be used to achieve the wide scope of understanding that is required to create a unified model across crystal types and crystal structures. Here we describe a general approach to understanding and, in theory, predicting the growth of a wide range of crystal types, including the incorporation of defect structures, by simultaneous molecular-scale simulation of crystal habit and surface topology using a unified kinetic three-dimensional partition model. This entails dividing the structure into ‘natural tiles’ or Voronoi polyhedra that are metastable and, consequently, temporally persistent. As such, these units are then suitable for re-construction of the crystal via a Monte Carlo algorithm. We demonstrate our approach by predicting the crystal growth of a diverse set of crystal types, including zeolites, metal-organic frameworks, calcite, urea and L-cystine.

Chimaera simulation of complex states of flowing matter

PubMed Central

2016-01-01

We discuss a unified mesoscale framework (chimaera) for the simulation of complex states of flowing matter across scales of motion. The chimaera framework can deal with each of the three macro–meso–micro levels through suitable ‘mutations’ of the basic mesoscale formulation. The idea is illustrated through selected simulations of complex micro- and nanoscale flows. This article is part of the themed issue ‘Multiscale modelling at the physics–chemistry–biology interface’. PMID:27698031

What Quasars Really Look Like: Unification of the Emission and Absorption Line Regions

NASA Technical Reports Server (NTRS)

Elvis, Martin

2000-01-01

We propose a simple unifying structure for the inner regions of quasars and AGN. This empirically derived model links together the broad absorption line (BALS), the narrow UV/X-ray ionized absorbers, the BELR, and the 5 Compton scattering/fluorescing regions into a single structure. The model also suggests an alternative origin for the large-scale bi-conical outflows. Some other potential implications of this structure are discussed.

Real life evaluation of safinamide effectiveness in Parkinson's disease.

PubMed

Mancini, Francesca; Di Fonzo, Alessio; Lazzeri, Giulia; Borellini, Linda; Silani, Vincenzo; Lacerenza, Marco; Comi, Cristoforo

2018-04-01

In this retrospective study, we evaluated both efficacy and effectiveness of safinamide 50 and 100 mg in the treatment of motor fluctuations and disabling dyskinesias in a cohort of patients with idiopathic Parkinson's disease (PD). Ninety-one PD patients were evaluated during the first year of commercialization of the drug, both prior to starting safinamide and at the last available follow-up. Evaluations were based on the Unified Parkinson's Disease Scale part III (UPDRS III), Hoehn & Yahr (HY), Unified Dyskinesia Rating Scale (UDysRS) walking and balance item 9 score, daily time spent in OFF and in ON with disabling dyskinesias (1 week diary), mean daily dose of levodopa (LD), dopamine-agonists (DA), catechol-O-methyl transferase inhibitor (COMT-I), monoamine oxidase B inhibitor (MAOB-I), and their LD equivalent dose (LEDD). Eight patients withdrew safinamide within the first month for minor side effects. At the follow-up evaluation, after a mean time with safinamide of 7.5 months ± 3.4, all patients showed a significant improvement of all the scale scores, except for HY, and of the daily dosages of the drugs and the LEDD. The same results were shown by PD patients treated with safinamide 50 mg and patients who started safinamide without switching from a previous MAOBI. PD patients with safinamide 100 mg and patients who started safinamide switching from a previous MAOBI significantly improved in time spent in OFF and LEDD. In conclusion, safinamide is safe and effective in improving motor complications in patients with idiopathic PD and can be considered a useful levodopa sparing strategy.

Fast Particle Methods for Multiscale Phenomena Simulations

NASA Technical Reports Server (NTRS)

Koumoutsakos, P.; Wray, A.; Shariff, K.; Pohorille, Andrew

2000-01-01

We are developing particle methods oriented at improving computational modeling capabilities of multiscale physical phenomena in : (i) high Reynolds number unsteady vortical flows, (ii) particle laden and interfacial flows, (iii)molecular dynamics studies of nanoscale droplets and studies of the structure, functions, and evolution of the earliest living cell. The unifying computational approach involves particle methods implemented in parallel computer architectures. The inherent adaptivity, robustness and efficiency of particle methods makes them a multidisciplinary computational tool capable of bridging the gap of micro-scale and continuum flow simulations. Using efficient tree data structures, multipole expansion algorithms, and improved particle-grid interpolation, particle methods allow for simulations using millions of computational elements, making possible the resolution of a wide range of length and time scales of these important physical phenomena.The current challenges in these simulations are in : [i] the proper formulation of particle methods in the molecular and continuous level for the discretization of the governing equations [ii] the resolution of the wide range of time and length scales governing the phenomena under investigation. [iii] the minimization of numerical artifacts that may interfere with the physics of the systems under consideration. [iv] the parallelization of processes such as tree traversal and grid-particle interpolations We are conducting simulations using vortex methods, molecular dynamics and smooth particle hydrodynamics, exploiting their unifying concepts such as : the solution of the N-body problem in parallel computers, highly accurate particle-particle and grid-particle interpolations, parallel FFT's and the formulation of processes such as diffusion in the context of particle methods. This approach enables us to transcend among seemingly unrelated areas of research.

Relationship Between Voice and Motor Disabilities of Parkinson's Disease.

PubMed

Majdinasab, Fatemeh; Karkheiran, Siamak; Soltani, Majid; Moradi, Negin; Shahidi, Gholamali

2016-11-01

To evaluate voice of Iranian patients with Parkinson's disease (PD) and find any relationship between motor disabilities and acoustic voice parameters as speech motor components. We evaluated 27 Farsi-speaking PD patients and 21 age- and sex-matched healthy persons as control. Motor performance was assessed by the Unified Parkinson's Disease Rating Scale part III and Hoehn and Yahr rating scale in the "on" state. Acoustic voice evaluation, including fundamental frequency (f0), standard deviation of f0, minimum of f0, maximum of f0, shimmer, jitter, and harmonic to noise ratio, was done using the Praat software via /a/ prolongation. No difference was seen between the voice of the patients and the voice of the controls. f0 and its variation had a significant correlation with the duration of the disease, but did not have any relationships with the Unified Parkinson's Disease Rating Scale part III. Only limited relationship was observed between voice and motor disabilities. Tremor is an important main feature of PD that affects motor and phonation systems. Females had an older age at onset, more prolonged disease, and more severe motor disabilities (not statistically significant), but phonation disorders were more frequent in males and showed more relationship with severity of motor disabilities. Voice is affected by PD earlier than many other motor components and is more sensitive to disease progression. Tremor is the most effective part of PD that impacts voice. PD has more effect on voice of male versus female patients. Copyright © 2016 The Voice Foundation. Published by Elsevier Inc. All rights reserved.

Two regimes of flux scaling in axially homogeneous turbulent convection in vertical tube

NASA Astrophysics Data System (ADS)

Pawar, Shashikant S.; Arakeri, Jaywant H.

