Sample records for dynamical net charge
-
Charged-to-neutral correlation at forward rapidity in Au+Au collisions at s NN = 200 GeV
Adamczyk, L.; Adkins, J. K.; Agakishiev, G.; ...
2015-03-20
Event-by-event fluctuations of the ratio of inclusive charged to photon multiplicities at forward rapidity in Au+Au collision at √s NN=200 GeV have been studied. Dominant contribution to such fluctuations is expected to come from correlated production of charged and neutral pions. We search for evidences of dynamical fluctuations of different physical origins. Observables constructed out of moments of multiplicities are used as measures of fluctuations. Mixed events and model calculations are used as baselines. Results are compared to the dynamical net-charge fluctuations measured in the same acceptance. A non-zero statistically significant signal of dynamical fluctuations is observed in excess tomore » the model prediction when charged particles and photons are measured in the same acceptance. Thus, we find that, unlike dynamical net-charge fluctuation, charge-neutral fluctuation is not dominated by correlation due to particle decay. Results are compared to the expectations based on the generic production mechanism of pions due to isospin symmetry, for which no significant (< 1%) deviation is observed.« less
-
Chen, Wei; Shen, Jana K
2014-10-15
Constant pH molecular dynamics offers a means to rigorously study the effects of solution pH on dynamical processes. Here, we address two critical questions arising from the most recent developments of the all-atom continuous constant pH molecular dynamics (CpHMD) method: (1) What is the effect of spatial electrostatic truncation on the sampling of protonation states? (2) Is the enforcement of electrical neutrality necessary for constant pH simulations? We first examined how the generalized reaction field and force-shifting schemes modify the electrostatic forces on the titration coordinates. Free energy simulations of model compounds were then carried out to delineate the errors in the deprotonation free energy and salt-bridge stability due to electrostatic truncation and system net charge. Finally, CpHMD titration of a mini-protein HP36 was used to understand the manifestation of the two types of errors in the calculated pK(a) values. The major finding is that enforcing charge neutrality under all pH conditions and at all time via cotitrating ions significantly improves the accuracy of protonation-state sampling. We suggest that such finding is also relevant for simulations with particle mesh Ewald, considering the known artifacts due to charge-compensating background plasma. Copyright © 2014 Wiley Periodicals, Inc.
-
Chen, Wei; Shen, Jana K.
2014-01-01
Constant pH molecular dynamics offers a means to rigorously study the effects of solution pH on dynamical processes. Here we address two critical questions arising from the most recent developments of the all-atom continuous constant pH molecular dynamics (CpHMD) method: 1) What is the effect of spatial electrostatic truncation on the sampling of protonation states? 2) Is the enforcement of electrical neutrality necessary for constant pH simulations? We first examined how the generalized reaction field and force shifting schemes modify the electrostatic forces on the titration coordinates. Free energy simulations of model compounds were then carried out to delineate the errors in the deprotonation free energy and salt-bridge stability due to electrostatic truncation and system net charge. Finally, CpHMD titration of a mini-protein HP36 was used to understand the manifestation of the two types of errors in the calculated pK a values. The major finding is that enforcing charge neutrality under all pH conditions and at all time via co-titrating ions significantly improves the accuracy of protonation-state sampling. We suggest that such finding is also relevant for simulations with particle-mesh Ewald, considering the known artifacts due to charge-compensating background plasma. PMID:25142416
-
Sharma, Vikas K.; Patapoff, Thomas W.; Kabakoff, Bruce; Pai, Satyan; Hilario, Eric; Zhang, Boyan; Li, Charlene; Borisov, Oleg; Kelley, Robert F.; Chorny, Ilya; Zhou, Joe Z.; Dill, Ken A.; Swartz, Trevor E.
2014-01-01
For mAbs to be viable therapeutics, they must be formulated to have low viscosity, be chemically stable, and have normal in vivo clearance rates. We explored these properties by observing correlations of up to 60 different antibodies of the IgG1 isotype. Unexpectedly, we observe significant correlations with simple physical properties obtainable from antibody sequences and by molecular dynamics simulations of individual antibody molecules. mAbs viscosities increase strongly with hydrophobicity and charge dipole distribution and decrease with net charge. Fast clearance correlates with high hydrophobicities of certain complementarity determining regions and with high positive or high negative net charge. Chemical degradation from tryptophan oxidation correlates with the average solvent exposure time of tryptophan residues. Aspartic acid isomerization rates can be predicted from solvent exposure and flexibility as determined by molecular dynamics simulations. These studies should aid in more rapid screening and selection of mAb candidates during early discovery. PMID:25512516
-
Xu, Yu; Wang, Hong; Nussinov, Ruth; Ma, Buyong
2013-01-01
We constructed and simulated a ‘minimal proteome’ model using Langevin dynamics. It contains 206 essential protein types which were compiled from the literature. For comparison, we generated six proteomes with randomized concentrations. We found that the net charges and molecular weights of the proteins in the minimal genome are not random. The net charge of a protein decreases linearly with molecular weight, with small proteins being mostly positively charged and large proteins negatively charged. The protein copy numbers in the minimal genome have the tendency to maximize the number of protein-protein interactions in the network. Negatively charged proteins which tend to have larger sizes can provide large collision cross-section allowing them to interact with other proteins; on the other hand, the smaller positively charged proteins could have higher diffusion speed and are more likely to collide with other proteins. Proteomes with random charge/mass populations form less stable clusters than those with experimental protein copy numbers. Our study suggests that ‘proper’ populations of negatively and positively charged proteins are important for maintaining a protein-protein interaction network in a proteome. It is interesting to note that the minimal genome model based on the charge and mass of E. Coli may have a larger protein-protein interaction network than that based on the lower organism M. pneumoniae. PMID:23420643
-
Anomalous-hydrodynamic analysis of charge-dependent elliptic flow in heavy-ion collisions
NASA Astrophysics Data System (ADS)
Hongo, Masaru; Hirono, Yuji; Hirano, Tetsufumi
2017-12-01
Anomalous hydrodynamics is a low-energy effective theory that captures effects of quantum anomalies. We develop a numerical code of ideal anomalous hydrodynamics and apply it to dynamics of heavy-ion collisions, where anomalous transports are expected to occur. We discuss implications of the simulations for possible experimental observations of anomalous transport effects. From analyses of the charge-dependent elliptic flow parameters (v2±) as a function of the net charge asymmetry A±, we find that the linear dependence of Δ v2± ≡ v2- - v2+ on the net charge asymmetry A± can come from a mechanism unrelated to anomalous transport effects. Instead, we find that a finite intercept Δ v2± (A± = 0) can come from anomalous effects.
-
Dynamic dielectrophoresis model of multi-phase ionic fluids.
Yan, Ying; Luo, Jing; Guo, Dan; Wen, Shizhu
2015-01-01
Ionic-based dielectrophoretic microchips have attracted significant attention due to their wide-ranging applications in electro kinetic and biological experiments. In this work, a numerical method is used to simulate the dynamic behaviors of ionic droplets in a microchannel under the effect of dielectrophoresis. When a discrete liquid dielectric is encompassed within a continuous fluid dielectric placed in an electric field, an electric force is produced due to the dielectrophoresis effect. If either or both of the fluids are ionic liquids, the magnitude and even the direction of the force will be changed because the net ionic charge induced by an electric field can affect the polarization degree of the dielectrics. However, using a dielectrophoresis model, assuming ideal dielectrics, results in significant errors. To avoid the inaccuracy caused by the model, this work incorporates the electrode kinetic equation and defines a relationship between the polarization charge and the net ionic charge. According to the simulation conditions presented herein, the electric force obtained in this work has an error exceeding 70% of the actual value if the false effect of net ionic charge is not accounted for, which would result in significant issues in the design and optimization of experimental parameters. Therefore, there is a clear motivation for developing a model adapted to ionic liquids to provide precise control for the dielectrophoresis of multi-phase ionic liquids.
-
Quasi-elastic light scattering of carnauba wax in the liquid phase: dynamics 2.
de Almeida, F J; Barbosa, G A
1983-12-01
Quasi-elastic light scattering of carnauba wax in the liquid phase is obtained in a heterodyne setup, and dynamic processes are analyzed through electrophoresis. Nonspherical polar clusters are found, containing a net electrical charge. An applied square-wave electric field induces drift and rotation of these clusters.These effects are dependent on strength and frequency of the applied electric field. At 373 K and in the low frequency limit the local electric field strength is approximately 70 times the strength of the applied one. This enhancement is believed to be caused by collective orientation of the clusters. The electrophoretic mobility is 1.1 X 10(-12) m2/V sec in the high frequency limit and 7.4 X 10(-11) m2/V sec in the low frequency limit. The electric dipole moment is 6.3 X 10(-16) N(-1/2) m(-1/2) where N is the cluster density/cubic meter and the net charge is about one or two elementary charges.
-
Kortschot, R J; Bakelaar, I A; Erné, B H; Kuipers, B W M
2014-03-01
A sensitive dielectric spectroscopy setup is built to measure the response of nanoparticles dispersed in a liquid to an alternating electric field over a frequency range from 10(-2) to 10(7) Hz. The measured complex permittivity spectrum records both the rotational dynamics due to a permanent electric dipole moment and the translational dynamics due to net charges. The setup consists of a half-transparent capacitor connected in a bridge circuit, which is balanced on pure solvent only, using a software-controlled compensating voltage. In this way, the measured signal is dominated by the contributions of the nanoparticles rather than by the solvent. We demonstrate the performance of the setup with measurements on a dispersion of colloidal CdSe quantum dots in the apolar liquid decalin.
-
Interaction of Charged Patchy Protein Models with Like-Charged Polyelectrolyte Brushes.
Yigit, Cemil; Kanduč, Matej; Ballauff, Matthias; Dzubiella, Joachim
2017-01-10
We study the adsorption of charged patchy particle models (CPPMs) on a thin film of a like-charged and dense polyelectrolyte (PE) brush (of 50 monomers per chain) by means of implicit-solvent, explicit-salt Langevin dynamics computer simulations. Our previously introduced set of CPPMs embraces well-defined one- and two-patched spherical globules, each of the same net charge and (nanometer) size, with mono- and multipole moments comparable to those of small globular proteins. We focus on electrostatic effects on the adsorption far away from the isoelectric point of typical proteins, i.e., where charge regulation plays no role. Despite the same net charge of the brush and globule, we observe large binding affinities up to tens of the thermal energy, k B T, which are enhanced by decreasing salt concentration and increasing charge of the patch(es). Our analysis of the distance-resolved potentials of mean force together with a phenomenological description of all leading interaction contributions shows that the attraction is strongest at the brush surface, driven by multipolar, Born (self-energy), and counterion-release contributions, dominating locally over the monopolar and steric repulsions.
-
Anomalous-hydrodynamic analysis of charge-dependent elliptic flow in heavy-ion collisions
DOE Office of Scientific and Technical Information (OSTI.GOV)
Hongo, Masaru; Hirono, Yuji; Hirano, Tetsufumi
Anomalous hydrodynamics is a low-energy effective theory that captures effects of quantum anomalies. We develop a numerical code of anomalous hydrodynamics and apply it to dynamics of heavy-ion collisions, where anomalous transports are expected to occur. This is the first attempt to perform fully non-linear numerical simulations of anomalous hydrodynamics. We discuss implications of the simulations for possible experimental observations of anomalous transport effects. From analyses of the charge-dependent elliptic flow parameters (vmore » $$±\\atop{2}$$) as a function of the net charge asymmetry A ±, we find that the linear dependence of Δv$$±\\atop{2}$$ ≡ v$$-\\atop{2}$$ - v$$+\\atop{2}$$ on the net charge asymmetry A ± cannot be regarded as a robust signal of anomalous transports, contrary to previous studies. We, however, find that the intercept Δv$$±\\atop{2}$$ (A ± = 0) is sensitive to anomalous transport effects.« less
-
Anomalous-hydrodynamic analysis of charge-dependent elliptic flow in heavy-ion collisions
Hongo, Masaru; Hirono, Yuji; Hirano, Tetsufumi
2017-12-10
Anomalous hydrodynamics is a low-energy effective theory that captures effects of quantum anomalies. We develop a numerical code of anomalous hydrodynamics and apply it to dynamics of heavy-ion collisions, where anomalous transports are expected to occur. This is the first attempt to perform fully non-linear numerical simulations of anomalous hydrodynamics. We discuss implications of the simulations for possible experimental observations of anomalous transport effects. From analyses of the charge-dependent elliptic flow parameters (vmore » $$±\\atop{2}$$) as a function of the net charge asymmetry A ±, we find that the linear dependence of Δv$$±\\atop{2}$$ ≡ v$$-\\atop{2}$$ - v$$+\\atop{2}$$ on the net charge asymmetry A ± cannot be regarded as a robust signal of anomalous transports, contrary to previous studies. We, however, find that the intercept Δv$$±\\atop{2}$$ (A ± = 0) is sensitive to anomalous transport effects.« less
-
Dynamics of glycoprotein charge in the evolutionary history of human influenza.
Arinaminpathy, Nimalan; Grenfell, Bryan
2010-12-30
Influenza viruses show a significant capacity to evade host immunity; this is manifest both as large occasional jumps in the antigenic phenotype of viral surface molecules and in gradual antigenic changes leading to annual influenza epidemics in humans. Recent mouse studies show that avidity for host cells can play an important role in polyclonal antibody escape, and further that electrostatic charge of the hemagglutinin glycoprotein can contribute to such avidity. We test the role of glycoprotein charge on sequence data from the three major subtypes of influenza A in humans, using a simple method of calculating net glycoprotein charge. Of all subtypes, H3N2 in humans shows a striking pattern of increasing positive charge since its introduction in 1968. Notably, this trend applies to both hemagglutinin and neuraminidase glycoproteins. In the late 1980s hemagglutinin charge reached a plateau, while neuraminidase charge started to decline. We identify key groups of amino acid sites involved in this charge trend. To our knowledge these are the first indications that, for human H3N2, net glycoprotein charge covaries strongly with antigenic drift on a global scale. Further work is needed to elucidate how such charge interacts with other immune escape mechanisms, such as glycosylation, and we discuss important questions arising for future study.
-
Simulation of Space Charge Dynamic in Polyethylene Under DC Continuous Electrical Stress
NASA Astrophysics Data System (ADS)
Boukhari, Hamed; Rogti, Fatiha
2016-10-01
The space charge dynamic plays a very important role in the aging and breakdown of polymeric insulation materials under high voltage. This is due to the intensification of the local electric field and the attendant chemical-mechanical effects in the vicinity around the trapped charge. In this paper, we have investigated the space charge dynamic in low-density polyethylene under high direct-current voltage, which is evaluated by experimental conditions. The evaluation is on the basis of simulation using a bipolar charge transport model consisting of charge injection, transports, trapping, detrapping, and recombination phenomena. The theoretical formulation of the physical problem is based on the Poisson, the continuity, and the transport equations. Numerical results provide temporal and local distributions of the electric field, the space charge density for the different kinds of charges (net charge density, mobile and trapped of electron density, mobile hole density), conduction and displacement current densities, and the external current. The result shows the appearance of the negative packet-like space charge with a large amount of the bulk under the dc electric field of 100 kV/mm, and the induced distortion of the electric field is largely near to the anode, about 39% higher than the initial electric field applied.
-
Diffusion of non-Gaussianity in heavy ion collisions
NASA Astrophysics Data System (ADS)
Kitazawa, Masakiyo; Asakawa, Masayuki; Ono, Hirosato
2014-05-01
We investigate the time evolution of higher order cumulants of bulk fluctuations of conserved charges in the hadronic stage in relativistic heavy ion collisions. The dynamical evolution of non-Gaussian fluctuations is modeled by the diffusion master equation. Using this model we predict that the fourth-order cumulant of net-electric charge is suppressed compared with the recently observed second-order one at ALICE for a reasonable parameter range. Significance of the measurements of various cumulants as functions of rapidity window to probe dynamical history of the hot medium created by heavy ion collisions is emphasized.
-
Kimalov, Boaz; Gal-On, Amit; Stav, Ran; Belausov, Eduard; Arazi, Tzahi
2004-11-01
Zucchini yellow mosaic virus (ZYMV) surface exposed coat protein (CP) N-terminal domain (Nt) is 43 aa long and contains an equal number of positively and negatively charged amino acid residues (CP-Nt net charge = 0). A ZYMV-AGII truncation mutant lacking the first 20 aa of its CP-Nt (AGII-CP Delta 20; CP-Nt net charge = +2) was found to be systemically non-infectious even though AGII mutants harbouring larger CP-Nt deletions were previously demonstrated to be fully infectious. Nevertheless, AGII-CP Delta 20 infectivity was restored by fusion to its CP-Nt two Asp residues or a negatively charged Myc peptide, both predicted to neutralize CP-Nt net positive charge. To evaluate further the significance of CP-Nt net charge for AGII infectivity, a series of CP-Nt net charge mutants was generated and analysed for systemic infectivity of squash plants. AGII-CP(KKK) harbouring a CP-Nt amino fusion of three Lys residues (CP-Nt net charge = +3) was not systemically infectious. Addition of up to four Asp residues to CP-Nt did not abolish virus infectivity, although certain mutants were genetically unstable and had delayed infectivity. Addition of five negatively charged residues abolished infectivity (AGII-CP(DDDDD); CP-Nt net charge = -5) even though a recombinant CP(DDDDD) could assemble into potyviral-like particle in bacteria. Neutralization of CP-Nt net charge by fusing Asp or Lys residues recovered infectivity of AGII-CP(KKK) and AGII-CP(DDDDD). GFP-tagging of these mutants has demonstrated that both viruses have defective cell-to-cell movement. Together, these findings suggest that maintenance of CP-Nt net charge and not primary sequence is essential for ZYMV infectivity.
-
Dust Particle Dynamics in The Presence of Highly Magnetized Plasmas
NASA Astrophysics Data System (ADS)
Lynch, Brian; Konopka, Uwe; Thomas, Edward; Merlino, Robert; Rosenberg, Marlene
2016-10-01
Complex plasmas are four component plasmas that contain, in addition to the usual electrons, ions, and neutral atoms, macroscopic electrically charged (nanometer to micrometer) sized ``dust'' particles. These macroscopic particles typically obtain a net negative charge due to the higher mobility of electrons compared to that of ions. Because the electrons, ions, and dust particles are charged, their dynamics may be significantly modified by the presence of electric and magnetic fields. Possible consequences of this modification may be the charging rate and the equilibrium charge. For example, in the presence of a strong horizontal magnetic field (B >1 Tesla), it may be possible to observe dust particle gx B deflection and, from that deflection, determine the dust grain charge. In this poster, we present recent data from performing multiple particle dropping experiments to characterize the g x B deflection in the Magnetized Dusty Plasma Experiment (MDPX). This work is supported by funding from the U. S. Department of Energy Grant Number DE - SC0010485 and the NASA/Jet Propulsion Laboratory, JPL-1543114.
-
Hickey, Owen A; Shendruk, Tyler N; Harden, James L; Slater, Gary W
2012-08-31
We introduce a mesoscale simulation method based on multiparticle collision dynamics (MPCD) for the electrohydrodynamics of polyelectrolytes with finite Debye lengths. By applying the Debye-Hückel approximation to assign an effective charge to MPCD particles near charged monomers, our simulations are able to reproduce the rapid rise in the electrophoretic mobility with respect to the degree of polymerization for the shortest polymer lengths followed by a small decrease for longer polymers due to charge condensation. Moreover, these simulations demonstrate the importance of a finite Debye length in accurately determining the mobility of uniformly charged polyelectrolytes and net neutral polyampholytes.
-
High resolution printing of charge
Rogers, John; Park, Jang-Ung
2015-06-16
Provided are methods of printing a pattern of charge on a substrate surface, such as by electrohydrodynamic (e-jet) printing. The methods relate to providing a nozzle containing a printable fluid, providing a substrate having a substrate surface and generating from the nozzle an ejected printable fluid containing net charge. The ejected printable fluid containing net charge is directed to the substrate surface, wherein the net charge does not substantially degrade and the net charge retained on the substrate surface. Also provided are functional devices made by any of the disclosed methods.
-
Snoopy--a unifying Petri net framework to investigate biomolecular networks.
Rohr, Christian; Marwan, Wolfgang; Heiner, Monika
2010-04-01
To investigate biomolecular networks, Snoopy provides a unifying Petri net framework comprising a family of related Petri net classes. Models can be hierarchically structured, allowing for the mastering of larger networks. To move easily between the qualitative, stochastic and continuous modelling paradigms, models can be converted into each other. We get models sharing structure, but specialized by their kinetic information. The analysis and iterative reverse engineering of biomolecular networks is supported by the simultaneous use of several Petri net classes, while the graphical user interface adapts dynamically to the active one. Built-in animation and simulation are complemented by exports to various analysis tools. Snoopy facilitates the addition of new Petri net classes thanks to its generic design. Our tool with Petri net samples is available free of charge for non-commercial use at http://www-dssz.informatik.tu-cottbus.de/snoopy.html; supported operating systems: Mac OS X, Windows and Linux (selected distributions).
-
Shi, Yunhua; Abdolvahabi, Alireza; Shaw, Bryan F
2014-01-01
This article utilized “protein charge ladders”—chemical derivatives of proteins with similar structure, but systematically altered net charge—to quantify how missense mutations that cause amyotrophic lateral sclerosis (ALS) affect the net negative charge (Z) of superoxide dismutase-1 (SOD1) as a function of subcellular pH and Zn2+ stoichiometry. Capillary electrophoresis revealed that the net charge of ALS-variant SOD1 can be different in sign and in magnitude—by up to 7.4 units per dimer at lysosomal pH—than values predicted from standard pKa values of amino acids and formal oxidation states of metal ions. At pH 7.4, the G85R, D90A, and G93R substitutions diminished the net negative charge of dimeric SOD1 by up to +2.29 units more than predicted; E100K lowered net charge by less than predicted. The binding of a single Zn2+ to mutant SOD1 lowered its net charge by an additional +2.33 ± 0.01 to +3.18 ± 0.02 units, however, each protein regulated net charge when binding a second, third, or fourth Zn2+ (ΔZ < 0.44 ± 0.07 per additional Zn2+). Both metalated and apo-SOD1 regulated net charge across subcellular pH, without inverting from negative to positive at the theoretical pI. Differential scanning calorimetry, hydrogen-deuterium exchange, and inductively coupled plasma mass spectrometry confirmed that the structure, stability, and metal content of mutant proteins were not significantly affected by lysine acetylation. Measured values of net charge should be used when correlating the biophysical properties of a specific ALS-variant SOD1 protein with its observed aggregation propensity or clinical phenotype. PMID:25052939
-
NASA Astrophysics Data System (ADS)
Ando, Yasunobu; Otani, Minoru
MXenes are a new, large family of layered materials synthesized from MAX phases by simple chemical treatments. Due to their enormous variations, MXenes have attracted great attention as promising candidates as anode materials for next-generation secondary batteries. Unfortunately, the specific capacitance of MXenes supercapacitors is lower than that of active-carbon ones. Theoretical investigation of the electric-double layer (EDL) at electrode interfaces is necessary to improve their capacitance. First-principles molecular dynamics (FPMD) simulation based on the density functional theory (DFT) is performed to estimate the EDL capacitance from a potential profile V(z) and a charge distribution q(z) induced by the ions at water-Ti2CTx (T =O, F) interfaces. Potential profiles V(z) of both Ti2CO2 and Ti2CF2 decrease about 1.0 eV steeply in a region of only 3 Å from a Ti layer, which is the same profile at the platinum interfaces. On the other hand, induced charge distribution q(z) depends on the species of surface termination. Induced electrons are introduced at Ti layers in the case of O surface termination. However, Ti2CF2 is not capable to store electrons at Ti layers because it is mono-valence anions. It indicates that effective surface-position of MXenes depends on the surface terminations. Our results are revealed that small induced charge leads the low EDL capacitance at MXene interfaces. This is because interface polarization due to strong interaction between water and Ti2CTx induces net charge. The surface net charge hinders the introduction of ion-induced charges.
-
Net-charge fluctuations in Pb-Pb collisions at sqrt[sNN]=2.76 TeV.
Abelev, B; Adam, J; Adamová, D; Adare, A M; Aggarwal, M M; Aglieri Rinella, G; Agocs, A G; Agostinelli, A; Aguilar Salazar, S; Ahammed, Z; Ahmad Masoodi, A; Ahmad, N; Ahn, S A; Ahn, S U; Akindinov, A; Aleksandrov, D; Alessandro, B; Alfaro Molina, R; Alici, A; Alkin, A; Almaráz Aviña, E; Alme, J; Alt, T; Altini, V; Altinpinar, S; Altsybeev, I; Andrei, C; Andronic, A; Anguelov, V; Anielski, J; Anson, C; Antičić, T; Antinori, F; Antonioli, P; Aphecetche, L; Appelshäuser, H; Arbor, N; Arcelli, S; Arend, A; Armesto, N; Arnaldi, R; Aronsson, T; Arsene, I C; Arslandok, M; Asryan, A; Augustinus, A; Averbeck, R; Awes, T C; Äystö, J; Azmi, M D; Bach, M; Badalà, A; Baek, Y W; Bailhache, R; Bala, R; Baldini Ferroli, R; Baldisseri, A; Baldit, A; Baltasar Dos Santos Pedrosa, F; Bán, J; Baral, R C; Barbera, R; Barile, F; Barnaföldi, G G; Barnby, L S; Barret, V; Bartke, J; Basile, M; Bastid, N; Basu, S; Bathen, B; Batigne, G; Batyunya, B; Baumann, C; Bearden, I G; Beck, H; Behera, N K; Belikov, I; Bellini, F; Bellwied, R; Belmont-Moreno, E; Bencedi, G; Beole, S; Berceanu, I; Bercuci, A; Berdnikov, Y; Berenyi, D; Bergognon, A A E; Berzano, D; Betev, L; Bhasin, A; Bhati, A K; Bhom, J; Bianchi, L; Bianchi, N; Bianchin, C; Bielčík, J; Bielčíková, J; Bilandzic, A; Bjelogrlic, S; Blanco, F; Blanco, F; Blau, D; Blume, C; Boccioli, M; Bock, N; Böttger, S; Bogdanov, A; Bøggild, H; Bogolyubsky, M; Boldizsár, L; Bombara, M; Book, J; Borel, H; Borissov, A; Bose, S; Bossú, F; Botje, M; Boyer, B; Braidot, E; Braun-Munzinger, P; Bregant, M; Breitner, T; Browning, T A; Broz, M; Brun, R; Bruna, E; Bruno, G E; Budnikov, D; Buesching, H; Bufalino, S; Bugaiev, K; Busch, O; Buthelezi, Z; Caballero Orduna, D; Caffarri, D; Cai, X; Caines, H; Calvo Villar, E; Camerini, P; Canoa Roman, V; Cara Romeo, G; Carena, F; Carena, W; Carlin Filho, N; Carminati, F; Carrillo Montoya, C A; Casanova Díaz, A; Castillo Castellanos, J; Castillo Hernandez, J F; Casula, E A R; Catanescu, V; Cavicchioli, C; Ceballos Sanchez, C; Cepila, J; Cerello, P; Chang, B; Chapeland, S; Charvet, J L; Chattopadhyay, S; Chattopadhyay, S; Chawla, I; Cherney, M; Cheshkov, C; Cheynis, B; Chibante Barroso, V; Chinellato, D D; Chochula, P; Chojnacki, M; Choudhury, S; Christakoglou, P; Christensen, C H; Christiansen, P; Chujo, T; Chung, S U; Cicalo, C; Cifarelli, L; Cindolo, F; Cleymans, J; Coccetti, F; Colamaria, F; Colella, D; Conesa Balbastre, G; Conesa del Valle, Z; Constantin, P; Contin, G; Contreras, J G; Cormier, T M; Corrales Morales, Y; Cortese, P; Cortés Maldonado, I; Cosentino, M R; Costa, F; Cotallo, M E; Crescio, E; Crochet, P; Cruz Alaniz, E; Cuautle, E; Cunqueiro, L; Dainese, A; Dalsgaard, H H; Danu, A; Das, D; Das, I; Das, K; Dash, S; Dash, A; De, S; de Barros, G O V; De Caro, A; de Cataldo, G; de Cuveland, J; De Falco, A; De Gruttola, D; Delagrange, H; Deloff, A; Demanov, V; De Marco, N; Dénes, E; De Pasquale, S; Deppman, A; Erasmo, G D; de Rooij, R; Diaz Corchero, M A; Di Bari, D; Dietel, T; Di Liberto, S; Di Mauro, A; Di Nezza, P; Divià, R; Djuvsland, Ø; Dobrin, A; Dobrowolski, T; Domínguez, I; Dönigus, B; Dordic, O; Driga, O; Dubey, A K; Ducroux, L; Dupieux, P; Dutta Majumdar, M R; Dutta Majumdar, A K; Elia, D; Emschermann, D; Engel, H; Erdal, H A; Espagnon, B; Estienne, M; Esumi, S; Evans, D; Eyyubova, G; Fabris, D; Faivre, J; Falchieri, D; Fantoni, A; Fasel, M; Fearick, R; Fedunov, A; Fehlker, D; Feldkamp, L; Felea, D; Fenton-Olsen, B; Feofilov, G; Fernández Téllez, A; Ferretti, A; Ferretti, R; Figiel, J; Figueredo, M A S; Filchagin, S; Finogeev, D; Fionda, F M; Fiore, E M; Floris, M; Foertsch, S; Foka, P; Fokin, S; Fragiacomo, E; Frankenfeld, U; Fuchs, U; Furget, C; Fusco Girard, M; Gaardhøje, J J; Gagliardi, M; Gago, A; Gallio, M; Gangadharan, D R; Ganoti, P; Garabatos, C; Garcia-Solis, E; Garishvili, I; Gerhard, J; Germain, M; Geuna, C; Gheata, A; Gheata, M; Ghidini, B; Ghosh, P; Di Giglio, C; Gianotti, P; Girard, M R; Giubellino, P; Gladysz-Dziadus, E; Glässel, P; Gomez, R; Gonschior, A; Ferreiro, E G; González-Trueba, L H; González-Zamora, P; Gorbunov, S; Goswami, A; Gotovac, S; Grabski, V; Graczykowski, L K; Grajcarek, R; Grelli, A; Grigoras, C; Grigoras, A; Grigoriev, V; Grigoryan, A; Grigoryan, S; Grinyov, B; Grion, N; Gros, P; Grosse-Oetringhaus, J F; Grossiord, J-Y; Grosso, R; Guber, F; Guernane, R; Guerra Gutierrez, C; Guerzoni, B; Guilbaud, M; Gulbrandsen, K; Gunji, T; Gupta, A; Gupta, R; Gutbrod, H; Haaland, Ø; Hadjidakis, C; Haiduc, M; Hamagaki, H; Hamar, G; Han, B H; Hanratty, L D; Hansen, A; Harmanova, Z; Harris, J W; Hartig, M; Hasegan, D; Hatzifotiadou, D; Hayrapetyan, A; Heckel, S T; Heide, M; Helstrup, H; Herghelegiu, A; Herrera Corral, G; Herrmann, N; Hess, B A; Hetland, K F; Hicks, B; Hille, P T; Hippolyte, B; Horaguchi, T; Hori, Y; Hristov, P; Hřivnáčová, I; Huang, M; Humanic, T J; Hwang, D S; Ichou, R; Ilkaev, R; Ilkiv, I; Inaba, M; Incani, E; Innocenti, G M; Innocenti, P G; Ippolitov, M; Irfan, M; Ivan, C; Ivanov, V; Ivanov, M; Ivanov, A; Ivanytskyi, O; Jachołkowski, A; Jacobs, P M; Jang, H J; Jangal, S; Janik, M A; Janik, R; Jayarathna, P H S Y; Jena, S; Jha, D M; Jimenez Bustamante, R T; Jirden, L; Jones, P G; Jung, H; Jusko, A; Kaidalov, A B; Kakoyan, V; Kalcher, S; Kaliňák, P; Kalliokoski, T; Kalweit, A; Kanaki, K; Kang, J H; Kaplin, V; Karasu Uysal, A; Karavichev, O; Karavicheva, T; Karpechev, E; Kazantsev, A; Kebschull, U; Keidel, R; Khan, P; Khan, M M; Khan, S A; Khanzadeev, A; Kharlov, Y; Kileng, B; Kim, D W; Kim, M; Kim, M; Kim, S H; Kim, D J; Kim, S; Kim, J H; Kim, J S; Kim, B; Kim, T; Kirsch, S; Kisel, I; Kiselev, S; Kisiel, A; Klay, J L; Klein, J; Klein-Bösing, C; Kliemant, M; Kluge, A; Knichel, M L; Knospe, A G; Koch, K; Köhler, M K; Kolojvari, A; Kondratiev, V; Kondratyeva, N; Konevskikh, A; Korneev, A; Kour, R; Kowalski, M; Kox, S; Koyithatta Meethaleveedu, G; Kral, J; Králik, I; Kramer, F; Kraus, I; Krawutschke, T; Krelina, M; Kretz, M; Krivda, M; Krizek, F; Krus, M; Kryshen, E; Krzewicki, M; Kucheriaev, Y; Kuhn, C; Kuijer, P G; Kulakov, I; Kumar, J; Kurashvili, P; Kurepin, A B; Kurepin, A; Kuryakin, A; Kushpil, V; Kushpil, S; Kvaerno, H; Kweon, M J; Kwon, Y; Ladrón de Guevara, P; Lakomov, I; Langoy, R; La Pointe, S L; Lara, C; Lardeux, A; La Rocca, P; Lazzeroni, C; Lea, R; Le Bornec, Y; Lechman, M; Lee, S C; Lee, K S; Lee, G R; Lefèvre, F; Lehnert, J; Leistam, L; Lenhardt, M; Lenti, V; León, H; Leoncino, M; León Monzón, I; León Vargas, H; Lévai, P; Lien, J; Lietava, R; Lindal, S; Lindenstruth, V; Lippmann, C; Lisa, M A; Liu, L; Loenne, P I; Loggins, V R; Loginov, V; Lohn, S; Lohner, D; Loizides, C; Loo, K K; Lopez, X; López Torres, E; Løvhøiden, G; Lu, X-G; Luettig, P; Lunardon, M; Luo, J; Luparello, G; Luquin, L; Luzzi, C; Ma, R; Ma, K; Madagodahettige-Don, D M; Maevskaya, A; Mager, M; Mahapatra, D P; Maire, A; Malaev, M; Maldonado Cervantes, I; Malinina, L; Mal'Kevich, D; Malzacher, P; Mamonov, A; Manceau, L; Mangotra, L; Manko, V; Manso, F; Manzari, V; Mao, Y; Marchisone, M; Mareš, J; Margagliotti, G V; Margotti, A; Marín, A; Marin Tobon, C A; Markert, C; Martashvili, I; Martinengo, P; Martínez, M I; Martínez Davalos, A; Martínez García, G; Martynov, Y; Mas, A; Masciocchi, S; Masera, M; Masoni, A; Massacrier, L; Mastromarco, M; Mastroserio, A; Matthews, Z L; Matyja, A; Mayani, D; Mayer, C; Mazer, J; Mazzoni, M A; Meddi, F; Menchaca-Rocha, A; Mercado Pérez, J; Meres, M; Miake, Y; Milano, L; Milosevic, J; Mischke, A; Mishra, A N; Miśkowiec, D; Mitu, C; Mlynarz, J; Mohanty, B; Mohanty, A K; Molnar, L; Montaño Zetina, L; Monteno, M; Montes, E; Moon, T; Morando, M; Moreira De Godoy, D A; Moretto, S; Morsch, A; Muccifora, V; Mudnic, E; Muhuri, S; Mukherjee, M; Müller, H; Munhoz, M G; Musa, L; Musso, A; Nandi, B K; Nania, R; Nappi, E; Nattrass, C; Naumov, N P; Navin, S; Nayak, T K; Nazarenko, S; Nazarov, G; Nedosekin, A; Nicassio, M; Niculescu, M; Nielsen, B S; Niida, T; Nikolaev, S; Nikolic, V; Nikulin, S; Nikulin, V; Nilsen, B S; Nilsson, M S; Noferini, F; Nomokonov, P; Nooren, G; Novitzky, N; Nyanin, A; Nyatha, A; Nygaard, C; Nystrand, J; Ochirov, A; Oeschler, H; Oh, S; Oh, S K; Oleniacz, J; Oppedisano, C; Ortiz Velasquez, A; Ortona, G; Oskarsson, A; Ostrowski, P; Otwinowski, J; Oyama, K; Ozawa, K; Pachmayer, Y; Pachr, M; Padilla, F; Pagano, P; Paić, G; Painke, F; Pajares, C; Pal, S; Pal, S K; Palaha, A; Palmeri, A; Papikyan, V; Pappalardo, G S; Park, W J; Passfeld, A; Pastirčák, B; Patalakha, D I; Paticchio, V; Pavlinov, A; Pawlak, T; Peitzmann, T; Pereira Da Costa, H; Pereira De Oliveira Filho, E; Peresunko, D; Pérez Lara, C E; Perez Lezama, E; Perini, D; Perrino, D; Peryt, W; Pesci, A; Peskov, V; Pestov, Y; Petráček, V; Petran, M; Petris, M; Petrov, P; Petrovici, M; Petta, C; Piano, S; Piccotti, A; Pikna, M; Pillot, P; Pinazza, O; Pinsky, L; Pitz, N; Piyarathna, D B; Płoskoń, M; Pluta, J; Pocheptsov, T; Pochybova, S; Podesta-Lerma, P L M; Poghosyan, M G; Polák, K; Polichtchouk, B; Pop, A; Porteboeuf-Houssais, S; Pospíšil, V; Potukuchi, B; Prasad, S K; Preghenella, R; Prino, F; Pruneau, C A; Pshenichnov, I; Puchagin, S; Puddu, G; Pujol Teixido, J; Pulvirenti, A; Punin, V; Putiš, M; Putschke, J; Quercigh, E; Qvigstad, H; Rachevski, A; Rademakers, A; Radomski, S; Räihä, T S; Rak, J; Rakotozafindrabe, A; Ramello, L; Ramírez Reyes, A; Raniwala, S; Raniwala, R; Räsänen, S S; Rascanu, B T; Rathee, D; Read, K F; Real, J S; Redlich, K; Reichelt, P; Reicher, M; Renfordt, R; Reolon, A R; Reshetin, A; Rettig, F; Revol, J-P; Reygers, K; Riccati, L; Ricci, R A; Richert, T; Richter, M; Riedler, P; Riegler, W; Riggi, F; Rodrigues Fernandes Rabacal, B; Rodríguez Cahuantzi, M; Rodriguez Manso, A; Røed, K; Rohr, D; Röhrich, D; Romita, R; Ronchetti, F; Rosnet, P; Rossegger, S; Rossi, A; Roy, C; Roy, P; Rubio Montero, A J; Rui, R; Ryabinkin, E; Rybicki, A; Sadovsky, S; Šafařík, K; Sahoo, R; Sahu, P K; Saini, J; Sakaguchi, H; Sakai, S; Sakata, D; Salgado, C A; Salzwedel, J; Sambyal, S; Samsonov, V; Sanchez Castro, X; Šándor, L; Sandoval, A; Sano, S; Sano, M; Santo, R; Santoro, R; Sarkamo, J; Scapparone, E; Scarlassara, F; Scharenberg, R P; Schiaua, C; Schicker, R; Schmidt, C; Schmidt, H R; Schreiner, S; Schuchmann, S; Schukraft, J; Schutz, Y; Schwarz, K; Schweda, K; Scioli, G; Scomparin, E; Scott, R; Scott, P A; Segato, G; Selyuzhenkov, I; Senyukov, S; Seo, J; Serci, S; Serradilla, E; Sevcenco, A; Shabetai, A; Shabratova, G; Shahoyan, R; Sharma, N; Sharma, S; Rohni, S; Shigaki, K; Shimomura, M; Shtejer, K; Sibiriak, Y; Siciliano, M; Sicking, E; Siddhanta, S; Siemiarczuk, T; Silvermyr, D; Silvestre, C; Simatovic, G; Simonetti, G; Singaraju, R; Singh, R; Singha, S; Singhal, V; Sinha, T; Sinha, B C; Sitar, B; Sitta, M; Skaali, T B; Skjerdal, K; Smakal, R; Smirnov, N; Snellings, R J M; Søgaard, C; Soltz, R; Son, H; Song, M; Song, J; Soos, C; Soramel, F; Sputowska, I; Spyropoulou-Stassinaki, M; Srivastava, B K; Stachel, J; Stan, I; Stan, I; Stefanek, G; Steinbeck, T; Steinpreis, M; Stenlund, E; Steyn, G; Stiller, J H; Stocco, D; Stolpovskiy, M; Strabykin, K; Strmen, P; Suaide, A A P; Subieta Vásquez, M A; Sugitate, T; Suire, C; Sukhorukov, M; Sultanov, R; Šumbera, M; Susa, T; Szanto de Toledo, A; Szarka, I; Szczepankiewicz, A; Szostak, A; Szymanski, M; Takahashi, J; Tapia Takaki, J D; Tauro, A; Tejeda Muñoz, G; Telesca, A; Terrevoli, C; Thäder, J; Thomas, D; Tieulent, R; Timmins, A R; Tlusty, D; Toia, A; Torii, H; Toscano, L; Truesdale, D; Trzaska, W H; Tsuji, T; Tumkin, A; Turrisi, R; Tveter, T S; Ulery, J; Ullaland, K; Ulrich, J; Uras, A; Urbán, J; Urciuoli, G M; Usai, G L; Vajzer, M; Vala, M; Valencia Palomo, L; Vallero, S; van der Kolk, N; Vande Vyvre, P; van Leeuwen, M; Vannucci, L; Vargas, A; Varma, R; Vasileiou, M; Vasiliev, A; Vechernin, V; Veldhoen, M; Venaruzzo, M; Vercellin, E; Vergara, S; Vernet, R; Verweij, M; Vickovic, L; Viesti, G; Vikhlyantsev, O; Vilakazi, Z; Villalobos Baillie, O; Vinogradov, A; Vinogradov, L; Vinogradov, Y; Virgili, T; Viyogi, Y P; Vodopyanov, A; Voloshin, K; Voloshin, S; Volpe, G; von Haller, B; Vranic, D; Øvrebekk, G; Vrláková, J; Vulpescu, B; Vyushin, A; Wagner, V; Wagner, B; Wan, R; Wang, M; Wang, D; Wang, Y; Wang, Y; Watanabe, K; Weber, M; Wessels, J P; Westerhoff, U; Wiechula, J; Wikne, J; Wilde, M; Wilk, G; Wilk, A; Williams, M C S; Windelband, B; Xaplanteris Karampatsos, L; Yaldo, C G; Yamaguchi, Y; Yang, H; Yang, S; Yasnopolskiy, S; Yi, J; Yin, Z; Yoo, I-K; Yoon, J; Yu, W; Yuan, X; Yushmanov, I; Zach, C; Zampolli, C; Zaporozhets, S; Zarochentsev, A; Závada, P; Zaviyalov, N; Zbroszczyk, H; Zelnicek, P; Zgura, I S; Zhalov, M; Zhang, X; Zhang, H; Zhou, F; Zhou, D; Zhou, Y; Zhu, J; Zhu, J; Zhu, X; Zichichi, A; Zimmermann, A; Zinovjev, G; Zoccarato, Y; Zynovyev, M; Zyzak, M
2013-04-12
We report the first measurement of the net-charge fluctuations in Pb-Pb collisions at sqrt[sNN]=2.76 TeV, measured with the ALICE detector at the CERN Large Hadron Collider. The dynamical fluctuations per unit entropy are observed to decrease when going from peripheral to central collisions. An additional reduction in the amount of fluctuations is seen in comparison to the results from lower energies. We examine the dependence of fluctuations on the pseudorapidity interval, which may account for the dilution of fluctuations during the evolution of the system. We find that the fluctuations at the LHC are smaller compared to the measurements at the BNL Relativistic Heavy Ion Collider, and as such, closer to what has been theoretically predicted for the formation of a quark-gluon plasma.