2016-08-01

From experiments of axially homogeneous turbulent convection in a vertical tube using heat (Prandtl number Pr≃6 ) and brine (Pr≃600 ) we show that at sufficiently high Rayleigh numbers (Rag), the Nusselt number Nug˜(RagPr)1/2, which corresponds to the so-called ultimate regime scaling. In heat experiments below certain Rag,however,there is transition to a new regime, Nug˜(RagPr)0.3. This transition also seems to exist in earlier reported data for Pr=1 and Pr≃600 , at different Rag. However, the transition occurs at a single Grashof number, Grgc≃1.6 ×105 , and unified flux scalings for Pr≥1 , Nug/Pr˜Grg0.3, and Nug/Pr˜Grg1/2 can be given for the two regimes.

The contribution of water soluble and water insoluble organic fractions to oxygen uptake rate during high rate composting.

PubMed

Giuliana, D'Imporzano; Fabrizio, Adani

2007-02-01

This study aims to establish the contribution of the water soluble and water insoluble organic fractions to total oxygen uptake rate during high rate composting process of a mixture of organic fraction of municipal solid waste and lignocellulosic material. This mixture was composted using a 20 l self-heating pilot scale composter for 250 h. The composter was fully equipped to record both the biomass-temperature and oxygen uptake rate. Representative compost samples were taken at 0, 70, 100, 110, 160, and 250 h from starting time. Compost samples were fractionated in water soluble and water insoluble fractions. The water soluble fraction was then fractionated in hydrophilic, hydrophobic, and neutral hydrophobic fractions. Each fraction was then studied using quantitative (total organic carbon) and qualitative analysis (diffuse reflectance infrared spectroscopy and biodegradability test). Oxygen uptake rates were high during the initial stages of the process due to rapid degradation of the soluble degradable organic fraction (hydrophilic plus hydrophobic fractions). Once this fraction was depleted, polymer hydrolysis accounted for most of the oxygen uptake rate. Finally, oxygen uptake rate could be modeled using a two term kinetic. The first term provides the oxygen uptake rate resulting from the microbial growth kinetic type on easily available, no-limiting substrate (soluble fraction), while the second term considers the oxygen uptake rate caused by the degradation of substrate produced by polymer hydrolysis.

Hydrophobic interaction chromatography in dual salt system increases protein binding capacity.

PubMed

Senczuk, Anna M; Klinke, Ralph; Arakawa, Tsutomu; Vedantham, Ganesh; Yigzaw, Yinges

2009-08-01

Hydrophobic interaction chromatography (HIC) uses weakly hydrophobic resins and requires a salting-out salt to promote protein-resin interaction. The salting-out effects increase with protein and salt concentration. Dynamic binding capacity (DBC) is dependent on the binding constant, as well as on the flow characteristics during sample loading. DBC increases with the salt concentration but decreases with increasing flow rate. Dynamic and operational binding capacity have a major raw material cost/processing time impact on commercial scale production of monoclonal antibodies. In order to maximize DBC the highest salt concentration without causing precipitation is used. We report here a novel method to maintain protein solubility while increasing the DBC by using a combination of two salting-out salts (referred to as dual salt). In a series of experiments, we explored the dynamic capacity of a HIC resin (TosoBioscience Butyl 650M) with combinations of salts. Using a model antibody, we developed a system allowing us to increase the dynamic capacity up to twofold using the dual salt system over traditional, single salt system. We also investigated the application of this novel approach to several other proteins and salt combinations, and noted a similar protein solubility and DBC increase. The observed increase in DBC in the dual salt system was maintained at different linear flow rates and did not impact selectivity.

Molecular dynamics simulations of the adsorption of bone morphogenetic protein-2 on surfaces with medical relevance.

PubMed

Utesch, Tillmann; Daminelli, Grazia; Mroginski, Maria Andrea

2011-11-01

Bone morphogenetic protein-2 (BMP-2) plays a crucial role in osteoblast differentiation and proliferation. Its effective therapeutic use for ectopic bone and cartilage regeneration depends, among other factors, on the interaction with the carrier at the implant site. In this study, we used classical molecular dynamics (MD) and a hybrid approach of steered molecular dynamics (SMD) combined with MD simulations to investigate the initial stages of the adsorption of BMP-2 when approaching two implant surfaces, hydrophobic graphite and hydrophilic titanium dioxide rutile. Surface adsorption was evaluated for six different orientations of the protein, two end-on and four side-on, in explicit water environment. On graphite, we observed a weak but stable adsorption. Depending on the initial orientation, hydrophobic patches as well as flexible loops of the protein were involved in the interaction with graphite. On the contrary, BMP-2 adsorbed only loosely to hydrophilic titanium dioxide. Despite a favorable interaction energy between protein and the TiO(2) surface, the rapid formation of a two-layer water structure prevented the direct interaction between protein and titanium dioxide. The first water adlayer had a strong repulsive effect on the protein, while the second attracted the protein toward the surface. For both surfaces, hydrophobic graphite and hydrophilic titanium dioxide, denaturation of BMP-2 induced by adsorption was not observed on the nanosecond time scale.

Silica nano-particle super-hydrophobic surfaces: the effects of surface morphology and trapped air pockets on hydrodynamic drainage forces.

PubMed

Chan, Derek Y C; Uddin, Md Hemayet; Cho, Kwun L; Liaw, Irving I; Lamb, Robert N; Stevens, Geoffrey W; Grieser, Franz; Dagastine, Raymond R

2009-01-01

We used atomic force microscopy to study dynamic forces between a rigid silica sphere (radius approximately 45 microm) and a silica nano-particle super-hydrophobic surface (SNP-SHS) in aqueous electrolyte, in the presence and absence of surfactant. Characterization of the SNP-SHS surface in air showed a surface roughness of up to two microns. When in contact with an aqueous phase, the SNP-SHS traps large, soft and stable air pockets in the surface interstices. The inherent roughness of the SNP-SHS together with the trapped air pockets are responsible for the superior hydrophobic properties of SNP-SHS such as high equilibrium contact angle (> 140 degrees) of water sessile drops on these surfaces and low hydrodynamic friction as observed in force measurements. We also observed that added surfactants adsorbed at the surface of air pockets magnified hydrodynamic interactions involving the SNP-SHS. The dynamic forces between the same silica sphere and a laterally smooth mica surface showed that the fitted Navier slip lengths using the Reynolds lubrication model were an order of magnitude larger than the length scale of the sphere surface roughness. The surface roughness and the lateral heterogeneity of the SNP-SHS hindered attempts to characterize the dynamic response using the Reynolds lubrication model even when augmented with a Navier slip boundary.

Dielectric and mechanical investigations on the hydrophilicity and hydrophobicity of polyethylene oxide modified on a silicon surface

DOE PAGES

Shang, Jing; Hong, Kunlun; Wang, Tao; ...