-
Simulation of diffuse-charge capacitance in electric double layer capacitors
NASA Astrophysics Data System (ADS)
Sun, Ning; Gersappe, Dilip
2017-01-01
We use a Lattice Boltzmann Model (LBM) in order to simulate diffuse-charge dynamics in Electric Double Layer Capacitors (EDLCs). Simulations are carried out for both the charge and the discharge processes on 2D systems of complex random electrode geometries (pure random, random spheres and random fibers). The steric effect of concentrated solutions is considered by using a Modified Poisson-Nernst-Planck (MPNP) equations and compared with regular Poisson-Nernst-Planck (PNP) systems. The effects of electrode microstructures (electrode density, electrode filler morphology, filler size, etc.) on the net charge distribution and charge/discharge time are studied in detail. The influence of applied potential during discharging process is also discussed. Our studies show how electrode morphology can be used to tailor the properties of supercapacitors.
-
Freeze-out conditions from net-proton and net-charge fluctuations at RHIC
Alba, Paolo; Alberico, Wanda; Bellwied, Rene; ...
2014-09-26
We calculate ratios of higher-order susceptibilities quantifying fluctuations in the number of net-protons and in the net-electric charge using the Hadron Resonance Gas (HRG) model. We take into account the effect of resonance decays, the kinematic acceptance cuts in rapidity, pseudo-rapidity and transverse momentum used in the experimental analysis, as well as a randomization of the isospin of nucleons in the hadronic phase. By comparing these results to the latest experimental data from the STAR Collaboration, we determine the freeze-out conditions from net-electric charge and net-proton distributions and discuss their consistency.
-
Energy dependence of strangeness production and event-byevent fluctuations
NASA Astrophysics Data System (ADS)
Rustamov, Anar
2018-02-01
We review the energy dependence of strangeness production in nucleus-nucleus collisions and contrast it with the experimental observations in pp and p-A collisions at LHC energies as a function of the charged particle multiplicities. For the high multiplicity final states the results from pp and p-Pb reactions systematically approach the values obtained from Pb-Pb collisions. In statistical models this implies an approach to the thermodynamic limit, where differences of mean multiplicities between various formalisms, such as Canonical and Grand Canonical Ensembles, vanish. Furthermore, we report on event-by-event net-proton fluctuations as measured by STAR at RHIC/BNL and by ALICE at LHC/CERN and discuss various non-dynamical contributions to these measurements, which should be properly subtracted before comparison to theoretical calculations on dynamical net-baryon fluctuations.
-
NASA Astrophysics Data System (ADS)
Polkehn, M.; Tamura, H.; Burghardt, I.
2018-01-01
This study addresses the mechanism of ultrafast charge separation in regioregular oligothiophene-fullerene assemblies representative of poly-3-hexylthiophene (P3HT)-[6,6]-phenyl-C61 butyric acid methyl ester (PCBM) heterojunctions, with special emphasis on the inclusion of charge transfer excitons in the oligothiophene phase. The formation of polaronic inter-chain charge separated species in highly ordered oligothiophene has been demonstrated in recent experiments and could have a significant impact on the net charge transfer to the fullerene acceptor. The present approach combines a first-principles parametrized multi-site Hamiltonian, based on time-dependent density functional theory calculations, with accurate quantum dynamics simulations using the multi-layer multi-configuration time-dependent Hartree method. Quantum dynamical studies are carried out for up to 182 electronic states and 112 phonon modes. The present analysis follows up on our previous study of (Huix-Rotllant et al 2015 J. Phys. Chem. Lett. 6 1702) and significantly expands the scope of this analysis by including the dynamical role of charge transfer excitons. Our investigation highlights the pronounced mixing of photogenerated Frenkel excitons with charge transfer excitons in the oligothiophene domain, and the opening of new transfer channels due the creation of such charge-separated species. As a result, it turns out that the interfacial donor/acceptor charge transfer state can be largely circumvented due to the presence of charge transfer excitons. However, the latter states in turn act as a trap, such that the free carrier yield observed on ultrafast time scales is tangibly reduced. The present analysis underscores the complexity of the transfer pathways at P3HT-PCBM type junctions.
-
Higashi, Hidenori; Tokumi, Takuya; Hogan, Christopher J; Suda, Hiroshi; Seto, Takafumi; Otani, Yoshio
2015-06-28
We use a combination of tandem ion mobility spectrometry (IMS-IMS, with differential mobility analyzers), molecular dynamics (MD) simulations, and analytical models to examine both neutral solvent (H2O) and ion (solvated Na(+)) evaporation from aqueous sodium chloride nanodrops. For experiments, nanodrops were produced via electrospray ionization (ESI) of an aqueous sodium chloride solution. Two nanodrops were examined in MD simulations: a 2500 water molecule nanodrop with 68 Na(+) and 60 Cl(-) ions (an initial net charge of z = +8), and (2) a 1000 water molecule nanodrop with 65 Na(+) and 60 Cl(-) ions (an initial net charge of z = +5). Specifically, we used MD simulations to examine the validity of a model for the neutral evaporation rate incorporating both the Kelvin (surface curvature) and Thomson (electrostatic) influences, while both MD simulations and experimental measurements were compared to predictions of the ion evaporation rate equation of Labowsky et al. [Anal. Chim. Acta, 2000, 406, 105-118]. Within a single fit parameter, we find excellent agreement between simulated and modeled neutral evaporation rates for nanodrops with solute volume fractions below 0.30. Similarly, MD simulation inferred ion evaporation rates are in excellent agreement with predictions based on the Labowsky et al. equation. Measurements of the sizes and charge states of ESI generated NaCl clusters suggest that the charge states of these clusters are governed by ion evaporation, however, ion evaporation appears to have occurred with lower activation energies in experiments than was anticipated based on analytical calculations as well as MD simulations. Several possible reasons for this discrepancy are discussed.
-
NASA Astrophysics Data System (ADS)
Li, Weifeng; Mu, Yuguang
2012-02-01
It has been a long history that urea and guanidinium chloride (GdmCl) are used as agents for denaturing proteins. The underlying mechanism has been extensively studied in the past several decades. However, the question regarding why GdmCl is much stronger than urea has seldom been touched. Here, through molecular dynamics simulations, we show that a 4 M GdmCl solution is more able than 7 M urea solution to dissociate both hydrophobic and charged nano-particles (NP). Both urea and GdmCl affect the NPs' aggregation through direct binding to the NP surface. The advantages of GdmCl originate from the net charge of bound guanidinium ions which can generate a local positively charged environment around hydrophobic and negatively charged NPs. This effective coating can introduce Coulombic repulsion between all the NPs. Urea shows certain ability to dissociate hydrophobic NPs. However, in the case of charged NPs, urea molecules located between two opposite-charged NPs will form ordered hydrogen bonds, acting like ``glue'' which prevents separation of the NPs. Although urea can form hydrogen bonds with either hydrophilic amino acids or the protein backbone, which are believed to contribute to protein denaturation, our findings strongly suggest that this property does not always contribute positively to urea's denaturation power.
-
Conserved charge fluctuations at vanishing and non-vanishing chemical potential
NASA Astrophysics Data System (ADS)
Karsch, Frithjof
2017-11-01
Up to 6th order cumulants of fluctuations of net baryon-number, net electric charge and net strangeness as well as correlations among these conserved charge fluctuations are now being calculated in lattice QCD. These cumulants provide a wealth of information on the properties of strong-interaction matter in the transition region from the low temperature hadronic phase to the quark-gluon plasma phase. They can be used to quantify deviations from hadron resonance gas (HRG) model calculations which frequently are used to determine thermal conditions realized in heavy ion collision experiments. Already some second order cumulants like the correlations between net baryon-number and net strangeness or net electric charge differ significantly at temperatures above 155 MeV in QCD and HRG model calculations. We show that these differences increase at non-zero baryon chemical potential constraining the applicability range of HRG model calculations to even smaller values of the temperature.
-
Xie, Wangshen; Orozco, Modesto; Truhlar, Donald G; Gao, Jiali
2009-02-17
A recently proposed electronic structure-based force field called the explicit polarization (X-Pol) potential is used to study many-body electronic polarization effects in a protein, in particular by carrying out a molecular dynamics (MD) simulation of bovine pancreatic trypsin inhibitor (BPTI) in water with periodic boundary conditions. The primary unit cell is cubic with dimensions ~54 × 54 × 54 Å(3), and the total number of atoms in this cell is 14281. An approximate electronic wave function, consisting of 29026 basis functions for the entire system, is variationally optimized to give the minimum Born-Oppenheimer energy at every MD step; this allows the efficient evaluation of the required analytic forces for the dynamics. Intramolecular and intermolecular polarization and intramolecular charge transfer effects are examined and are found to be significant; for example, 17 out of 58 backbone carbonyls differ from neutrality on average by more than 0.1 electron, and the average charge on the six alanines varies from -0.05 to +0.09. The instantaneous excess charges vary even more widely; the backbone carbonyls have standard deviations in their fluctuating net charges from 0.03 to 0.05, and more than half of the residues have excess charges whose standard deviation exceeds 0.05. We conclude that the new-generation X-Pol force field permits the inclusion of time-dependent quantum mechanical polarization and charge transfer effects in much larger systems than was previously possible.
-
Lead-acid batteries in micro-hybrid applications. Part I. Selected key parameters
NASA Astrophysics Data System (ADS)
Schaeck, S.; Stoermer, A. O.; Kaiser, F.; Koehler, L.; Albers, J.; Kabza, H.
Micro-hybrid electric vehicles were launched by BMW in March 2007. These are equipped with brake energy regeneration (BER) and the automatic start and stop function (ASSF) of the internal combustion engine. These functions are based on common 14 V series components and lead-acid (LA) batteries. The novelty is given by the intelligent onboard energy management, which upgrades the conventional electric system to the micro-hybrid power system (MHPS). In part I of this publication the key factors for the operation of LA batteries in the MHPS are discussed. Especially for BER one is high dynamic charge acceptance (DCA) for effective boost charging. Vehicle rest time is identified as a particular negative parameter for DCA. It can be refreshed by regular fully charging at elevated charge voltage. Thus, the batteries have to be outstandingly robust against overcharge and water loss. This can be accomplished for valve-regulated lead-acid (VRLA) batteries at least if they are mounted in the trunk. ASSF goes along with frequent high-rate loads for warm cranking. The internal resistance determines the drop of the power net voltage during cranking and is preferably low for reasons of power net stability even after years of operation. Investigations have to be done with aged 90 Ah VRLA-absorbent glass mat (AGM) batteries. Battery operation at partial state-of-charge gives a higher risk of deep discharging (overdischarging). Subsequent re-charging then is likely to lead to the formation of micro-short circuits in the absorbent glass mat separator.
-
NASA Astrophysics Data System (ADS)
Kitazawa, Masakiyo; Asakawa, Masayuki; Ono, Hirosato
2014-01-01
We investigate the time evolution of higher order cumulants of conserved charges in a volume with the diffusion master equation. Applying the result to the diffusion of non-Gaussian fluctuations in the hadronic stage of relativistic heavy ion collisions, we show that the fourth-order cumulant of net-electric charge at LHC energy is suppressed compared with the recently observed second-order cumulant at ALICE, if the higher order cumulants at hadronization are suppressed compared with their values in the hadron phase in equilibrium. The significance of the experimental information on the rapidity window dependence of various cumulants in investigating the history of the dynamical evolution of the hot medium created in relativistic heavy ion collisions is emphasized.
-
Direct Measurement of Charge Regulation in Metalloprotein Electron Transfer.
Zahler, Collin T; Zhou, Hongyu; Abdolvahabi, Alireza; Holden, Rebecca L; Rasouli, Sanaz; Tao, Peng; Shaw, Bryan F
2018-05-04
Determining whether a protein regulates its net electrostatic charge during electron transfer (ET) will deepen our mechanistic understanding of how polypeptides tune rates and free energies of ET (e.g., by affecting reorganization energy, and/or redox potential). Charge regulation during ET has never been measured for proteins because few tools exist to measure the net charge of a folded protein in solution at different oxidation states. Herein, we used a niche analytical tool (protein charge ladders analyzed with capillary electrophoresis) to determine that the net charges of myoglobin, cytochrome c, and azurin change by 0.62±0.06, 1.19±0.02, and 0.51±0.04 units upon single ET. Computational analysis predicts that these fluctuations in charge arise from changes in the pK a values of multiple non-coordinating residues (predominantly histidine) that involve between 0.42-0.90 eV. These results suggest that ionizable residues can tune the reactivity of redox centers by regulating the net charge of the entire protein-cofactor-solvent complex. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
-
Higher moments of multiplicity fluctuations in a hadron-resonance gas with exact conservation laws
NASA Astrophysics Data System (ADS)
Fu, Jing-Hua
2017-09-01
Higher moments of multiplicity fluctuations of hadrons produced in central nucleus-nucleus collisions are studied within the hadron-resonance gas model in the canonical ensemble. Exact conservation of three charges, baryon number, electric charge, and strangeness is enforced in the large volume limit. Moments up to the fourth order of various particles are calculated at CERN Super Proton Synchrotron, BNL Relativistic Heavy Ion Collider (RHIC), and CERN Large Hadron Collider energies. The asymptotic fluctuations within a simplified model with only one conserved charge in the canonical ensemble are discussed where simple analytical expressions for moments of multiplicity distributions can be obtained. Moments products of net-proton, net-kaon, and net-charge distributions in Au + Au collisions at RHIC energies are calculated. The pseudorapidity coverage dependence of net-charge fluctuation is discussed.
-
Contribution of Electrostatics in the Fibril Stability of a Model Ionic-Complementary Peptide.
Owczarz, Marta; Casalini, Tommaso; Motta, Anna C; Morbidelli, Massimo; Arosio, Paolo
2015-12-14
In this work we quantified the role of electrostatic interactions in the self-assembly of a model amphiphilic peptide (RADA 16-I) into fibrillar structures by a combination of size exclusion chromatography and molecular simulations. For the peptide under investigation, it is found that a net charge of +0.75 represents the ideal condition to promote the formation of regular amyloid fibrils. Lower net charges favor the formation of amorphous precipitates, while larger net charges destabilize the fibrillar aggregates and promote a reversible dissociation of monomers from the ends of the fibrils. By quantifying the dependence of the equilibrium constant of this reversible reaction on the pH value and the peptide net charge, we show that electrostatic interactions contribute largely to the free energy of fibril formation. The addition of both salt and a charged destabilizer (guanidinium hydrochloride) at moderate concentration (0.3-1 M) shifts the monomer-fibril equilibrium toward the fibrillar state. Whereas the first effect can be explained by charge screening of electrostatic repulsion only, the promotion of fibril formation in the presence of guanidinium hydrochloride is also attributed to modifications of the peptide conformation. The results of this work indicate that the global peptide net charge is a key property that correlates well with the fibril stability, although the peptide conformation and the surface charge distribution also contribute to the aggregation propensity.
-
Biscombe, Christian J C; Davidson, Malcolm R; Harvie, Dalton J E
2012-01-01
A mathematical framework for analysing electrokinetic flow in microchannel networks is outlined. The model is based on conservation of volume and total charge at network junctions, but in contrast to earlier theories also incorporates conservation of ion charge there. The model is applied to mixed pressure-driven/electro-osmotic flows of binary electrolytes through homogeneous microchannels as well as a 4:1:4 contraction-expansion series network. Under conditions of specified volumetric flow rate and ion currents, non-linear steady-state phenomena may arise: when the direction of the net co-ion flux is opposite to the direction of the net volumetric flow, two different fully developed, steady-state flow solutions may be obtained. Model predictions are compared with two-dimensional computational fluid dynamics (CFD) simulations. For systems where two steady states are realisable, the ultimate steady behaviour is shown to depend in part upon the initial state of the system. Copyright © 2011 Elsevier Inc. All rights reserved.
-
ERIC Educational Resources Information Center
Tovar, Glomen
2018-01-01
A software to calculate the net charge and to predict the isoelectric point (pI) of a polypeptide is developed in this work using the graphical programming language LabVIEW. Through this instrument the net charges of the ionizable residues of the chains of the proteins are calculated at different pH values, tabulated, pI is predicted and an Excel…
-
Effect of resonance decay on conserved number fluctuations in a hadron resonance gas model
NASA Astrophysics Data System (ADS)
Mishra, D. K.; Garg, P.; Netrakanti, P. K.; Mohanty, A. K.
2016-07-01
We study the effect of charged secondaries coming from resonance decay on the net-baryon, net-charge, and net-strangeness fluctuations in high-energy heavy-ion collisions within the hadron resonance gas (HRG) model. We emphasize the importance of including weak decays along with other resonance decays in the HRG, while comparing with the experimental observables. The effect of kinematic cuts on resonances and primordial particles on the conserved number fluctuations are also studied. The HRG model calculations with the inclusion of resonance decays and kinematical cuts are compared with the recent experimental data from STAR and PHENIX experiments. We find good agreement between our model calculations and the experimental measurements for both net-proton and net-charge distributions.
-
NASA Technical Reports Server (NTRS)
Marshall, J.; Sauke, T.
1999-01-01
Electrostatic forces strongly influence the behavior of granular materials in both dispersed (cloud) systems and semi-packed systems. These forces can cause aggregation or dispersion of particles and are important in a variety of astrophysical and planetary settings. There are also many industrial and commercial settings where granular matter and electrostatics become partners for both good and bad. This partnership is important for human exploration on Mars where dust adheres to suits, machines, and habitats. Long-range Coulombic (electrostatic) forces, as opposed to contact-induced dipoles and van der Waals attractions, are generally regarded as resulting from net charge. We have proposed that in addition to net charge interactions, randomly distributed charge carriers on grains will result in a dipole moment regardless of any net charge. If grains are unconfined, or fluidized, they will rotate so that the dipole always induces attraction between grains. Aggregates are readily formed, and Coulombic polarity resulting from the dipole produces end-to-end stacking of grains to form filamentary aggregates. This has been demonstrated in USML experiments on Space Shuttle where microgravity facilitated the unmasking of static forces. It has also been demonstrated in a computer model using grains with charge carriers of both sign. Model results very closely resembled micro-g results with actual sand grains. Further computer modeling of the aggregation process has been conducted to improve our understanding of the aggregation process, and to provide a predictive tool for microgravity experiments slated for Space Station. These experiments will attempt to prove the dipole concept as outlined above. We have considerably enhanced the original computer model: refinements to the algorithm have improved the fidelity of grain behavior during grain contact, special attention has been paid to simulation time steps to enable establishment of a meaningful, quantitative time axis, and calibration of rounding accuracies have been conducted to test cumulative numerical influences in the model. The model has been run for larger grain populations, variable initial cloud densities, and we have introduced random net charging to individual grains, as well as a net charge to the cloud as a whole. The model uses 3 positive and 3 negative charges randomly distributed on each grain, with up to 160 grains contained within various size "boxes" that define the initial number densities in the clouds. Each charge represents localized charged region on a grain, but does not necessarily imply single quantized charge carriers. The Coulomb equations are then allowed to interact for each monopole: dipoles and any higher order charge coupling is a natural product of these "free" interactions over which the modeler exerts no influence. The charges are placed on surfaces of grains at random locations. A series of runs was conducted for neutral grains that had a perfect balance of negative and positive char carriers. Runs were also conducted with grains having additional fractional charges ranging between 0 and 1. By adding fractional charges of one sign, the model created grain populations in which all grains had excess charges the same sign, giving the cloud an overall net charge. This simulates clouds subjected to ionizing radiation (e. protoplanetary debris disk around a protosun), or any other process of charge biasing in a grain population (e.g., volcanic plumes). In another run series, random fractional charges of either sign were added to the grains so th some grains had a slight net positive charge while others had a slight net negative charge. This simulates triboelectrically-charged grain populations in which acquisition of an electron by one surface is at the expense creating a hole elsewhere. This dual sign charging was applied in two ways: in one case the cloud remained neutral by ensuring that all grain excess charges added to zero; in the other case, the cloud was permitted slight net char by not imposing a charge-balance condition. Additional information is contained in the original.
-
McAllister, Robert G; Metwally, Haidy; Sun, Yu; Konermann, Lars
2015-10-07
The mechanism whereby gaseous protein ions are released from charged solvent droplets during electrospray ionization (ESI) remains a matter of debate. Also, it is unclear to what extent electrosprayed proteins retain their solution structure. Molecular dynamics (MD) simulations offer insights into the temporal evolution of protein systems. Surprisingly, there have been no all-atom simulations of the protein ESI process to date. The current work closes this gap by investigating the behavior of protein-containing aqueous nanodroplets that carry excess positive charge. We focus on "native ESI", where proteins initially adopt their biologically active solution structures. ESI proceeds while the protein remains entrapped within the droplet. Protein release into the gas phase occurs upon solvent evaporation to dryness. Droplet shrinkage is accompanied by ejection of charge carriers (Na(+) for the conditions chosen here), keeping the droplet at ∼85% of the Rayleigh limit throughout its life cycle. Any remaining charge carriers bind to the protein as the final solvent molecules evaporate. The outcome of these events is largely independent of the initial protein charge and the mode of charge carrier binding. ESI charge states and collision cross sections of the MD structures agree with experimental data. Our results confirm the Rayleigh/charged residue model (CRM). Field emission of excess Na(+) plays an ancillary role by governing the net charge of the shrinking droplet. Models that envision protein ejection from the droplet are not supported. Most nascent CRM ions retain native-like conformations. For unfolded proteins ESI likely proceeds along routes that are different from the native state mechanism explored here.
-
Assessment of the Electrification of the Road Transport Sector on Net System Emissions
NASA Astrophysics Data System (ADS)
Miller, James
As worldwide environmental consciousness grows, electric vehicles (EVs) are becoming more common and despite the incredible potential for emissions reduction, the net emissions of the power system supply side plus the transportation system are dependent on the generation matrix. Current EV charging patterns tend to correspond directly with the peak consumption hours and have the potential to increase demand sharply allowing for only a small penetration of Electric Vehicles. Using the National Household Travel Survey (NHTS) data a model is created for vehicle travel patterns using trip chaining. Charging schemes are modeled to include uncontrolled residential, uncontrolled residential/industrial charging, optimized charging and optimized charging with vehicle to grid discharging. A charging profile is then determined based upon the assumption that electric vehicles would directly replace a percentage of standard petroleum-fueled vehicles in a known system. Using the generation profile for the specified region, a unit commitment model is created to establish not only the generation dispatch, but also the net CO2 profile for variable EV penetrations and charging profiles. This model is then used to assess the impact of the electrification of the road transport sector on the system net emissions.
-
Equilibrium polyelectrolyte bundles with different multivalent counterion concentrations
NASA Astrophysics Data System (ADS)
Sayar, Mehmet; Holm, Christian
2010-09-01
We present the results of molecular-dynamics simulations on the salt concentration dependence of the formation of polyelectrolyte bundles in thermodynamic equilibrium. Extending our results on salt-free systems we investigate here deficiency or excess of trivalent counterions in solution. Our results reveal that the trivalent counterion concentration significantly alters the bundle size and size distribution. The onset of bundle formation takes place at earlier Bjerrum length values with increasing trivalent counterion concentration. For the cases of 80%, 95%, and 100% charge compensation via trivalent counterions, the net charge of the bundles decreases with increasing size. We suggest that competition among two different mechanisms, counterion condensation and merger of bundles, leads to a nonmonotonic change in line-charge density with increasing Bjerrum length. The investigated case of having an abundance of trivalent counterions by 200% prohibits such a behavior. In this case, we find that the difference in effective line-charge density of different size bundles diminishes. In fact, the system displays an isoelectric point, where all bundles become charge neutral.
-
Wiig, Helge; Gyenge, Christina; Iversen, Per Ole; Gullberg, Donald; Tenstad, Olav
2008-05-01
The interstitial space is a dynamic microenvironment that consists of interstitial fluid and structural molecules of the extracellular matrix, such as glycosaminoglycans (hyaluronan and proteoglycans) and collagen. Macromolecules can distribute in the interstitium only in those spaces unoccupied by structural components, a phenomenon called interstitial exclusion. The exclusion phenomenon has direct consequences for plasma volume regulation. Early studies have assigned a major role to collagen as an excluding agent that accounts for the sterical (geometrical) exclusion. More recently, it has been shown that the contribution of negatively charged glycosaminoglycans might also be significant, resulting in an additional electrostatical exclusion effect. This charge effect may be of importance for drug uptake and suggests that either the glycosaminoglycans or the net charge of macromolecular substances to be delivered may be targeted to increase the available volume and uptake of macromolecular therapeutic agents in tumor tissue. Here, we provide an overview of the structural components of the interstitium and discuss the importance the sterical and electrostatical components have on the dynamics of transcapillary fluid exchange.
-
NASA Astrophysics Data System (ADS)
Bazavov, A.; Bhattacharya, Tanmoy; DeTar, C. E.; Ding, H.-T.; Gottlieb, Steven; Gupta, Rajan; Hegde, P.; Heller, Urs M.; Karsch, F.; Laermann, E.; Levkova, L.; Mukherjee, Swagato; Petreczky, P.; Schmidt, Christian; Soltz, R. A.; Soeldner, W.; Sugar, R.; Vranas, Pavlos M.
2012-08-01
We calculate the quadratic fluctuations of net baryon number, electric charge and strangeness as well as correlations among these conserved charges in (2+1)-flavor lattice QCD at zero chemical potential. Results are obtained using calculations with tree-level improved gauge and the highly improved staggered quark actions with almost physical light and strange quark masses at three different values of the lattice cutoff. Our choice of parameters corresponds to a value of 160 MeV for the lightest pseudoscalar Goldstone mass and a physical value of the kaon mass. The three diagonal charge susceptibilities and the correlations among conserved charges have been extrapolated to the continuum limit in the temperature interval 150MeV≤T≤250MeV. We compare our results with the hadron resonance gas (HRG) model calculations and find agreement with HRG model results only for temperatures T≲150MeV. We observe significant deviations in the temperature range 160MeV≲T≲170MeV and qualitative differences in the behavior of the three conserved charge sectors. At T≃160MeV quadratic net baryon number fluctuations in QCD agree with HRG model calculations, while the net electric charge fluctuations in QCD are about 10% smaller and net strangeness fluctuations are about 20% larger. These findings are relevant to the discussion of freeze-out conditions in relativistic heavy ion collisions.
-
Zakim, D; Eibl, H
1992-07-05
Studies of the mechanism of lipid-induced regulation of the microsomal enzyme UDP-glucuronosyltransferase have been extended by examining the influence of charge within the polar region on the ability of lipids to activate delipidated pure enzyme. The effects of net negative charge, of charge separation in phosphocholine, and of the distribution of charge in the polar region of lipids were studied using the GT2p isoform isolated from pig liver. Prior experiments have shown that lipids with net negative charge inhibit the enzyme (Zakim, D., Cantor, M., and Eibl, H. (1988) J. Biol. Chem. 263, 5164-5169). The current experiments show that the extent of inhibition on a molar basis increases as the net negative charge increases from -1 to -2. The inhibitory effect of negatively charged lipids is on the functional state of the enzyme and is not due to electrostatic repulsion of negatively charged substrates of the enzyme. Although the inhibitory effect of net negative charge is removed when negative charge is balanced by a positive charge due to a quaternary nitrogen, neutrality of the polar region is not a sufficient condition for activation of the enzyme. In addition to a balance of charge between Pi and the quaternary nitrogen, the distance between the negative and positive charges and the orientation of the dipole created by them are critical for activation of GT2p. The negative and positive charges must be separated by the equivalent of three -CH2- groups for optimal activation by a lipid. Shortening this distance by one -CH2- unit leads to a lipid that is ineffective in activating the enzyme. Reversal of the orientation of the dipole in which the negative charge is on the polymethylene side of the lipid-water interface and the positive charge extends into water also produces a lipid that is not effective for activating GT2p. On the other hand, lipids with phosphoserine as the polar region, which has the "normal" P-N distance but carries a net negative charge, do not inhibit GT2p. This result again illustrates the importance of the dipole of phosphocholine for modulating the functional state of GT2p.
-
DOE Office of Scientific and Technical Information (OSTI.GOV)
Lisal, Martin; Department of Physics, Faculty of Science, J. E. Purkinje University, 400 96 Usti n. Lab.; Izak, Pavel
Molecular dynamics simulations of n-hexane adsorbed onto the interface of 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide ([bmim][Tf{sub 2}N]) are performed at three n-hexane surface densities, ranged from 0.7 to 2.3 {mu}mol/m{sup 2} at 300 K. For [bmim][Tf{sub 2}N] room-temperature ionic liquid, we use a non-polarizable all-atom force field with the partial atomic charges based on ab initio calculations for the isolated ion pair. The net charges of the ions are {+-}0.89e, which mimics the anion to cation charge transfer and polarization effects. The OPLS-AA force field is employed for modeling of n-hexane. The surface tension is computed using the mechanical route and itsmore » value decreases with increase of the n-hexane surface density. The [bmim][Tf{sub 2}N]/n-hexane interface is analyzed using the intrinsic method, and the structural and dynamic properties of the interfacial, sub-interfacial, and central layers are computed. We determine the surface roughness, global and intrinsic density profiles, and orientation ordering of the molecules to describe the structure of the interface. We further compute the survival probability, normal and lateral self-diffusion coefficients, and re-orientation correlation functions to elucidate the effects of n-hexane on dynamics of the cations and anions in the layers.« less
-
Lísal, Martin; Izák, Pavel
2013-07-07
Molecular dynamics simulations of n-hexane adsorbed onto the interface of 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide ([bmim][Tf2N]) are performed at three n-hexane surface densities, ranged from 0.7 to 2.3 μmol/m(2) at 300 K. For [bmim][Tf2N] room-temperature ionic liquid, we use a non-polarizable all-atom force field with the partial atomic charges based on ab initio calculations for the isolated ion pair. The net charges of the ions are ±0.89e, which mimics the anion to cation charge transfer and polarization effects. The OPLS-AA force field is employed for modeling of n-hexane. The surface tension is computed using the mechanical route and its value decreases with increase of the n-hexane surface density. The [bmim][Tf2N]/n-hexane interface is analyzed using the intrinsic method, and the structural and dynamic properties of the interfacial, sub-interfacial, and central layers are computed. We determine the surface roughness, global and intrinsic density profiles, and orientation ordering of the molecules to describe the structure of the interface. We further compute the survival probability, normal and lateral self-diffusion coefficients, and re-orientation correlation functions to elucidate the effects of n-hexane on dynamics of the cations and anions in the layers.