2016-10-02

Here, polyethylene oxide (PEO) has been widely used in biomedical fields. The antibiofouling property of the PEO-modified surface has been extensively investigated but is far from being fully understood. A series of PEOs with narrowly distributed molecular weight (M w), synthesized with the technique of high vacuum anionic polymerization, have been successfully grafted onto the surface of silicon wafers. The power-law relationship between the thickness of the monolayer versus the M w of the grafted PEO shows a scaling of 0.3, indicating compact condensing of the chains. The static contact angles show higher hydrophobicity for the layer of PEO withmore » higher M w, which can be attributed to the closely packed conformation of the chains with high density. The frequency shift of the contact resonance indicates that the Young’s modulus decreases and the loss factor increases with the increase in the M w of PEO and the thickness of the PEO layers. Dielectric spectroscopy of bare or PEO-grafted wafers in the aqueous solutions reveals an interfacial polarization, which results from compositional and structural changes in the interface layer and depends on temperatures and salt concentrations. At a given grafting density, the PEO chains are swollen in pure water, demonstrating hydrophilic behavior, whereas they collapse in salt solutions, showing hydrophobic characteristics.« less

The role of material flexibility on the drying transition of water between hydrophobic objects: A thermodynamic analysis

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

Altabet, Y. Elia; Debenedetti, Pablo G., E-mail: pdebene@princeton.edu

2014-11-14

Liquid water confined between hydrophobic objects of sufficient size becomes metastable with respect to its vapor at separations smaller than a critical drying distance. Macroscopic thermodynamic arguments predicting this distance have been restricted to the limit of perfectly rigid confining materials. However, no material is perfectly rigid and it is of interest to account for this fact in the thermodynamic analysis. We present a theory that combines the current macroscopic theory with the thermodynamics of elasticity to derive an expression for the critical drying distance for liquids confined between flexible materials. The resulting expression is the sum of the well-knownmore » drying distance for perfectly rigid confining materials and a new term that accounts for flexibility. Thermodynamic arguments show that this new term is necessarily positive, meaning that flexibility increases the critical drying distance. To study the expected magnitude and scaling behavior of the flexible term, we consider the specific case of water and present an example of drying between thin square elastic plates that are simply supported along two opposite edges and free at the remaining two. We find that the flexible term can be the same order of magnitude or greater than the rigid solution for materials of biological interest at ambient conditions. In addition, we find that when the rigid solution scales with the characteristic size of the immersed objects, the flexible term is independent of size and vice versa. Thus, the scaling behavior of the overall drying distance will depend on the relative weights of the rigid and flexible contributions.« less

Triolein embedded cellulose acetate membrane as a tool to evaluate sequestration of PAHs in lake sediment core at large temporal scale.

PubMed

Tao, Yuqiang; Xue, Bin; Yao, Shuchun; Deng, Jiancai; Gui, Zhifan

2012-04-03

Although numerous studies have addressed sequestration of hydrophobic organic compounds (HOCs) in laboratory, little attention has been paid to its evaluation method in field at large temporal scale. A biomimetic tool, triolein embedded cellulose acetate membrane (TECAM), was therefore tested to evaluate sequestration of six PAHs with various hydrophobicity in a well-dated sediment core sampled from Nanyi Lake, China. Properties of sediment organic matter (OM) varying with aging time dominated the sequestration of PAHs in the sediment core. TECAM-sediment accumulation factors (MSAFs) of the PAHs declined with aging time, and significantly correlated with the corresponding biota-sediment accumulation factors (BSAFs) for gastropod (Bellamya aeruginosa) simultaneously incubated in the same sediment slices. Sequestration rates of the PAHs in the sediment core evaluated by TECAM were much lower than those obtained from laboratory study. The relationship between relative availability for TECAM (MSAF(t)/MSAF(0)) and aging time followed the first order exponential decay model. MSAF(t)/MSAF(0) was well-related to the minor changes of the properties of OM varying with aging time. Compared with chemical extraction, sequestration reflected by TECAM was much closer to that by B. aeruginosa. In contrast to B. aeruginosa, TECAM could avoid metabolism and the influences from feeding and other behaviors of organisms, and it is much easier to deploy and ready in laboratory. Hence TECAM provides an effective and convenient way to study sequestration of PAHs and probably other HOCs in field at large temporal scale.

Influence of impurities and contact scale on the lubricating properties of bovine submaxillary mucin (BSM) films on a hydrophobic surface.

PubMed

Nikogeorgos, Nikolaos; Madsen, Jan Busk; Lee, Seunghwan

2014-10-01

Lubricating properties of bovine submaxillary mucin (BSM) on a compliant, hydrophobic surface were studied as influenced by impurities, in particular bovine serum albumin (BSA), at macro and nanoscale contacts by means of pin-on-disk tribometry and friction force microscopy (FFM), respectively. At both contact scales, the purity of BSM and the presence of BSA were quantitatively discriminated. The presence of BSA was responsible for higher frictional forces observed from BSM samples containing relatively larger amount of BSA. But, the mechanisms contributing to higher friction forces by BSA were different at different contact scales. At the macroscale contact, higher friction forces were caused by faster and dominant adsorption of BSA into the contacting area under a continuous cycle of desorption and re-adsorption of the macromolecules from tribostress. Nevertheless, all BSMs lowered the interfacial friction forces due to large contact area and a large number of BSM molecules in the contact area. At the nanoscale contact, however, no significant desorption of the macromolecules is expected in tribological contacts because of too small contact area and extremely small number of BSM molecules involved in the contact area. Instead, increasingly higher friction forces with increasing amount of BSA in BSM layer are attributed to higher viscosity caused by BSA in the layer. Comparable size of AFM probes with BSM molecules allowed them to penetrate through the BSM layers and to scratch on the underlying substrates, and thus induced higher friction forces compared to the sliding contact on bare substrates. Copyright © 2014 Elsevier B.V. All rights reserved.

Scale-invariant entropy-based theory for dynamic ordering

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

Mahulikar, Shripad P., E-mail: spm@iitmandi.ac.in, E-mail: spm@aero.iitb.ac.in; Department of Aerospace Engineering, Indian Institute of Technology Bombay, Mumbai 400076; Kumari, Priti

2014-09-01

Dynamically Ordered self-organized dissipative structure exists in various forms and at different scales. This investigation first introduces the concept of an isolated embedding system, which embeds an open system, e.g., dissipative structure and its mass and/or energy exchange with its surroundings. Thereafter, scale-invariant theoretical analysis is presented using thermodynamic principles for Order creation, existence, and destruction. The sustainability criterion for Order existence based on its structured mass and/or energy interactions with the surroundings is mathematically defined. This criterion forms the basis for the interrelationship of physical parameters during sustained existence of dynamic Order. It is shown that the sufficient conditionmore » for dynamic Order existence is approached if its sustainability criterion is met, i.e., its destruction path is blocked. This scale-invariant approach has the potential to unify the physical understanding of universal dynamic ordering based on entropy considerations.« less