-
Conserved charge fluctuations using the D measure in heavy-ion collisions
NASA Astrophysics Data System (ADS)
Mishra, D. K.; Netrakanti, P. K.; Garg, P.
2017-05-01
We study the net-charge fluctuation D -measure variable, in high-energy heavy-ion collisions in heavy-ion jet interaction generator (HIJING), ultrarelativistic quantum molecular dynamics (UrQMD), and hadron resonance gas (HRG) models for various center-of-mass energies (√{sNN}). The effects of kinematic acceptance and resonance decay, in the pseudorapidity acceptance interval (Δ η ) and lower transverse momentum (pTmin) threshold, on fluctuation measures are discussed. A strong dependence of D with the Δ η in HIJING and UrQMD models is observed as opposed to results obtained from the HRG model. The dissipation of fluctuation signal is estimated by fitting the D measure as a function of the Δ η . An extrapolated function for higher Δ η values at lower √{sNN} is different from the results obtained from models. Particle species dependence of D and the effect of the pTmin selection threshold are discussed in HIJING and HRG models. The comparison of D , at midrapidity, of net-charge fluctuations at various √{sNN} obtained from the models with the data from the A Large Ion Collider Experiment (ALICE) experiment is discussed. The results from the present paper as a function of Δ η and √{sNN} will provide a baseline for comparison to experimental measurements.
-
Vega, Juan F.; Vicente-Alique, Ernesto; Núñez-Ramírez, Rafael; Wang, Yang; Martínez-Salazar, Javier
2016-01-01
The stabilization of human papillomavirus type 16 virus-like particles has been examined by means of different techniques including dynamic and static light scattering, transmission electron microscopy and electrophoretic mobility. All these techniques provide different and often complementary perspectives about the aggregation process and generation of stabilized virus-like particles after a period of time of 48 hours at a temperature of 298 K. Interestingly, static light scattering results point towards a clear colloidal instability in the initial systems, as suggested by a negative value of the second virial coefficient. This is likely related to small repulsive electrostatic interactions among the particles, and in agreement with relatively small absolute values of the electrophoretic mobility and, hence, of the net surface charges. At this initial stage the small repulsive interactions are not able to compensate binding interactions, which tend to aggregate the particles. As time proceeds, an increase of the size of the particles is accompanied by strong increases, in absolute values, of the electrophoretic mobility and net surface charge, suggesting enhanced repulsive electrostatic interactions and, consequently, a stabilized colloidal system. These results show that electrophoretic mobility is a useful methodology that can be applied to screen the stabilization factors for virus-like particles during vaccine development. PMID:26885635
-
Charged anisotropic matter with linear or nonlinear equation of state
NASA Astrophysics Data System (ADS)
Varela, Victor; Rahaman, Farook; Ray, Saibal; Chakraborty, Koushik; Kalam, Mehedi
2010-08-01
Ivanov pointed out substantial analytical difficulties associated with self-gravitating, static, isotropic fluid spheres when pressure explicitly depends on matter density. Simplifications achieved with the introduction of electric charge were noticed as well. We deal with self-gravitating, charged, anisotropic fluids and get even more flexibility in solving the Einstein-Maxwell equations. In order to discuss analytical solutions we extend Krori and Barua’s method to include pressure anisotropy and linear or nonlinear equations of state. The field equations are reduced to a system of three algebraic equations for the anisotropic pressures as well as matter and electrostatic energy densities. Attention is paid to compact sources characterized by positive matter density and positive radial pressure. Arising solutions satisfy the energy conditions of general relativity. Spheres with vanishing net charge contain fluid elements with unbounded proper charge density located at the fluid-vacuum interface. Notably the electric force acting on these fluid elements is finite, although the acting electric field is zero. Net charges can be huge (1019C) and maximum electric field intensities are very large (1023-1024statvolt/cm) even in the case of zero net charge. Inward-directed fluid forces caused by pressure anisotropy may allow equilibrium configurations with larger net charges and electric field intensities than those found in studies of charged isotropic fluids. Links of these results with charged strange quark stars as well as models of dark matter including massive charged particles are highlighted. The van der Waals equation of state leading to matter densities constrained by cubic polynomial equations is briefly considered. The fundamental question of stability is left open.
-
Surface dynamics of amorphous polymers used for high-voltage insulators.
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
-
Mamun, A A; Shukla, P K
2009-09-01
Effects of the nonthermal distribution of electrons as well as the polarity of the net dust-charge number density on nonplanar (viz. cylindrical and spherical) dust-ion-acoustic solitary waves (DIASWs) are investigated by employing the reductive perturbation method. It is found that the basic features of the DIASWs are significantly modified by the effects of nonthermal electron distribution, polarity of net dust-charge number density, and nonplanar geometry. The implications of our results in some space and laboratory dusty plasma environments are briefly discussed.
-
Kumar, Amit; Wonganan, Piyanuch; Sandoval, Michael A.; Li, Xinran; Zhu, Saijie; Cui, Zhengrong
2012-01-01
Previously, it was shown that microneedle-mediated transcutaneous immunization with plasmid DNA can potentially induce a stronger immune response than intramuscular injection of the same plasmid DNA. In the present study, we showed that the immune responses induced by transcutaneous immunization by applying plasmid DNA onto a skin area pretreated with solid microneedles were significantly enhanced by coating the plasmid DNA on the surface of cationic nanoparticles. In addition, the net surface charge of the DNA-coated nanoparticles significantly affected their in vitro skin permeation and their ability to induce immune responses in vivo. Transcutaneous immunization with plasmid DNA-coated net positively charged anoparticles elicited a stronger immune response than with plasmid DNA-coated net negatively charged nanoparticles or by intramuscular immunization with plasmid DNA alone. Transcutaneous immunization with plasmid DNA-coated net positively charged nanoparticles induced comparable immune responses as intramuscular injection of them, but transcutaneous immunization was able to induce specific mucosal immunity and a more balanced T helper type 1 and type 2 response. The ability of the net positively charged DNA-coated nanoparticles to induce a strong immune response through microneedle-mediated transcutaneous immunization may be attributed to their ability to increase the expression of the antigen gene encoded by the plasmid and to more effectively stimulate the maturation of antigen-presenting cells. PMID:22921518
-
Shang, Barry Z; Wang, Zuowei; Larson, Ronald G
2009-11-19
We performed atomistic molecular dynamics simulations of anionic and cationic micelles in the presence of poly(ethylene oxide) (PEO) to understand why nonionic water-soluble polymers such as PEO interact strongly with anionic micelles but only weakly with cationic micelles. Our micelles include sodium n-dodecyl sulfate (SDS), n-dodecyl trimethylammonium chloride (DTAC), n-dodecyl ammonium chloride (DAC), and micelles in which we artificially reverse the sign of partial charges in SDS and DTAC. We observe that the polymer interacts hydrophobically with anionic SDS but only weakly with cationic DTAC and DAC, in agreement with experiment. However, the polymer also interacts with the artificial anionic DTAC but fails to interact hydrophobically with the artificial cationic SDS, illustrating that large headgroup size does not explain the weak polymer interaction with cationic micelles. In addition, we observe through simulation that this preference for interaction with anionic micelles still exists in a dipolar "dumbbell" solvent, indicating that water structure and hydrogen bonding alone cannot explain this preferential interaction. Our simulations suggest that direct electrostatic interactions between the micelle and polymer explain the preference for interaction with anionic micelles, even though the polymer overall carries no net charge. This is possible given the asymmetric distribution of negative charges on smaller atoms and positive charges on larger units in the polymer chain.
-
Chiti, Fabrizio; Calamai, Martino; Taddei, Niccolo; Stefani, Massimo; Ramponi, Giampietro; Dobson, Christopher M
2002-12-10
Protein aggregation and the formation of highly insoluble amyloid structures is associated with a range of debilitating human conditions, which include Alzheimer's disease, Parkinson's disease, and the Creutzfeldt-Jakob disease. Muscle acylphosphatase (AcP) has already provided significant insights into mutational changes that modulate amyloid formation. In the present paper, we have used this system to investigate the effects of mutations that modify the charge state of a protein without affecting significantly the hydrophobicity or secondary structural propensities of the polypeptide chain. A highly significant inverse correlation was found to exist between the rates of aggregation of the protein variants under denaturing conditions and their overall net charge. This result indicates that aggregation is generally favored by mutations that bring the net charge of the protein closer to neutrality. In light of this finding, we have analyzed natural mutations associated with familial forms of amyloid diseases that involve alteration of the net charge of the proteins or protein fragments associated with the diseases. Sixteen mutations have been identified for which the mechanism of action that causes the pathological condition is not yet known or fully understood. Remarkably, 14 of these 16 mutations cause the net charge of the corresponding peptide or protein that converts into amyloid deposits to be reduced. This result suggests that charge has been a key parameter in molecular evolution to ensure the avoidance of protein aggregation and identifies reduction of the net charge as an important determinant in at least some forms of protein deposition diseases.
-
Damjanović, Ana; Brooks, Bernard R; García-Moreno, Bertrand
2011-04-28
Molecular dynamics simulations were used to examine the effects of ionization of internal groups on the structures of eighteen variants of staphylococcal nuclease (SNase) with internal Lys, Asp, or Glu. In most cases the RMSD values of internal ionizable side chains were larger when the ionizable moieties were charged than when they were neutral. Calculations of solvent-accessible surface area showed that the internal ionizable side chains were buried in the protein interior when they were neutral and moved toward crevices and toward the protein-water interface when they were charged. The only exceptions are Lys-36, Lys-62, and Lys-103, which remained buried even after charging. With the exception of Lys-38, the number of internal water molecules surrounding the ionizable group increased upon charging: the average number of water oxygen atoms within the first hydration shell increased by 1.7 for Lys residues, by 5.2 for Asp residues, and by 3.2 for Glu residues. The polarity of the microenvironment of the ionizable group also increased when the groups were charged: the average number of polar atoms of any kind within the first hydration shell increased by 2.7 for Lys residues, by 4.8 for Asp residues, and by 4.0 for Glu residues. An unexpected correlation was observed between the absolute value of the shifts in pK(a) values measured experimentally, and several parameters of structural relaxation: the net difference in the polarity of the microenvironment of the charged and neutral forms of the ionizable groups, the net difference in hydration of the charged and neutral forms of the ionizable groups, and the difference in RMSD values of the charged and neutral forms of the ionizable groups. The effects of ionization of internal groups on the conformation of the backbone were noticeable but mostly small and localized to the area immediately next to the internal ionizable moiety. Some variants did exhibit local unfolding.
-
A Wide Dynamic Range Tapped Linear Array Image Sensor
NASA Astrophysics Data System (ADS)
Washkurak, William D.; Chamberlain, Savvas G.; Prince, N. Daryl
1988-08-01
Detectors for acousto-optic signal processing applications require fast transient response as well as wide dynamic range. There are two major choices of detectors: conductive or integration mode. Conductive mode detectors have an initial transient period before they reach then' i equilibrium state. The duration of 1 his period is dependent on light level as well as detector capacitance. At low light levels a conductive mode detector is very slow; response time is typically on the order of milliseconds. Generally. to obtain fast transient response an integrating mode detector is preferred. With integrating mode detectors. the dynamic range is determined by the charge storage capability of the tran-sport shift registers and the noise level of the image sensor. The conventional net hod used to improve dynamic range is to increase the shift register charge storage capability. To achieve a dynamic range of fifty thousand assuming two hundred noise equivalent electrons, a charge storage capability of ten million electrons would be required. In order to accommodate this amount of charge. unrealistic shift registers widths would be required. Therefore, with an integrating mode detector it is difficult to achieve a dynamic range of over four orders of magnitude of input light intensity. Another alternative is to solve the problem at the photodetector aml not the shift, register. DALSA's wide dynamic range detector utilizes an optimized, ion implant doped, profiled MOSFET photodetector specifically designed for wide dynamic range. When this new detector operates at high speed and at low light levels the photons are collected and stored in an integrating fashion. However. at bright light levels where transient periods are short, the detector switches into a conductive mode. The light intensity is logarithmically compressed into small charge packets, easily carried by the CCD shift register. As a result of the logarithmic conversion, dynamic ranges of over six orders of magnitide are obtained. To achieve the short integration times necessary in acousto-optic applications. t he wide dynamic range detector has been implemented into a tapped array architecture with eight outputs and 256 photoelements. Operation of each 01)1,1)111 at 16 MHz yields detector integration times of 2 micro-seconds. Buried channel two phase CCD shift register technology is utilized to minimize image sensor noise improve video output rates and increase ease of operation.
-
Plane wave density functional molecular dynamics study of exothermic reactions of Al/CuO thermites
NASA Astrophysics Data System (ADS)
Oloriegbe, Suleiman; Sewell, Thomas; Chen, Zhen; Jiang, Shan; Gan, Yong
2014-03-01
Exothermic reactions between nanosize aluminum (Al) and copper oxide (CuO) structures are of current interest because of their high reaction enthalpy and energy density which exceed those of traditional monomolecular energetic compounds such as TNT, RDX, and HMX. In this work, molecular dynamics simulations with forces obtained from plane wave density functional theory are used to investigate the atomic-scale and electronic processes that occur during the fast thermite reactions between Al and CuO nanostructures under adiabatic conditions. Aluminum surfaces in contact with O-exposed and Cu-exposed CuO surfaces are studied. Starting from initial temperature T = 800 K, we have observed: faster chemical reaction at the oxygen-rich interface during the initial 0.5 ps, linear temperature rise, and fast oxygen diffusion into the Al region with the rate 1.87 X 10-3 cm2/s. The density-derived electrostatic and chemical method is used to evaluate the net atomic charges and charge transfer during the important redox processes. High charge density around the oxygen-exposed interface may be responsible for the faster initial reactions at that interface. The overall reaction rate, determined using the time evolution of Cu-O charge orbital overlap population, is approximately first order.
-
DOE Office of Scientific and Technical Information (OSTI.GOV)
Alba, Paolo; Alberico, Wanda; Bellwied, Rene
We calculate ratios of higher-order susceptibilities quantifying fluctuations in the number of net-protons and in the net-electric charge using the Hadron Resonance Gas (HRG) model. We take into account the effect of resonance decays, the kinematic acceptance cuts in rapidity, pseudo-rapidity and transverse momentum used in the experimental analysis, as well as a randomization of the isospin of nucleons in the hadronic phase. By comparing these results to the latest experimental data from the STAR Collaboration, we determine the freeze-out conditions from net-electric charge and net-proton distributions and discuss their consistency.
-
Like-charged protein-polyelectrolyte complexation driven by charge patches
NASA Astrophysics Data System (ADS)
Yigit, Cemil; Heyda, Jan; Ballauff, Matthias; Dzubiella, Joachim
2015-08-01
We study the pair complexation of a single, highly charged polyelectrolyte (PE) chain (of 25 or 50 monomers) with like-charged patchy protein models (CPPMs) by means of implicit-solvent, explicit-salt Langevin dynamics computer simulations. Our previously introduced set of CPPMs embraces well-defined zero-, one-, and two-patched spherical globules each of the same net charge and (nanometer) size with mono- and multipole moments comparable to those of globular proteins with similar size. We observe large binding affinities between the CPPM and the like-charged PE in the tens of the thermal energy, kBT, that are favored by decreasing salt concentration and increasing charge of the patch(es). Our systematic analysis shows a clear correlation between the distance-resolved potentials of mean force, the number of ions released from the PE, and CPPM orientation effects. In particular, we find a novel two-site binding behavior for PEs in the case of two-patched CPPMs, where intermediate metastable complex structures are formed. In order to describe the salt-dependence of the binding affinity for mainly dipolar (one-patched) CPPMs, we introduce a combined counterion-release/Debye-Hückel model that quantitatively captures the essential physics of electrostatic complexation in our systems.
-
VARIABLE CHARGE SOILS: MINERALOGY AND CHEMISTRY
DOE Office of Scientific and Technical Information (OSTI.GOV)
Van Ranst, Eric; Qafoku, Nikolla; Noble, Andrew
2016-09-19
Soils rich in particles with amphoteric surface properties in the Oxisols, Ultisols, Alfisols, Spodosols and Andisols orders (1) are considered to be variable charge soils (2) (Table 1). The term “variable charge” is used to describe organic and inorganic soil constituents with reactive surface groups whose charge varies with pH and ionic concentration and composition of the soil solution. Such groups are the surface carboxyl, phenolic and amino functional groups of organic materials in soils, and surface hydroxyl groups of Fe and Al oxides, allophane and imogolite. The hydroxyl surface groups are also present on edges of some phyllosilicate mineralsmore » such as kaolinite, mica, and hydroxyl-interlayered vermiculite. The variable charge is developed on the surface groups as a result of adsorption or desorption of ions that are constituents of the solid phase, i.e., H+, and the adsorption or desorption of solid-unlike ions that are not constituents of the solid phase. Highly weathered soils and subsoils (e.g., Oxisols and some Ultisols, Alfisols and Andisols) may undergo isoelectric weathering and reach a “zero net charge” stage during their development. They usually have a slightly acidic to acidic soil solution pH, which is close to either the point of zero net charge (PZNC) (3) or the point of zero salt effect (PZSE) (3). They are characterized by high abundances of minerals with a point of zero net proton charge (PZNPC) (3) at neutral and slightly basic pHs; the most important being Fe and Al oxides and allophane. Under acidic conditions, the surfaces of these minerals are net positively charged. In contrast, the surfaces of permanent charge phyllosilicates are negatively charged regardless of ambient conditions. Variable charge soils therefore, are heterogeneous charge systems.« less
-
Steel, Jason C; Cavanagh, Heather M A; Burton, Mark A; Dingwall, Daniel; Kalle, Wouter H J
2004-03-24
This study looks at the development of a novel combination vector consisting of adenovirus conjugated to liposomes (AL complexes) bound to cation-exchanging microspheres (MAL complexes). With adenovirus having a net negative charge and the liposomes a net positive charge it was possible to modify the net charge of the AL complexes by varying the concentrations of adenovirus to liposomes. The modification of the net charge resulted in altered binding and release characteristics. Of the complexes tested, the 5:1 and 2:1 ratio AL complexes were able to be efficiently bound by the microspheres and exhibited sustained release over 24 h. The 1:1 and 1:2 AL complexes, however, bound poorly to the microspheres and were rapidly released. In addition the MAL complexes also were able to reduce the toxicity of the AL complexes, which was seen with the 10:1 ratio. The AL complexes showed considerably more toxicity alone than in combination with microspheres, highlighting a potential benefit of this vector.
-
Wheels within Wheels: Hamiltonian Dynamics as a Hierarchy of Action Variables
DOE Office of Scientific and Technical Information (OSTI.GOV)
Perkins, Rory J.; Bellan, Paul M.
2010-09-17
In systems where one coordinate undergoes periodic oscillation, the net displacement in any other coordinate over a single period is shown to be given by differentiation of the action integral associated with the oscillating coordinate. This result is then used to demonstrate that the action integral acts as a Hamiltonian for slow coordinates providing time is scaled to the 'tick time' of the oscillating coordinate. Numerous examples, including charged particle drifts and relativistic motion, are supplied to illustrate the varied application of these results.
-
Löfgren, Stefan; Gustafsson, Jon Petter; Bringmark, Lage
2010-12-01
Numerous studies report increased concentrations of dissolved organic carbon (DOC) during the last two decades in boreal lakes and streams in Europe and North America. Recently, a hypothesis was presented on how various spatial and temporal factors affect the DOC dynamics. It was concluded that declining sulphur deposition and thereby increased DOC solubility, is the most important driver for the long-term DOC concentration trends in surface waters. If this recovery hypothesis is correct, the DOC levels should increase both in the soil solution as well as in the surrounding surface waters as soil pH rises and the ionic strength declines due to the reduced input of SO(4)(2-) ions. In this project a geochemical model was set up to calculate the net humic charge and DOC solubility trends in soils during the period 1996-2007 at two integrated monitoring sites in southern Sweden, showing clear signs of acidification recovery. The Stockholm Humic Model was used to investigate whether the observed DOC solubility is related to the humic charge and to examine how pH and ionic strength influence it. Soil water data from recharge and discharge areas, covering both podzols and riparian soils, were used. The model exercise showed that the increased net charge following the pH increase was in many cases counteracted by a decreased ionic strength, which acted to decrease the net charge and hence the DOC solubility. Thus, the recovery from acidification does not necessarily have to generate increasing DOC trends in soil solution. Depending on changes in pH, ionic strength and soil Al pools, the trends might be positive, negative or indifferent. Due to the high hydraulic connectivity with the streams, the explanations to the DOC trends in surface waters should be searched for in discharge areas and peat lands. Copyright © 2010 Elsevier B.V. All rights reserved.
-
Rocklin, Gabriel J.; Mobley, David L.; Dill, Ken A.; Hünenberger, Philippe H.
2013-01-01
The calculation of a protein-ligand binding free energy based on molecular dynamics (MD) simulations generally relies on a thermodynamic cycle in which the ligand is alchemically inserted into the system, both in the solvated protein and free in solution. The corresponding ligand-insertion free energies are typically calculated in nanoscale computational boxes simulated under periodic boundary conditions and considering electrostatic interactions defined by a periodic lattice-sum. This is distinct from the ideal bulk situation of a system of macroscopic size simulated under non-periodic boundary conditions with Coulombic electrostatic interactions. This discrepancy results in finite-size effects, which affect primarily the charging component of the insertion free energy, are dependent on the box size, and can be large when the ligand bears a net charge, especially if the protein is charged as well. This article investigates finite-size effects on calculated charging free energies using as a test case the binding of the ligand 2-amino-5-methylthiazole (net charge +1 e) to a mutant form of yeast cytochrome c peroxidase in water. Considering different charge isoforms of the protein (net charges −5, 0, +3, or +9 e), either in the absence or the presence of neutralizing counter-ions, and sizes of the cubic computational box (edges ranging from 7.42 to 11.02 nm), the potentially large magnitude of finite-size effects on the raw charging free energies (up to 17.1 kJ mol−1) is demonstrated. Two correction schemes are then proposed to eliminate these effects, a numerical and an analytical one. Both schemes are based on a continuum-electrostatics analysis and require performing Poisson-Boltzmann (PB) calculations on the protein-ligand system. While the numerical scheme requires PB calculations under both non-periodic and periodic boundary conditions, the latter at the box size considered in the MD simulations, the analytical scheme only requires three non-periodic PB calculations for a given system, its dependence on the box size being analytical. The latter scheme also provides insight into the physical origin of the finite-size effects. These two schemes also encompass a correction for discrete solvent effects that persists even in the limit of infinite box sizes. Application of either scheme essentially eliminates the size dependence of the corrected charging free energies (maximal deviation of 1.5 kJ mol−1). Because it is simple to apply, the analytical correction scheme offers a general solution to the problem of finite-size effects in free-energy calculations involving charged solutes, as encountered in calculations concerning, e.g., protein-ligand binding, biomolecular association, residue mutation, pKa and redox potential estimation, substrate transformation, solvation, and solvent-solvent partitioning. PMID:24320250
-
Rocklin, Gabriel J; Mobley, David L; Dill, Ken A; Hünenberger, Philippe H
2013-11-14
The calculation of a protein-ligand binding free energy based on molecular dynamics (MD) simulations generally relies on a thermodynamic cycle in which the ligand is alchemically inserted into the system, both in the solvated protein and free in solution. The corresponding ligand-insertion free energies are typically calculated in nanoscale computational boxes simulated under periodic boundary conditions and considering electrostatic interactions defined by a periodic lattice-sum. This is distinct from the ideal bulk situation of a system of macroscopic size simulated under non-periodic boundary conditions with Coulombic electrostatic interactions. This discrepancy results in finite-size effects, which affect primarily the charging component of the insertion free energy, are dependent on the box size, and can be large when the ligand bears a net charge, especially if the protein is charged as well. This article investigates finite-size effects on calculated charging free energies using as a test case the binding of the ligand 2-amino-5-methylthiazole (net charge +1 e) to a mutant form of yeast cytochrome c peroxidase in water. Considering different charge isoforms of the protein (net charges -5, 0, +3, or +9 e), either in the absence or the presence of neutralizing counter-ions, and sizes of the cubic computational box (edges ranging from 7.42 to 11.02 nm), the potentially large magnitude of finite-size effects on the raw charging free energies (up to 17.1 kJ mol(-1)) is demonstrated. Two correction schemes are then proposed to eliminate these effects, a numerical and an analytical one. Both schemes are based on a continuum-electrostatics analysis and require performing Poisson-Boltzmann (PB) calculations on the protein-ligand system. While the numerical scheme requires PB calculations under both non-periodic and periodic boundary conditions, the latter at the box size considered in the MD simulations, the analytical scheme only requires three non-periodic PB calculations for a given system, its dependence on the box size being analytical. The latter scheme also provides insight into the physical origin of the finite-size effects. These two schemes also encompass a correction for discrete solvent effects that persists even in the limit of infinite box sizes. Application of either scheme essentially eliminates the size dependence of the corrected charging free energies (maximal deviation of 1.5 kJ mol(-1)). Because it is simple to apply, the analytical correction scheme offers a general solution to the problem of finite-size effects in free-energy calculations involving charged solutes, as encountered in calculations concerning, e.g., protein-ligand binding, biomolecular association, residue mutation, pKa and redox potential estimation, substrate transformation, solvation, and solvent-solvent partitioning.
-
NASA Astrophysics Data System (ADS)
Rocklin, Gabriel J.; Mobley, David L.; Dill, Ken A.; Hünenberger, Philippe H.
2013-11-01
The calculation of a protein-ligand binding free energy based on molecular dynamics (MD) simulations generally relies on a thermodynamic cycle in which the ligand is alchemically inserted into the system, both in the solvated protein and free in solution. The corresponding ligand-insertion free energies are typically calculated in nanoscale computational boxes simulated under periodic boundary conditions and considering electrostatic interactions defined by a periodic lattice-sum. This is distinct from the ideal bulk situation of a system of macroscopic size simulated under non-periodic boundary conditions with Coulombic electrostatic interactions. This discrepancy results in finite-size effects, which affect primarily the charging component of the insertion free energy, are dependent on the box size, and can be large when the ligand bears a net charge, especially if the protein is charged as well. This article investigates finite-size effects on calculated charging free energies using as a test case the binding of the ligand 2-amino-5-methylthiazole (net charge +1 e) to a mutant form of yeast cytochrome c peroxidase in water. Considering different charge isoforms of the protein (net charges -5, 0, +3, or +9 e), either in the absence or the presence of neutralizing counter-ions, and sizes of the cubic computational box (edges ranging from 7.42 to 11.02 nm), the potentially large magnitude of finite-size effects on the raw charging free energies (up to 17.1 kJ mol-1) is demonstrated. Two correction schemes are then proposed to eliminate these effects, a numerical and an analytical one. Both schemes are based on a continuum-electrostatics analysis and require performing Poisson-Boltzmann (PB) calculations on the protein-ligand system. While the numerical scheme requires PB calculations under both non-periodic and periodic boundary conditions, the latter at the box size considered in the MD simulations, the analytical scheme only requires three non-periodic PB calculations for a given system, its dependence on the box size being analytical. The latter scheme also provides insight into the physical origin of the finite-size effects. These two schemes also encompass a correction for discrete solvent effects that persists even in the limit of infinite box sizes. Application of either scheme essentially eliminates the size dependence of the corrected charging free energies (maximal deviation of 1.5 kJ mol-1). Because it is simple to apply, the analytical correction scheme offers a general solution to the problem of finite-size effects in free-energy calculations involving charged solutes, as encountered in calculations concerning, e.g., protein-ligand binding, biomolecular association, residue mutation, pKa and redox potential estimation, substrate transformation, solvation, and solvent-solvent partitioning.
-
The relationship of hospital ownership and service composition to hospital charges
Eskoz, Robin; Peddecord, K. Michael
1985-01-01
The relationship of hospital ownership and service composition to hospital charges was examined for 456 general acute hospitals in California. Ancillary services had higher profit margins, both gross and net profits, than daily hospital services. Ancillary services accounted for 55.3 percent of total patient revenue. Charges per day were 23 percent higher for ancillary services than for daily hospital services. Net profits for daily and ancillary services were lowest at county hospitals. Proprietary hospitals had the highest net profits for total ancillary services and the highest mean charges. Not-for-profit hospitals had the highest profit margins for daily hospital services. Neither direct nor total costs for ancillary services were significantly different among ownership groups, although direct costs for daily hospital services were significantly higher at proprietary hospitals. PMID:10311161
-
Whole body acid-base modeling revisited.
Ring, Troels; Nielsen, Søren
2017-04-01
The textbook account of whole body acid-base balance in terms of endogenous acid production, renal net acid excretion, and gastrointestinal alkali absorption, which is the only comprehensive model around, has never been applied in clinical practice or been formally validated. To improve understanding of acid-base modeling, we managed to write up this conventional model as an expression solely on urine chemistry. Renal net acid excretion and endogenous acid production were already formulated in terms of urine chemistry, and we could from the literature also see gastrointestinal alkali absorption in terms of urine excretions. With a few assumptions it was possible to see that this expression of net acid balance was arithmetically identical to minus urine charge, whereby under the development of acidosis, urine was predicted to acquire a net negative charge. The literature already mentions unexplained negative urine charges so we scrutinized a series of seminal papers and confirmed empirically the theoretical prediction that observed urine charge did acquire negative charge as acidosis developed. Hence, we can conclude that the conventional model is problematic since it predicts what is physiologically impossible. Therefore, we need a new model for whole body acid-base balance, which does not have impossible implications. Furthermore, new experimental studies are needed to account for charge imbalance in urine under development of acidosis. Copyright © 2017 the American Physiological Society.
-
Der, Bryan S.; Kluwe, Christien; Miklos, Aleksandr E.; Jacak, Ron; Lyskov, Sergey; Gray, Jeffrey J.; Georgiou, George; Ellington, Andrew D.; Kuhlman, Brian
2013-01-01
Reengineering protein surfaces to exhibit high net charge, referred to as “supercharging”, can improve reversibility of unfolding by preventing aggregation of partially unfolded states. Incorporation of charged side chains should be optimized while considering structural and energetic consequences, as numerous mutations and accumulation of like-charges can also destabilize the native state. A previously demonstrated approach deterministically mutates flexible polar residues (amino acids DERKNQ) with the fewest average neighboring atoms per side chain atom (AvNAPSA). Our approach uses Rosetta-based energy calculations to choose the surface mutations. Both protocols are available for use through the ROSIE web server. The automated Rosetta and AvNAPSA approaches for supercharging choose dissimilar mutations, raising an interesting division in surface charging strategy. Rosetta-supercharged variants of GFP (RscG) ranging from −11 to −61 and +7 to +58 were experimentally tested, and for comparison, we re-tested the previously developed AvNAPSA-supercharged variants of GFP (AscG) with +36 and −30 net charge. Mid-charge variants demonstrated ∼3-fold improvement in refolding with retention of stability. However, as we pushed to higher net charges, expression and soluble yield decreased, indicating that net charge or mutational load may be limiting factors. Interestingly, the two different approaches resulted in GFP variants with similar refolding properties. Our results show that there are multiple sets of residues that can be mutated to successfully supercharge a protein, and combining alternative supercharge protocols with experimental testing can be an effective approach for charge-based improvement to refolding. PMID:23741319
-
Kumar, Amit; Wonganan, Piyanuch; Sandoval, Michael A; Li, Xinran; Zhu, Saijie; Cui, Zhengrong
2012-10-28
Previously, it was shown that microneedle-mediated transcutaneous immunization with plasmid DNA can potentially induce a stronger immune response than intramuscular injection of the same plasmid DNA. In the present study, we showed that the immune responses induced by transcutaneous immunization by applying plasmid DNA onto a skin area pretreated with solid microneedles were significantly enhanced by coating the plasmid DNA on the surface of cationic nanoparticles. In addition, the net surface charge of the DNA-coated nanoparticles significantly affected their in vitro skin permeation and their ability to induce immune responses in vivo. Transcutaneous immunization with plasmid DNA-coated net positively charged nanoparticles elicited a stronger immune response than with plasmid DNA-coated net negatively charged nanoparticles or by intramuscular immunization with plasmid DNA alone. Transcutaneous immunization with plasmid DNA-coated net positively charged nanoparticles induced comparable immune responses as intramuscular injection of them, but transcutaneous immunization was able to induce specific mucosal immunity and a more balanced T helper type 1 and type 2 response. The ability of the net positively charged DNA-coated nanoparticles to induce a strong immune response through microneedle-mediated transcutaneous immunization may be attributed to their ability to increase the expression of the antigen gene encoded by the plasmid and to more effectively stimulate the maturation of antigen-presenting cells. Copyright © 2012 Elsevier B.V. All rights reserved.
-
Khelashvili, George; Weinstein, Harel; Harries, Daniel
2008-01-01
As charged macromolecules adsorb and diffuse on cell membranes in a large variety of cell signaling processes, they can attract or repel oppositely charged lipids. This results in lateral membrane rearrangement and affects the dynamics of protein function. To address such processes quantitatively we introduce a dynamic mean-field scheme that allows self-consistent calculations of the equilibrium state of membrane-protein complexes after such lateral reorganization of the membrane components, and serves to probe kinetic details of the process. Applicable to membranes with heterogeneous compositions containing several types of lipids, this comprehensive method accounts for mobile salt ions and charged macromolecules in three dimensions, as well as for lateral demixing of charged and net-neutral lipids in the membrane plane. In our model, the mobility of membrane components is governed by the diffusion-like Cahn-Hilliard equation, while the local electrochemical potential is based on nonlinear Poisson-Boltzmann theory. We illustrate the method by applying it to the adsorption of the anionic polypeptide poly-Lysine on negatively charged lipid membranes composed of binary mixtures of neutral and monovalent lipids, or onto ternary mixtures of neutral, monovalent, and multivalent lipids. Consistent with previous calculations and experiments, our results show that at steady-state multivalent lipids (such as PIP2), but not monovalent lipid (such as phosphatidylserine), will segregate near the adsorbing macromolecules. To address the corresponding diffusion of the adsorbing protein in the membrane plane, we couple lipid mobility with the propagation of the adsorbing protein through a dynamic Monte Carlo scheme. We find that due to their higher mobility dictated by the electrochemical potential, multivalent lipids such as PIP2 more quickly segregate near oppositely charged proteins than do monovalent lipids, even though their diffusion constants may be similar. The segregation, in turn, slows protein diffusion, as lipids introduce an effective drag on the motion of the adsorbate. In contrast, monovalent lipids such as phosphatidylserine only weakly segregate, and the diffusions of protein and lipid remain largely uncorrelated. PMID:18065451
-
Mechanism of pH-dependent activation of the sodium-proton antiporter NhaA
NASA Astrophysics Data System (ADS)
Huang, Yandong; Chen, Wei; Dotson, David L.; Beckstein, Oliver; Shen, Jana
2016-10-01
Escherichia coli NhaA is a prototype sodium-proton antiporter, which has been extensively characterized by X-ray crystallography, biochemical and biophysical experiments. However, the identities of proton carriers and details of pH-regulated mechanism remain controversial. Here we report constant pH molecular dynamics data, which reveal that NhaA activation involves a net charge switch of a pH sensor at the entrance of the cytoplasmic funnel and opening of a hydrophobic gate at the end of the funnel. The latter is triggered by charging of Asp164, the first proton carrier. The second proton carrier Lys300 forms a salt bridge with Asp163 in the inactive state, and releases a proton when a sodium ion binds Asp163. These data reconcile current models and illustrate the power of state-of-the-art molecular dynamics simulations in providing atomic details of proton-coupled transport across membrane which is challenging to elucidate by experimental techniques.