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

Ellis, John; Evans, Jason L.; Nagata, Natsumi

We reconsider the minimal SU( 5) grand unified theory (GUT) in the context of no-scale supergravity inspired by string compactification scenarios, assuming that the soft supersymmetry-breaking parameters satisfy universality conditions at some input scale M in above the GUT scale M GUT. When setting up such a no-scale super-GUT model, special attention must be paid to avoiding the Scylla of rapid proton decay and the Charybdis of an excessive density of cold dark matter, while also having an acceptable mass for the Higgs boson. Furthermore, we do not find consistent solutions if none of the matter and Higgs fields aremore » assigned to twisted chiral supermultiplets, even in the presence of Giudice–Masiero terms. But, consistent solutions may be found if at least one fiveplet of GUT Higgs fields is assigned to a twisted chiral supermultiplet, with a suitable choice of modular weights. Spin-independent dark matter scattering may be detectable in some of these consistent solutions.« less

The fuelling of active galactic nuclei

NASA Technical Reports Server (NTRS)

Shlosman, Isaac; Begelman, Mitchell C.; Frank, Julian

1990-01-01

Accretion mechanisms for powering the central engines of active galactic nuclei (AGN) and possible sources of fuel are reviewed. It is a argued that the interstellar matter in the main body of the host galaxy is channeled toward the center, and the problem of angular momentum transport is addressed. Thin accretion disks are not a viable means of delivering fuel to luminous AGN on scales much larger than a parsec because of the long inflow time and effects of self-gravity. There are also serious obstacles to maintaining and regulating geometrically thick, hot accretion flows. The role of nonaxisymmetric perturbations of the gravitational potential on galactic scales and their triggers is emphasized. A unified model is outlined for fueling AGN, in which the inflow on large scales is driven by gravitational torques, and on small scales forms a mildly self-gravitating disk of clouds with inflow driven by magnetic torques or cloud-cloud collisions.

Defining the minimum size of a hydrophobic cluster in two-stranded α-helical coiled-coils: Effects on protein stability

PubMed Central

Lu, Stephen M.; Hodges, Robert S.

2004-01-01

The α-helical coiled-coil motif is characterized by a heptad repeat pattern (abcdefg)n in which residues a and d form the hydrophobic core. Long coiled-coils (e.g., tropomyosin, 284 residues per polypeptide chain) typically do not have a continuous hydrophobic core of stabilizing residues, but rather one that consists of alternating clusters of stabilizing and destabilizing residues. We have arbitrarily defined a cluster as a minimum of three consecutive stabilizing or destabilizing residues in the hydrophobic core. We report here on a series of two-stranded, disulfide-bridged parallel α-helical coiled-coils that contain a central cassette of three consecutive hydrophobic core positions (d, a, and d) with a destabilizing cluster of three consecutive Ala residues in the hydrophobic core on each side of the cassette. The effect of adding one to three stabilizing hydrophobes in these positions (Leu or Ile; denoted as •) was investigated. Alanine residues (denoted as ○) are used to represent destabilizing residues. The peptide with three Ala residues in the d a d cassette positions (○○○) was among the least stable coiled-coil (Tm = 39.3°C and Urea1/2 = 1.9 M). Surprisingly, the addition of one stabilizing hydrophobe (Leu) to the cassette or two stabilizing hydrophobes (Leu), still interspersed by an Ala in the cassette (•○•), also did not lead to any gain in stability. However, peptides with two adjacent hydrophobes in the cassette (••○)(○••) did show a gain in stability of 0.9 kcal/mole over the peptide with two interspersed hydrophobes (•○•). Because the latter three peptides have the same inherent hydrophobicity, the juxtaposition of stabilizing hydrophobes leads to a synergistic effect, and thus a clustering effect. The addition of a third stabilizing hydrophobe to the cassette (•••) resulted in a further synergistic gain in stability of 1.7 kcal/mole (Tm = 54.1°C and Urea1/2 = 3.3M). Therefore, the role of hydrophobicity in the hydrophobic core of coiled-coils is extremely context dependent and clustering is an important aspect of protein folding and stability. PMID:14978309

Incorporation of hydrophobized mineral particles in activated sludge flocs: a way to assess ballasting efficiency.

PubMed

Defontaine, G; Thormann, J; Lartiges, B S; El Samrani, A G; Barrs, O

2005-01-01

The role of mineral surface hydrophobicity in attachment to activated sludge flocs was investigated. Fluorite and quartz particles of similar granulometry were hydrophobized by adsorbing sodium oleate and dodecylamine chloride, respectively. Mineral hydrophobicity was assessed by flotation expriments. The attachment of particles to microbial flocs was determined by optical microscopy. The results indicate that hydrophobized particles are always better incorporated within activated sludge flocs than non-coated particles. A comparison with Aquatal particles used as sludge ballast reveals that hydrophobized minerals are associated with microbial flocs to the same extent.

Hydrophobic-Core Microcapsules and Their Formation

NASA Technical Reports Server (NTRS)

Buhrow, Jerry W. (Inventor); Li, Wenyan (Inventor); Jolley, Scott T. (Inventor); Calle, Luz M. (Inventor)

2016-01-01

Hydrophobic-core microcapsules and methods of their formation are provided. A hydrophobic-core microcapsule may include a shell that encapsulates a hydrophobic substance with a core substance, such as dye, corrosion indicator, corrosion inhibitor, and/or healing agent, dissolved or dispersed therein. The hydrophobic-core microcapsules may be formed from an emulsion having hydrophobic-phase droplets, e.g., containing the core substance and shell-forming compound, dispersed in a hydrophilic phase. The shells of the microcapsules may be capable of being broken down in response to being contacted by an alkali, e.g., produced during corrosion, contacting the shell.

Synthesis of biocompatible hydrophobic silica-gelatin nano-hybrid by sol-gel process.

PubMed

Smitha, S; Shajesh, P; Mukundan, P; Nair, T D R; Warrier, K G K

2007-03-15

Silica-biopolymer hybrid has been synthesised using colloidal silica as the precursor for silica and gelatin as the biopolymer counterpart. The surface modification of the hybrid material has been done with methyltrimethoxysilane leading to the formation of biocompatible hydrophobic silica-gelatin hybrid. Here we are reporting hydrophobic silica-gelatin hybrid and coating precursor for the first time. The hybrid gel has been evaluated for chemical modification, thermal degradation, hydrophobicity, particle size, transparency under the UV-visible region and morphology. FTIR spectroscopy has been used to verify the presence of CH(3) groups which introduce hydrophobicity to the SiO2-MTMS-gelatin hybrids. The hydrophobic property has also been tailored by varying the concentration of methyltrimethoxysilane. Contact angle by Wilhelmy plate method of transparent hydrophobic silica-gelatin coatings has been found to be as high as approximately 95 degrees . Oxidation of the organic group which induces the hydrophobic character occurs at 530 degrees C which indicates that the surface hydrophobicity is retained up to that temperature. Optical transmittance of SiO2-MTMS-gelatin hybrid coatings on glass substrates has been found to be close to 100% which will enable the hybrid for possible optical applications and also for preparation of transparent biocompatible hydrophobic coatings on biological substrates such as leather.

The thermodynamics of dense granular flow and jamming

NASA Astrophysics Data System (ADS)

Lu, Shih Yu

The scope of the thesis is to propose, based on experimental evidence and theoretical validation, a quantifiable connection between systems that exhibit the jamming phenomenon. When jammed, some materials that flow are able to resist deformation so that they appear solid-like on the laboratory scale. But unlike ordinary fusion, which has a critically defined criterion in pressure and temperature, jamming occurs under a wide range of conditions. These condition have been rigorously investigated but at the moment, no self-consistent framework can apply to grains, foam and colloids that may have suddenly ceased to flow. To quantify the jamming behavior, a constitutive model of dense granular flows is deduced from shear-flow experiments. The empirical equations are then generalized, via a thermodynamic approach, into an equation-of-state for jamming. Notably, the unifying theory also predicts the experimental data on the behavior of molecular glassy liquids. This analogy paves a crucial road map for a unifying theoretical framework in condensed matter, for example, ranging from sand to fire retardants to toothpaste.

Adaptive evolutionary conservation: towards a unified concept for defining conservation units.

PubMed

Fraser, D J; Bernatchez, L

2001-12-01

Recent years have seen a debate over various methods that could objectively prioritize conservation value below the species level. Most prominent among these has been the evolutionarily significant unit (ESU). We reviewed ESU concepts with the aim of proposing a more unified concept that would reconcile opposing views. Like species concepts, conflicting ESU concepts are all essentially aiming to define the same thing: segments of species whose divergence can be measured or evaluated by putting differential emphasis on the role of evolutionary forces at varied temporal scales. Thus, differences between ESU concepts lie more in the criteria used to define the ESUs themselves rather than in their fundamental essence. We provide a context-based framework for delineating ESUs which circumvents much of this situation. Rather than embroil in a befuddled debate over an optimal criterion, the key to a solution is accepting that differing criteria will work more dynamically than others and can be used alone or in combination depending on the situation. These assertions constitute the impetus behind adaptive evolutionary conservation.

Unified Application of Vapor Screen Flow Visualization and Pressure Sensitive Paint Measurement Techniques to Vortex- and Shock Wave-Dominated Flow Fields

NASA Technical Reports Server (NTRS)

Erickson, Gary E.

2010-01-01

Laser vapor screen (LVS) flow visualization and pressure sensitive paint (PSP) techniques were applied in a unified approach to wind tunnel testing of slender wing and missile configurations dominated by vortex flows and shock waves at subsonic, transonic, and supersonic speeds. The off-surface cross-flow patterns using the LVS technique were combined with global PSP surface static pressure mappings to characterize the leading-edge vortices and shock waves that coexist and interact at high angles of attack. The synthesis of LVS and PSP techniques was also effective in identifying the significant effects of passive surface porosity and the presence of vertical tail surfaces on the flow topologies. An overview is given of LVS and PSP applications in selected experiments on small-scale models of generic slender wing and missile configurations in the NASA Langley Research Center (NASA LaRC) Unitary Plan Wind Tunnel (UPWT) and 8-Foot Transonic Pressure Tunnel (8-Foot TPT).

Unified Application Vapor Screen Flow Visualization and Pressure Sensitive Paint Measurement Techniques to Vortex- and Shock Wave-Dominated Flow Fields

NASA Technical Reports Server (NTRS)

Erickson, Gary E.

2008-01-01

Laser vapor screen (LVS) flow visualization and pressure sensitive paint (PSP) techniques were applied in a unified approach to wind tunnel testing of slender wing and missile configurations dominated by vortex flows and shock waves at subsonic, transonic, and supersonic speeds. The off-surface cross-flow patterns using the LVS technique were combined with global PSP surface static pressure mappings to characterize the leading-edge vortices and shock waves that coexist and interact at high angles of attack (alpha). The synthesis of LVS and PSP techniques was also effective in identifying the significant effects of passive surface porosity and the presence of vertical tail surfaces on the flow topologies. An overview is given of LVS and PSP applications in selected experiments on small-scale models of generic slender wing and missile configurations in the NASA Langley Research Center (NASA LaRC) Unitary Plan Wind Tunnel (UPWT) and 8-Foot Transonic Pressure Tunnel (8-Foot TPT).

Direct terrestrial test of Lorentz symmetry in electrodynamics to 10-18

NASA Astrophysics Data System (ADS)

Nagel, Moritz; Parker, Stephen R.; Kovalchuk, Evgeny V.; Stanwix, Paul L.; Hartnett, John G.; Ivanov, Eugene N.; Peters, Achim; Tobar, Michael E.

2015-09-01

Lorentz symmetry is a foundational property of modern physics, underlying the standard model of particles and general relativity. It is anticipated that these two theories are low-energy approximations of a single theory that is unified and consistent at the Planck scale. Many unifying proposals allow Lorentz symmetry to be broken, with observable effects appearing at Planck-suppressed levels; thus, precision tests of Lorentz invariance are needed to assess and guide theoretical efforts. Here we use ultrastable oscillator frequency sources to perform a modern Michelson-Morley experiment and make the most precise direct terrestrial test to date of Lorentz symmetry for the photon, constraining Lorentz violating orientation-dependent relative frequency changes Δν/ν to 9.2+/-10.7 × 10-19 (95% confidence interval). This order of magnitude improvement over previous Michelson-Morley experiments allows us to set comprehensive simultaneous bounds on nine boost and rotation anisotropies of the speed of light, finding no significant violations of Lorentz symmetry.

Higgs mass and unified gauge coupling in the NMSSM with vector matter

DOE PAGES

Barbieri, Riccardo; Buttazzo, Dario; Hall, Lawrence J.; ...

2016-07-13

Here, we consider the NMSSM extended to include one vector-like family of quarks and leptons. If (some of) these vector-like matter particles, as the Higgs doublets, have Yukawa couplings to the singlet S that exceed unity at about the same scale Λ ≲ 10 3 TeV, this gives the order 40% enhancement of the tree level Higgs boson mass required in the MSSM to reach 125 GeV. It is conceivable that the Yukawa couplings to the singlet S, although naively blowing up close to Λ, will not spoil gauge coupling unification. In such a case the unified coupling α Xmore » could be interestingly led to a value not far from unity, thus providing a possible explanation for the number of generations. Also, the characteristic signal is an enhanced resonant production of neutral spin zero particles at LHC, that could even explain the putative diphoton resonance hinted by the recent LHC data at 750 GeV.« less

Unified treatment of microscopic boundary conditions and efficient algorithms for estimating tangent operators of the homogenized behavior in the computational homogenization method

NASA Astrophysics Data System (ADS)

Nguyen, Van-Dung; Wu, Ling; Noels, Ludovic

2017-03-01

This work provides a unified treatment of arbitrary kinds of microscopic boundary conditions usually considered in the multi-scale computational homogenization method for nonlinear multi-physics problems. An efficient procedure is developed to enforce the multi-point linear constraints arising from the microscopic boundary condition either by the direct constraint elimination or by the Lagrange multiplier elimination methods. The macroscopic tangent operators are computed in an efficient way from a multiple right hand sides linear system whose left hand side matrix is the stiffness matrix of the microscopic linearized system at the converged solution. The number of vectors at the right hand side is equal to the number of the macroscopic kinematic variables used to formulate the microscopic boundary condition. As the resolution of the microscopic linearized system often follows a direct factorization procedure, the computation of the macroscopic tangent operators is then performed using this factorized matrix at a reduced computational time.