-
NASA Astrophysics Data System (ADS)
Sohnen, Julia Meagher
This thesis explores the implications of the increased adoption of plug-in electric vehicles in California through its effect on the operation of the state's electric grid. The well-to-wheels emissions associated with driving an electric vehicle depend on the resource mix of the electricity grid used to charge the battery. We present a new least-cost dispatch model, EDGE-NET, for the California electricity grid consisting of interconnected sub-regions that encompass the six largest state utilities that can be used to evaluate the impact of growing electric vehicle demand on existing power grid infrastructure system and energy resources. This model considers spatiality and temporal dynamics of energy demand and supply when determining the regional impacts of additional charging profiles on the current electricity network. Model simulation runs for one year show generation and transmission congestion to be reasonable similar to historical data. Model simulation results show that average emissions and system costs associated with electricity generation vary significantly by time of day, season, and location. Marginal cost and emissions also exhibit seasonal and diurnal differences, but show less spatial variation. Sensitivity of demand analysis shows that the relative changes to average emissions and system costs respond asymmetrically to increases and decreases in electricity demand. These results depend on grid mix at the time and the marginal power plant type. In minimizing total system cost, the model will choose to dispatch the lowest-cost resource to meet additional vehicle demand, regardless of location, as long as transmission capacity is available. Location of electric vehicle charging has a small effect on the marginal greenhouse gas emissions associated with additional generation, due to electricity losses in the transmission grid. We use a geographically explicit, charging assessment model for California to develop and compare the effects of two charging profiles. Comparison of these two basic scenarios points to savings in greenhouse gas emissions savings and operational costs from delayed charging of electric vehicles. Vehicle charging simulations confirm that plug-in electric vehicles alone are unlikely to require additional generation or transmission infrastructure. EDGE-NET was successfully benchmarked against historical data for the present grid but additional work is required to expand the model for future scenario evaluation. We discuss how the model might be adapted for high penetrations of variable renewable energy resources, and the use of grid storage. Renewable resources such as wind and solar vary in California vary significantly by time-of-day, season, and location. However, combination of multiple resources from different geographic regions through transmission grid interconnection is expected to help mitigate the impacts of variability. EDGE-NET can evaluate interaction of supply and demand through the existing transmission infrastructure and can identify any critical network bottlenecks or areas for expansion. For this reason, EDGE-NET will be an important tool to evaluate energy policy scenarios.
-
Spatial Extent of Charge Repulsion Regulates Assembly Pathways for Lysozyme Amyloid Fibrils
Hill, Shannon E.; Miti, Tatiana; Richmond, Tyson; Muschol, Martin
2011-01-01
Formation of large protein fibrils with a characteristic cross β-sheet architecture is the key indicator for a wide variety of systemic and neurodegenerative amyloid diseases. Recent experiments have strongly implicated oligomeric intermediates, transiently formed during fibril assembly, as critical contributors to cellular toxicity in amyloid diseases. At the same time, amyloid fibril assembly can proceed along different assembly pathways that might or might not involve such oligomeric intermediates. Elucidating the mechanisms that determine whether fibril formation proceeds along non-oligomeric or oligomeric pathways, therefore, is important not just for understanding amyloid fibril assembly at the molecular level but also for developing new targets for intervening with fibril formation. We have investigated fibril formation by hen egg white lysozyme, an enzyme for which human variants underlie non-neuropathic amyloidosis. Using a combination of static and dynamic light scattering, atomic force microscopy and circular dichroism, we find that amyloidogenic lysozyme monomers switch between three different assembly pathways: from monomeric to oligomeric fibril assembly and, eventually, disordered precipitation as the ionic strength of the solution increases. Fibril assembly only occurred under conditions of net repulsion among the amyloidogenic monomers while net attraction caused precipitation. The transition from monomeric to oligomeric fibril assembly, in turn, occurred as salt-mediated charge screening reduced repulsion among individual charged residues on the same monomer. We suggest a model of amyloid fibril formation in which repulsive charge interactions are a prerequisite for ordered fibril assembly. Furthermore, the spatial extent of non-specific charge screening selects between monomeric and oligomeric assembly pathways by affecting which subset of denatured states can form suitable intermolecular bonds and by altering the energetic and entropic requirements for the initial intermediates emerging along the monomeric vs. oligomeric assembly path. PMID:21483680
-
Bey, Houda; Gtari, Wala; Aschi, Adel; Othman, Tahar
2016-11-01
The effect of chemical denaturants and pH on the change of the conformation of the protein Lysing Enzyme from Trichoderma Harzianum has been investigated by dynamic light scattering (DLS) and turbidimetry. Chemical denaturants are frequently used to describe the mechanisms of folding and transition states. We have analyzed the pH effect on the properties and particle size of the protein. The compaction factor CI has shown that the protein is weakly disordered. The molecular dynamics simulations confirm, at neutral pH, that the protein has a low net charge and high hydrophobicity. Copyright © 2016 Elsevier B.V. All rights reserved.
-
Boundary layer charge dynamics in ionic liquid-ionic polymer transducers
NASA Astrophysics Data System (ADS)
Davidson, Jacob D.; Goulbourne, N. C.
2011-01-01
Ionic polymer transducers (IPTs), also known as ionic polymer-metal composites, are soft sensors and actuators which operate through a coupling of microscale chemical, electrical, and mechanical interactions. The use of an ionic liquid as solvent for an IPT has been shown to dramatically increase transducer lifetime in free-air use, while also allowing for higher applied voltages without electrolysis. In this work, we apply Nernst-Planck/Poisson theory to model charge transport in an ionic liquid IPT by considering a certain fraction of the ionic liquid ions as mobile charge carriers, a phenomenon which is unique to ionic liquid IPTs compared to their water-based counterparts. Numerical simulations are performed using the finite element method to examine how the introduction of another pair of mobile ions affects boundary layer charge dynamics, concentration, and charge density distributions in the electric double layer, and the overall charge transferred and current response of the IPT. Due to interactions with the Nafion ionomer, not all of the ionic liquid ions will function as mobile charge carriers; only a certain fraction will exist as "free" ions. The presence of mobile ionic liquid ions in the transducer will increase the overall charge transferred when a voltage is applied, and cause the current in the transducer to decay more slowly. The additional mobile ions also cause the ionic concentration profiles to exhibit a nonlinear dynamic response, characterized by nonmonotonic ionic concentration profiles in space and time. Although the presence of mobile ionic liquid ions increases the overall amount of charge transferred, this additional charge transfer occurs in a somewhat symmetric manner. Therefore, the additional charge transferred due to the ionic liquid ions does not greatly increase the net bending moment of the transducer; in fact, it is possible that ionic liquid ion movement actually decreases the observed bending response. This suggests that an optimal electromechanical conversion efficiency for bending actuation is achieved by using an ionic liquid where only a relatively small fraction of the ionic liquid ions exist as free ions. Conversely, if it is desired to increase the overall amount of charge transferred, an ionic liquid with a large fraction of free ions should be used. These theoretical considerations are found to be in good qualitative agreement with recent experimental results.
-
Ito, Azusa; Hattori, Makoto; Yoshida, Tadashi; Takahashi, Koji
2006-01-01
The effects of lysine (Lys), monosodium glutamate (GluNa), glycine, alanine and epsilon-poly(L-lysine) (PL) with different degrees of polymerization on the gelatinization behavior of potato starch granules were investigated by DSC, viscosity and swelling measurements, microscopic observation, and measurement of the retained amino acid amount to clarify the contribution of the net charge to their regulatory effects on the gelatinization behavior. The amino acids and PL each contributed to an increase in the gelatinization temperature, and a decrease in the peak viscosity and swelling. These effects strongly depended on the absolute value of their net charge. The disappearance of a negative or positive net charge by adjusting the pH value weakened the contribution. The swelling index and size of the potato starch granules changed according to replacement of the swelling medium. The amino acids and PL were easily retained by the swollen potato starch granules according to replacement of the outer solution of the starch granules.
-
NASA Technical Reports Server (NTRS)
Muschol, Martin; Rosenberger, Franz
1995-01-01
We have performed multiangle static and dynamic light scattering studies of lysozyme solutions at pH=4.7. The Rayleigh ratio R(sub g) and the collective diffusion coefficient D(sub c) were determined as function of both protein concentration c(sub p) and salt concentration c(sub s) with two different salts. At low salt concentrations, the scattering ratio K(sub c)(sub p)/R(sub theta) and diffusivity increased with protein concentration above the values for a monomeric, ideal solution. With increasing salt concentration this trend was eventually reversed. The hydrodynamic interactions of lysozyme in solution, extracted from the combination of static and dynamic scattering data, decreased significantly with increasing salt concentration. These observations reflect changes in protein interactions, in response to increased salt screening, from net repulsion to net attraction. Both salts had the same qualitative effect, but the quantitative behavior did not scale with the ionic strength of the solution. This indicates the presence of salt specific effects. At low protein concentrations, the slopes of K(sub c)(sub p)/R(sub theta) and D(sub c) vs c(sub p) were obtained. The dependence of the slopes on ionic strength was modeled using a DLVO potential for colloidal interactions of two spheres, with the net protein charge Z(sub e) and Hamaker constant A(sub H) as fitting parameters. The model reproduces the observed variations with ionic strength quite well. Independent fits to the static and dynamic data, however, led to different values of the fitting parameters. These and other shortcomings suggest that colloidal interaction models alone are insufficient to explain protein interactions in solutions.
-
NASA Astrophysics Data System (ADS)
Matsuda, Y.; Nonomura, T.; Kakutani, K.; Kimbara, J.; Osamura, K.; Kusakari, S.; Toyoda, H.
2015-10-01
An electric field screen is a physical device used to exclude pest insects from greenhouses and warehouses to protect crop production and storage. The screen consists of iron insulated conductor wires (ICWs) arrayed in parallel and linked to each other, an electrostatic DC voltage generator used to supply a negative charge to the ICWs, and an earthed stainless net placed on one side of the ICW layer. The ICW was negatively charged to polarize the earthed net to create a positive charge on the ICW side surface, and an electric field formed between the opposite charges of the ICW and earthed net. The current study focused on the ability of the screen to repel insects reaching the screen net. This repulsion was a result of the insect's behaviour, i.e., the insects were deterred from entering the electric field of the screen. In fact, when the screen was negatively charged with the appropriate voltages, the insects placed their antennae inside the screen and then flew away without entering. Obviously, the insects recognized the electric field using their antennae and thereby avoided entering. Using a wide range of insects and spiders belonging to different taxonomic groups, we confirmed that the avoidance response to the electric field was common in these animals.
-
Apparent electric charge of protein molecules. Human thyroxine - binding proteins.
Hocman, G; Sadlon, J
1977-01-01
1. By comparison of electrophoretic mobilities of two different charged particles under the same conditions the net elementary electrostatic charge of one particle could be calculated when the charge of the other is known. 2. The electrophoretic mobility of human thyroxine - binding globulin does not depend upon the concentration of Tris - HCl buffer in the range 0.05 to 0.20 molar. The value of this mobility is 0.078 and 0.083 cm2 vol(-1) hour(-1) at pH 7.0 and 8.6, respectively. 3. The net elementary electrostatic charge of the human thyroxine - binding globulin appears to be approximately 22 negative elementary electrostatic units in mild alkaline solutions.
-
Vitrac, Heidi; Bogdanov, Mikhail; Heacock, Phil; Dowhan, William
2011-04-29
The N-terminal six-transmembrane domain (TM) bundle of lactose permease of Escherichia coli is uniformly inverted when assembled in membranes lacking phosphatidylethanolamine (PE). Inversion is dependent on the net charge of cytoplasmically exposed protein domains containing positive and negative residues, net charge of the membrane surface, and low hydrophobicity of TM VII acting as a molecular hinge between the two halves of lactose permease (Bogdanov, M., Xie, J., Heacock, P., and Dowhan, W. (2008) J. Cell Biol. 182, 925-935). Net neutral lipids suppress the membrane translocation potential of negatively charged amino acids, thus increasing the cytoplasmic retention potential of positively charged amino acids. Herein, TM organization of sucrose permease (CscB) and phenylalanine permease (PheP) as a function of membrane lipid composition was investigated to extend these principles to other proteins. For CscB, topological dependence on PE only becomes evident after a significant increase in the net negative charge of the cytoplasmic surface of the N-terminal TM bundle. High negative charge is required to overcome the thermodynamic block to inversion due to the high hydrophobicity of TM VII. Increasing the positive charge of the cytoplasmic surface of the N-terminal TM hairpin of PheP, which is misoriented in PE-lacking cells, favors native orientation in the absence of PE. PheP and CscB also display co-existing dual topologies dependent on changes in the charge balance between protein domains and the membrane lipids. Therefore, the topology of both permeases is dependent on PE. However, CscB topology is governed by thermodynamic balance between opposing lipid-dependent electrostatic and hydrophobic interactions.
-
47 CFR 69.610 - Other hypothetical net balances.
Code of Federal Regulations, 2011 CFR
2011-10-01
... 47 Telecommunication 3 2011-10-01 2011-10-01 false Other hypothetical net balances. 69.610 Section... (CONTINUED) ACCESS CHARGES Exchange Carrier Association § 69.610 Other hypothetical net balances. (a) The hypothetical net balance for an access element other than a Common Line element shall be computed as provided...
-
47 CFR 69.610 - Other hypothetical net balances.
Code of Federal Regulations, 2010 CFR
2010-10-01
... 47 Telecommunication 3 2010-10-01 2010-10-01 false Other hypothetical net balances. 69.610 Section... (CONTINUED) ACCESS CHARGES Exchange Carrier Association § 69.610 Other hypothetical net balances. (a) The hypothetical net balance for an access element other than a Common Line element shall be computed as provided...
-
47 CFR 32.7210 - Operating investment tax credits-net.
Code of Federal Regulations, 2010 CFR
2010-10-01
... 47 Telecommunication 2 2010-10-01 2010-10-01 false Operating investment tax credits-net. 32.7210....7210 Operating investment tax credits—net. (a) This account shall be charged and Account 4320, Unamortized Operating Investment Tax Credits—Net, shall be credited with investment tax credits generated from...
-
NASA Astrophysics Data System (ADS)
Gluck, Paul
2004-03-01
The Faraday ice-pail experiment is performed when studying the distribution of charges in conductors: Inside a hollow conductor the net charge is zero, and any excess charge resides on the outside surface.
-
Coacervates of lactotransferrin and β- or κ-casein: structure determined using SAXS.
de Kruif, C G Kees; Pedersen, JanSkov; Huppertz, Thom; Anema, Skelte G
2013-08-20
Lactotransferrin (LF) is a large globular protein in milk with immune-regulatory and bactericidal properties. At pH 6.5, LF (M = 78 kDa) carries a net (calculated) charge of +21. β-Casein (BCN) and κ-casein (KCN) are part of the casein micelle complex in milk. Both BCN and KCN are amphiphillic proteins with a molar mass of 24 and 19 kDa and carry net charges of -14 and -4, respectively. Both BCN and KCN form soap-like micelles, with 40 and 65 monomers, respectively. The net negative charges are located in the corona of the micelles. On mixing LF with the caseins, coacervates are formed. We analyzed the structure of these coarcervates using SAXS. It was found that LF binds to the corona of the micellar structures, at the charge neutrality point. BCN/LF and KCN/LF ratios at the charge neutrality point were found to be ~1.2 and ~5, respectively. We think that the findings are relevant for the protection mechanism of globular proteins in bodily fluids where unstructured proteins are abundant (saliva). The complexes will prevent docking of enzymes on specific charged groups on the globular protein.
-
Trevino, Saul R; Scholtz, J Martin; Pace, C Nick
2007-02-16
Poor protein solubility is a common problem in high-resolution structural studies, formulation of protein pharmaceuticals, and biochemical characterization of proteins. One popular strategy to improve protein solubility is to use site-directed mutagenesis to make hydrophobic to hydrophilic mutations on the protein surface. However, a systematic investigation of the relative contributions of all 20 amino acids to protein solubility has not been done. Here, 20 variants at the completely solvent-exposed position 76 of ribonuclease (RNase) Sa are made to compare the contributions of each amino acid. Stability measurements were also made for these variants, which occur at the i+1 position of a type II beta-turn. Solubility measurements in ammonium sulfate solutions were made at high positive net charge, low net charge, and high negative net charge. Surprisingly, there was a wide range of contributions to protein solubility even among the hydrophilic amino acids. The results suggest that aspartic acid, glutamic acid, and serine contribute significantly more favorably than the other hydrophilic amino acids especially at high net charge. Therefore, to increase protein solubility, asparagine, glutamine, or threonine should be replaced with aspartic acid, glutamic acid or serine.
-
Emissions and Economics of Behind-the-Meter Electricity Storage.
Fisher, Michael J; Apt, Jay
2017-02-07
Annual installations of behind-the-meter (BTM) electric storage capacity are forecast to eclipse grid-side electrochemical storage by the end of the decade. Here, we characterize the economic payoff and regional emission consequences of BTM storage without colocated generation under different tariff conditions, battery characteristics, and ownership scenarios using metered loads for several hundred commercial and industrial customers. Net emissions are calculated as increased system emissions from charging minus avoided emissions from discharging. Net CO 2 emissions range from 75 to 270 kg/MWh of delivered energy depending on location and ownership perspective, though in New York, these emissions can be reduced with careful tariff design. Net NO x emissions range from -0.13 to 0.24 kg/MWh, and net SO 2 emissions range from -0.01 to 0.58 kg/MWh. Emission rates are driven primarily by energy losses, not by the difference between marginal emission rates during battery charging and discharging. Economics are favorable for many buildings in regions with high demand charges like California and New York, even without subsidies. Future penetration into regions with average charges like Pennsylvania will depend greatly on installation cost reductions and wholesale prices for ancillary services.
-
Manipulation of a neutral and nonpolar nanoparticle in water using a nonuniform electric field
NASA Astrophysics Data System (ADS)
Xu, Zhen; Wang, Chunlei; Sheng, Nan; Hu, Guohui; Zhou, Zhewei; Fang, Haiping
2016-01-01
The manipulation of nanoparticles in water is of essential importance in chemical physics, nanotechnology, medical technology, and biotechnology applications. Generally, a particle with net charges or charge polarity can be driven by an electric field. However, many practical particles only have weak and even negligible charge and polarity, which hinders the electric field to exert a force large enough to drive these nanoparticles directly. Here, we use molecular dynamics simulations to show that a neutral and nonpolar nanoparticle in liquid water can be driven directionally by an external electric field. The directed motion benefits from a nonuniform water environment produced by a nonuniform external electric field, since lower water energies exist under a higher intensity electric field. The nanoparticle spontaneously moves toward locations with a weaker electric field intensity to minimize the energy of the whole system. Considering that the distance between adjacent regions of nonuniform field intensity can reach the micrometer scale, this finding provides a new mechanism of manipulating nanoparticles from the nanoscale to the microscale.
-
Magnetically charged calorons with non-trivial holonomy
NASA Astrophysics Data System (ADS)
Kato, Takumi; Nakamula, Atsushi; Takesue, Koki
2018-06-01
Instantons in pure Yang-Mills theories on partially periodic space R^3× {S}^1 are usually called calorons. The background periodicity brings on characteristic features of calorons such as non-trivial holonomy, which plays an essential role for confinement/deconfinement transition in pure Yang-Mills gauge theory. For the case of gauge group SU(2), calorons can be interpreted as composite objects of two constituent "monopoles" with opposite magnetic charges. There are often the cases that the two monopole charges are unbalanced so that the calorons possess net magnetic charge in R3. In this paper, we consider several mechanism how such net magnetic charges appear for certain types of calorons through the ADHM/Nahm construction with explicit examples. In particular, we construct analytically the gauge configuration of the (2 , 1)-caloron with U(1)-symmetry, which has intrinsically magnetic charge.
-
Ionic conductors for solid oxide fuel cells
Krumpelt, Michael; Bloom, Ira D.; Pullockaran, Jose D.; Myles, Kevin M.
1993-01-01
An electrolyte that operates at temperatures ranging from 600.degree. C. to 800.degree. C. is provided. The electrolyte conducts charge ionically as well as electronically. The ionic conductors include molecular framework structures having planes or channels large enough to transport oxides or hydrated protons and having net-positive or net-negative charges. Representative molecular framework structures include substituted aluminum phosphates, orthosilicates, silicoaluminates, cordierites, apatites, sodalites, and hollandites.
-
Higher Moments of Net-Particle Multiplicity Distributions
NASA Astrophysics Data System (ADS)
Thäder, Jochen
2016-12-01
Studying fluctuations of conserved quantities, such as baryon number, strangeness, and charge, provides insights into the properties of matter created in high-energy nuclear collisions. Lattice QCD calculations suggest that higher moments of these quantities are sensitive to the phase structure of the hot and dense nuclear matter created in such collisions. In this paper, we present first experimental results of volume and temperature independent cumulant ratios of net-charge and net-proton distributions in Au+Au collisions at √{sNN} = 14.5 GeV completing the first RHIC Beam Energy Scan (BES-I) program for √{sNN} = 7.7 to 200GeV, together with the first measurement of fully corrected net-kaon results, measured with the STAR detector at RHIC at mid-rapidity and a transverse momentum up to pT = 2GeV/c. The pseudorapidity dependence of the √{sNN} = 14.5 GeV net-charge cumulant ratios is discussed. The estimated uncertainties on the ratio c4 /c2, the most statistics-hungry of the present observables, at √{sNN} = 7.7 GeV in the upcoming RHIC BES-II program will also be presented.
-
Haddrell, Allen E; Davies, James F; Yabushita, Akihiro; Reid, Jonathan P
2012-10-11
The most used instrument in single particle hygroscopic analysis over the past thirty years has been the electrodynamic balance (EDB). Two general assumptions are made in hygroscopic studies involving the EDB. First, it is assumed that the net charge on the droplet is invariant over the time scale required to record a hygroscopic growth cycle. Second, it is assumed that the composition of the droplet is constant (aside from the addition and removal of water). In this study, we demonstrate that these assumptions cannot always be made and may indeed prove incorrect. The presence of net charge in the humidified vapor phase reduces the total net charge retained by the droplet over prolonged levitation periods. The gradual reduction in charge limits the reproducibility of hygroscopicity measurements made on repeated RH cycles with a single particle, or prolonged experiments in which the particle is held at a high relative humidity. Further, two contrasting examples of the influence of changes in chemical composition changes are reported. In the first, simple acid-base chemistry in the droplet leads to the irreversible removal of gaseous ammonia from a droplet containing an ammonium salt on a time scale that is shorter than the hygroscopicity measurement. In the second example, the net charge on the droplet (<100 fC) is high enough to drive redox chemistry within the droplet. This is demonstrated by the reduction of iodic acid in a droplet made solely of iodic acid and water to form iodine and an iodate salt.
-
Controlling the net charge on a nanoparticle optically levitated in vacuum
NASA Astrophysics Data System (ADS)
Frimmer, Martin; Luszcz, Karol; Ferreiro, Sandra; Jain, Vijay; Hebestreit, Erik; Novotny, Lukas
2017-06-01
Optically levitated nanoparticles in vacuum are a promising model system to test physics beyond our current understanding of quantum mechanics. Such experimental tests require extreme control over the dephasing of the levitated particle's motion. If the nanoparticle carries a finite net charge, it experiences a random Coulomb force due to fluctuating electric fields. This dephasing mechanism can be fully excluded by discharging the levitated particle. Here, we present a simple and reliable technique to control the charge on an optically levitated nanoparticle in vacuum. Our method is based on the generation of charges in an electric discharge and does not require additional optics or mechanics close to the optical trap.
-
Diffuse charge dynamics in ionic thermoelectrochemical systems.
Stout, Robert F; Khair, Aditya S
2017-08-01
Thermoelectrics are increasingly being studied as promising electrical generators in the ongoing search for alternative energy sources. In particular, recent experimental work has examined thermoelectric materials containing ionic charge carriers; however, the majority of mathematical modeling has been focused on their steady-state behavior. Here, we determine the time scales over which the diffuse charge dynamics in ionic thermoelectrochemical systems occur by analyzing the simplest model thermoelectric cell: a binary electrolyte between two parallel, blocking electrodes. We consider the application of a temperature gradient across the device while the electrodes remain electrically isolated from each other. This results in a net voltage, called the thermovoltage, via the Seebeck effect. At the same time, the Soret effect results in migration of the ions toward the cold electrode. The charge dynamics are described mathematically by the Poisson-Nernst-Planck equations for dilute solutions, in which the ion flux is driven by electromigration, Brownian diffusion, and thermal diffusion under a temperature gradient. The temperature evolves according to the heat equation. This nonlinear set of equations is linearized in the (experimentally relevant) limit of a "weak" temperature gradient. From this, we show that the time scale on which the thermovoltage develops is the Debye time, 1/Dκ^{2}, where D is the Brownian diffusion coefficient of both ion species, and κ^{-1} is the Debye length. However, the concentration gradient due to the Soret effect develops on the bulk diffusion time, L^{2}/D, where L is the distance between the electrodes. For thin diffuse layers, which is the condition under which most real devices operate, the Debye time is orders of magnitude less than the diffusion time. Therefore, rather surprisingly, the majority of ion motion occurs after the steady thermovoltage has developed. Moreover, the dynamics are independent of the thermal diffusion coefficients, which simply set the magnitude of the steady-state thermovoltage.
-
Diffuse charge dynamics in ionic thermoelectrochemical systems
NASA Astrophysics Data System (ADS)
Stout, Robert F.; Khair, Aditya S.
2017-08-01
Thermoelectrics are increasingly being studied as promising electrical generators in the ongoing search for alternative energy sources. In particular, recent experimental work has examined thermoelectric materials containing ionic charge carriers; however, the majority of mathematical modeling has been focused on their steady-state behavior. Here, we determine the time scales over which the diffuse charge dynamics in ionic thermoelectrochemical systems occur by analyzing the simplest model thermoelectric cell: a binary electrolyte between two parallel, blocking electrodes. We consider the application of a temperature gradient across the device while the electrodes remain electrically isolated from each other. This results in a net voltage, called the thermovoltage, via the Seebeck effect. At the same time, the Soret effect results in migration of the ions toward the cold electrode. The charge dynamics are described mathematically by the Poisson-Nernst-Planck equations for dilute solutions, in which the ion flux is driven by electromigration, Brownian diffusion, and thermal diffusion under a temperature gradient. The temperature evolves according to the heat equation. This nonlinear set of equations is linearized in the (experimentally relevant) limit of a "weak" temperature gradient. From this, we show that the time scale on which the thermovoltage develops is the Debye time, 1 /D κ2 , where D is the Brownian diffusion coefficient of both ion species, and κ-1 is the Debye length. However, the concentration gradient due to the Soret effect develops on the bulk diffusion time, L2/D , where L is the distance between the electrodes. For thin diffuse layers, which is the condition under which most real devices operate, the Debye time is orders of magnitude less than the diffusion time. Therefore, rather surprisingly, the majority of ion motion occurs after the steady thermovoltage has developed. Moreover, the dynamics are independent of the thermal diffusion coefficients, which simply set the magnitude of the steady-state thermovoltage.
-
Newhall, Karina; Stone, David; Svoboda, Ryan; Goodney, Philip
2016-12-01
Ongoing health reform in the United States encourages quality-based reimbursement methods such as bundled payments for surgery. The effect of such changes on high-risk procedures is unknown, especially at safety net hospitals. This study quantified the burden of diabetes-related amputation and the potential financial effect of bundled payments at safety net hospitals in Texas. We performed a cross-sectional analysis of diabetic amputation burden and charges using publically available data from Centers for Medicare and Medicaid and the Texas Department of Health from 2008 to 2012. Using hospital referral region (HRR)-level analysis, we categorized the proportion of safety net hospitals within each region as very low (0%-9%), low (10%-20%), average (20%-33%), and high (>33%) and compared amputation rates across regions using nonparametric tests of trend. We then used charge data to create reimbursement rates based on HRR to estimate financial losses. We identified 51 adult hospitals as safety nets in Texas. Regions varied in the proportion of safety net hospitals from 0% in Victoria to 65% in Harlingen. Among beneficiaries aged >65, amputation rates correlated to the proportion of safety net hospitals in each region; for example, patients in the lowest quartile of safety net had a yearly rate of 300 amputations per 100,000 beneficiaries, whereas those in the highest quartile had a yearly rate of 472 per 100,000 (P = .007). Charges for diabetic amputation-related admissions varied almost 200-fold, from $5000 to $1.4 million. Using reimbursement based on HRR to estimate a bundled payment, we noted net losses would be higher at safety net vs nonsafety net hospitals ($180 million vs $163 million), representing a per-hospital loss of $1.6 million at safety nets vs $700,000 at nonsafety nets (P < .001). Regions with a high proportion of safety net hospitals perform almost half of the diabetic amputations in Texas. Changes to traditional payment models should account for the disproportionate burden of high-risk procedures performed by these hospitals. Copyright © 2016. Published by Elsevier Inc.
-
Martínez-Araya, Jorge Ignacio; Grand, André; Glossman-Mitnik, Daniel
2016-01-28
Correction for 'Towards the rationalization of catalytic activity values by means of local hyper-softness on the catalytic site: a criticism about the use of net electric charges' by Jorge Ignacio Martínez-Araya et al., Phys. Chem. Chem. Phys., 2015, DOI: 10.1039/c5cp03822g.
-
The Role of Solution Conditions in the Bacteriophage PP7 Capsid Charge Regulation
Nap, Rikkert J.; Bozic, Anze Losdorfer; Szleifer, Igal; ...
2014-10-21
Here, we investigate and quantify the effects of pH and salt concentration on the charge regulation of the bacteriophage PP7 capsid. These effects are found to be extremely important and substantial, introducing qualitative changes in the charge state of the capsid such as a transition from net-positive to net-negative charge depending on the solution pH. The overall charge of the virus capsid arises as a consequence of a complicated balance with the chemical dissociation equilibrium of the amino acids and the electrostatic interaction between them, and the translational entropy of the mobile solution ions, i.e., counterion release. We show thatmore » to properly describe and predict the charging equilibrium of viral capsids in general, one needs to include molecular details as exemplified by the acid-base equilibrium of the detailed distribution of amino acids in the proteinaceous capsid shell.« less
-
Trevino, Saul R.; Scholtz, J. Martin; Pace, C. Nick
2009-01-01
SUMMARY Poor protein solubility is a common problem in high resolution structural studies, formulation of protein pharmaceuticals, and biochemical characterization of proteins. One popular strategy to improve protein solubility is to use site-directed mutagenesis to make hydrophobic to hydrophilic mutations on the protein surface. However, a systematic investigation of the relative contributions of all twenty amino acids to protein solubility has not been done. Here, twenty variants at the completely solvent-exposed position 76 of Ribonuclease (RNase) Sa are made to compare the contributions of each amino acid. Stability measurements were also made for these variants, which occur at the i+1 position of a type II β-turn. Solubility measurements in ammonium sulfate solutions were made at high positive net charge, low net charge, and high negative net charge. Surprisingly, there was a wide range of contributions to protein solubility even among the hydrophilic amino acids. The results suggest that aspartic acid, glutamic acid, and serine contribute significantly more favorably than the other hydrophilic amino acids especially at high net charge. Therefore, to increase protein solubility, asparagine, glutamine, or threonine should be replaced with aspartic acid, glutamic acid or serine. PMID:17174328
-
NASA Astrophysics Data System (ADS)
Zhang, Li; Jabbari, Faryar; Brown, Tim; Samuelsen, Scott
2014-12-01
Plug-in electric vehicles (PEVs) shift energy consumption from petroleum to electricity for the personal transportation sector. This work proposes a decentralized charging protocol for PEVs with grid operators updating the cost signal. Each PEV calculates its own optimal charging profile only once based on the cost signal, after it is plugged in, and sends the result back to the grid operators. Grid operators only need to aggregate charging profiles and update the load and cost. The existing PEV characteristics, national household travel survey (NHTS), California Independent System Operator (CAISO) demand, and estimates for future renewable generation in California are used to simulate PEV operation, PEV charging profiles, grid demand, and grid net load (demand minus renewable). Results show the proposed protocol has good performance for overnight net load valley filling if the costs to be minimized are proportional to the net load. Annual results are shown in terms of overnight load variation and comparisons are made with grid level valley filling results. Further, a target load can be approached in the same manner by using the gap between current load and the target load as the cost. The communication effort involved is quite modest.
-
Burney, Patrick R; Nordwald, Erik M; Hickman, Katie; Kaar, Joel L; Pfaendtner, Jim
2015-04-01
Molecular simulations of the enzymes Candida rugosa lipase and Bos taurus α-chymotrypsin in aqueous ionic liquids 1-butyl-3-methylimidazolium chloride and 1-ethyl-3-methylimidazolium ethyl sulfate were used to study the change in enzyme-solvent interactions induced by modification of the enzyme surface charge. The enzymes were altered by randomly mutating lysine surface residues to glutamate, effectively decreasing the net surface charge by two for each mutation. These mutations resemble succinylation of the enzyme by chemical modification, which has been shown to enhance the stability of both enzymes in ILs. After establishing that the enzymes were stable on the simulated time scales, we focused the analysis on the organization of the ionic liquid substituents about the enzyme surface. Calculated solvent charge densities show that for both enzymes and in both solvents that changing positively charged residues to negative charge does indeed increase the charge density of the solvent near the enzyme surface. The radial distribution of IL constituents with respect to the enzyme reveals decreased interactions with the anion are prevalent in the modified systems when compared to the wild type, which is largely accompanied by an increase in cation contact. Additionally, the radial dependence of the charge density and ion distribution indicates that the effect of altering enzyme charge is confined to short range (≤1 nm) ordering of the IL. Ultimately, these results, which are consistent with that from prior experiments, provide molecular insight into the effect of enzyme surface charge on enzyme stability in ILs. © 2015 Wiley Periodicals, Inc.
-
NASA Astrophysics Data System (ADS)
Luo, JunYan; Yan, Yiying; Huang, Yixiao; Yu, Li; He, Xiao-Ling; Jiao, HuJun
2017-01-01
We investigate the noise correlations of spin and charge currents through an electron spin resonance (ESR)-pumped quantum dot, which is tunnel coupled to three electrodes maintained at an equivalent chemical potential. A recursive scheme is employed with inclusion of the spin degrees of freedom to account for the spin-resolved counting statistics in the presence of non-Markovian effects due to coupling with a dissipative heat bath. For symmetric spin-up and spin-down tunneling rates, an ESR-induced spin flip mechanism generates a pure spin current without an accompanying net charge current. The stochastic tunneling of spin carriers, however, produces universal shot noises of both charge and spin currents, revealing the effective charge and spin units of quasiparticles in transport. In the case of very asymmetric tunneling rates for opposite spins, an anomalous relationship between noise autocorrelations and cross correlations is revealed, where super-Poissonian autocorrelation is observed in spite of a negative cross correlation. Remarkably, with strong dissipation strength, non-Markovian memory effects give rise to a positive cross correlation of the charge current in the absence of a super-Poissonian autocorrelation. These unique noise features may offer essential methods for exploiting internal spin dynamics and various quasiparticle tunneling processes in mesoscopic transport.
-
MacDonald, Daniel E.; Rapuano, Bruce E.; Schniepp, Hannes C.
2010-01-01
In the current study, we have compared the effects of heat and radiofrequency plasma glow discharge (RFGD) treatment of a Ti6Al4V alloy on the physico-chemical properties of the alloy’s surface oxide. Titanium alloy (Ti6Al4V) disks were passivated alone, heated to 600 °C, or RFGD plasma treated in pure oxygen. RFGD treatment did not alter the roughness, topography, elemental composition or thickness of the alloy’s surface oxide layer. In contrast, heat treatment altered oxide topography by creating a pattern of oxide elevations approximately 50–100 nm in diameter. These nanostructures exhibited a three-fold increase in roughness compared to untreated surfaces when RMS roughness was calculated after applying a spatial high-pass filter with a 200 nm cutoff wavelength. Heat treatment also produced a surface enrichment in aluminum and vanadium oxides. Both RFGD and heat treatment produced similar increases in oxide wettability. Atomic force microscopy (AFM) measurements of metal surface oxide net charge signified by a long range force of attraction to or repulsion from a (negatively charged) silicon nitride AFM probe were also obtained for all three experimental groups. Force measurements showed that the RFGD-treated Ti6Al4V samples demonstrated a higher net positive surface charge at pH values below 6 and a higher net negative surface charge at physiological pH (pH values between 7 and 8) compared to control and heat-treated samples These findings suggest that RFGD treatment of metallic implant materials can be used to study the role of negatively charged surface oxide functional groups in protein bioactivity, osteogenic cell behavior and osseointegration independently of oxide topography. PMID:20880672
-
Behavior of collisional sheath in electronegative plasma with q-nonextensive electron distribution
NASA Astrophysics Data System (ADS)
Borgohain, Dima Rani; Saharia, K.
2018-03-01
Electronegative plasma sheath is addressed in a collisional unmagnetized plasma consisting of q-nonextensive electrons, Boltzmann distributed negative ions and cold fluid positive ions. Considering the positive ion-neutral collisions and ignoring the effects of ionization and collisions between negative species and positive ions (neutrals), a modified Bohm sheath criterion and hence floating potential are derived by using multifluid model. Using the modified Bohm sheath criterion, the sheath characteristics such as spatial profiles of density, potential and net space charge density have been numerically investigated. It is found that increasing values of q-nonextensivity, electronegativity and collisionality lead to a decrease of the sheath thickness and an increase of the sheath potential and the net space charge density. With increasing values of the electron temperature to negative ion temperature ratio, the sheath thickness increases and the sheath potential as well as the net space charge density in the sheath region decreases.
-
Heavy metals alter the electrokinetic properties of bacteria, yeasts, and clay minerals.