Non-equilibrium reactive flux: A unified framework for slow and fast reaction kinetics.

PubMed

Bose, Amartya; Makri, Nancy

2017-10-21

The flux formulation of reaction rate theory is recast in terms of the expectation value of the reactive flux with an initial condition that corresponds to a non-equilibrium, factorized reactant density. In the common case of slow reactive processes, the non-equilibrium expression reaches the plateau regime only slightly slower than the equilibrium flux form. When the reactants are described by a single quantum state, as in the case of electron transfer reactions, the factorized reactant density describes the true initial condition of the reactive process. In such cases, the time integral of the non-equilibrium flux expression yields the reactant population as a function of time, allowing characterization of the dynamics in cases where there is no clear separation of time scales and thus a plateau regime cannot be identified. The non-equilibrium flux offers a unified approach to the kinetics of slow and fast chemical reactions and is ideally suited to mixed quantum-classical methods.

A Unifying Mathematical Framework for Genetic Robustness, Environmental Robustness, Network Robustness and their Tradeoff on Phenotype Robustness in Biological Networks Part II: Ecological Networks

PubMed Central

Chen, Bor-Sen; Lin, Ying-Po

2013-01-01

In ecological networks, network robustness should be large enough to confer intrinsic robustness for tolerating intrinsic parameter fluctuations, as well as environmental robustness for resisting environmental disturbances, so that the phenotype stability of ecological networks can be maintained, thus guaranteeing phenotype robustness. However, it is difficult to analyze the network robustness of ecological systems because they are complex nonlinear partial differential stochastic systems. This paper develops a unifying mathematical framework for investigating the principles of both robust stabilization and environmental disturbance sensitivity in ecological networks. We found that the phenotype robustness criterion for ecological networks is that if intrinsic robustness + environmental robustness ≦ network robustness, then the phenotype robustness can be maintained in spite of intrinsic parameter fluctuations and environmental disturbances. These results in robust ecological networks are similar to that in robust gene regulatory networks and evolutionary networks even they have different spatial-time scales. PMID:23515112

A unified model of quarks and leptons with a universal texture zero

NASA Astrophysics Data System (ADS)

de Medeiros Varzielas, Ivo; Ross, Graham G.; Talbert, Jim

2018-03-01

We show that a universal texture zero in the (1,1) position of all fermionic mass matrices, including heavy right-handed Majorana neutrinos driving a type-I see-saw mechanism, can lead to a viable spectrum of mass, mixing and CP violation for both quarks and leptons, including (but not limited to) three important postdictions: the Cabibbo angle, the charged lepton masses, and the leptonic `reactor' angle. We model this texture zero with a non-Abelian discrete family symmetry that can easily be embedded in a grand unified framework, and discuss the details of the phenomenology after electroweak and family symmetry breaking. We provide an explicit numerical fit to the available data and obtain excellent agreement with the 18 observables in the charged fermion and neutrino sectors with just 9 free parameters. We further show that the vacua of our new scalar familon fields are readily aligned along desired directions in family space, and also demonstrate discrete gauge anomaly freedom at the relevant scale of our effective theory.

Tunable Surface Hydrophobicity and Fluid Transport through Nanoporous Membranes

NASA Astrophysics Data System (ADS)

Ostrowski, Joseph H. J.

There are more than three billion people across the globe that struggle to obtain clean drinkable water. One of the most promising avenues for generating potable water is through reverse osmosis and nanofiltration. Both solutions require a semipermeable membrane that prohibits passage of unwanted solute particles but allows passage of the solvent. Atomically thin two-dimensional membranes based on porous graphene show great promise as semipermeable materials, but modeling fluid flow on length scales between the microscopic (nanometer and smaller) and macroscopic (micron and larger) regimes presents formidable challenges. This thesis explores both equilibrium and nonequilibrium aspects of this problem and develops new methodology for simulating systems away from thermal equilibrium. First, we hypothesize that there is a wetting penalty for water as it tries to breach a sheet of graphene that should be naturally hydrophobic. By using equilibrium molecular dynamics simulations, we show that the hydrophobicity depends sensitively on the degree of electrical doping, offering an opportunity to tune the hydrophobic effect of graphene using small amounts of doping. The wetting contact angle, a measure of hydrophobicity, changes dramatically with the voltage applied to single layer graphene. We find that the sensitivity of the hydrophobic effect to voltage depends not on hydrogen bonding motifs at the interface between graphene and water, but instead on a phenomenon known as electrowetting. The theory of electrowetting predicts that the difference in surface tensions that defines the contact angle is quartic in the voltage, rather than quadratic, as it would be in bilayer graphene or in a two-dimensional metal. To explore the nonequilibrium aspects of fluid passage through atomically thin membranes, we developed a molecular dynamics methodology for simulating fluid flow at constant flux based on Gauss's principle of least constraint. This method develops microscopic equations of motion that satisfy specified constraints on the kinetic temperature and total mass flux. As a proof of principle, we simulate the flow of a simple monoatomic fluid and observe emergent and collective behaviors consistent with both known hydrodynamic solutions and expectations for velocity distributions from statistical mechanics. We compare results from the Gauss method simulations with that of a method commonly used in the literature. By computing the relationship between the pressure drop across a pipe-like region and the fluid current through it, we find that these two methods agree quantitatively with one another and comment on the advantages and disadvantages for both methods.

3 CFR - Unified Command Plan 2011

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2012-01-01

... 3 The President 1 2012-01-01 2012-01-01 false Unified Command Plan 2011 Presidential Documents Other Presidential Documents Memorandum of April 6, 2011 Unified Command Plan 2011 Memorandum for the... implementation of the revised Unified Command Plan. Consistent with title 10, United States Code, section 161(b...

Adsorption of hydrophobin on different self-assembled monolayers: the role of the hydrophobic dipole and the electric dipole.

PubMed

Peng, Chunwang; Liu, Jie; Zhao, Daohui; Zhou, Jian

2014-09-30

In this work, the adsorptions of hydrophobin (HFBI) on four different self-assembled monolayers (SAMs) (i.e., CH3-SAM, OH-SAM, COOH-SAM, and NH2-SAM) were investigated by parallel tempering Monte Carlo and molecular dynamics simulations. Simulation results indicate that the orientation of HFBI adsorbed on neutral surfaces is dominated by a hydrophobic dipole. HFBI adsorbs on the hydrophobic CH3-SAM through its hydrophobic patch and adopts a nearly vertical hydrophobic dipole relative to the surface, while it is nearly horizontal when adsorbed on the hydrophilic OH-SAM. For charged SAM surfaces, HFBI adopts a nearly vertical electric dipole relative to the surface. HFBI has the narrowest orientation distribution on the CH3-SAM, and thus can form an ordered monolayer and reverse the wettability of the surface. For HFBI adsorption on charged SAMs, the adsorption strength weakens as the surface charge density increases. Compared with those on other SAMs, a larger area of the hydrophobic patch is exposed to the solution when HFBI adsorbs on the NH2-SAM. This leads to an increase of the hydrophobicity of the surface, which is consistent with the experimental results. The binding of HFBI to the CH3-SAM is mainly through hydrophobic interactions, while it is mediated through a hydration water layer near the surface for the OH-SAM. For the charged SAM surfaces, the adsorption is mainly induced by electrostatic interactions between the charged surfaces and the oppositely charged residues. The effect of a hydrophobic dipole on protein adsorption onto hydrophobic surfaces is similar to that of an electric dipole for charged surfaces. Therefore, the hydrophobic dipole may be applied to predict the probable orientations of protein adsorbed on hydrophobic surfaces.

Hydrophobic folding units derived from dissimilar monomer structures and their interactions.

PubMed

Tsai, C J; Nussinov, R

1997-01-01

We have designed an automated procedure to cut a protein into compact hydrophobic folding units. The hydrophobic units are large enough to contain tertiary non-local interactions, reflecting potential nucleation sites during protein folding. The quality of a hydrophobic folding unit is evaluated by four criteria. The first two correspond to visual characterization of a structural domain, namely, compactness and extent of isolation. We use the definition of Zehfus and Rose (Zehfus MH, Rose GD, 1986, Biochemistry 25:35-340) to calculate the compactness of a cut protein unit. The isolation of a unit is based on the solvent accessible surface area (ASA) originally buried in the interior and exposed to the solvent after cutting. The third quantity is the hydrophobicity, equivalent to the fraction of the buried non-polar ASA with respect to the total non-polar ASA. The last criterion in the evaluation of a folding unit is the number of segments it includes. To conform with the rationale of obtaining hydrophobic units, which may relate to early folding events, the hydrophobic interactions are implicitly and explicitly applied in their generation and assessment. We follow Holm and Sander (Holm L, Sander C, 1994, Proteins 19:256-268) to reduce the multiple cutting-point problem to a one-dimensional search for all reasonable trial cuts. However, as here we focus on the hydrophobic cores, the contact matrix used to obtain the first non-trivial eigenvector contains only hydrophobic contracts, rather than all, hydrophobic and hydrophilic, interactions. This dataset of hydrophobic folding units, derived from structurally dissimilar single chain monomers, is particularly useful for investigations of the mechanism of protein folding. For cases where there are kinetic data, the one or more hydrophobic folding units generated for a protein correlate with the two or with the three-state folding process observed. We carry out extensive amino acid sequence order independent structural comparisons to generate a structurally non-redundant set of hydrophobic folding units for fold recognition and for statistical purposes.

Differences between tethered polyelectrolyte chains adsorbed onto bare mica and hydrophobically modified mica, comparison with theory.

NASA Astrophysics Data System (ADS)

Balastre, Marc; Tamashiro, Mario N.; Hernandez, Ernesto; Pincus, Philip; Tirrell, Matthew

2001-03-01

End-grafted polymers generated from the adsorption of asymmetric diblock copolymers on solid surface play an important role in many areas of science and technology. While the small insoluble block acts as an anchor, the charged soluble block confers useful properties to the surface. This study looks at tethered layers of poly(styrene sulfonate)/poly(t-butyl styrene) (PtBS-PSS) adsorbed on both mica (hydrophilic) and octadecyltriethoxysilane (OTE) modified mica (hydrophobic). Normal compressing forces at two different constant grafting densities (bare and modified mica) were measured with the surface force apparatus and compared with theoretical prediction. The effect of salt concentration (Cs) upon the thickness of the self-assembled layers (Lo) was measured in each case. For adsorption of diblock copolymers onto OTE the resulting scaling relationship is much closer to the brush theory, Lo Cs-1/3. This result suggests that the adsorbed amount on mica is not high enough to form a brush.

Surface correlation behaviors of metal-organic Langmuir-Blodgett films on differently passivated Si(001) surfaces

NASA Astrophysics Data System (ADS)

Bal, J. K.; Kundu, Sarathi

2013-03-01

Langmuir-Blodgett films of standard amphiphilic molecules like nickel arachidate and cadmium arachidate are grown on wet chemically passivated hydrophilic (OH-Si), hydrophobic (H-Si), and hydrophilic plus hydrophobic (Br-Si) Si(001) surfaces. Top surface morphologies and height-difference correlation functions g(r) with in-plane separation (r) are obtained from the atomic force microscopy studies. Our studies show that deposited bilayer and trilayer films have self-affine correlation behavior irrespective of different passivations and different types of amphiphilic molecules, however, liquid like correlation coexists only for a small part of r, which is located near the cutoff length (1/κ) or little below the correlation length ξ obtained from the liquid like and self-affine fitting, respectively. Thus, length scale dependent surface correlation behavior is observed for both types of Langmuir-Blodgett films. Metal ion specific interactions (ionic, covalent, etc.,) in the headgroup and the nature of the terminated bond (polar, nonpolar, etc.,) of Si surface are mainly responsible for having different correlation parameters.

High-Definition Self-Assemblies driven by the Hydrophobic Effect: Synthesis and Properties of a Supramolecular Nano-Capsule

PubMed Central

Liu, Simin

2008-01-01

High definition self-assemblies, those that possess order at the molecular level, are most commonly made from subunits possessing metals and metal coordination sites, or groups capable of partaking in hydrogen bonding. In other words, enthalpy is the driving force behind the free energy of assembly. The hydrophobic effect engenders the possibility of (nominally) relying not on enthalpy but entropy to drive assembly. Towards this idea, we describe how template molecules can trigger the dimerization of a cavitand in aqueous solution, and in doing so are encapsulated within the resulting capsule. Although not held together by (enthalpically) strong and directional non-covalent forces, these capsules possess considerable thermodynamic and kinetic stability. As a result, they display unusual and even unique properties. We discuss some of these, including the use of the capsule as a nano-scale reaction chamber and how they can bring about the separation of hydrocarbon gases. PMID:18685753

A preliminary evaluation of the relationship between bioconcentration and hydrophobicity for surfactants

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

Tolls, J.; Sijm, D.T.H.M.