Collins, Y E; Stotzky, G
1992-01-01
The electrokinetic patterns of four bacterial species (Bacillus subtilis, Bacillus megaterium, Pseudomonas aeruginosa, and Agrobacterium radiobacter), two yeasts (Saccharomyces cerevisiae and Candida albicans), and two clay minerals (montmorillonite and kaolinite) in the presence of the chloride salts of the heavy metals, Cd, Cr, Cu, Hg, Ni, Pb, and Zn, and of Na and Mg were determined by microelectrophoresis. The cells and kaolinite were net negatively charged at pH values above their isoelectric points (pI) in the presence of Na, Mg, Hg, and Pb at an ionic strength (mu) of 3 x 10(-4); montmorillonite has no pI and was net negatively charged at all pH values in the presence of these metals. However, the charge of some bacteria, S. cerevisiae, and kaolinite changed to a net positive charge (charge reversal) in the presence of Cd, Cr, Cu, Ni, and Zn at pH values above 5.0 (the pH at which charge reversal occurred differed with the metal) and then, at higher pH values, again became negative. The charge of the bacteria and S. cerevisiae also reversed in solutions of Cu and Ni with a mu of greater than 3 x 10(-4), whereas there was no reversal in solutions with a mu of less than 3 x 10(-4). The clays became net positively charged when the mu of Cu was greater than 3 x 10(-4) and that of Ni was greater than 1.5 x 10(-4). The charge of the cells and clays also reversed in solutions containing both Mg and Ni or both Cu and Ni (except montmorillonite) but not in solutions containing both Mg and Cu (except kaolinite) (mu = 3 x 10(-4)). The pIs of the cells in the presence of the heavy metals were at either higher or lower pH values than in the presence of Na and Mg. Exposure of the cells to the various metals at pH values from 2 to 9 for the short times (ca. 10 min) required to measure the electrophoretic mobility did not affect their viability. The specific adsorption on the cells and clays of the hydrolyzed species of some of the heavy metals that formed at higher pH values was probably responsible for the charge reversal. These results suggest that the toxicity of some heavy metals to microorganisms varies with pH because the hydrolyzed speciation forms of these metals, which occur at higher pH values, bind on the cell surface and alter the net charge of the cell.(ABSTRACT TRUNCATED AT 400 WORDS) PMID:1622229
-
The electrostatics of solvent and membrane interfaces and the role of electronic polarizability
NASA Astrophysics Data System (ADS)
Vorobyov, Igor; Allen, Toby W.
2010-05-01
The electrostatics of solvent and lipid bilayer interfaces are investigated with the aim of understanding the interaction of ions and charged peptides with biological membranes. We overcome the lacking dielectric response of hydrocarbon by carrying out atomistic molecular dynamics simulations using a polarizable model. For air-solvent or solvent-solvent interfaces, the effect of polarizability itself is small, yet changes in the fixed atomic charge distribution are responsible for substantial changes in the potential. However, when electrostatics is probed by finite solutes, a cancellation of dominant quadrupolar terms from the macroscopic and microscopic (solute-solvent) interfaces eliminates this dependence and leads to small net contributions to partitioning thermodynamics. In contrast, the membrane dipole potential exhibits considerable dependence on lipid electronic polarizability, due to its dominant dipolar contribution. We report the dipole potential for a polarizable lipid hydrocarbon membrane model of 480-610 mV, in better accord with experimental measurements.
-
Effect of physicochemical properties of peptides from soy protein on their antimicrobial activity.
Xiang, Ning; Lyu, Yuan; Zhu, Xiao; Bhunia, Arun K; Narsimhan, Ganesan
2017-08-01
Antimicrobial peptides (AMPs) kill microbial cells through insertion and damage/permeabilization of the cytoplasmic cell membranes and has applications in food safety and antibiotic replacement. Soy protein is an attractive, abundant natural source for commercial production of AMPs. In this research, explicit solvent molecular dynamics (MD) simulation was employed to investigate the effects of (i) number of total and net charges, (ii) hydrophobicity (iii) hydrophobic moment and (iv) helicity of peptides from soy protein on their ability to bind to lipid bilayer and their transmembrane aggregates to form pores. Interaction of possible AMP segments from soy protein with 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine/1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol (POPC/POPG) bilayers, a mimic of bacterial cell membrane, was investigated. Pore formation was insensitive to helicity and occurred for hydrophobicity threshold in the range of -0.3-0kcal/mol, hydrophobic moment threshold of 0.3kcal/mol, net charge threshold of 2. Though low hydrophobicity and high number of charges help in the formation of water channel for transmembrane aggregates, insertion of peptides with these properties requires overcome of energy barrier, as shown by potential of mean force calculations, thereby resulting in low antimicrobial activity. Experimental evaluation of antimicrobial activity of these peptides against Gram positive L. monocytogenes and Gram negative E. coli as obtained by spot-on-lawn assay was consistent with simulation results. These results should help in the development of guidelines for selection of peptides with antimicrobial activity based on their physicochemical properties. Copyright © 2017 Elsevier Inc. All rights reserved.
-
López-Alonso, Jorge P; Diez-García, Fernando; Font, Josep; Ribó, Marc; Vilanova, Maria; Scholtz, J Martin; González, Carlos; Vottariello, Francesca; Gotte, Giovanni; Libonati, Massimo; Laurents, Douglas V
2009-08-19
RNase A self-associates under certain conditions to form a series of domain-swapped oligomers. These oligomers show high catalytic activity against double-stranded RNA and striking antitumor actions that are lacking in the monomer. However, the dissociation of these metastable oligomers limits their therapeutic potential. Here, a widely used conjugating agent, 1-ethyl-3-(3-dimethylaminoisopropyl) carbodiimide (EDC), has been used to induce the formation of amide bonds between carboxylate and amine groups of different subunits of the RNase A C-dimer. A cross-linked C-dimer which does not dissociate was isolated and was found have augmented enzymatic activity toward double-stranded RNA relative to the unmodified C-dimer. Characterization using chromatography, electrophoresis, mass spectrometry, and NMR spectroscopy revealed that the EDC-treated C-dimer retains its structure and contains one to three novel amide bonds. Moreover, both the EDC-treated C-dimer and EDC-treated RNase A monomer were found to carry an increased number of positive charges (about 6 ± 2 charges per subunit). These additional positive charges are presumably due to adduct formation with EDC, which neutralizes a negatively charged carboxylate group and couples it to a positively charged tertiary amine. The increased net positive charge endowed by EDC adducts likely contributes to the heightened cleavage of double-stranded RNA of the EDC-treated monomer and EDC-treated C-dimer. Further evidence for EDC adduct formation is provided by the reaction of EDC with a dipeptide Ac-Asp-Ala-NH(2) monitored by NMR spectroscopy and mass spectrometry. To determine if EDC adduct formation with proteins is common and how this affects protein net charge, conformation, and activity, four well-characterized proteins, ribonuclease Sa, hen lysozyme, carbonic anhydrase, and hemoglobin, were incubated with EDC and the products were characterized. EDC formed adducts with all these proteins, as judged by mass spectrometry and electrophoresis. Moreover, all suffered conformational changes ranging from slight structural modifications in the case of lysozyme, to denaturation for hemoglobin as measured by NMR spectroscopy and enzyme assays. We conclude that EDC adduct formation with proteins can affect their net charge, conformation, and enzymatic activity.
-
Role of protein surface charge in monellin sweetness.
Xue, Wei-Feng; Szczepankiewicz, Olga; Thulin, Eva; Linse, Sara; Carey, Jannette
2009-03-01
A small number of proteins have the unusual property of tasting intensely sweet. Despite many studies aimed at identifying their sweet taste determinants, the molecular basis of protein sweetness is not fully understood. Recent mutational studies of monellin have implicated positively charged residues in sweetness. In the present work, the effect of overall net charge was investigated using the complementary approach of negative charge alterations. Multiple substitutions of Asp/Asn and Glu/Gln residues radically altered the surface charge of single-chain monellin by removing six negative charges or adding four negative charges. Biophysical characterization using circular dichroism, fluorescence, and two-dimensional NMR demonstrates that the native fold of monellin is preserved in the variant proteins under physiological solution conditions although their stability toward chemical denaturation is altered. A human taste test was employed to determine the sweetness detection threshold of the variants. Removal of negative charges preserves monellin sweetness, whereas added negative charge has a large negative impact on sweetness. Meta-analysis of published charge variants of monellin and other sweet proteins reveals a general trend toward increasing sweetness with increasing positive net charge. Structural mapping of monellin variants identifies a hydrophobic surface predicted to face the receptor where introduced positive or negative charge reduces sweetness, and a polar surface where charges modulate long-range electrostatic complementarity.
-
DOE Office of Scientific and Technical Information (OSTI.GOV)
Miner, Jacob Carlson; Garcia, Angel Enrique
Monovalent salt solutions have strongly coupled interactions with biopolymers, from large polyelectrolytes to small RNA oligomers. High salt concentrations have been known to induce transitions in the structure of RNA, producing non-canonical configurations and even driving RNA to precipitate out of solution. Using all-atom molecular dynamics simulations, we model a monovalent salt species (KCL) at high concentrations (0.1–3m) and calculate the equilibrium distributions of water and ions around a small tetraloop-forming RNA oligomer in a variety of structural arrangements: folded A-RNA (canonical) and Z-RNA (non-canonical) tetraloops and unfolded configurations. From these data, we calculate the ion preferential binding coefficients andmore » Donnan coefficients for the RNA oligomer as a function of concentration and structure. We find that cation accumulation is highest around non-canonical Z-RNA configurations at concentrations below 0.5m, while unfolded configurations accumulate the most co-ions in all concentrations. By contrast, canonical A-RNA structures consistently show the lowest accumulations for all ion species. Water distributions vary markedly with RNA configuration but show little dependency on KCL concentration. Based on Donnan coefficient calculations, the net charge of the solution at the surface of the RNA decreases linearly as a function of salt concentration and becomes net-neutral near 2.5–3m KCL for folded configurations, while unfolded configurations still show a positive solution charge. Our findings show that all-atom molecular dynamics can describe the equilibrium distributions of monovalent salt in the presence of small RNA oligomers at KCL concentrations where ion correlation effects become important. Furthermore, these results provide valuable insights into the distributions of water and ions near the RNA oligomer surface as a function of structural configuration.« less
-
Miner, Jacob Carlson; Garcia, Angel Enrique
2018-05-29
Monovalent salt solutions have strongly coupled interactions with biopolymers, from large polyelectrolytes to small RNA oligomers. High salt concentrations have been known to induce transitions in the structure of RNA, producing non-canonical configurations and even driving RNA to precipitate out of solution. Using all-atom molecular dynamics simulations, we model a monovalent salt species (KCL) at high concentrations (0.1–3m) and calculate the equilibrium distributions of water and ions around a small tetraloop-forming RNA oligomer in a variety of structural arrangements: folded A-RNA (canonical) and Z-RNA (non-canonical) tetraloops and unfolded configurations. From these data, we calculate the ion preferential binding coefficients andmore » Donnan coefficients for the RNA oligomer as a function of concentration and structure. We find that cation accumulation is highest around non-canonical Z-RNA configurations at concentrations below 0.5m, while unfolded configurations accumulate the most co-ions in all concentrations. By contrast, canonical A-RNA structures consistently show the lowest accumulations for all ion species. Water distributions vary markedly with RNA configuration but show little dependency on KCL concentration. Based on Donnan coefficient calculations, the net charge of the solution at the surface of the RNA decreases linearly as a function of salt concentration and becomes net-neutral near 2.5–3m KCL for folded configurations, while unfolded configurations still show a positive solution charge. Our findings show that all-atom molecular dynamics can describe the equilibrium distributions of monovalent salt in the presence of small RNA oligomers at KCL concentrations where ion correlation effects become important. Furthermore, these results provide valuable insights into the distributions of water and ions near the RNA oligomer surface as a function of structural configuration.« less
-
NASA Astrophysics Data System (ADS)
Miner, Jacob Carlson; García, Angel Enrique
2018-06-01
Monovalent salt solutions have strongly coupled interactions with biopolymers, from large polyelectrolytes to small RNA oligomers. High salt concentrations have been known to induce transitions in the structure of RNA, producing non-canonical configurations and even driving RNA to precipitate out of solution. Using all-atom molecular dynamics simulations, we model a monovalent salt species (KCL) at high concentrations (0.1-3m) and calculate the equilibrium distributions of water and ions around a small tetraloop-forming RNA oligomer in a variety of structural arrangements: folded A-RNA (canonical) and Z-RNA (non-canonical) tetraloops and unfolded configurations. From these data, we calculate the ion preferential binding coefficients and Donnan coefficients for the RNA oligomer as a function of concentration and structure. We find that cation accumulation is highest around non-canonical Z-RNA configurations at concentrations below 0.5m, while unfolded configurations accumulate the most co-ions in all concentrations. By contrast, canonical A-RNA structures consistently show the lowest accumulations for all ion species. Water distributions vary markedly with RNA configuration but show little dependency on KCL concentration. Based on Donnan coefficient calculations, the net charge of the solution at the surface of the RNA decreases linearly as a function of salt concentration and becomes net-neutral near 2.5-3m KCL for folded configurations, while unfolded configurations still show a positive solution charge. Our findings show that all-atom molecular dynamics can describe the equilibrium distributions of monovalent salt in the presence of small RNA oligomers at KCL concentrations where ion correlation effects become important. Furthermore, these results provide valuable insights into the distributions of water and ions near the RNA oligomer surface as a function of structural configuration.
-
Miner, Jacob Carlson; García, Angel Enrique
2018-06-14
Monovalent salt solutions have strongly coupled interactions with biopolymers, from large polyelectrolytes to small RNA oligomers. High salt concentrations have been known to induce transitions in the structure of RNA, producing non-canonical configurations and even driving RNA to precipitate out of solution. Using all-atom molecular dynamics simulations, we model a monovalent salt species (KCL) at high concentrations (0.1-3m) and calculate the equilibrium distributions of water and ions around a small tetraloop-forming RNA oligomer in a variety of structural arrangements: folded A-RNA (canonical) and Z-RNA (non-canonical) tetraloops and unfolded configurations. From these data, we calculate the ion preferential binding coefficients and Donnan coefficients for the RNA oligomer as a function of concentration and structure. We find that cation accumulation is highest around non-canonical Z-RNA configurations at concentrations below 0.5m, while unfolded configurations accumulate the most co-ions in all concentrations. By contrast, canonical A-RNA structures consistently show the lowest accumulations for all ion species. Water distributions vary markedly with RNA configuration but show little dependency on KCL concentration. Based on Donnan coefficient calculations, the net charge of the solution at the surface of the RNA decreases linearly as a function of salt concentration and becomes net-neutral near 2.5-3m KCL for folded configurations, while unfolded configurations still show a positive solution charge. Our findings show that all-atom molecular dynamics can describe the equilibrium distributions of monovalent salt in the presence of small RNA oligomers at KCL concentrations where ion correlation effects become important. Furthermore, these results provide valuable insights into the distributions of water and ions near the RNA oligomer surface as a function of structural configuration.
-
[Fluctuations in biophysical measurements as a result of variations in solar activity].
Peterson, T F
1995-01-01
A theory is proposed to explain variations in the net electrical charge of biological substances at the Earth's surface. These are shown to occur in association with changes in the solar wind and geomagnetic field. It is suggested that a liquid dielectric's net volume charge will imitate pH effects, influence chemical reaction rates, and alter ion transfer mechanisms in biophysical systems. An experiment is described which measures dielectric volume charge, or non-neutrality, to allow correlation of this property with daily, 28-day, and 11-year fluctuation patterns in geophysical and satellite data associated with solar activity and the interplanetary magnetic field.
-
Quark charge retention in final state hadrons from deep inelastic muon scattering
NASA Astrophysics Data System (ADS)
Albanese, J. P.; Arneodo, M.; Arvidson, A.; Aubert, J. J.; Becks, K. H.; Bee, C.; Benchouk, C.; Bird, I.; Blum, D.; Böhm, E.; de Bouard, X.; Brasse, F. W.; Braun, H.; Broll, C.; Brown, S.; Brück, H.; Calen, H.; Callebaut, D.; Carr, J.; Chima, J. S.; Clifft, R.; Cobb, J. H.; Coignet, G.; Combley, F.; Coughlan, J.; Court, G. R.; D'Agostini, G.; Dahlgren, S.; Davies, J. K.; Dau, W. D.; Dengler, F.; Derado, I.; Dobinson, R. W.; Dosselli, U.; Dreyer, T.; Drees, J.; Dumont, J. J.; Düren, M.; Eckardt, V.; Edwards, A.; Edwards, M.; Ernst, T.; Eszes, G.; Favier, J.; Ferrero, M. I.; Figiel, J.; Flauger, W.; Foster, J.; Gabathuler, E.; Gamet, R.; Gayler, J.; Geddes, N.; Giubellino, P.; Gössling, C.; Grafström, P.; Grard, F.; Gustafsson, L.; Haas, J.; Hagberg, E.; Hasert, F. J.; Hayman, P.; Heusse, P.; Hoppe, C.; Jaffré, M.; Jachołkowska, A.; Janata, F.; Jancso, G.; Johnson, A. S.; Kabuss, E. M.; Kellner, G.; Korbel, V.; Krüger, J.; Kullander, S.; Landgraf, U.; Lanske, D.; Loken, J.; Long, K.; Maire, M.; Manz, A.; Mohr, W.; Montanet, F.; Montgomery, H. E.; Mount, R. P.; Nagy, E.; Nassalski, J.; Norton, P. R.; Oakham, F. G.; Osborne, A. M.; Pascaud, C.; Paul, L.; Payre, P.; Peroni, C.; Pessard, H.; Pettingale, J.; Pönsgen, B.; Pötsch, M.; Preissner, H.; Renton, P.; Ribarics, P.; Rith, K.; Rondio, E.; Schlagböhmer, A.; Schmitz, N.; Schneegans, M.; Schröder, T.; Schultze, K.; Shiers, J.; Sloan, T.; Stier, H. E.; Stockhausen, W.; Studt, M.; Taylor, G.; Thénard, J. M.; Thompson, J. C.; de la Torre, A.; Toth, J.; Urban, L.; Wahlen, H.; Wallucks, W.; Whalley, M.; Williams, W. S. C.; Wheeler, S.; Wimpenny, S.; Windmolders, R.; Wolf, G.; Zank, P.; European Muon Collaboration
1984-08-01
The net charge of final state hadrons in both the current and target fragmentation regions has been measured in 280 GeV/ c muon-proton scattering experiment. A clean kinematic separation of the two regions in the centre-of-mass rapidity is demonstrated. The dependence on xBj of the mean net charges is found to be consistent with a large contribution of sea quarks at small xBj and with the dominance of valence quarks at large xBj thus giving clear confirmation of the quarck- parton model. It is also shown that the lending forward hadron has a high probability of containing the struck quark.
-
NASA Astrophysics Data System (ADS)
Cvetic, Jovan; Heidler, Fridolin; Markovic, Slavoljub; Radosavljevic, Radovan; Osmokrovic, Predrag
2012-11-01
A generalized lightning traveling current source return stroke model has been used to examine the characteristics of the lightning channel corona sheath surrounding a thin channel core. A model of the lightning channel consisting of a charged corona sheath and a narrow, highly conducting central core that conducts the main current flow is assumed. Strong electric field, with a predominant radial direction, has been created during the return stroke between the channel core and the outer channel sheath containing the negative charge. The return stroke process is modeled with the positive charge coming from the channel core discharging the negative leader charge in the corona sheath. The corona sheath model that predicts the charge motion in the sheath is used to derive the expressions of the sheath radius vs. time during the return stroke. According to the corona sheath model proposed earlier by Maslowski and Rakov (2006) and Maslowski et al. (2009), it consists of three zones, zone 1 (surrounding channel core with net positive charge), zone 2 (surrounding zone 1 with negative charge) and zone 3 (outer zone representing the virgin air without charges). We adopted the assumption of a constant electric field inside zone 1 of the corona sheath observed in the experimental research of corona discharges in a coaxial geometry by Cooray (2000). This assumption seems to be more realistic than the assumption of a uniform corona space charge density used previously in the study of Maslowski and Rakov (2006), Marjanovic and Cvetic (2009), and Tausanovic et al. (2010). Applying the Gauss' law on the infinitesimally small cylindrical section of the channel the expressions for time-dependence of the radii of zones 1 and 2 during the return stroke are derived. The calculations have shown that the overall channel dynamics concerning electrical discharge is roughly 50% slower and the maximum radius of zone 1 is about 33% smaller compared to the corresponding values calculated in the study of Tausanovic et al. (2010).
-
Electrochromatographic retention of peptides on strong cation-exchange stationary phases.
Nischang, Ivo; Höltzel, Alexandra; Tallarek, Ulrich
2010-03-01
We analyze the systematic and substantial electrical field-dependence of electrochromatographic retention for four counterionic peptides ([Met5]enkephalin, oxytocin, [Arg8]vasopressin, and luteinizing hormone releasing hormone (LHRH) ) on a strong cation-exchange (SCX) stationary phase. Our experiments show that retention behavior in the studied system depends on the charge-selectivity of the stationary phase particles, the applied voltage, and the peptides' net charge. Retention factors of twice positively charged peptides ([Arg8]vasopressin and LHRH at pH 2.7) decrease with increasing applied voltage, whereas lower charged peptides (oxytocin and [Met5]enkephalin at pH 2.7, [Arg8]vasopressin and LHRH at pH 7.0) show a concomitant increase in their retention factors. The observed behavior is explained on the basis of electrical field-induced concentration polarization (CP) that develops around the SCX particles of the packing. The intraparticle concentration of charged species (buffer ions, peptides) increases with increasing applied voltage due to diffusive backflux from the enriched CP zone associated with each SCX particle. For twice charged and on the SCX phase strongly retained peptides the local increase in mobile phase ionic strength reduces the electrostatic interactions with the stationary phase, which explains the decrease of retention factors with increasing applied voltage and CP intensity. Lower charged and weaker retained peptides experience a much stronger relative intraparticle enrichment than the twice-charged peptides, which results in a net increase of retention factors with increasing applied voltage. The CP-related contribution to electrochromatographic retention of peptides on the SCX stationary phase is modulated by the applied voltage, the mobile phase ionic strength, and the peptides' net charge and could be used for selectivity tuning in difficult separations.
-
DOE Office of Scientific and Technical Information (OSTI.GOV)
Darghouth, Naïm R.; Wiser, Ryan; Barbose, Galen
The substantial increase in deployment of customer-sited solar photovoltaics (PV) in the United States has been driven by a combination of steeply declining costs, financing innovations, and supportive policies. Among those supportive policies is net metering, which in most states effectively allows customers to receive compensation for distributed PV generation at the full retail electricity price. The current design of retail electricity rates and the presence of net metering have elicited concerns that the possible under-recovery of fixed utility costs from PV system owners may lead to a feedback loop of increasing retail prices that accelerate PV adoption and furthermore » rate increases. However, a separate and opposing feedback loop could offset this effect: increased PV deployment may lead to a shift in the timing of peak-period electricity prices that could reduce the bill savings received under net metering where time-varying retail electricity rates are used, thereby dampening further PV adoption. In this paper, we examine the impacts of these two competing feedback dynamics on U.S. distributed PV deployment through 2050 for both residential and commercial customers, across states. Our results indicate that, at the aggregate national level, the two feedback effects nearly offset one another and therefore produce a modest net effect, although their magnitude and direction vary by customer segment and by state. We also model aggregate PV deployment trends under various rate designs and net-metering rules, accounting for feedback dynamics. Our results demonstrate that future adoption of distributed PV is highly sensitive to retail rate structures. Whereas flat, time-invariant rates with net metering lead to higher aggregate national deployment levels than the current mix of rate structures (+5% in 2050), rate structures with higher monthly fixed customer charges or PV compensation at levels lower than the full retail rate can dramatically erode aggregate customer adoption of PV (from -14% to -61%, depending on the design). Moving towards time-varying rates, on the other hand, may accelerate near- and medium-term deployment (through 2030), but is found to slow adoption in the longer term (-22% in 2050).« less
-
Bapst, Jean-Philippe; Eberle, Alex N
2017-01-01
A majority of melanotic and amelanotic melanomas overexpress melanocortin type 1 receptors (MC1Rs) for α-melanocyte-stimulating hormone. Radiolabeled linear or cyclic analogs of α-MSH have a great potential as diagnostic or therapeutic tools for the management of malignant melanoma. Compounds such as [ 111 In]DOTA-NAP-amide exhibit high affinity for the MC1R in vitro , good tumor uptake in vivo , but they may suffer from relatively high kidney uptake and retention in vivo . We have shown previously that the introduction of negative charges into radiolabeled DOTA-NAP-amide peptide analogs may enhance their excretion and reduce kidney retention. To address the question of where to place negative charges within the ligand, we have extended these studies by designing two novel peptides, Ac-Nle-Asp-His-d-Phe-Arg-Trp-Gly-Lys(DOTA)-d-Asp-d-Asp-OH (DOTA-NAP-d-Asp-d-Asp) with three negative charges at the C -terminal end (overall net charge of the molecule -2) and DOTA-Gly-Tyr(P)-Nle-Asp-His-d-Phe-Arg-Trp-NH 2 (DOTA-Phospho-MSH 2-9 ) with two negative charges in the N -terminal region (net charge -1). The former peptide showed markedly reduced receptor affinity and biological activity by >10-fold compared to DOTA-NAP-amide as reference compound, and the latter peptide displayed similar bioactivity and receptor affinity as the reference compound. The uptake by melanoma tumor tissue of [ 111 In]DOTA-Phospho-MSH 2-9 was 7.33 ± 0.47 %ID/g 4 h after injection, i.e., almost equally high as with [ 111 In]DOTA-NAP-amide. The kidney retention was 2.68 ± 0.18 %ID/g 4 h after injection and hence 44% lower than that of [ 111 In]DOTA-NAP-amide. Over an observation period from 4 to 48 h, the tumor-to-kidney ratio of [ 111 In]DOTA-Phospho-MSH 2-9 was 35% more favorable than that of the reference compound. In a comparison of DOTA-NAP-d-Asp-d-Asp, DOTA-Phospho-MSH 2-9 and DOTA-NAP-amide with five previously published analogs of DOTA-NAP-amide that altogether cover a range of peptides with an overall net charge between +2 and -2, we now demonstrate that a net charge of -1, with the extra negative charges preferably placed in the N -terminal region, has led to the lowest kidney uptake and retention. Charges of +2 or -2 markedly increased kidney uptake and retention. In conclusion, the novel DOTA-Phospho-MSH 2-9 may represent a new lead compound for negatively charged linear MC1R ligands that can be further developed into a clinically relevant melanoma targeting radiopeptide.
-
Bapst, Jean-Philippe; Eberle, Alex N.
2017-01-01
A majority of melanotic and amelanotic melanomas overexpress melanocortin type 1 receptors (MC1Rs) for α-melanocyte-stimulating hormone. Radiolabeled linear or cyclic analogs of α-MSH have a great potential as diagnostic or therapeutic tools for the management of malignant melanoma. Compounds such as [111In]DOTA-NAP-amide exhibit high affinity for the MC1R in vitro, good tumor uptake in vivo, but they may suffer from relatively high kidney uptake and retention in vivo. We have shown previously that the introduction of negative charges into radiolabeled DOTA-NAP-amide peptide analogs may enhance their excretion and reduce kidney retention. To address the question of where to place negative charges within the ligand, we have extended these studies by designing two novel peptides, Ac-Nle-Asp-His-d-Phe-Arg-Trp-Gly-Lys(DOTA)-d-Asp-d-Asp-OH (DOTA-NAP-d-Asp-d-Asp) with three negative charges at the C-terminal end (overall net charge of the molecule −2) and DOTA-Gly-Tyr(P)-Nle-Asp-His-d-Phe-Arg-Trp-NH2 (DOTA-Phospho-MSH2-9) with two negative charges in the N-terminal region (net charge −1). The former peptide showed markedly reduced receptor affinity and biological activity by >10-fold compared to DOTA-NAP-amide as reference compound, and the latter peptide displayed similar bioactivity and receptor affinity as the reference compound. The uptake by melanoma tumor tissue of [111In]DOTA-Phospho-MSH2-9 was 7.33 ± 0.47 %ID/g 4 h after injection, i.e., almost equally high as with [111In]DOTA-NAP-amide. The kidney retention was 2.68 ± 0.18 %ID/g 4 h after injection and hence 44% lower than that of [111In]DOTA-NAP-amide. Over an observation period from 4 to 48 h, the tumor-to-kidney ratio of [111In]DOTA-Phospho-MSH2-9 was 35% more favorable than that of the reference compound. In a comparison of DOTA-NAP-d-Asp-d-Asp, DOTA-Phospho-MSH2-9 and DOTA-NAP-amide with five previously published analogs of DOTA-NAP-amide that altogether cover a range of peptides with an overall net charge between +2 and −2, we now demonstrate that a net charge of −1, with the extra negative charges preferably placed in the N-terminal region, has led to the lowest kidney uptake and retention. Charges of +2 or −2 markedly increased kidney uptake and retention. In conclusion, the novel DOTA-Phospho-MSH2-9 may represent a new lead compound for negatively charged linear MC1R ligands that can be further developed into a clinically relevant melanoma targeting radiopeptide. PMID:28491052
-
Molecular electron recollision dynamics in intense circularly polarized laser pulses
NASA Astrophysics Data System (ADS)
Bandrauk, André D.; Yuan, Kai-Jun
2018-04-01
Extreme UV and x-ray table top light sources based on high-order harmonic generation (HHG) are focused now on circular polarization for the generation of circularly polarized attosecond pulses as new tools for controlling electron dynamics, such as charge transfer and migration and the generation of attosecond quantum electron currents for ultrafast magneto-optics. A fundamental electron dynamical process in HHG is laser induced electron recollision with the parent ion, well established theoretically and experimentally for linear polarization. We discuss molecular electron recollision dynamics in circular polarization by theoretical analysis and numerical simulation. The control of the polarization of HHG with circularly polarized ionizing pulses is examined and it is shown that bichromatic circularly polarized pulses enhance recollision dynamics, rendering HHG more efficient, especially in molecules because of their nonspherical symmetry. The polarization of the harmonics is found to be dependent on the compatibility of the rotational symmetry of the net electric field created by combinations of bichromatic circularly polarized pulses with the dynamical symmetry of molecules. We show how the field and molecule symmetry influences the electron recollision trajectories by a time-frequency analysis of harmonics. The results, in principle, offer new unique controllable tools in the study of attosecond molecular electron dynamics.
-
DOE Office of Scientific and Technical Information (OSTI.GOV)
Nagaya, K.; Motomura, K.; Kukk, E.
Understanding x-ray radiation damage is a crucial issue for both medical applications of x rays and x-ray free-electron-laser (XFEL) science aimed at molecular imaging. Decrypting the charge and fragmentation dynamics of nucleobases, the smallest units of a macro-biomolecule, contributes to a bottom-up understanding of the damage via cascades of phenomena following x-ray exposure. We investigate experimentally and by numerical simulations the ultrafast radiation damage induced on a nucleobase analogue (5-iodouracil) by an ultrashort (10 fs) high-intensity radiation pulse generated by XFEL at SPring-8 Angstrom Compact free electron Laser (SACLA). The present study elucidates a plausible underlying radiosensitizing mechanism of 5-iodouracil.more » This mechanism is independent of the exact composition of 5-iodouracil and thus relevant to other such radiosensitizers. Furthermore, we found that despite a rapid increase of the net molecular charge in the presence of iodine, and of the ultrafast release of hydrogen, the other atoms are almost frozen within the 10-fs duration of the exposure. Finally, this validates single-shot molecular imaging as a consistent approach, provided the radiation pulse used is brief enough.« less
-
Nagaya, K.; Motomura, K.; Kukk, E.; ...
2016-06-16
Understanding x-ray radiation damage is a crucial issue for both medical applications of x rays and x-ray free-electron-laser (XFEL) science aimed at molecular imaging. Decrypting the charge and fragmentation dynamics of nucleobases, the smallest units of a macro-biomolecule, contributes to a bottom-up understanding of the damage via cascades of phenomena following x-ray exposure. We investigate experimentally and by numerical simulations the ultrafast radiation damage induced on a nucleobase analogue (5-iodouracil) by an ultrashort (10 fs) high-intensity radiation pulse generated by XFEL at SPring-8 Angstrom Compact free electron Laser (SACLA). The present study elucidates a plausible underlying radiosensitizing mechanism of 5-iodouracil.more » This mechanism is independent of the exact composition of 5-iodouracil and thus relevant to other such radiosensitizers. Furthermore, we found that despite a rapid increase of the net molecular charge in the presence of iodine, and of the ultrafast release of hydrogen, the other atoms are almost frozen within the 10-fs duration of the exposure. Finally, this validates single-shot molecular imaging as a consistent approach, provided the radiation pulse used is brief enough.« less
-
Mechanisms of Polyelectrolyte Enhanced Surfactant Adsorption at the Air-Water Interface
Stenger, Patrick C.; Palazoglu, Omer A.; Zasadzinski, Joseph A.
2009-01-01
Chitosan, a naturally occurring cationic polyelectrolyte, restores the adsorption of the clinical lung surfactant Survanta to the air-water interface in the presence of albumin at much lower concentrations than uncharged polymers such as polyethylene glycol. This is consistent with the positively charged chitosan forming ion pairs with negative charges on the albumin and lung surfactant particles, reducing the net charge in the double-layer, and decreasing the electrostatic energy barrier to adsorption to the air-water interface. However, chitosan, like other polyelectrolytes, cannot perfectly match the charge distribution on the surfactant, which leads to patches of positive and negative charge at net neutrality. Increasing the chitosan concentration further leads to a reduction in the rate of surfactant adsorption consistent with an over-compensation of the negative charge on the surfactant and albumin surfaces, which creates a new repulsive electrostatic potential between the now cationic surfaces. This charge neutralization followed by charge inversion explains the window of polyelectrolyte concentration that enhances surfactant adsorption; the same physical mechanism is observed in flocculation and re-stabilization of anionic colloids by chitosan and in alternate layer deposition of anionic and cationic polyelectrolytes on charged colloids. PMID:19366599
-
Mechanisms of polyelectrolyte enhanced surfactant adsorption at the air-water interface.
Stenger, Patrick C; Palazoglu, Omer A; Zasadzinski, Joseph A
2009-05-01
Chitosan, a naturally occurring cationic polyelectrolyte, restores the adsorption of the clinical lung surfactant Survanta to the air-water interface in the presence of albumin at much lower concentrations than uncharged polymers such as polyethylene glycol. This is consistent with the positively charged chitosan forming ion pairs with negative charges on the albumin and lung surfactant particles, reducing the net charge in the double-layer, and decreasing the electrostatic energy barrier to adsorption to the air-water interface. However, chitosan, like other polyelectrolytes, cannot perfectly match the charge distribution on the surfactant, which leads to patches of positive and negative charge at net neutrality. Increasing the chitosan concentration further leads to a reduction in the rate of surfactant adsorption consistent with an over-compensation of the negative charge on the surfactant and albumin surfaces, which creates a new repulsive electrostatic potential between the now cationic surfaces. This charge neutralization followed by charge inversion explains the window of polyelectrolyte concentration that enhances surfactant adsorption; the same physical mechanism is observed in flocculation and re-stabilization of anionic colloids by chitosan and in alternate layer deposition of anionic and cationic polyelectrolytes on charged colloids.
-
Yang, Yang; Yu, Haibo; York, Darrin; Cui, Qiang; Elstner, Marcus
2007-10-25
The standard self-consistent-charge density-functional-tight-binding (SCC-DFTB) method (Phys. Rev. B 1998, 58, 7260) is derived by a second-order expansion of the density functional theory total energy expression, followed by an approximation of the charge density fluctuations by charge monopoles and an effective damped Coulomb interaction between the atomic net charges. The central assumptions behind this effective charge-charge interaction are the inverse relation of atomic size and chemical hardness and the use of a fixed chemical hardness parameter independent of the atomic charge state. While these approximations seem to be unproblematic for many covalently bound systems, they are quantitatively insufficient for hydrogen-bonding interactions and (anionic) molecules with localized net charges. Here, we present an extension of the SCC-DFTB method to incorporate third-order terms in the charge density fluctuations, leading to chemical hardness parameters that are dependent on the atomic charge state and a modification of the Coulomb scaling to improve the electrostatic treatment within the second-order terms. These modifications lead to a significant improvement in the description of hydrogen-bonding interactions and proton affinities of biologically relevant molecules.
-
Trana, Ethan N; Nocek, Judith M; Woude, Jon Vander; Span, Ingrid; Smith, Stephen M; Rosenzweig, Amy C; Hoffman, Brian M
2016-01-01
We report rapid photo-initiated intra-complex electron transfer (ET) within a `charge-disproportionated' myoglobin (Mb) dimer with greatly enhanced affinity. Two mutually supportive Brownian Dynamics (BD) interface redesign strategies, one a new `heme-filtering' approach, were employed to `break the symmetry' of a Mb homodimer by pairing Mb constructs with complementary highly positive and highly negative net surface charges, introduced through D/E → K and K → E mutations, respectively. BD simulations using a previously developed positive mutant, Mb(+6) = Mb(D44K/D60K/E85K) led to construction of the complementary negative mutant Mb(−6) = Mb(K45E, K63E, K95E). Simulations predict the pair will form a well-defined complex comprising a tight ensemble of conformations with nearly parallel hemes, at a metal-metal distance ~ 18-19 Å. Upon expression and X-ray characterization of the partners, BD predictions were verified through ET photocycle measurements enabled by Zn-Deutoroporphyrin substitution, forming the [ZnMb(−6), Fe3+Mb(+6)] complex. Triplet ET quenching shows charge disproportionation increases the binding constant by no less than ~ 5 orders of magnitude relative to wild-type Mb values. All progress curves for charge separation (CS) and charge recombination (CR) are reproduced by a generalized kinetic model for the inter-protein ET photocycle. The intracomplex ET rate constants for both CS and CR are increased by over 5 orders of magnitude, and their viscosity independence is indicative of true inter-protein ET, rather than dynamic gating as seen in previous studies. The complex displays an unprecedented timecourse for CR of the CS intermediate I. After a laser flash, I forms through photo-induced CS, accumulates to a maximum concentration, then dies away through CR. However, before completely disappearing, I re-appears without another flash and reaches a second maximum before disappearing completely. PMID:27646786
-
[Topography structure and flocculation mechanism of polymeric phosphate ferric sulfate (PPFS)].
Zheng, Huai-li; Zhang, Hui-qin; Jiang, Shao-jie; Li, Fang; Jiao, Shi-jun; Fang, Hui-li
2011-05-01
Characteristics of polymeric phosphate ferric sulfate (PPFS) were investigated using FTIR (Fourier transform infrared spectrometer), XRD (X-ray diffraction) and SEM (scanning electron microscope) in the present study. The formed PPFS structure and morphology were stereo meshwork, which was clustered and close to coral reef, synthesis of high charge density, bioactive polyhydroxy and mixed polynuclear complex PPFS. The results showed that charge neutralization of PPFS had not played a decisive role in the coagulation beaker test and the zeta potential proved that PPFS was largely affected by bridging and netting sweep. Therefore, the coagulation mechanisms of PPFS were mainly composed of charge neutralization, adsorption bridging and netting sweep mechanisms.
-
Factors affecting the viscosity in high concentration solutions of different monoclonal antibodies.
Yadav, Sandeep; Shire, Steven J; Kalonia, Devendra S
2010-12-01
The viscosity profiles of four different IgG(1) molecules were studied as a function of concentration at pH 6.0. At high concentrations, MAb-H and -A showed significantly higher viscosities as compared to MAb-G and -E. Zeta Potential (ξ) measurements showed that all the IgG(1) molecules carried a net positive charge at this pH. MAb-G showed the highest positive zeta potential followed by MAb-E, -H, and -A. A consistent interpretation of the impact of net charge on viscosity for these MAbs is not possible, suggesting that electroviscous effects cannot explain the differences in viscosity. Values of k(D) (dynamic light scattering) indicated that the intermolecular interactions were repulsive for MAb-E and -G; and attractive for MAb-H and -A. Solution storage modulus (G') in high concentration solutions was consistent with attractive intermolecular interactions for MAb-H and -A, and repulsive interactions for MAb-G and -E. Effect of salt addition on solution G' and k(D) indicated that the interactions were primarily electrostatic in nature. The concentration dependent viscosity data were analyzed using a modified Ross and Minton equation. The analysis explicitly differentiates between the effect of molecular shape, size, self-crowding, and electrostatic intermolecular interactions in governing high concentration viscosity behavior. © 2010 Wiley-Liss, Inc. and the American Pharmacists Association
-
Carnitine Acetyltransferase Mitigates Metabolic Inertia and Muscle Fatigue during Exercise.
Seiler, Sarah E; Koves, Timothy R; Gooding, Jessica R; Wong, Kari E; Stevens, Robert D; Ilkayeva, Olga R; Wittmann, April H; DeBalsi, Karen L; Davies, Michael N; Lindeboom, Lucas; Schrauwen, Patrick; Schrauwen-Hinderling, Vera B; Muoio, Deborah M
2015-07-07
Acylcarnitine metabolites have gained attention as biomarkers of nutrient stress, but their physiological relevance and metabolic purpose remain poorly understood. Short-chain carnitine conjugates, including acetylcarnitine, derive from their corresponding acyl-CoA precursors via the action of carnitine acetyltransferase (CrAT), a bidirectional mitochondrial matrix enzyme. We show here that contractile activity reverses acetylcarnitine flux in muscle, from net production and efflux at rest to net uptake and consumption during exercise. Disruption of this switch in mice with muscle-specific CrAT deficiency resulted in acetyl-CoA deficit, perturbed energy charge, and diminished exercise tolerance, whereas acetylcarnitine supplementation produced opposite outcomes in a CrAT-dependent manner. Likewise, in exercise-trained compared to untrained humans, post-exercise phosphocreatine recovery rates were positively associated with CrAT activity and coincided with dramatic shifts in muscle acetylcarnitine dynamics. These findings show acetylcarnitine serves as a critical acetyl buffer for working muscles and provide insight into potential therapeutic strategies for combatting exercise intolerance. Copyright © 2015 Elsevier Inc. All rights reserved.
-
Scaling functions for the Inverse Compressibility near the QCD critical point
NASA Astrophysics Data System (ADS)
Lacey, Roy
2017-09-01
The QCD phase diagram can be mapped out by studying fluctuations and their response to changes in the temperature and baryon chemical potential. Theoretical studies indicate that the cumulant ratios Cn /Cm used to characterize the fluctuation of conserved charges, provide a valuable probe of deconfinement and chiral dynamics, as well as for identifying the position of the critical endpoint (CEP) in the QCD phase diagram. The ratio C1 /C2 , which is linked to the inverse compressibility, vanishes at the CEP due to the divergence of the net quark number fluctuations at the critical point belonging to the Z(2) universality class. Therefore, it's associated scaling function can give insight on the location of the critical end point, as well as the critical exponents required to assign its static universality class. Scaling functions for the ratio C1 /C2 , obtained from net-proton multiplicity distributions for a broad range of collision centralities in Au+Au (√{sNN} = 7.7 - 200 GeV) collisions will be presented and discussed.
-
Yigit, Cemil; Heyda, Jan; Dzubiella, Joachim
2015-08-14
We introduce a set of charged patchy particle models (CPPMs) in order to systematically study the influence of electrostatic charge patchiness and multipolarity on macromolecular interactions by means of implicit-solvent, explicit-ion Langevin dynamics simulations employing the Gromacs software. We consider well-defined zero-, one-, and two-patched spherical globules each of the same net charge and (nanometer) size which are composed of discrete atoms. The studied mono- and multipole moments of the CPPMs are comparable to those of globular proteins with similar size. We first characterize ion distributions and electrostatic potentials around a single CPPM. Although angle-resolved radial distribution functions reveal the expected local accumulation and depletion of counter- and co-ions around the patches, respectively, the orientation-averaged electrostatic potential shows only a small variation among the various CPPMs due to space charge cancellations. Furthermore, we study the orientation-averaged potential of mean force (PMF), the number of accumulated ions on the patches, as well as the CPPM orientations along the center-to-center distance of a pair of CPPMs. We compare the PMFs to the classical Derjaguin-Verwey-Landau-Overbeek theory and previously introduced orientation-averaged Debye-Hückel pair potentials including dipolar interactions. Our simulations confirm the adequacy of the theories in their respective regimes of validity, while low salt concentrations and large multipolar interactions remain a challenge for tractable theoretical descriptions.
-
NASA Technical Reports Server (NTRS)
Zimmerman, Michael I.; Farrell, W. M.; Snubbs, T. J.; Halekas, J. S.
2011-01-01
Anticipating the plasma and electrical environments in permanently shadowed regions (PSRs) of the moon is critical in understanding local processes of space weathering, surface charging, surface chemistry, volatile production and trapping, exo-ion sputtering, and charged dust transport. In the present study, we have employed the open-source XOOPIC code [I] to investigate the effects of solar wind conditions and plasma-surface interactions on the electrical environment in PSRs through fully two-dimensional pattic1e-in-cell simulations. By direct analogy with current understanding of the global lunar wake (e.g., references) deep, near-terminator, shadowed craters are expected to produce plasma "mini-wakes" just leeward of the crater wall. The present results (e.g., Figure I) are in agreement with previous claims that hot electrons rush into the crater void ahead of the heavier ions, fanning a negative cloud of charge. Charge separation along the initial plasma-vacuum interface gives rise to an ambipolar electric field that subsequently accelerates ions into the void. However, the situation is complicated by the presence of the dynamic lunar surface, which develops an electric potential in response to local plasma currents (e.g., Figure Ia). In some regimes, wake structure is clearly affected by the presence of the charged crater floor as it seeks to achieve current balance (i.e. zero net current to the surface).
-
Curvature of the freeze-out line in heavy ion collisions
Bazavov, A.; Ding, H. -T.; Hegde, P.; ...
2016-01-28
Here, we calculate the mean and variance of net-baryon number and net-electric charge distributions from quantum chromodynamics (QCD) using a next-to-leading order Taylor expansion in terms of temperature and chemical potentials. Moreover, these expansions with experimental data from STAR and PHENIX are compared, we determine the freeze-out temperature in the limit of vanishing baryon chemical potential, and, for the first time, constrain the curvature of the freeze-out line through a direct comparison between experimental data on net-charge fluctuations and a QCD calculation. We obtain a bound on the curvature coefficient, κmore » $^f$$_2$$<0.011, that is compatible with lattice QCD results on the curvature of the QCD transition line.« less
-
Datta-Mannan, Amita; Thangaraju, Arunkumar; Leung, Donmienne; Tang, Ying; Witcher, Derrick R; Lu, Jirong; Wroblewski, Victor J
2015-01-01
Lowering the isoelectric point (pI) through engineering the variable region or framework of an IgG can improve its exposure and half-life via a reduction in clearance mediated through non-specific interactions. As such, net charge is a potentially important property to consider in developing therapeutic IgG molecules having favorable pharmaceutical characteristics. Frequently, it may not be possible to shift the pI of monoclonal antibodies (mAbs) dramatically without the introduction of other liabilities such as increased off-target interactions or reduced on-target binding properties. In this report, we explored the influence of more subtle modifications of molecular charge on the in vivo properties of an IgG1 and IgG4 monoclonal antibody. Molecular surface modeling was used to direct residue substitutions in the complementarity-determining regions (CDRs) to disrupt positive charge patch regions, resulting in a reduction in net positive charge without affecting the overall pI of the mAbs. The effect of balancing the net positive charge on non-specific binding was more significant for the IgG4 versus the IgG1 molecule that we examined. This differential effect was connected to the degree of influence on cellular degradation in vitro and in vivo clearance, distribution and metabolism in mice. In the more extreme case of the IgG4, balancing the charge yielded an ∼7-fold improvement in peripheral exposure, as well as significantly reduced tissue catabolism and subsequent excretion of proteolyzed products in urine. Balancing charge on the IgG1 molecule had a more subtle influence on non-specific binding and yielded only a modest alteration in clearance, distribution and elimination. These results suggest that balancing CDR charge without affecting the pI can lead to improved mAb pharmacokinetics, the magnitude of which is likely dependent on the relative influence of charge imbalance and other factors affecting the molecule's disposition.
-
Datta-Mannan, Amita; Thangaraju, Arunkumar; Leung, Donmienne; Tang, Ying; Witcher, Derrick R; Lu, Jirong; Wroblewski, Victor J
2015-01-01
Lowering the isoelectric point (pI) through engineering the variable region or framework of an IgG can improve its exposure and half-life via a reduction in clearance mediated through non-specific interactions. As such, net charge is a potentially important property to consider in developing therapeutic IgG molecules having favorable pharmaceutical characteristics. Frequently, it may not be possible to shift the pI of monoclonal antibodies (mAbs) dramatically without the introduction of other liabilities such as increased off-target interactions or reduced on-target binding properties. In this report, we explored the influence of more subtle modifications of molecular charge on the in vivo properties of an IgG1 and IgG4 monoclonal antibody. Molecular surface modeling was used to direct residue substitutions in the complementarity-determining regions (CDRs) to disrupt positive charge patch regions, resulting in a reduction in net positive charge without affecting the overall pI of the mAbs. The effect of balancing the net positive charge on non-specific binding was more significant for the IgG4 versus the IgG1 molecule that we examined. This differential effect was connected to the degree of influence on cellular degradation in vitro and in vivo clearance, distribution and metabolism in mice. In the more extreme case of the IgG4, balancing the charge yielded an ∼7-fold improvement in peripheral exposure, as well as significantly reduced tissue catabolism and subsequent excretion of proteolyzed products in urine. Balancing charge on the IgG1 molecule had a more subtle influence on non-specific binding and yielded only a modest alteration in clearance, distribution and elimination. These results suggest that balancing CDR charge without affecting the pI can lead to improved mAb pharmacokinetics, the magnitude of which is likely dependent on the relative influence of charge imbalance and other factors affecting the molecule's disposition. PMID:25695748
-
Variable Charge Soils: Mineralogy and Chemistry
DOE Office of Scientific and Technical Information (OSTI.GOV)
Qafoku, Nik; Van Ranst, Eric; Noble, Andrew
2003-11-01
Soils rich in particles with amphoteric surface properties in the Oxisols, Ultisols, Alfisols, Spodosols and Andisols orders (1) are considered variable charge soils (2). The term “variable charge” is used to describe organic and inorganic soil constituents with reactive surface groups whose charge varies with pH, ionic concentration and composition of the soil solution. Such groups are the surface carboxyl, phenolic and amino functional groups of organic materials in soils, and surface hydroxyl groups of Fe and Al oxides, allophane and imogolite. The hydroxyl surface groups are also present on edges of some phyllosilicate minerals such as kaolinite, mica, andmore » hydroxyl-interlayered vermiculite. The variable charge is developed on the surface groups as a result of adsorption or desorption of ions that are constituents of the solid phase, i.e., H+, and the adsorption or desorption of solid-unlike ions that are not constituents of the solid. Highly weathered soils usually undergo isoeletric weathering and reach a “zero net charge” stage during their development. They have a slightly acidic to acidic soil solution pH, which is close to either point of zero net charge (PZNC) (3) or point of zero salt effect (PZSE) (3). They are characterized by high abundances of minerals with a point of zero net proton charge (PZNPC) (3) at neutral and slightly basic pHs; the most important being Fe and Al oxides and allophane. Under acidic conditions, the surfaces of these minerals are net positively charged. In contrast, the surfaces of permanent charge phyllosilicates are negatively charged regardless of ambient conditions. Variable charge soils therefore, are heterogeneous charge systems. The coexistence and interactions of oppositely charged surfaces or particles confers a different pattern of physical and chemical behavior on the soil, relatively to a homogeneously charged system of temperate regions. In some variable charge soils (Oxisols and some Ultisols developed on ferromagnesian-rich parent materials) the surfaces of phyllosilicates are coated to a lesser or greater extent by amorphous or crystalline, oppositely charged nanoparticles of Fe and Al oxides. These coatings exhibit a high reactive surface area and help cementing larger particles with one another. As a result of these electrostatic interactions, stable microaggregates that are difficult to disperse are formed in variable charge soils. Most of highly weathered soils have reached the “advanced stage” of Jackson-Sherman weathering sequence that is characterized by the removal of Na, K, Ca, Mg, and Fe(II), the presence of Fe and Al polymers, and very dilute soil solutions with an ionic strength (IS) of less than 1 mmol L-1. The inter-penetration or overlapping of the diffuse double layers on oppositely charged surfaces may occur in these dilute systems. These diffuse layer interactions may affect the magnitude of the effective charge, i.e., the counter-ion charge (4). In addition, salt adsorption, which is defined as the simultaneous adsorption in equivalent amounts of the cation and anion of an electrolyte with no net release of other ions into the soil solution, appears to be a common phenomenon in these soils. They act as cation- and anion-exchangers and as salt-sorbers. The magnitude of salt adsorption depends strongly on initial IS in the soil solution and the presence in appreciable amounts of oppositely charged surfaces. Among the authors that have made illustrious contributions towards a better understanding of these fascinating soil systems are S. Matson, R.K. Schofield, van Olphen, M.E. Sumner, G.W. Thomas, G.P. Gillman, G. Uehara, B.K.G. Theng, K. Wada, N.J. Barrow, J.W. Bowden, R.J. Hunter and G. Sposito. This entry is mainly based on publications by these authors.« less
-
NASA Astrophysics Data System (ADS)
Kamali, Reza; Soloklou, Mohsen Nasiri; Hadidi, Hooman
2018-05-01
In this study, coupled Lattice Boltzmann method is applied to solve the dynamic model for an electroosmotic flow and investigate the effects of roughness in a 2-D flat microchannel. In the present model, the Poisson equation is solved for the electrical potential, the Nernst- Planck equation is solved for the ion concentration. In the analysis of electroosmotic flows, when the electric double layers fully overlap or the convective effects are not negligible, the Nernst-Planck equation must be used to find the ionic distribution throughout the microchannel. The effects of surface roughness height, roughness interval spacing and roughness surface potential on flow conditions are investigated for two different configurations of the roughness, when the EDL layers fully overlap through the microchannel. The results show that in both arrangements of roughness in homogeneously charged rough channels, the flow rate decreases by increasing the roughness height. A discrepancy in the mass flow rate is observed when the roughness height is about 0.15 of the channel width, which its average is higher for the asymmetric configuration and this difference grows by increasing the roughness height. In the symmetric roughness arrangement, the mass flow rate increases until the roughness interval space is almost 1.5 times the roughness width and it decreases for higher values of the roughness interval space. For the heterogeneously charged rough channel, when the roughness surface potential ψr is less than channel surface potential ψs , the net charge density increases by getting far from the roughness surface, while in the opposite situation, when ψs is more than ψr , the net charge density decreases from roughness surface to the microchannel middle center. Increasing the roughness surface potential induces stronger electric driving force on the fluid which results in larger velocities in the flow.
-
Simultaneous Nanoscale Surface Charge and Topographical Mapping.
Perry, David; Al Botros, Rehab; Momotenko, Dmitry; Kinnear, Sophie L; Unwin, Patrick R
2015-07-28
Nanopipettes are playing an increasingly prominent role in nanoscience, for sizing, sequencing, delivery, detection, and mapping interfacial properties. Herein, the question of how to best resolve topography and surface charge effects when using a nanopipette as a probe for mapping in scanning ion conductance microscopy (SICM) is addressed. It is shown that, when a bias modulated (BM) SICM scheme is used, it is possible to map the topography faithfully, while also allowing surface charge to be estimated. This is achieved by applying zero net bias between the electrode in the SICM tip and the one in bulk solution for topographical mapping, with just a small harmonic perturbation of the potential to create an AC current for tip positioning. Then, a net bias is applied, whereupon the ion conductance current becomes sensitive to surface charge. Practically this is optimally implemented in a hopping-cyclic voltammetry mode where the probe is approached at zero net bias at a series of pixels across the surface to reach a defined separation, and then a triangular potential waveform is applied and the current response is recorded. Underpinned with theoretical analysis, including finite element modeling of the DC and AC components of the ionic current flowing through the nanopipette tip, the powerful capabilities of this approach are demonstrated with the probing of interfacial acid-base equilibria and high resolution imaging of surface charge heterogeneities, simultaneously with topography, on modified substrates.
-
18 CFR 367.23 - Transactions with non-associate companies.
Code of Federal Regulations, 2010 CFR
2010-04-01
... excess or deficiency of the cost on servicing the non-associate companies must be charged to account 458... charged to account 458.4 (§ 367.4584). In computing charges to associate companies for any calendar year, any net credit in this account must be deducted from amounts reimbursable by associate companies as...
-
Attraction between like-charged monovalent ions.
Zangi, Ronen
2012-05-14
Ions with like-charges repel each other with a magnitude given by the Coulomb law. The repulsion is also known to persist in aqueous solutions albeit factored by the medium's dielectric constant. In this paper, we report results from molecular dynamics simulations of alkali halides salt solutions indicating an effective attraction between some of the like-charged monovalent ions. The attraction is observed between anions, as well as between cations, leading to the formation of dimers with lifetimes on the order of few picoseconds. Two mechanisms have been identified to drive this counterintuitive attraction. The first is exhibited by high-charge density ions, such as fluoride, at low salt concentrations, yielding effective attractions with magnitude up to the order of 1-2 kT. In this case, the stronger local electric field generated when the two ions are in contact augments the alignment of neighboring waters toward the ions. This results in a gain of substantial favorable ion-water interaction energy. For fluorides, this interaction constitutes the major change among the different energy components compensating for the anion-anion repulsion, and therefore, rendering like-charge association possible. The second mechanism involves mediation by counterions, the attractions increase with salt concentration and are characterized by small magnitudes. In particular, clusters of ion triplets, in which a counterion is either bridging the two like-charged ions or is paired to only one of them, are formed. Although these two mechanisms may not yield net attractions in many cases, they might still be operational and significant, explaining effective repulsions between like-charged ions with magnitudes much smaller than expected based on continuum electrostatics.
-
Ion energy distributions in silane-hydrogen plasmas
DOE Office of Scientific and Technical Information (OSTI.GOV)
Hamers, E.A.G.; Sark, W.G.J.H.M. van; Bezemer, J.
1996-12-31
For the first time ion energy distributions (IED) of different ions from silane-hydrogen (SiH{sub 4}-H{sub 2}) RF plasmas are presented, i.e., the distributions of SiH{sub 3}{sup +}, SiH{sub 2}{sup +} and Si{sub 2}H{sub 4}{sup +}. The energy distributions of SiH{sub 3}{sup +} and SiH{sub 2}{sup +} ions show peaks, which are caused by a charge exchange process in the sheath. A method is presented by which the net charge density in the sheath is determined from the plasma potential and the energy positions of the charge exchange peaks. Knowing the net charge density in the sheath and the plasma potential,more » the sheath thickness can be determined and an estimation of the absolute ion fluxes can be made. The flux of ions can, at maximum, account for 10% of the observed deposition rate.« less
-
Universal charge-radius relation for subatomic and astrophysical compact objects.
Madsen, Jes
2008-04-18
Electron-positron pair creation in supercritical electric fields limits the net charge of any static, spherical object, such as superheavy nuclei, strangelets, and Q balls, or compact stars like neutron stars, quark stars, and black holes. For radii between 4 x 10(2) and 10(4) fm the upper bound on the net charge is given by the universal relation Z=0.71R(fm), and for larger radii (measured in femtometers or kilometers) Z=7 x 10(-5)R_(2)(fm)=7 x 10(31)R_(2)(km). For objects with nuclear density the relation corresponds to Z approximately 0.7A(1/3)( (10(8)
-
Duchstein, Patrick; Milek, Theodor; Zahn, Dirk
2015-01-01
Molecular models of 5 nm sized ZnO/Zn(OH)2 core-shell nanoparticles in ethanolic solution were derived as scale-up models (based on an earlier model created from ion-by-ion aggregation and self-organization) and subjected to mechanistic analyses of surface stabilization by block-copolymers. The latter comprise a poly-methacrylate chain accounting for strong surfactant association to the nanoparticle by hydrogen bonding and salt-bridges. While dangling poly-ethylene oxide chains provide only a limited degree of sterical hindering to nanoparticle agglomeration, the key mechanism of surface stabilization is electrostatic shielding arising from the acrylates and a halo of Na+ counter ions associated to the nanoparticle. Molecular dynamics simulations reveal different solvent shells and distance-dependent mobility of ions and solvent molecules. From this, we provide a molecular rationale of effective particle size, net charge and polarizability of the nanoparticles in solution.
-
Duchstein, Patrick; Milek, Theodor; Zahn, Dirk
2015-01-01
Molecular models of 5 nm sized ZnO/Zn(OH)2 core-shell nanoparticles in ethanolic solution were derived as scale-up models (based on an earlier model created from ion-by-ion aggregation and self-organization) and subjected to mechanistic analyses of surface stabilization by block-copolymers. The latter comprise a poly-methacrylate chain accounting for strong surfactant association to the nanoparticle by hydrogen bonding and salt-bridges. While dangling poly-ethylene oxide chains provide only a limited degree of sterical hindering to nanoparticle agglomeration, the key mechanism of surface stabilization is electrostatic shielding arising from the acrylates and a halo of Na+ counter ions associated to the nanoparticle. Molecular dynamics simulations reveal different solvent shells and distance-dependent mobility of ions and solvent molecules. From this, we provide a molecular rationale of effective particle size, net charge and polarizability of the nanoparticles in solution. PMID:25962096
-
NASA Technical Reports Server (NTRS)
Digman, R. Michael
1988-01-01
The components necessary for the success of the commercialization of an Ada Technology Transition Network are reported in detail. The organizational plan presents the planned structure for services development and technical transition of AdaNET services to potential user communities. The Business Plan is the operational plan for the AdaNET service as a commercial venture. The Technical Plan is the plan from which the AdaNET can be designed including detailed requirements analysis. Also contained is an analysis of user fees and charges, and a proposed user fee schedule.
-
NASA Astrophysics Data System (ADS)
Zhang, Yiqun; Li, Na; Yang, Guigeng; Ru, Wenrui
2017-02-01
This paper presents a dynamic analysis approach for the composite structure of a deployable truss and cable-net system. An Elastic Catenary Element is adopted to model the slack/tensioned cables. Then, from the energy standpoint, the kinetic energy, elasticity-potential energy and geopotential energy of the cable-net structure and deployable truss are derived. Thus, the flexible multi-body dynamic model of the deployable antenna is built based on the Lagrange equation. The effect of the cable-net tension on the antenna truss is discussed and compared with previous publications and a dynamic deployment analysis is performed. Both the simulation and experimental results verify the validity of the method presented.
-
NASA Astrophysics Data System (ADS)
Zhou, S.
2017-12-01
Using Monte Carlo results as a reference, a classical density functional theory ( CDFT) is shown to reliably predict the forces between two heterogeneously charged surfaces immersed in an electrolyte solution, whereas the Poisson-Boltzmann ( PB) theory is demonstrated to deteriorate obviously for the same system even if the system parameters considered fall within the validity range of the PB theory in the homogeneously charged surfaces. By applying the tested CDFT, we study the effective electrostatic potential of mean force ( EPMF) between two face-face planar and hard surfaces of zero net charge on which positive and negative charges are separated and considered to present as discontinuous spots on the inside edges of the two surfaces. Main conclusions are summarized as follows: (i) strength of the EPMF in the surface charge separation case is very sensitively and positively correlated with the surface charge separation level and valency of the salt ion. Particularly, the charge separation level and the salt ion valency have a synergistic effect, which makes high limit of the EPMF strength in the surface charge separation case significantly go beyond that of the ideal homogeneously charged surface counterpart at average surface charge density similar to the average surface positive or negative charge density in the charge separation case. (ii) The surface charge distribution patterns mainly influence sign of the EPMF: symmetrical and asymmetrical patterns induce repulsive and attractive (at small distances) EPMF, respectively; but with low valency salt ions and low charge separation level the opposite may be the case. With simultaneous presence of both higher valency cation and anion, the EPMF can be repulsive at intermediate distances for asymmetrical patterns. (iii) Salt ion size has a significant impact, which makes the EPMF tend to become more and more repulsive with the ion diameter regardless of the surface charge distribution patterns and the valency of the salt ion; whereas if the 1:1 type electrolyte and the symmetrical patterns are considered, then the opposite may be the case. All of these findings can be explained self-consistently from several perspectives: an excess adsorption of the salt ions (induced by the surface charge separation) serving to raise the osmotic pressure between the plates, configuration fine-tuning in the thinner ion adsorption layer driven by the energy decrease principle, direct Coulombic interactions operating between charged objects on the two face-to-face plates involved, and net charge strength in the ion adsorption layer responsible for the net electrostatic repulsion.
-
NASA Astrophysics Data System (ADS)
Shibaev, A. V.; Makarov, A. V.; Aleshina, A. L.; Rogachev, A. V.; Kuklin, A. I.; Philippova, O. E.
2017-05-01
In this work, a combination of small-angle neutron scattering, dynamic light scattering and rheometry was applied in order to investigate the structure and oil responsiveness of anionic/cationic wormlike surfactant micelles formed in a mixture of potassium oleate and n-octyltrimethylammonium bromide (C8TAB). A new facile method of calculating the structure factor of charged interacting wormlike micelles was proposed. It was shown that the mean distance between the micelles decreases upon the increase of the amount of cationic co-surfactant and lowering of the net micellar charge. It was demonstrated that highly viscous fluids containing mixed anionic/cationic wormlike micelles are highly responsive to oil due to its solubilization inside the micellar cores, which leads to the disruption of micelles and formation of microemulsion droplets. Experimental data suggest that solubilization of oil proceeds differently in the case of mixed anionic/cationic micelles in the absence of salt, and anionic micelles of the same surfactant in the presence of KCl.
-
NASA Astrophysics Data System (ADS)
Ghosh, Uddipta; Mandal, Shubhadeep; Chakraborty, Suman
2017-06-01
Here we attempt to solve the fully coupled Poisson-Nernst-Planck-Navier-Stokes equations, to ascertain the influence of finite electric double layer (EDL) thickness on coupled charge and fluid dynamics over patterned charged surfaces. We go beyond the well-studied "weak-field" limit and obtain numerical solutions for a wide range of EDL thicknesses, applied electric field strengths, and the surface potentials. Asymptotic solutions to the coupled system are also derived using a combination of singular and regular perturbation, for thin EDLs and low surface potential, and good agreement between the two solutions is observed. Counterintuitively to common arguments, our analysis reveals that finite EDL thickness may either increase or decrease the "free-stream velocity" (equivalent to net throughput), depending on the strength of the applied electric field. We also unveil a critical EDL thickness for which the effect of finite EDL thickness on the free-stream velocity is the most prominent. Finally, we demonstrate that increasing the surface potential and the applied field tends to influence the overall flow patterns in the contrasting manners. These results may be of profound importance in developing a comprehensive theoretical basis for designing electro-osmotically actuated microfluidic mixtures.
-
Charges and Fields in a Current-Carrying Wire
ERIC Educational Resources Information Center
Redzic, Dragan V.
2012-01-01
Charges and fields in a straight, infinite, cylindrical wire carrying a steady current are determined in the rest frames of ions and electrons, starting from the standard assumption that the net charge per unit length is zero in the lattice frame and taking into account a self-induced pinch effect. The analysis presented illustrates the mutual…
-
NASA Astrophysics Data System (ADS)
Hirae, Sadao; Kohno, Motohiro; Okada, Hiroshi; Matsubara, Hideaki; Nakatani, Ikuyoshi; Kusuda, Tatsufumi; Sakai, Takamasa
1994-04-01
This paper describes a novel approach to the quantitative characterization of semiconductor surface charging caused by plasma exposures and ion implantations. The problems in conventional evaluation of charging are also discussed. Following the discussions above, the necessity of unified criteria is suggested for efficient development of systems or processes without charging damage. Hence, the charging saturation voltage between a top oxide surface and substrate, V s, and the charging density per unit area per second, ρ0, should be taken as criteria of charging behavior, which effectively represent the charging characteristics of both processes. The unified criteria can be obtained from the exposure time dependence of a net charging density on the thick field oxide. In order to determine V s and ρ0, the analysis using the C-V curve measured in a noncontact method with the metal-air-insulator-semiconductor (MAIS) technique is employed. The total space-charge density in oxide and its centroid can be determined at the same time by analyzing the flat-band voltage (V fb) of the MAIS capacitor as a function of the air gap. The net charge density can be obtained by analyzing the difference between the total space-charge density in oxide before and after charging. Finally, it is shown that charge damage of the large area metal-oxide-semiconductor (MOS) capacitor can be estimated from both V s and ρ0 which are obtained from results for a thick field oxide implanted with As+ and exposed to oxygen plasma.
-
Comparison of house spraying and insecticide-treated nets for malaria control.
Curtis, C. F.; Mnzava, A. E.
2000-01-01
The efficacies of using residual house spraying and insecticide-treated nets against malaria vectors are compared, using data from six recent comparisons in Africa, Asia and Melanesia. By all the entomological and malariological criteria recorded, pyrethroid-treated nets were at least as efficacious as house spraying with dichlorodiphenyltrichloroethane (DDT), malathion or a pyrethroid. However, when data from carefully monitored house spraying projects carried out between the 1950s and 1970s at Pare-Taveta and Zanzibar (United Republic of Tanzania), Kisumu (Kenya) and Garki (Nigeria) are compared with recent insecticide-treated net trials with apparently similar vector populations, the results with the insecticide-treated nets were much less impressive. Possible explanations include the longer duration of most of the earlier spraying projects and the use of non-irritant insecticides. Non-irritant insecticides may yield higher mosquito mortalities than pyrethroids, which tend to make insects leave the site of treatment (i.e. are excito-repellent). Comparative tests with non-irritant insecticides, including their use on nets, are advocated. The relative costs and sustainability of spraying and of insecticide-treated net operations are briefly reviewed for villages in endemic and epidemic situations and in camps for displaced populations. The importance of high population coverage is emphasized, and the advantages of providing treatment free of charge, rather than charging individuals, are pointed out. PMID:11196486
-
Emergency general surgery outcomes at safety net hospitals.
Shahan, Charles Patrick; Bell, Teresa; Paulus, Elena; Zarzaur, Ben L
2015-06-01
The United States hospital safety net is defined by the Agency for Healthcare Research and Quality as the top decile of hospitals, which see the greatest proportion of uninsured patients. These hospitals provide important access to health care for uninsured patients but are commonly believed to have worse outcomes. The aim of this study was to compare the outcomes of emergency general surgery procedures performed at safety net and nonsafety net hospitals. The Healthcare Cost and Utilization Project Nationwide Inpatient Sample from 2008-2010 was used to create a cohort of inpatients who underwent emergency appendectomy, cholecystectomy, or herniorrhaphy. Outcomes measured included length of stay, charge, cost, death in hospital, complications, and failure to rescue (FTR). Univariate and logistic regression analysis was performed to associate variables with outcomes. A total of 187,913 emergency general surgery cases were identified, 11.5% of which were performed at safety net hospitals. The safety net cohort had increased length of stay but lower mean charge and cost. Age, comorbidity score, black race, male gender, and Medicaid and Medicare insurance were associated with mortality, complication, and FTR. Lower socioeconomic status was associated with mortality and complication. Safety net status was positively associated with complication but not mortality or FTR. Safety net hospitals had higher complication rates but no difference in FTR or mortality. This may mean that the hospitals are able to effectively recognize and treat patient complications and do so without increased cost. Copyright © 2015 Elsevier Inc. All rights reserved.
-
Tovar, Glomen
2018-01-01
A software to calculate the net charge and to predict the isoelectric point (pI) of a polypeptide is developed in this work using the graphical programming language LabVIEW. Through this instrument the net charges of the ionizable residues of the polypeptide chains of the proteins are calculated at different pH values, tabulated, pI is predicted and an Excel (-xls) type file is generated. In this work, the experimental values of the pIs (pI) of different proteins are compared with the values of the pIs (pI) calculated graphically, achieving a correlation coefficient (R) of 0.934746 which represents a good reliability for a p < 0.01. In this way the generated program can constitute an instrument applicable in the laboratory, facilitating the calculation to graduate students and junior researchers. © 2017 by The International Union of Biochemistry and Molecular Biology, 46(1):39-46, 2018. © 2017 The International Union of Biochemistry and Molecular Biology.
-
17 CFR 240.16a-1 - Definition of terms.
Code of Federal Regulations, 2014 CFR
2014-04-01
..., investment adviser, investment manager, trustee or person or entity performing a similar function; provided... when payable, is calculated based upon net capital gains and/or net capital appreciation generated from... issuer in charge of a principal business unit, division or function (such as sales, administration or...
-
17 CFR 240.16a-1 - Definition of terms.
Code of Federal Regulations, 2013 CFR
2013-04-01
..., investment adviser, investment manager, trustee or person or entity performing a similar function; provided... when payable, is calculated based upon net capital gains and/or net capital appreciation generated from... issuer in charge of a principal business unit, division or function (such as sales, administration or...
-
Ordinioha, Best
2012-01-01
Insecticide-treated bed net (ITN) is currently distributed free of charge to vulnerable groups in Nigeria, for malaria control. Consistent use of the nets is required for maximum effectiveness; but studies indicate that the nets are often jettisoned in periods of low mosquito activity and high night time temperature. The objective of this study has been to assess the use of mass distributed nets in a semi-urban community in Rivers State, south-south Nigeria, during the late dry season, when mosquito activity is at the lowest in the community. The study was carried out in Ishiodu - Emohua, using a cross-sectional study design. The data was collected using a structured, interviewer-administered questionnaire, administered to female head of households in the community, with under-five children. A total of 170 respondents were studied; they had an average age of 34.3 ± 7.6 years, most were married (86.5%), and had secondary school education (68.2%). All the households owned at least one ITN, and an average of 1.7 nets, with 75.3% of the households owning two or more ITNs. Almost all the nets (99.4%) were obtained free of charge. Of the 170 households that received the nets, 71.8% had hanged the nets as at the time of the survey; 83.6% of these hanged the nets over a bed, while 10.7% used the nets as window curtain. Of the 102 ITNs that were properly deployed, only 27.5% were occupied the night before the survey, by an average of 2.5 persons, mainly under-five children (37.7%). The distribution of free ITNs has resulted in universal household ownership, but the use of the nets is still very poor. Proper health education is required to encourage the consistent use of the nets, even in hot night, with low mosquito activity.