1995-10-01

A statistical analysis was done of the relationship between hydrophobicity and bioconcentration parameters (uptake and elimination rate constants and bioconcentration factor) predicted by the diffusive mass-transfer (DMT) concept of bioconcentration developed previously. The authors employed polychlorinated biphenyls and benzenes (PCB/zs) as model compounds and the octanol/water partition coefficient as hydrophobicity parameter. They conclude that the model is consistent with the data. Subsequently, they applied the DMT concept to a set of preliminary bioconcentration data for surfactants using the critical micelle concentration (CMC) as hydrophobicity parameter. The obtained relationships qualitatively agree with the DMT concept, indicating that hydrophobicity is of greatmore » influence on surfactant bioconcentration. Finally, they investigated the hydrophobicity-bioconcentration relationships of surfactants and PCB/zs using aqueous solubility as common hydrophobicity parameter and found the relationships between the bioconcentration parameters and hydrophobicity to agree with the DMT concept. These findings are based on total radiolabel data. Therefore, they need to be confirmed using compound-specific surfactant bioconcentration data.« less

Characterization and comparison of hydrophobic neutral and hydrophobic acid dissolved organic carbon isolated from three municipal landfill leachates

USGS Publications Warehouse

Nanny, Mark A.; Ratasuk, Nopawan

2002-01-01

The acid-precipitated (AP) and acid-soluble (AS) fractions of the combined hydrophobic neutral and hydrophobic acid dissolved organic carbon (DOC) were isolated from leachate collected from three municipal landfills of different age and redox conditions. The AP and the AS combined hydrophobic neutral and hydrophobic acid DOC comprised 6–15% and 51–66%, respectively, of the leachate nonpurgable organic carbon. Elemental analysis, infra-red spectroscopy, 13C CP-MAS nuclear magnetic resonance spectroscopy and dipolar dephasing experiments, and thermochemolysis gas chromatography/mass spectrometry results showed that the AP and AS fractions of hydrophobic neutral and hydrophobic acid DOC are highly aliphatic, with linear and branching moieties, and less oxidized than most terrestrial and aquatic humic substances. Very little, if any, polysaccharide or cellulose, lignin, or cutin components comprise these fractions. It is hypothesized that a majority of the organic carbon in these fractions originates highly branched, cyclic aliphatic organic compounds.

A generalized analysis of hydrophobic and loop clusters within globular protein sequences

PubMed Central

Eudes, Richard; Le Tuan, Khanh; Delettré, Jean; Mornon, Jean-Paul; Callebaut, Isabelle

2007-01-01

Background Hydrophobic Cluster Analysis (HCA) is an efficient way to compare highly divergent sequences through the implicit secondary structure information directly derived from hydrophobic clusters. However, its efficiency and application are currently limited by the need of user expertise. In order to help the analysis of HCA plots, we report here the structural preferences of hydrophobic cluster species, which are frequently encountered in globular domains of proteins. These species are characterized only by their hydrophobic/non-hydrophobic dichotomy. This analysis has been extended to loop-forming clusters, using an appropriate loop alphabet. Results The structural behavior of hydrophobic cluster species, which are typical of protein globular domains, was investigated within banks of experimental structures, considered at different levels of sequence redundancy. The 294 more frequent hydrophobic cluster species were analyzed with regard to their association with the different secondary structures (frequencies of association with secondary structures and secondary structure propensities). Hydrophobic cluster species are predominantly associated with regular secondary structures, and a large part (60 %) reveals preferences for α-helices or β-strands. Moreover, the analysis of the hydrophobic cluster amino acid composition generally allows for finer prediction of the regular secondary structure associated with the considered cluster within a cluster species. We also investigated the behavior of loop forming clusters, using a "PGDNS" alphabet. These loop clusters do not overlap with hydrophobic clusters and are highly associated with coils. Finally, the structural information contained in the hydrophobic structural words, as deduced from experimental structures, was compared to the PSI-PRED predictions, revealing that β-strands and especially α-helices are generally over-predicted within the limits of typical β and α hydrophobic clusters. Conclusion The dictionary of hydrophobic clusters described here can help the HCA user to interpret and compare the HCA plots of globular protein sequences, as well as provides an original fundamental insight into the structural bricks of protein folds. Moreover, the novel loop cluster analysis brings additional information for secondary structure prediction on the whole sequence through a generalized cluster analysis (GCA), and not only on regular secondary structures. Such information lays the foundations for developing a new and original tool for secondary structure prediction. PMID:17210072

No-scale SU( 5) super-GUTs

DOE PAGES

Ellis, John; Evans, Jason L.; Nagata, Natsumi; ...

2017-04-12

We reconsider the minimal SU( 5) grand unified theory (GUT) in the context of no-scale supergravity inspired by string compactification scenarios, assuming that the soft supersymmetry-breaking parameters satisfy universality conditions at some input scale M in above the GUT scale M GUT. When setting up such a no-scale super-GUT model, special attention must be paid to avoiding the Scylla of rapid proton decay and the Charybdis of an excessive density of cold dark matter, while also having an acceptable mass for the Higgs boson. Furthermore, we do not find consistent solutions if none of the matter and Higgs fields aremore » assigned to twisted chiral supermultiplets, even in the presence of Giudice–Masiero terms. But, consistent solutions may be found if at least one fiveplet of GUT Higgs fields is assigned to a twisted chiral supermultiplet, with a suitable choice of modular weights. Spin-independent dark matter scattering may be detectable in some of these consistent solutions.« less

A Universal Model for Solar Eruptions

NASA Astrophysics Data System (ADS)

Wyper, Peter; Antiochos, Spiro K.; DeVore, C. Richard

2017-08-01

We present a universal model for solar eruptions that encompasses coronal mass ejections (CMEs) at one end of the scale, to coronal jets at the other. The model is a natural extension of the Magnetic Breakout model for large-scale fast CMEs. Using high-resolution adaptive mesh MHD simulations conducted with the ARMS code, we show that so-called blowout or mini-filament coronal jets can be explained as one realisation of the breakout process. We also demonstrate the robustness of this “breakout-jet” model by studying three realisations in simulations with different ambient field inclinations. We conclude that magnetic breakout supports both large-scale fast CMEs and small-scale coronal jets, and by inference eruptions at scales in between. Thus, magnetic breakout provides a unified model for solar eruptions. P.F.W was supported in this work by an award of a RAS Fellowship and an appointment to the NASA Postdoctoral Program. C.R.D and S.K.A were supported by NASA’s LWS TR&T and H-SR programs.

76 FR 76046 - Interim Final Determination To Defer Sanctions, San Joaquin Valley Unified Air Pollution Control...

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2011-12-06

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2011-07-15

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2011-11-03

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Grand unification and low scale implications: D2 parity for unification and neutrino masses

NASA Astrophysics Data System (ADS)

Tavartkiladze, Zurab

2014-06-01

The Grand Unified SU(5)-SU(5)' model, augmented with D2 Parity, is considered. The latter play crucial role for phenomenology. The model has several novel properties and gives interesting phenomenological implications. The charged leptons together with right handed (or sterile) neutrinos emerge es composite states. Within considered scenario, we study the charged fermion and neutrino mass generation. Moreover, we show that the model gives successful gauge coupling unification.

Variable-Reluctance Motor For Electric Vehicles

NASA Technical Reports Server (NTRS)

Lang, Jeffrey H.

1987-01-01

Report describes research on variable-reluctance electric-motor drive for eventual use in electric-vehicle propulsion. Primary design and performance criteria were torque and power output per unit mass of motor, cost, and drive efficiency. For each criterion, optimized drive design developed, and designs unified to yield single electric-vehicle drive. Scaled-down motor performed as expected. Prototype of paraplegic lift operated by toggle switch and joystick. Lift plugs into household electrical outlet for recharging when not in use.