-
Daily, Michael D; Baer, Marcel D; Mundy, Christopher J
2016-03-10
The description of peptides and the use of molecular dynamics simulations to refine structures and investigate the dynamics on an atomistic scale are well developed. Through a consensus in this community over multiple decades, parameters were developed for molecular interactions that only require the sequence of amino-acids and an initial guess for the three-dimensional structure. The recent discovery of peptoids will require a retooling of the currently available interaction potentials in order to have the same level of confidence in the predicted structures and pathways as there is presently in the peptide counterparts. Here we present modeling of peptoids using a combination of ab initio molecular dynamics (AIMD) and atomistic resolution classical force field (FF) to span the relevant time and length scales. To properly account for the dominant forces that stabilize ordered structures of peptoids, namely steric-, electrostatic, and hydrophobic interactions mediated through side chain-side chain interactions in the FF model, those have to be first mapped out using high fidelity atomistic representations. A key feature here is not only to use gas phase quantum chemistry tools, but also account for solvation effects in the condensed phase through AIMD. One major challenge is to elucidate ion binding to charged or polar regions of the peptoid and its concomitant role in the creation of local order. Here, similar to proteins, a specific ion effect is observed suggesting that both the net charge and the precise chemical nature of the ion will need to be described.
-
NASA Astrophysics Data System (ADS)
Mieloch, Adam A.; Krecisz, Monika; Rybka, Jakub D.; Strugała, Aleksander; Krupiński, Michał; Urbanowicz, Anna; Kozak, Maciej; Skalski, Bohdan; Figlerowicz, Marek; Giersig, Michael
2018-03-01
Virus-like particles (VLPs) have sparked a great interest in the field of nanobiotechnology and nanomedicine. The introduction of superparamagnetic nanoparticles (SPIONs) as a core, provides potential use of VLPs in the hyperthermia therapy, MRI contrast agents and magnetically-powered delivery agents. Magnetite NPs also provide a significant improvement in terms of VLPs stability. Moreover employing viral structural proteins as self-assembling units has opened a new paths for targeted therapy, drug delivery systems, vaccines design, and many more. In many cases, the self-assembly of a virus strongly depends on electrostatic interactions between positively charged groups of the capsid proteins and negatively charged nucleic acid. This phenomenon imposes the negative net charge as a key requirement for the core nanoparticle. In our experiments, Brome mosaic virus (BMV) capsid proteins isolated from infected plants Hordeum vulgare were used. Superparamagnetic iron oxide nanoparticles (Fe3O4) with 15 nm in diameter were synthesized by thermal decomposition and functionalized with COOH-PEG-PL polymer or dihexadecylphosphate (DHP) in order to provide water solubility and negative charge required for the assembly. Nanoparticles were characterized by Transmission Electron Microscopy (TEM), Dynamic Light Scattering (DLS), Zeta Potential, Fourier Transformed Infrared Spectroscopy (FTIR) and Superconducting Quantum Interference Device (SQUID) magnetometry. TEM and DLS study were conducted to verify VLPs creation. This study demonstrates that the increase of negative surface charge is not a sufficient factor determining successful assembly. Additional steric interactions provided by longer ligands are crucial for the assembly of BMV SPION VLPs and may enhance the colloidal stability.
-
DOE Office of Scientific and Technical Information (OSTI.GOV)
Wang, Lijuan; Gonder, Jeff; Burton, Evan
This study evaluates the costs and benefits associated with the use of a plug-in hybrid electric bus and determines the cost effectiveness relative to a conventional bus and a hybrid electric bus. A sensitivity sweep analysis was performed over a number of a different battery sizes, charging powers, and charging stations. The net present value was calculated for each vehicle design and provided the basis for the design evaluation. In all cases, given present day economic assumptions, the conventional bus achieved the lowest net present value while the optimal plug-in hybrid electric bus scenario reached lower lifetime costs than themore » hybrid electric bus. The study also performed parameter sensitivity analysis under low market potential assumptions and high market potential assumptions. The net present value of plug-in hybrid electric bus is close to that of conventional bus.« less
-
Dynamic response of the thermometric net radiometer
J. D. Wilson; W. J. Massman; G. E. Swaters
2009-01-01
We computed the dynamic response of an idealized thermometric net radiometer, when driven by an oscillating net longwave radiation intended roughly to simulate rapid fluctuations of the radiative environment such as might be expected during field use of such devices. The study was motivated by curiosity as to whether non-linearity of the surface boundary conditions...
-
NASA Astrophysics Data System (ADS)
Kashir, Babak; Perri, Anthony; Yarin, Alexander L.; Mashayek, Farzad
2017-11-01
The charging of leaky dielectric liquids inside an electrostatic atomizer is studied numerically by developed codes based on OpenFOAM platform. Faradaic reactions are taken into account as the electrification mechanism. The impact of ionic finite size (steric terms) in high voltages is also investigated. The fundamental electrohydrodynamic understanding of the charging mechanism is aimed in the present work where the creation of polarized near-electrode layer and the movement of charges due to hydrodynamic flow are studied in conjunction with the solution of the Navier-Stokes equations. The case of a micro channel electrohydrodynamic flow subjected to two electrodes of the opposite polarity is considered as an example, with the goal to predict the resulting net charge at the exit. Even though the electrodes constitute a small portion of the channel wall, otherwise insulated, it is indicated that the channel length plays a dominant role in the discharging net charge. The ionic fluxes at the electrode surfaces are accounted through the Frumkin-Butler-Volmer relation found from the concurrent in-house experimental investigations. This projects was supported by National science Foundation (NSF) GOALI Grant CBET-1505276.
-
Skepö, Marie; Linse, Per; Arnebrant, Thomas
2006-06-22
Structural properties of the acidic proline rich protein PRP-1 of salivary origin in bulk solution and adsorbed onto a negatively charged surface have been studied by Monte Carlo simulations. A simple model system with focus on electrostatic interactions and short-ranged attractions among the uncharged amino acids has been used. In addition to PRP-1, some mutants were considered to assess the role of the interactions in the systems. Contrary to polyelectrolytes, the protein has a compact structure in salt-free bulk solutions, whereas at high salt concentration the protein becomes more extended. The protein adsorbs to a negatively charged surface, although its net charge is negative. The adsorbed protein displays an extended structure, which becomes more compact upon addition of salt. Hence, the conformational response upon salt addition in the adsorbed state is the opposite as compared to that in bulk solution. The conformational behavior of PRP-1 in bulk solution and at charged surfaces as well as its propensity to adsorb to surfaces with the same net charge are rationalized by the block polyampholytic character of the protein. The presence of a triad of positively charged amino acids in the C-terminal was found to be important for the adsorption of the protein.
-
Fedyukina, Daria V.; Jennaro, Theodore S.; Cavagnero, Silvia
2014-01-01
Ribosomes are large and highly charged macromolecular complexes consisting of RNA and proteins. Here, we address the electrostatic and nonpolar properties of ribosomal proteins that are important for ribosome assembly and interaction with other cellular components and may influence protein folding on the ribosome. We examined 50 S ribosomal subunits from 10 species and found a clear distinction between the net charge of ribosomal proteins from halophilic and non-halophilic organisms. We found that ∼67% ribosomal proteins from halophiles are negatively charged, whereas only up to ∼15% of ribosomal proteins from non-halophiles share this property. Conversely, hydrophobicity tends to be lower for ribosomal proteins from halophiles than for the corresponding proteins from non-halophiles. Importantly, the surface electrostatic potential of ribosomal proteins from all organisms, especially halophiles, has distinct positive and negative regions across all the examined species. Positively and negatively charged residues of ribosomal proteins tend to be clustered in buried and solvent-exposed regions, respectively. Hence, the majority of ribosomal proteins is characterized by a significant degree of intramolecular charge segregation, regardless of the organism of origin. This key property enables the ribosome to accommodate proteins within its complex scaffold regardless of their overall net charge. PMID:24398678
-
The heating and acceleration actions of the solar plasma wave by QFT
NASA Astrophysics Data System (ADS)
Chen, Shao-Guang
I deduce the new gravitational formula from the variance in mass of QFT and GR (H05-0029-08, E15-0039 -08, E14-0032-08, D31-0054-10) in the partial differential: f (QFT) = f (GR) = delta∂ (m v)/delta∂ t = f _{P} + f _{C} , f _{P} = m delta∂ v / delta∂ t = - ( G m M /r (2) ) r / r, f _{C} = v delta∂ m / delta∂ t = - ( G mM / r (2) ) v / c (1), f (QFT) is the quasi-Casimir pressure of net virtual neutrinos nuν _{0} flux (after counteract contrary direction nuν _{0}). f (GR) is equivalent to Einstein’s equation as a new version of GR. GR can be inferred from Eq.(1) thereby from QFT, but QFT cannot be inferred from Eq.(1) or GR. f (QFT) is essential but f (GR) is phenomenological. Eq.(1) is obtained just by to absorb the essence of corpuscule collided gravitation origin ism proposed by Fatio in 1690 and 1920 Majorana’s experiment concept about gravitational shield effect again fuse with QFT. Its core content is that the gravity produced by particles collide cannot linear addition, i.e., Eq.(1) with the adding nonlinearity caused by the variable mass to replace the nonlinearity of Einstein’s equation and the nonlinear gravitation problems can be solved using the classical gradual approximation of alone f _{P} and alone f _{C}. Such as the calculation of advance of the perihelion of QFT, let the gravitational potential U = - G M /r which is just the distribution density of net nuν _{0} flux. From SR we again get Eq.(1): f (QFT) = f _{P} + f _{C}, f _{P} = - m ( delta∂ U / delta∂ r) r / r, f _{C} = - m ( delta∂U / delta∂ r) v / c , U = (1 - betaβ (2) )V, V is the Newtonian gravitational potential. f_{ P} correspond the change rate of three-dimensional momentum p, f_{C} correspond the change rate of fourth dimensional momentum i m c which show directly as a dissipative force of mass change. In my paper ‘To cross the great gap between the modern physics and classic physics, China Science &Technology Overview 129 85-91(2011)’ with the measuring value of one-way velocity of light (H05-0006-08) to replace the infinity value of light speed measured by Galileo in 1607, thereby the mass m in NM will become variable m. Or else, the energy of electron in accelerator should not larger than 0.51Mev which conflict with the experimental fact. According to the variable mass and the definition of force we again get Eq.(1) from NM without hypothesis, i.e., NM is generalized in which Galileo coordinates transformation and the action at a distance will be of no effect. Eq.(1) has more reliable experimental base and generalized NM may be applied to the high-speed and the microscopic conditions. Because of the result of a test of GR with use of a hydrogen-maser frequency standard in a spacecraft launched nearly vertically upward to 10000 km (R. F. C. Vessot et.al., Phys. Rev. Lett. 45, 2081 (1980)), the isotropy of one-way velocity of light had been validated at the 1*10 (-10) level (D2.4-0030-12, H0.1-0009-12, H0.2-0008-12). Again from the Lorentz transformation (H01-0006-08) and the uncertainty principle (H05-0036-10) deduced from the metrical results of Doppler effects, SR and QM, thereby QFT and GR, all become the inferential theorems from generalized NM. Eq.(1) is as a bridge to join the modern physics and classical physics. In my paper ‘Basal electric and magnetic fields of celestial bodies come from positive-negative charge separation caused by gravitation of quasi-Casimir pressure in weak interaction’ (D31-0054-10): According to QFT the gravitation is the statistic average pressure collided by net virtual neutrinos nuν _{0} flux, the net nuν _{0} flux can press a part freedom electrons in plasma of ionosphere into the surface of celestial bodies, the static electric force of redundant positive ions prevents electrons further falling and till reach the equilibrium of stable spatial charge distribution, which is just the cause of the geomagnetic field and the geo-electric field. In the solar surface plasma add the negative charge from ionosphere electrons again rotate, thereby come into being the solar basal magnetic field. The solar surface plasma with additional electrons get the dynamic balance between the upwards force of stable positive charge distribution in the solar upside gas and the downwards force of the vacuum net nuν _{0} flux pressure (solar gravity). When the Jupiter enter into the connecting line of Sun and the center of Galaxy, the pressure (solar gravity) observed from earth will weaken because of the Jupiter stop (shield) the most net nuν _{0} flux which shoot to Sun from the center of Galaxy. The dynamic balance of forces on the solar surface plasma at once is broken and the plasma will upwards eject as the solar wind with redundant negative charge, at the same time, the solar surface remain a cavity as a sunspot whorl with the positive charge relative to around plasma. The whorl caused by that the reaction of plasma eject front and upwards with the different velocity at different latitude of solar rotation, leads to the cavity around in the downwards and backwards helix movement. The solar rotation more slow, when the cavity is filled by around plasma in the reverse turn direction and return to small negative charge, the Jupiter at front had been produced a new cavity. Thereby we had observe the sunspot pair with different directions whorl and different magnetic polarity. Jupiter possess half mass of all planets in solar system, its action to stop net nuν _{0} flux is primary, then Jupiter’s period of 11.8 sidereal years accord basically with the period of sunspot eruptions. The negative electric solar plasma upwards eject into the positive electric ionosphere, the upwards force will decrease and the downwards net nuν_{0} flux pressure again to be large than the upwards force, it makes the solar plasma again downwards and ceaselessly up-down vibrating. At the same time, in the solar magnetic field the positive - negative charge of the outflow solar plasma will left-right separate by Lorentz force and by the feedback mechanism of Lorentz force the positive - negative charge will left-right vibrate. The plasma on the move will accompany with up-down and left-right vibrating and become the wave. Though the frequent of the plasma wave is not high, but its heating and acceleration actions will be not less then that of the microwave and laser because of its mass and energy far large then that of the microwave and laser.
-
Perpendicular diffusion of a dilute beam of charged particles in the PK-4 dusty plasma
NASA Astrophysics Data System (ADS)
Liu, Bin; Goree, John
2015-09-01
We study the random walk of a dilute beam of projectile dust particles that drift through a target dusty plasma. This random walk is a diffusion that occurs mainly due to Coulomb collisions with target particles that have a different size. In the direction parallel to the drift, projectiles exhibit mobility-limited motion with a constant average velocity. We use a 3D molecular dynamics (MD) simulation of the dust particle motion to determine the diffusion and mobility coefficients for the dilute beam. The dust particles are assumed to interact with a shielded Coulomb repulsion. They also experience gas drag. The beam particles are driven by a prescribed net force that is not applied to the target particles; in the experiments this net force is due to an imbalance of the electric and ion drag forces. This simulation is motivated by microgravity experiments, with the expectation that the scattering of projectiles studied here will be observed in upcoming PK-4 experiments on the International Space Station. Supported by NASA and DOE.
-
Superoxide dismutase 1 is positively selected to minimize protein aggregation in great apes.
Dasmeh, Pouria; Kepp, Kasper P
2017-08-01
Positive (adaptive) selection has recently been implied in human superoxide dismutase 1 (SOD1), a highly abundant antioxidant protein with energy signaling and antiaging functions, one of very few examples of direct selection on a human protein product (exon); the molecular drivers of this selection are unknown. We mapped 30 extant SOD1 sequences to the recently established mammalian species tree and inferred ancestors, key substitutions, and signatures of selection during the protein's evolution. We detected elevated substitution rates leading to great apes (Hominidae) at ~1 per 2 million years, significantly higher than in other primates and rodents, although these paradoxically generally evolve much faster. The high evolutionary rate was partly due to relaxation of some selection pressures and partly to distinct positive selection of SOD1 in great apes. We then show that higher stability and net charge and changes at the dimer interface were selectively introduced upon separation from old world monkeys and lesser apes (gibbons). Consequently, human, chimpanzee and gorilla SOD1s have a net charge of -6 at physiological pH, whereas the closely related gibbons and macaques have -3. These features consistently point towards selection against the malicious aggregation effects of elevated SOD1 levels in long-living great apes. The findings mirror the impact of human SOD1 mutations that reduce net charge and/or stability and cause ALS, a motor neuron disease characterized by oxidative stress and SOD1 aggregates and triggered by aging. Our study thus marks an example of direct selection for a particular chemical phenotype (high net charge and stability) in a single human protein with possible implications for the evolution of aging.
-
The surface charge of trypanosomatids.
Souto-Padrón, Thaïs
2002-12-01
The surface charge of trypanosomatids was evaluated by means of the binding of cationic particles, as visualized by electron microscopy and by direct measurements of the electrophoretic mobility of cells. The results obtained indicate that most of the trypanosomatids exhibit a negatively charged surface whose value is species specific and varies according to the developmental stages. Sialic acids associated with glycoproteins, glycolipids and phosphate groups are the major components responsible for the net negative surface charge of the trypanosomatids.
-
Statistical fluctuations as the origin of nontopological solitons
NASA Technical Reports Server (NTRS)
Griest, Kim; Kolb, Edward W.; Masarotti, Alessandro
1989-01-01
Nontopological solitons can be formed during a phase transition in the early universe as long as some net charge can be trapped in regions of false vacuum. It has been previously suggested that a particle-antiparticle asymmetry would provide a source for such trapped charge. It is pointed out that, for the model and parameters considered, statistical fluctuations provide a much larger concentration of charge, and are therefore, the dominant source of charge fluctuations in solitogenesis.
-
Weis, Allison; Michalek, Jeremy J; Jaramillo, Paulina; Lueken, Roger
2015-05-05
We develop a unit commitment and economic dispatch model to estimate the operation costs and the air emissions externality costs attributable to new electric vehicle electricity demand under controlled vs uncontrolled charging schemes. We focus our analysis on the PJM Interconnection and use scenarios that characterize (1) the most recent power plant fleet for which sufficient data are available, (2) a hypothetical 2018 power plant fleet that reflects upcoming plant retirements, and (3) the 2018 fleet with increased wind capacity. We find that controlled electric vehicle charging can reduce associated generation costs by 23%-34% in part by shifting loads to lower-cost, higher-emitting coal plants. This shift results in increased externality costs of health and environmental damages from increased air pollution. On balance, we find that controlled charging of electric vehicles produces negative net social benefits in the recent PJM grid but could have positive net social benefits in a future grid with sufficient coal retirements and wind penetration.
-
Universal Charge-Radius Relation for Subatomic and Astrophysical Compact Objects
DOE Office of Scientific and Technical Information (OSTI.GOV)
Madsen, Jes
2008-04-18
Electron-positron pair creation in supercritical electric fields limits the net charge of any static, spherical object, such as superheavy nuclei, strangelets, and Q balls, or compact stars like neutron stars, quark stars, and black holes. For radii between 4x10{sup 2} and 10{sup 4} fm the upper bound on the net charge is given by the universal relation Z=0.71R{sub fm}, and for larger radii (measured in femtometers or kilometers) Z=7x10{sup -5}R{sub fm}{sup 2}=7x10{sup 31}R{sub km}{sup 2}. For objects with nuclear density the relation corresponds to Z{approx_equal}0.7A{sup 1/3} (10{sup 8}
-
NASA Astrophysics Data System (ADS)
Jahanianl, Nahid; Aram, Majid; Morshedian, Nader; Mehramiz, Ahmad
2018-03-01
In this report, the distribution of and deviation in the electric field were investigated in the active medium of a TE CO2 laser. The variation in the electric field is due to injection of net electron and proton charges as a plasma generator. The charged-particles beam density is assumed to be Gaussian. The electric potential and electric field distribution were simulated by solving Poisson’s equation using the SOR numerical method. The minimum deviation of the electric field obtained was about 2.2% and 6% for the electrons and protons beams, respectively, for a charged-particles beam-density of 106 cm-3. This result was obtained for a system geometry ensuring a mean-free-path of the particles beam of 15 mm. It was also found that the field deviation increases for a the mean-free-path smaller than that or larger than 25 mm. Moreover, the electric field deviation decreases when the electrons beam density exceeds 106 cm-3.
-
Oh, J E; Lee, K H
2000-01-01
The incorporation of a reduced amide bond, psi(CH(2)NH), into peptide results in an increase in the net positive charge and the perturbation of alpha-helical structure. By using this characteristic of the reduced amide bond, we designed and synthesized novel pseudopeptides containing reduced amide bonds, which had a great selectivity between bacterial and mammalian cells. A structure-activity relationship study on pseudopeptides indicated that the decrease in alpha-helicity and the increase in net positive charge in the backbone, caused by the incorporation of a reduced amide bond into the peptide, both contributed to an improvement in the selectivity between lipid membranes with various surface charges. However, activity results in vitro indicated that a perturbation of alpha-helical structure rather than an increase in net positive charge in the backbone is more important in the selectivity between bacterial and mammalian cells. The present result revealed that the backbone of membrane-active peptides were important not only in maintaining the secondary structure for the interactions with lipid membranes but also in direct interactions with lipid membranes. The present study showed the unique function of a reduced amide bond in cytolytic peptides and a direction for developing novel anti-bacterial agents from cytolytic peptides that act on the lipid membrane of micro-organisms. PMID:11104671
-
NASA Astrophysics Data System (ADS)
Hedhili, M. N.; Parenteau, L.; Huels, M. A.; Azria, R.; Tronc, M.; Sanche, L.
1997-11-01
We report condensed phase measurements of kinetic energy (Ek) distributions of O-, produced by dissociative electron attachment (DEA) at 6 eV incident electron energy; they are obtained under identical experimental conditions from submonolayer quantities of 16O2 deposited on disordered multilayer substrates of 18O2, Ar, Kr, Xe, CH4, and C2H6, all condensed at 20 K on polycrystalline platinum (Pt). The results suggest that the desorption dynamics of O- DEA fragments is, in part, determined by large angle elastic scattering of O- prior to desorption, as well as the net image charge potential (Ep) induced in the condensed dielectric solid and the Pt metal. The measurements also indicate that, particularly at small Kr substrate thicknesses, the Ep may not necessarily be uniform across the surface, but may fluctuate due to surface roughness. Thus, in addition to energy losses in the substrate prior to, and during, DEA, these effects may influence the dissociation dynamics of the O2- resonance itself, as well as the desorption of the DEA O- fragment.
-
Measurement of net electric charge and dipole moment of dust aggregates in a complex plasma.
Yousefi, Razieh; Davis, Allen B; Carmona-Reyes, Jorge; Matthews, Lorin S; Hyde, Truell W
2014-09-01
Understanding the agglomeration of dust particles in complex plasmas requires knowledge of basic properties such as the net electrostatic charge and dipole moment of the dust. In this study, dust aggregates are formed from gold-coated mono-disperse spherical melamine-formaldehyde monomers in a radiofrequency (rf) argon discharge plasma. The behavior of observed dust aggregates is analyzed both by studying the particle trajectories and by employing computer models examining three-dimensional structures of aggregates and their interactions and rotations as induced by torques arising from their dipole moments. These allow the basic characteristics of the dust aggregates, such as the electrostatic charge and dipole moment, as well as the external electric field, to be determined. It is shown that the experimental results support the predicted values from computer models for aggregates in these environments.
-
Yang, Ming; Zhang, Chunye; Zhang, Michael Z; Zhang, Shuping
2017-02-23
Avian β-defensins (AvBD) possess broad-spectrum antimicrobial, LPS neutralizing and chemotactic properties. AvBD-12 is a chemoattractant for avian immune cells and mammalian dendritic cells (JAWSII) - a unique feature that is relevant to the applications of AvBDs as chemotherapeutic agents in mammalian hosts. To identify the structural components essential to various biological functions, we have designed and evaluated seven AvBD analogues. In the first group of analogues, the three conserved disulfide bridges were eliminated by replacing cysteines with alanine and serine residues, peptide hydrophobicity and charge were increased by changing negatively charged amino acid residues to hydrophobic (AvBD-12A1) or positively charged residues (AvBD-12A2 and AvBD-12A3). All three analogues in this group showed improved antimicrobial activity, though AvBD-12A3, with a net positive charge of +9, hydrophobicity of 40% and a predicted CCR2 binding domain, was the most potent antimicrobial peptide. AvBD-12A3 also retained more than 50% of wild type chemotactic activity. In the second group of analogues (AvBD-12A4 to AvBD-12A6), one to three disulfide bridges were removed via substitution of cysteines with isosteric amino acids. Their antimicrobial activity was compromised and chemotactic activity abolished. The third type of analogue was a hybrid that had the backbone of AvBD-12 and positively charged amino acid residues AvBD-6. The antimicrobial and chemotactic activities of the hybrid resembled that of AvBD-6 and AvBD-12, respectively. While the net positive charge and charge distribution have a dominating effect on the antimicrobial potency of AvBDs, the three conserved disulfide bridges are essential to the chemotactic property and the maximum antimicrobial activity. Analogue AvBD-12A3 with a high net positive charge, a moderate degree of hydrophobicity and a CCR2-binding domain can serve as a template for the design of novel antimicrobial peptides with chemotactic property and salt resistance.
-
Dry Sintered Metal Coating of Halloysite Nanotubes
Nicholson, James C.; Weisman, Jeffery A.; Boyer, Christen J.; ...
2016-09-19
Halloysite nanotubes (HNTs) are a naturally-occurring aluminosilicate whose dimensions measure microns in length and tens of nanometers in diameter. Bonding defects between the alumina and silica lead to net negative and positive charges on the exterior and interior lumen, respectively. HNTs have been shown to enhance the material properties of polymer matrices and enable the sustained release of loaded chemicals, drugs, and growth factors. Due to the net charges, these nanotubes can also be readily coated in layered-depositions using the HNT exterior lumen’s net negative charge as the basis for assembly. These coatings are primarily done through wet chemical processes,more » the majority of which are limited in their use of desired chemicals, due to the polarity of the halloysite. Furthermore, this restriction in the type of chemicals used often requires the use of more toxic chemicals in place of greener options, and typically necessitates the use of a significantly longer chemical process to achieve the desired coating. In this study, we show that HNTs can be coated with metal acetylacetonates—compounds primarily employed in the synthesis of nanoparticles, as metal catalysts, and as NMR shift reagents—through a dry sintering process. This method was capable of thermally decaying the metal acetylacetonate, resulting in a free positively-charged metal ion that readily bonded to the negatively-charged HNT exterior, resulting in metallic coatings forming on the HNT surface. Our coating method may enable greater deposition of coated material onto these nanotubes as required for a desired application. Moreover, the use of chemical processes using toxic chemicals is not required, thus eliminating exposure« less
-
DOE Office of Scientific and Technical Information (OSTI.GOV)
Nicholson, James C.; Weisman, Jeffery A.; Boyer, Christen J.
Halloysite nanotubes (HNTs) are a naturally-occurring aluminosilicate whose dimensions measure microns in length and tens of nanometers in diameter. Bonding defects between the alumina and silica lead to net negative and positive charges on the exterior and interior lumen, respectively. HNTs have been shown to enhance the material properties of polymer matrices and enable the sustained release of loaded chemicals, drugs, and growth factors. Due to the net charges, these nanotubes can also be readily coated in layered-depositions using the HNT exterior lumen’s net negative charge as the basis for assembly. These coatings are primarily done through wet chemical processes,more » the majority of which are limited in their use of desired chemicals, due to the polarity of the halloysite. Furthermore, this restriction in the type of chemicals used often requires the use of more toxic chemicals in place of greener options, and typically necessitates the use of a significantly longer chemical process to achieve the desired coating. In this study, we show that HNTs can be coated with metal acetylacetonates—compounds primarily employed in the synthesis of nanoparticles, as metal catalysts, and as NMR shift reagents—through a dry sintering process. This method was capable of thermally decaying the metal acetylacetonate, resulting in a free positively-charged metal ion that readily bonded to the negatively-charged HNT exterior, resulting in metallic coatings forming on the HNT surface. Our coating method may enable greater deposition of coated material onto these nanotubes as required for a desired application. Moreover, the use of chemical processes using toxic chemicals is not required, thus eliminating exposure« less
-
Functionally charged nanosize particles differentially activate BV2 microglia.
The effect of particle surface charge on the biological activation of immortalized mouse microglia (BV2) was examined. Nanosize (860-950 nm) spherical polystyrene microparticles (SPM) were coated with carboxyl (COOH-) or dimethyl amino (CH3)2-N- groups to give a net negative or p...
-
ERIC Educational Resources Information Center
Cawley, Robert
1978-01-01
Considers the problem of determining the force on an element of a finite length line of charge moving horizontally with extreme relativistic speed through an evacuated space above an infinite plane ideal conducting surface. (SL)
-
48 CFR 1552.232-70 - Submission of invoices.
Code of Federal Regulations, 2010 CFR
2010-10-01
... contract financing payment in accordance with the invoice preparation instructions identified as a separate... any supporting data for each work assignment as identified in the instructions. (2) The invoice or... preparation instructions. Cumulative charges represent the net sum of current charges by cost element for the...
-
DOE Office of Scientific and Technical Information (OSTI.GOV)
Wang, Lijuan; Gonder, Jeff; Burton, Evan
This study evaluates the costs and benefits associated with the use of a stationary-wireless- power-transfer-enabled plug-in hybrid electric bus and determines the cost effectiveness relative to a conventional bus and a hybrid electric bus. A sensitivity sweep was performed over many different battery sizes, charging power levels, and number/location of bus stop charging stations. The net present cost was calculated for each vehicle design and provided the basis for design evaluation. In all cases, given the assumed economic conditions, the conventional bus achieved the lowest net present cost while the optimal plug-in hybrid electric bus scenario beat out the hybridmore » electric comparison scenario. The study also performed parameter sensitivity analysis under favorable and high unfavorable market penetration assumptions. The analysis identifies fuel saving opportunities with plug-in hybrid electric bus scenarios at cumulative net present costs not too dissimilar from those for conventional buses.« less
-
Utah | Midmarket Solar Policies in the United States | Solar Research |
Credit: Net excess generation is credited at the retail rate for residential and small commercial customers; large commercial and industrial customers with demand charge may choose between valuing net cost) for residential taxpayers; $50,000 (or 10% of system cost) for commercial taxpayers. Renewable
-
NASA Astrophysics Data System (ADS)
Chen, Yanhao; Lu, Qi; Jing, Bo; Zhang, Zhiyi
2016-09-01
This paper addresses dynamic modelling and experiments on a passive vibration isolator for application in the space environment. The isolator is composed of a pretensioned plane cable net structure and a fluid damper in parallel. Firstly, the frequency response function (FRF) of a single cable is analysed according to the string theory, and the FRF synthesis method is adopted to establish a dynamic model of the plane cable net structure. Secondly, the equivalent damping coefficient of the fluid damper is analysed. Thirdly, experiments are carried out to compare the plane cable net structure, the fluid damper and the vibration isolator formed by the net and the damper, respectively. It is shown that the plane cable net structure can achieve substantial vibration attenuation but has a great amplification at its resonance frequency due to the light damping of cables. The damping effect of fluid damper is acceptable without taking the poor carrying capacity into consideration. Compared to the plane cable net structure and the fluid damper, the isolator has an acceptable resonance amplification as well as vibration attenuation.
-
NASA Astrophysics Data System (ADS)
Adare, A.; Afanasiev, S.; Aidala, C.; Ajitanand, N. N.; Akiba, Y.; Akimoto, R.; Al-Bataineh, H.; Alexander, J.; Al-Ta'Ani, H.; Angerami, A.; Aoki, K.; Apadula, N.; Aramaki, Y.; Asano, H.; Aschenauer, E. C.; Atomssa, E. T.; Averbeck, R.; Awes, T. C.; Azmoun, B.; Babintsev, V.; Bai, M.; Baksay, G.; Baksay, L.; Bannier, B.; Barish, K. N.; Bassalleck, B.; Basye, A. T.; Bathe, S.; Baublis, V.; Baumann, C.; Baumgart, S.; Bazilevsky, A.; Belikov, S.; Belmont, R.; Bennett, R.; Berdnikov, A.; Berdnikov, Y.; Bickley, A. A.; Black, D.; Blau, D. S.; Bok, J. S.; Boyle, K.; Brooks, M. L.; Bryslawskyj, J.; Buesching, H.; Bumazhnov, V.; Bunce, G.; Butsyk, S.; Camacho, C. M.; Campbell, S.; Castera, P.; Chen, C.-H.; Chi, C. Y.; Chiu, M.; Choi, I. J.; Choi, J. B.; Choi, S.; Choudhury, R. K.; Christiansen, P.; Chujo, T.; Chung, P.; Chvala, O.; Cianciolo, V.; Citron, Z.; Cole, B. A.; Connors, M.; Constantin, P.; Cronin, N.; Crossette, N.; Csanád, M.; Csörgő, T.; Dahms, T.; Dairaku, S.; Danchev, I.; Das, K.; Datta, A.; Daugherity, M. S.; David, G.; Dehmelt, K.; Denisov, A.; Deshpande, A.; Desmond, E. J.; Dharmawardane, K. V.; Dietzsch, O.; Ding, L.; Dion, A.; Do, J. H.; Donadelli, M.; D'Orazio, L.; Drapier, O.; Drees, A.; Drees, K. A.; Durham, J. M.; Durum, A.; Dutta, D.; Edwards, S.; Efremenko, Y. V.; Ellinghaus, F.; Engelmore, T.; Enokizono, A.; En'yo, H.; Esumi, S.; Eyser, K. O.; Fadem, B.; Fields, D. E.; Finger, M.; Finger, M.; Fleuret, F.; Fokin, S. L.; Fraenkel, Z.; Frantz, J. E.; Franz, A.; Frawley, A. D.; Fujiwara, K.; Fukao, Y.; Fusayasu, T.; Gainey, K.; Gal, C.; Garg, P.; Garishvili, A.; Garishvili, I.; Giordano, F.; Glenn, A.; Gong, H.; Gong, X.; Gonin, M.; Goto, Y.; Granier de Cassagnac, R.; Grau, N.; Greene, S. V.; Grosse Perdekamp, M.; Gu, Y.; Gunji, T.; Guo, L.; Gustafsson, H.-Å.; Hachiya, T.; Haggerty, J. S.; Hahn, K. I.; Hamagaki, H.; Hamblen, J.; Han, R.; Hanks, J.; Hartouni, E. P.; Hashimoto, K.; Haslum, E.; Hayano, R.; Hayashi, S.; He, X.; Heffner, M.; Hemmick, T. K.; Hester, T.; Hill, J. C.; Hohlmann, M.; Hollis, R. S.; Holzmann, W.; Homma, K.; Hong, B.; Horaguchi, T.; Hori, Y.; Hornback, D.; Huang, S.; Ichihara, T.; Ichimiya, R.; Ide, J.; Iinuma, H.; Ikeda, Y.; Imai, K.; Imazu, Y.; Imrek, J.; Inaba, M.; Iordanova, A.; Isenhower, D.; Ishihara, M.; Isinhue, A.; Isobe, T.; Issah, M.; Isupov, A.; Ivanishchev, D.; Jacak, B. V.; Javani, M.; Jia, J.; Jiang, X.; Jin, J.; Johnson, B. M.; Joo, K. S.; Jouan, D.; Jumper, D. S.; Kajihara, F.; Kametani, S.; Kamihara, N.; Kamin, J.; Kaneti, S.; Kang, B. H.; Kang, J. H.; Kang, J. S.; Kapustinsky, J.; Karatsu, K.; Kasai, M.; Kawall, D.; Kawashima, M.; Kazantsev, A. V.; Kempel, T.; Key, J. A.; Khandai, P. K.; Khanzadeev, A.; Kijima, K. M.; Kim, B. I.; Kim, C.; Kim, D. H.; Kim, D. J.; Kim, E.; Kim, E.-J.; Kim, H. J.; Kim, K.-B.; Kim, S. H.; Kim, Y.-J.; Kim, Y. K.; Kinney, E.; Kiriluk, K.; Kiss, Á.; Kistenev, E.; Klatsky, J.; Kleinjan, D.; Kline, P.; Kochenda, L.; Komatsu, Y.; Komkov, B.; Konno, M.; Koster, J.; Kotchetkov, D.; Kotov, D.; Kozlov, A.; Král, A.; Kravitz, A.; Krizek, F.; Kunde, G. J.; Kurita, K.; Kurosawa, M.; Kwon, Y.; Kyle, G. S.; Lacey, R.; Lai, Y. S.; Lajoie, J. G.; Lebedev, A.; Lee, B.; Lee, D. M.; Lee, J.; Lee, K.; Lee, K. B.; Lee, K. S.; Lee, S. H.; Lee, S. R.; Leitch, M. J.; Leite, M. A. L.; Leitgab, M.; Leitner, E.; Lenzi, B.; Lewis, B.; Li, X.; Liebing, P.; Lim, S. H.; Linden Levy, L. A.; Liška, T.; Litvinenko, A.; Liu, H.; Liu, M. X.; Love, B.; Luechtenborg, R.; Lynch, D.; Maguire, C. F.; Makdisi, Y. I.; Makek, M.; Malakhov, A.; Malik, M. D.; Manion, A.; Manko, V. I.; Mannel, E.; Mao, Y.; Maruyama, T.; Masui, H.; Masumoto, S.; Matathias, F.; McCumber, M.; McGaughey, P. L.; McGlinchey, D.; McKinney, C.; Means, N.; Meles, A.; Mendoza, M.; Meredith, B.; Miake, Y.; Mibe, T.; Midori, J.; Mignerey, A. C.; Mikeš, P.; Miki, K.; Milov, A.; Mishra, D. K.; Mishra, M.; Mitchell, J. T.; Miyachi, Y.; Miyasaka, S.; Mohanty, A. K.; Mohapatra, S.; Moon, H. J.; Morino, Y.; Morreale, A.; Morrison, D. P.; Moskowitz, M.; Motschwiller, S.; Moukhanova, T. V.; Murakami, T.; Murata, J.; Mwai, A.; Nagae, T.; Nagamiya, S.; Nagle, J. L.; Naglis, M.; Nagy, M. I.; Nakagawa, I.; Nakamiya, Y.; Nakamura, K. R.; Nakamura, T.; Nakano, K.; Nattrass, C.; Nederlof, A.; Netrakanti, P. K.; Newby, J.; Nguyen, M.; Nihashi, M.; Niida, T.; Nouicer, R.; Novitzky, N.; Nukariya, A.; Nyanin, A. S.; Obayashi, H.; O'Brien, E.; Oda, S. X.; Ogilvie, C. A.; Oka, M.; Okada, K.; Onuki, Y.; Oskarsson, A.; Ouchida, M.; Ozawa, K.; Pak, R.; Pantuev, V.; Papavassiliou, V.; Park, B. H.; Park, I. H.; Park, J.; Park, S.; Park, S. K.; Park, W. J.; Pate, S. F.; Patel, L.; Pei, H.; Peng, J.-C.; Pereira, H.; Perepelitsa, D. V.; Peresedov, V.; Peressounko, D. Yu.; Petti, R.; Pinkenburg, C.; Pisani, R. P.; Proissl, M.; Purschke, M. L.; Purwar, A. K.; Qu, H.; Rak, J.; Rakotozafindrabe, A.; Ravinovich, I.; Read, K. F.; Reygers, K.; Reynolds, D.; Riabov, V.; Riabov, Y.; Richardson, E.; Riveli, N.; Roach, D.; Roche, G.; Rolnick, S. D.; Rosati, M.; Rosen, C. A.; Rosendahl, S. S. E.; Rosnet, P.; Rukoyatkin, P.; Ružička, P.; Ryu, M. S.; Sahlmueller, B.; Saito, N.; Sakaguchi, T.; Sakashita, K.; Sako, H.; Samsonov, V.; Sano, M.; Sano, S.; Sarsour, M.; Sato, S.; Sato, T.; Sawada, S.; Sedgwick, K.; Seele, J.; Seidl, R.; Semenov, A. Yu.; Sen, A.; Seto, R.; Sett, P.; Sharma, D.; Shein, I.; Shibata, T.-A.; Shigaki, K.; Shimomura, M.; Shoji, K.; Shukla, P.; Sickles, A.; Silva, C. L.; Silvermyr, D.; Silvestre, C.; Sim, K. S.; Singh, B. K.; Singh, C. P.; Singh, V.; Skolnik, M.; Slunečka, M.; Solano, S.; Soltz, R. A.; Sondheim, W. E.; Sorensen, S. P.; Sourikova, I. V.; Sparks, N. A.; Stankus, P. W.; Steinberg, P.; Stenlund, E.; Stepanov, M.; Ster, A.; Stoll, S. P.; Sugitate, T.; Sukhanov, A.; Sun, J.; Sziklai, J.; Takagui, E. M.; Takahara, A.; Taketani, A.; Tanabe, R.; Tanaka, Y.; Taneja, S.; Tanida, K.; Tannenbaum, M. J.; Tarafdar, S.; Taranenko, A.; Tarján, P.; Tennant, E.; Themann, H.; Thomas, T. L.; Todoroki, T.; Togawa, M.; Toia, A.; Tomášek, L.; Tomášek, M.; Torii, H.; Towell, R. S.; Tserruya, I.; Tsuchimoto, Y.; Tsuji, T.; Vale, C.; Valle, H.; van Hecke, H. W.; Vargyas, M.; Vazquez-Zambrano, E.; Veicht, A.; Velkovska, J.; Vértesi, R.; Vinogradov, A. A.; Virius, M.; Voas, B.; Vossen, A.; Vrba, V.; Vznuzdaev, E.; Wang, X. R.; Watanabe, D.; Watanabe, K.; Watanabe, Y.; Watanabe, Y. S.; Wei, F.; Wei, R.; Wessels, J.; Whitaker, S.; White, S. N.; Winter, D.; Wolin, S.; Wood, J. P.; Woody, C. L.; Wright, R. M.; Wysocki, M.; Xia, B.; Xie, W.; Yamaguchi, Y. L.; Yamaura, K.; Yang, R.; Yanovich, A.; Ying, J.; Yokkaichi, S.; You, Z.; Young, G. R.; Younus, I.; Yushmanov, I. E.; Zajc, W. A.; Zelenski, A.; Zhang, C.; Zhou, S.; Zolin, L.; Phenix Collaboration
2016-01-01
We report the measurement of cumulants (Cn,n =1 ,...,4 ) of the net-charge distributions measured within pseudorapidity (|η |<0.35 ) in Au +Au collisions at √{sNN}=7.7 -200 GeV with the PHENIX experiment at the Relativistic Heavy Ion Collider. The ratios of cumulants (e.g., C1/C2 , C3/C1 ) of the net-charge distributions, which can be related to volume independent susceptibility ratios, are studied as a function of centrality and energy. These quantities are important to understand the quantum-chromodynamics phase diagram and possible existence of a critical end point. The measured values are very well described by expectation from negative binomial distributions. We do not observe any nonmonotonic behavior in the ratios of the cumulants as a function of collision energy. The measured values of C1/C2 and C3/C1 can be directly compared to lattice quantum-chromodynamics calculations and thus allow extraction of both the chemical freeze-out temperature and the baryon chemical potential at each center-of-mass energy. The extracted baryon chemical potentials are in excellent agreement with a thermal-statistical analysis model.
-
Spatiotemporal pH dynamics in concentration polarization near ion-selective membranes.
Andersen, Mathias B; Rogers, David M; Mai, Junyu; Schudel, Benjamin; Hatch, Anson V; Rempe, Susan B; Mani, Ali
2014-07-08
We present a detailed analysis of the transient pH dynamics for a weak, buffered electrolyte subject to voltage-driven transport through an ion-selective membrane. We show that pH fronts emanate from the concentration polarization zone next to the membrane and that these propagating fronts change the pH in the system several units from its equilibrium value. The analysis is based on a 1D model using the unsteady Poisson-Nernst-Planck equations with nonequilibrium chemistry and without assumptions of electroneutrality or asymptotically thin electric double layers. Nonequilibrium chemical effects, especially for water splitting, are shown to be important for the dynamical and spatiotemporal evolution of the pH fronts. Nonetheless, the model also shows that at steady state the assumption of chemical equilibrium can still lead to good approximations of the global pH distribution. Moreover, our model shows that the transport of the hydronium ion in the extended space charge region is governed by a balance between electromigration and water self-ionization. On the basis of this observation, we present a simple model showing that the net flux of the hydronium ion is proportional to the length of the extended space charge region and the water self-ionization rate. To demonstrate these effects in practice, we have adopted the experiment of Mai et al. (Mai, J.; Miller, H.; Hatch, A. V. Spatiotemporal Mapping of Concentration Polarization Induced pH Changes at Nanoconstrictions. ACS Nano 2012, 6, 10206) as a model problem, and by including the full chemistry and transport, we show that the present model can capture the experimentally observed pH fronts. Our model can, among other things, be used to predict and engineer pH dynamics, which can be essential to the performance of membrane-based systems for biochemical separation and analysis.
-
Lasche, G.P.
1983-09-29
The invention is a laser or particle-beam-driven fusion reactor system which takes maximum advantage of both the very short pulsed nature of the energy release of inertial confinement fusion (ICF) and the very small volumes within which the thermonuclear burn takes place. The pulsed nature of ICF permits dynamic direct energy conversion schemes such as magnetohydrodynamic (MHD) generation and magnetic flux compression; the small volumes permit very compact blanket geometries. By fully exploiting these characteristics of ICF, it is possible to design a fusion reactor with exceptionally high power density, high net electric efficiency, and low neutron-induced radioactivity. The invention includes a compact blanket design and method and apparatus for obtaining energy utilizing the compact blanket.
-
Electrostatic charge characteristics of jet nebulized aerosols.
Kwok, Philip Chi Lip; Trietsch, Sebastiaan J; Kumon, Michiko; Chan, Hak-Kim
2010-06-01
Liquid droplets can be spontaneously charged in the absence of applied electric fields by spraying. It has been shown by computational simulation that charges may influence particle deposition in the airways. The electrostatic properties of jet nebulized aerosols and their potential effects on lung deposition have hardly been studied. A modified electrical low pressure impactor (ELPI) was employed to characterize the aerosol charges generated from jet nebulized commercial products. The charge and size measurements were conducted at 50% RH and 22 degrees C with a modified ELPI. Ventolin, Bricanyl, and Atrovent were nebulized using PARI LC Plus jet nebulizers coupled to a DeVilbiss Pulmo-Aide compressor. The aerosols were sampled in 30-sec durations. The drug deposits on the impactor stages were assayed chemically using high-performance liquid chromatography (HPLC). The charges of nebulized deionized water, isotonic saline, and the three commercial products diluted with saline were also measured to analyze the contributions of the major nebule ingredients on charging. No mass assays were performed on these runs. All three commercial nebules generated net negative charges. The magnitude of the charges reduced over the period of nebulization. Ventolin and Bricanyl yielded similar charge profiles. Highly variable charges were produced from deionized water. On the other hand, nebulized saline reproducibly generated net positive charges. Diluted commercial nebules showed charge polarity inversion. The charge profiles of diluted salbutamol and terbutaline solutions resembled those of saline, while the charges from diluted ipratropium solutions fluctuated near neutrality. The charge profiles were shown to be influenced by the concentration and physicochemical properties of the drugs, as well as the history of nebulization. The drugs may have unique isoelectric concentrations in saline at which the nebulized droplets would carry near-zero charges. According to results from computational simulation models in the literature, the numbers of elementary charges per droplet estimated from the data were not high enough to potentially affect lung deposition.
-
Kenneth L. Clark; Heidi J. Renninger; Nicholas Skowronski; Michael Gallagher; Karina V.R. Schäfer
2018-01-01
Understanding processes underlying forest carbon dynamics is essential for accurately predicting the outcomes of non-stand-replacing disturbance in intermediate-age forests. We quantified net ecosystem production (NEP), aboveground net primary production (ANPP), and the dynamics of major carbon (C) pools before and during the decade following invasive insect...
-
Energy and momentum analysis of the deployment dynamics of nets in space
NASA Astrophysics Data System (ADS)
Botta, Eleonora M.; Sharf, Inna; Misra, Arun K.
2017-11-01
In this paper, the deployment dynamics of nets in space is investigated through a combination of analysis and numerical simulations. The considered net is deployed by ejecting several corner masses and thanks to momentum and energy transfer from those to the innermost threads of the net. In this study, the net is modeled with a lumped-parameter approach, and assumed to be symmetrical, subject to symmetrical initial conditions, and initially slack. The work-energy and momentum conservation principles are employed to carry out centroidal analysis of the net, by conceptually partitioning the net into a system of corner masses and the net proper and applying the aforementioned principles to the corresponding centers of mass. The analysis provides bounds on the values that the velocity of the center of mass of the corner masses and the velocity of the center of mass of the net proper can individually attain, as well as relationships between these and different energy contributions. The analytical results allow to identify key parameters characterizing the deployment dynamics of nets in space, which include the ratio between the mass of the corner masses and the total mass, the initial linear momentum, and the direction of the initial velocity vectors. Numerical tools are employed to validate and interpret further the analytical observations. Comparison of deployment results with and without initial velocity of the net proper suggests that more complete and lasting deployment can be achieved if the corner masses alone are ejected. A sensitivity study is performed for the key parameters identified from the energy/momentum analysis, and the outcome establishes that more lasting deployment and safer capture (i.e., characterized by higher traveled distance) can be achieved by employing reasonably lightweight corner masses, moderate shooting angles, and low shooting velocities. A comparison with current literature on tether-nets for space debris capture confirms overall agreement on the importance and effect of the relevant inertial and ejection parameters on the deployment dynamics.
-
Protein charge distribution in proteomes and its impact on translation
Requião, Rodrigo D.; Fernandes, Luiza; de Souza, Henrique José Araujo; Rossetto, Silvana; Domitrovic, Tatiana
2017-01-01
As proteins are synthesized, the nascent polypeptide must pass through a negatively charged exit tunnel. During this stage, positively charged stretches can interact with the ribosome walls and slow the translation. Therefore, charged polypeptides may be important factors that affect protein expression. To determine the frequency and distribution of positively and negatively charged stretches in different proteomes, the net charge was calculated for every 30 consecutive amino acid residues, which corresponds to the length of the ribosome exit tunnel. The following annotated and reviewed proteins in the UniProt database (Swiss-Prot) were analyzed: 551,705 proteins from different organisms and a total of 180 million protein segments. We observed that there were more negative than positive stretches and that super-charged positive sequences (i.e., net charges ≥ 14) were underrepresented in the proteomes. Overall, the proteins were more positively charged at their N-termini and C-termini, and this feature was present in most organisms and subcellular localizations. To investigate whether the N-terminal charges affect the elongation rates, previously published ribosomal profiling data obtained from S. cerevisiae, without translation-interfering drugs, were analyzed. We observed a nonlinear effect of the charge on the ribosome occupancy in which values ≥ +5 and ≤ -6 showed increased and reduced ribosome densities, respectively. These groups also showed different distributions across 80S monosomes and polysomes. Basic polypeptides are more common within short proteins that are translated by monosomes, whereas negative stretches are more abundant in polysome-translated proteins. These findings suggest that the nascent peptide charge impacts translation and can be one of the factors that regulate translation efficiency and protein expression. PMID:28531225
-
DOE Office of Scientific and Technical Information (OSTI.GOV)
Borreguero, Jose M.; Pincus, Philip A.; Sumpter, Bobby G.
Structure–property relationships of ionic block copolymer (BCP) surfactant complexes are critical toward the progress of favorable engineering design of efficient charge-transport materials. In this paper, molecular dynamics simulations are used to understand the dynamics of charged-neutral BCP and surfactant complexes. The dynamics are examined for two different systems: charged-neutral double-hydrophilic and hydrophobic–hydrophilic block copolymers with oppositely charged surfactant moieties. The dynamics of the surfactant head, tails, and charges are studied for five different BCP volume fractions. We observe that the dynamics of the different species solely depend on the balance between electrostatic and entropic interactions between the charged species andmore » the neutral monomers. The favorable hydrophobic–hydrophobic interactions and the unfavorable hydrophobic–hydrophilic interactions determine the mobilities of the monomers. The dynamical properties of the charge species influence complex formation. Structural relaxations exhibit length-scale dependent behavior, with slower relaxation at the radius of gyration length-scale and faster relaxation at the segmental length-scale, consistent with previous results. The dynamical analysis correlates ion-exchange kinetics to the self-assembly behavior of the complexes.« less
-
Borreguero, Jose M.; Pincus, Philip A.; Sumpter, Bobby G.; ...
2017-06-21
Structure–property relationships of ionic block copolymer (BCP) surfactant complexes are critical toward the progress of favorable engineering design of efficient charge-transport materials. In this paper, molecular dynamics simulations are used to understand the dynamics of charged-neutral BCP and surfactant complexes. The dynamics are examined for two different systems: charged-neutral double-hydrophilic and hydrophobic–hydrophilic block copolymers with oppositely charged surfactant moieties. The dynamics of the surfactant head, tails, and charges are studied for five different BCP volume fractions. We observe that the dynamics of the different species solely depend on the balance between electrostatic and entropic interactions between the charged species andmore » the neutral monomers. The favorable hydrophobic–hydrophobic interactions and the unfavorable hydrophobic–hydrophilic interactions determine the mobilities of the monomers. The dynamical properties of the charge species influence complex formation. Structural relaxations exhibit length-scale dependent behavior, with slower relaxation at the radius of gyration length-scale and faster relaxation at the segmental length-scale, consistent with previous results. The dynamical analysis correlates ion-exchange kinetics to the self-assembly behavior of the complexes.« less
-
The effect of particle surface charge on the biological activation of immortalized mouse microglia (BV2) was examined. Same size (~850-950 nm) spherical polystyrene microparticles (SPM) with net negative (carboxyl, COOH-) or positive (dimethyl amino, CH3)2
-
North Carolina | Midmarket Solar Policies in the United States | Solar
impose standby charges consistent with approved standby rates applicable to other customer-owned utilities without customer compensation. RECs: Utilities owns renewable energy certificates (RECs), unless customer chooses to net meter under a time of use tariff with demand charges. Meter aggregation: Not
-
Federal Register 2010, 2011, 2012, 2013, 2014
2010-06-10
... for convenience and customs purposes, the written description of the merchandise subject to this order... and unaffiliated customers, net of all movement charges, direct selling expenses, and packing. Where... market prices, less any applicable movement charges, discounts, rebates, and direct and indirect selling...
-
NASA Astrophysics Data System (ADS)
Adak, Rama Prasad; Das, Supriya; Ghosh, Sanjay K.; Ray, Rajarshi; Samanta, Subhasis
2017-07-01
We estimate chemical freeze-out parameters in Hadron Resonance Gas (HRG) and Excluded Volume HRG (EVHRG) models by fitting the experimental information of net-proton and net-charge fluctuations measured in Au + Au collisions by the STAR Collaboration at the BNL Relativistic Heavy Ion Collider (RHIC). We observe that chemical freeze-out parameters obtained from lower and higher order fluctuations are almost the same for √{sNN}>27 GeV, but tend to deviate from each other at lower √{sNN}. Moreover, these separations increase with decrease of √{sNN}, and for a fixed √{sNN} increase towards central collisions. Furthermore, we observe an approximate scaling behavior of (μB/T ) /(μB/T)central with (Npart) /(Npart)central for the parameters estimated from lower order fluctuations for 11.5 ≤√{sNN}≤200 GeV. Scaling is violated for the parameters estimated from higher order fluctuations for √{sNN}=11.5 and 19.6 GeV. It is observed that the chemical freeze-out parameter, which can describe σ2/M of net protons very well in all energies and centralities, cannot describe the s σ equally well, and vice versa.
-
Jung, Youngsoo; Son, You-Hwan; Lee, Jung-Kun; Phuoc, Tran X; Soong, Yee; Chyu, Minking K
2011-09-01
Two different types of clay nanoparticle hybrid, iron oxide nanoparticle clay hybrid (ICH) and Al(2)O(3)-SiO(2) nanoparticle clay hybrid (ASCH), were synthesized and their effects on the rheological properties of aqueous bentonite fluids in steady state and dynamic state were explored. When ICH particles were added, bentonite particles in the fluid cross-link to form relatively well-oriented porous structure. This is attributed to the development of positively charged edge surfaces in ICH that leads to strengthening of the gel structure of the bentonite susensions. The role of ASCH particles on the interparticle association of the bentonite fluids is different from that of ICH and sensitive to pH. As pH of ASCH-added bentonite suspensions increased, the viscosity, yield stress, storage modulus, and flow stress decreased. In contrast, at low pH, the clay suspensions containing ASCH additives were coagulated and their rheological properties become close to those of ICH added bentonite fluids. A correlation between the net surface charge of the hybrid additives and the rheological properties of the fluids indicates that the embedded nanoparticles within the interlayer space control the variable charge of the edge surfaces of the platelets and determine the particles association behavior of the clay fluids.
-
Long-range coupling between ATP-binding and lever-arm regions in myosin via dielectric allostery
NASA Astrophysics Data System (ADS)
Sato, Takato; Ohnuki, Jun; Takano, Mitsunori
2017-12-01
A protein molecule is a dielectric substance, so the binding of a ligand is expected to induce dielectric response in the protein molecule, considering that ligands are charged or polar in general. We previously reported that binding of adenosine triphosphate (ATP) to molecular motor myosin actually induces such a dielectric response in myosin due to the net negative charge of ATP. By this dielectric response, referred to as "dielectric allostery," spatially separated two regions in myosin, the ATP-binding region and the actin-binding region, are allosterically coupled. In this study, from the statistically stringent analyses of the extensive molecular dynamics simulation data obtained in the ATP-free and the ATP-bound states, we show that there exists the dielectric allostery that transmits the signal of ATP binding toward the distant lever-arm region. The ATP-binding-induced electrostatic potential change observed on the surface of the main domain induced a movement of the converter subdomain from which the lever arm extends. The dielectric response was found to be caused by an underlying large-scale concerted rearrangement of the electrostatic bond network, in which highly conserved charged/polar residues are involved. Our study suggests the importance of the dielectric property for molecular machines in exerting their function.
-
Effects of climate change and shifts in forest composition on forest net primary production
Jyh-Min Chiang; Louts [Louis] R. Iverson; Anantha Prasad; Kim J. Brown
2008-01-01
Forests are dynamic in both structure and species composition, and these dynamics are strongly influenced by climate. However, the net effects of future tree species composition on net primary production (NPP) are not well understood. The objective of this work was to model the potential range shifts of tree species (DISTRIB Model) and predict their impacts on NPP (...
-
Simple rules for passive diffusion through the nuclear pore complex
Mironska, Roxana; Kim, Seung Joong
2016-01-01
Passive macromolecular diffusion through nuclear pore complexes (NPCs) is thought to decrease dramatically beyond a 30–60-kD size threshold. Using thousands of independent time-resolved fluorescence microscopy measurements in vivo, we show that the NPC lacks such a firm size threshold; instead, it forms a soft barrier to passive diffusion that intensifies gradually with increasing molecular mass in both the wild-type and mutant strains with various subsets of phenylalanine-glycine (FG) domains and different levels of baseline passive permeability. Brownian dynamics simulations replicate these findings and indicate that the soft barrier results from the highly dynamic FG repeat domains and the diffusing macromolecules mutually constraining and competing for available volume in the interior of the NPC, setting up entropic repulsion forces. We found that FG domains with exceptionally high net charge and low hydropathy near the cytoplasmic end of the central channel contribute more strongly to obstruction of passive diffusion than to facilitated transport, revealing a compartmentalized functional arrangement within the NPC. PMID:27697925
-
Net Tuition and Net Price Trends in the United States: 2000-2009
ERIC Educational Resources Information Center
Gillen, Andrew; Robe, Jonathan; Garrett, Daniel
2011-01-01
While the most visible measure of college costs is published tuition, because of financial aid, this "sticker price" does not necessarily reflect the costs that students and their families actually pay. To the extent that students and their families are concerned about what costs they will need to pay to cover tuition charges, the…
-
Beyond Point Charges: Dynamic Polarization from Neural Net Predicted Multipole Moments.
Darley, Michael G; Handley, Chris M; Popelier, Paul L A
2008-09-09
Intramolecular polarization is the change to the electron density of a given atom upon variation in the positions of the neighboring atoms. We express the electron density in terms of multipole moments. Using glycine and N-methylacetamide (NMA) as pilot systems, we show that neural networks can capture the change in electron density due to polarization. After training, modestly sized neural networks successfully predict the atomic multipole moments from the nuclear positions of all atoms in the molecule. Accurate electrostatic energies between two atoms can be then obtained via a multipole expansion, inclusive of polarization effects. As a result polarization is successfully modeled at short-range and without an explicit polarizability tensor. This approach puts charge transfer and multipolar polarization on a common footing. The polarization procedure is formulated within the context of quantum chemical topology (QCT). Nonbonded atom-atom interactions in glycine cover an energy range of 948 kJ mol(-1), with an average energy difference between true and predicted energy of 0.2 kJ mol(-1), the largest difference being just under 1 kJ mol(-1). Very similar energy differences are found for NMA, which spans a range of 281 kJ mol(-1). The current proof-of-concept enables the construction of a new protein force field that incorporates electron density fragments that dynamically respond to their fluctuating environment.
-
Beaver, Joshua E; Peacor, Brendan C; Bain, Julianne V; James, Lindsey I; Waters, Marcey L
2015-03-21
Dynamic combinatorial chemistry was used to generate a set of receptors for peptides containing methylated lysine (KMen, n = 0-3) and study the contribution of electrostatic effects and pocket depth to binding affinity and selectivity. We found that changing the location of a carboxylate resulted in an increase in preference for KMe2, presumably based on ability to form a salt bridge with KMe2. The number of charged groups on either the receptor or peptide guest systematically varied the binding affinities to all guests by approximately 1-1.5 kcal mol(-1), with little influence on selectivity. Lastly, formation of a deeper pocket led to both increased affinity and selectivity for KMe3 over the lower methylation states. From these studies, we identified that the tightest binder was a receptor with greater net charge, with a Kd of 0.2 μM, and the receptor with the highest selectivity was the one with the deepest pocket, providing 14-fold selectivity between KMe3 and KMe2 and a Kd for KMe3 of 0.3 μM. This work provides key insights into approaches to improve binding affinity and selectivity in water, while also demonstrating the versatility of dynamic combinatorial chemistry for rapidly exploring the impact of subtle changes in receptor functionality on molecular recognition in water.
-
Gauge fields and ghosts in Rindler space
DOE Office of Scientific and Technical Information (OSTI.GOV)
Zhitnitsky, Ariel R.
2010-11-15
We consider a two-dimensional Maxwell system defined on the Rindler space with metric ds{sup 2}=exp(2a{xi}){center_dot}(d{eta}{sup 2}-d{xi}{sup 2}) with the goal to study the dynamics of the ghosts. We find an extra contribution to the vacuum energy in comparison with Minkowski space-time with metric ds{sup 2}=dt{sup 2}-dx{sup 2}. This extra contribution can be traced to the unphysical degrees of freedom (in Minkowski space). The technical reason for this effect to occur is the property of Bogolubov's coefficients which mix the positive- and negative-frequency modes. The corresponding mixture cannot be avoided because the projections to positive-frequency modes with respect to Minkowski timemore » t and positive-frequency modes with respect to the Rindler observer's proper time {eta} are not equivalent. The exact cancellation of unphysical degrees of freedom which is maintained in Minkowski space cannot hold in the Rindler space. In the Becchi-Rouet-Stora-Tyutin (BRST) approach this effect manifests itself as the presence of BRST charge density in L and R parts. An inertial observer in Minkowski vacuum |0> observes a universe with no net BRST charge only as a result of cancellation between the two. However, the Rindler observers who do not ever have access to the entire space-time would see a net BRST charge. In this respect the effect resembles the Unruh effect. The effect is infrared (IR) in nature, and sensitive to the horizon and/or boundaries. We interpret the extra energy as the formation of the ''ghost condensate'' when the ghost degrees of freedom cannot propagate, but nevertheless do contribute to the vacuum energy. Exact computations in this simple two-dimensional model support the claim made in a previous paper [F. R. Urban and A. R. Zhitnitsky, Nucl. Phys. B835, 135 (2010).] that the ghost contribution might be responsible for the observed dark energy in a four-dimensional Friedmann-Lemaitre-Robertson-Walker universe.« less
-
An oppositely charged insect exclusion screen with gap-free multiple electric fields
NASA Astrophysics Data System (ADS)
Matsuda, Yoshinori; Kakutani, Koji; Nonomura, Teruo; Kimbara, Junji; Kusakari, Shin-ichi; Osamura, Kazumi; Toyoda, Hideyoshi
2012-12-01
An electric field screen was constructed to examine insect attraction mechanisms in multiple electric fields generated inside the screen. The screen consisted of two parallel insulated conductor wires (ICWs) charged with equal but opposite voltages and two separate grounded nets connected to each other and placed on each side of the ICW layer. Insects released inside the fields were charged either positively or negatively as a result of electricity flow from or to the insect, respectively. The force generated between the charged insects and opposite ICW charges was sufficient to capture all insects.
-
DOE Office of Scientific and Technical Information (OSTI.GOV)
Kaloper, Nemanja; Padilla, Antonio, E-mail: kaloper@physics.ucdavis.edu, E-mail: antonio.padilla@nottingham.ac.uk
2009-10-01
A sizable fraction of the total energy density of the universe may be in heavy particles with a net dark U(1)' charge comparable to its mass. When the charges have the same sign the cancellation between their gravitational and gauge forces may lead to a mismatch between different measures of masses in the universe. Measuring galactic masses by orbits of normal matter, such as galaxy rotation curves or lensing, will give the total mass, while the flows of dark matter agglomerates may yield smaller values if the gauge repulsion is not accounted for. If distant galaxies which house light beaconsmore » like SNe Ia contain such dark particles, the observations of their cosmic recession may mistake the weaker forces for an extra 'antigravity', and infer an effective dark energy equation of state smaller than the real one. In some cases, including that of a cosmological constant, these effects can mimic w < −1. They can also lead to a local variation of galaxy-galaxy forces, yielding a larger 'Hubble Flow' in those regions of space that could be taken for a dynamical dark energy, or superhorizon effects.« less
-
NASA Astrophysics Data System (ADS)
Kaloper, Nemanja; Padilla, Antonio
2009-10-01
A sizable fraction of the total energy density of the universe may be in heavy particles with a net dark U(1)' charge comparable to its mass. When the charges have the same sign the cancellation between their gravitational and gauge forces may lead to a mismatch between different measures of masses in the universe. Measuring galactic masses by orbits of normal matter, such as galaxy rotation curves or lensing, will give the total mass, while the flows of dark matter agglomerates may yield smaller values if the gauge repulsion is not accounted for. If distant galaxies which house light beacons like SNe Ia contain such dark particles, the observations of their cosmic recession may mistake the weaker forces for an extra `antigravity', and infer an effective dark energy equation of state smaller than the real one. In some cases, including that of a cosmological constant, these effects can mimic w < -1. They can also lead to a local variation of galaxy-galaxy forces, yielding a larger `Hubble Flow' in those regions of space that could be taken for a dynamical dark energy, or superhorizon effects.
-
NASA Astrophysics Data System (ADS)
Hamdipour, Mohammad
2018-04-01
We study an array of coupled Josephson junction of superconductor/insulator/superconductor type (SIS junction) as a model for high temperature superconductors with layered structure. In the current-voltage characteristics of this system there is a breakpoint region in which a net electric charge appear on superconducting layers, S-layers, of junctions which motivate us to study the charge dynamics in this region. In this paper first of all we show a current voltage characteristics (CVC) of Intrinsic Josephson Junctions (IJJs) with N=3 Junctions, then we show the breakpoint region in that CVC, then we try to investigate the chaos in this region. We will see that at the end of the breakpoint region, behavior of the system is chaotic and Lyapunov exponent become positive. We also study the route by which the system become chaotic and will see this route is bifurcation. Next goal of this paper is to show the self similarity in the bifurcation diagram of the system and detailed analysis of bifurcation diagram.
-
Korytowski, Agatha; Abuillan, Wasim; Amadei, Federico; Makky, Ali; Gumiero, Andrea; Sinning, Irmgard; Gauss, Annika; Stremmel, Wolfgang; Tanaka, Motomu
2017-05-01
The accumulation of phosphatidylcholine (PC) in the intestinal mucus layer is crucial for the protection of colon epithelia from the bacterial attack. It has been reported that the depletion of PC is a distinct feature of ulcerative colitis. Here we addressed the question how PC interacts with its binding proteins, the mucins, which may establish the hydrophobic barrier against colonic microbiota. In the first step, the interactions of dioleoylphosphatidylcholine (DOPC) with two mucin preparations from porcine stomach, have been studied using dynamic light scattering, zeta potential measurement, and Langmuir isotherms, suggesting that mucin binds to the surface of DOPC vesicles. The enthalpy of mucin-PC interaction could be determined by isothermal titration calorimetry. The high affinity to PC found for both mucin types seems reasonable, as they mainly consist of mucin 2, a major constituent of the flowing mucus. Moreover, by the systematic variation of net charges, we concluded that the zwitterionic DOPC has the strongest binding affinity that cannot be explained within the electrostatic interactions between charged molecules. Copyright © 2017 Elsevier B.V. All rights reserved.
-
The connection from the Sun to Planets and the Galaxy by QFT
NASA Astrophysics Data System (ADS)
Chen, Shao-Guang
I deduce the new gravitational formula from the variance in mass of QFT and GR (H05-0029-08, E15-0039 -08, E14-0032-08, D31-0054-10) in the partial differential: f (QFT) = f (GR) = delta∂ (m v)/delta∂ t = f _{P} + f _{C} , f _{P} = m delta∂ v / delta∂ t = - ( G m M /r (2) ) r / r, f _{C} = v delta∂ m / delta∂ t = - ( G mM / r (2) ) v / c (1), f (QFT) is the quasi-Casimir pressure of net virtual neutrinos nuν _{0} flux (after counteract contrary direction nuν _{0}). f (GR) is equivalent to Einstein’s equation as a new version of GR. GR can be inferred from Eq.(1) thereby from QFT, but QFT cannot be inferred from Eq.(1) or GR. f (QFT) is essential but f (GR) is phenomenological. Eq.(1) is obtained just by to absorb the essence of corpuscule collided gravitation origin ism proposed by Fatio in 1690 and 1920 Majorana’s experiment concept about gravitational shield effect again fuse with QFT. Its core content is that the gravity produced by particles collide cannot linear addition, i.e., Eq.(1) with the adding nonlinearity caused by the variable mass to replace the nonlinearity of Einstein’s equation and the nonlinear gravitation problems can be solved using the classical gradual approximation of alone f _{P} and alone f _{C}. Such as the calculation of advance of the perihelion of QFT, let the gravitational potential U = - G M /r which is just the distribution density of net nuν _{0} flux. From SR we again get Eq.(1): f (QFT) = f _{P} + f _{C}, f _{P} = - m ( delta∂ U / delta∂ r) r / r, f _{C} = - m ( delta∂U / delta∂ r) v / c , U = (1 - betaβ (2) )V, V is the Newtonian gravitational potential. f_{ P} correspond the change rate of three-dimensional momentum p, f_{C} correspond the change rate of fourth dimensional momentum i m c which show directly as a dissipative force of mass change. In my paper ‘To cross the great gap between the modern physics and classic physics, China Science &Technology Overview 129 85-91(2011)’ with the measuring value of one-way velocity of light (H05-0020-08) to replace the infinity value of light speed measured by Galileo in 1607, thereby the mass m in NM will become variable m. Or else, the energy of electron in accelerator should not larger than 0.51Mev which conflict with the experimental fact. According to the variable mass and the definition of force we again get Eq.(1) from NM without hypothesis, i.e., NM is generalized in which Galileo coordinates transformation and the action at a distance will be of no effect. Eq.(1) has more reliable experimental base and generalized NM may be applied to the high-speed and the microscopic conditions. Because of the result of a test of GR with use of a hydrogen-maser frequency standard in a spacecraft launched nearly vertically upward to 10000 km (R. F. C. Vessot et.al., Phys. Rev. Lett. 45, 2081 (1980)), the isotropy of one-way velocity of light had been validated at the 1*10 (-10) level (D2.4-0030-12, H0.1-0009-12, H0.2-0008-12). Again from the Lorentz transformation (H01-0006-08) and the uncertainty principle (H05-0036-10) deduced from the metrical results of Doppler effects, SR and QM, thereby QFT and GR, all become the inferential theorems from generalized NM. Eq.(1) is as a bridge to join the modern physics and classical physics. In my paper ‘Basal electric and magnetic fields of celestial bodies come from positive-negative charge separation caused by gravitation of quasi-Casimir pressure in weak interaction’ (D31-0054-10): According to QFT the gravitation is the statistic average pressure collided by net virtual neutrinos nuν _{0} flux, the net nuν _{0} flux can press a part freedom electrons in plasma of ionosphere into the surface of celestial bodies, the static electric force of redundant positive ions prevents electrons further falling and till reach the equilibrium of stable spatial charge distribution, which is just the cause of the geomagnetic field and the geo-electric field. In the solar surface plasma add the negative charge from ionosphere electrons again rotate, thereby come into being the solar basal magnetic field. The solar surface plasma with additional electrons get the dynamic balance between the upwards force of stable positive charge distribution in the solar upside gas and the downwards force of the vacuum net nuν _{0} flux pressure (solar gravity). When the Jupiter enter into the connecting line of Sun and the center of Galaxy, the pressure (solar gravity) observed from earth will weaken because of the Jupiter stop (shield) the most net nuν _{0} flux which shoot to Sun from the center of Galaxy. The dynamic balance of forces on the solar surface plasma at once is broken and the plasma will upwards eject as the solar wind with redundant negative charge, at the same time, the solar surface remain a cavity as a sunspot whorl with the positive charge relative to around plasma. The whorl caused by that the reaction of plasma eject front and upwards with the different velocity at different latitude of solar rotation, leads to the cavity around in the downwards and backwards helix movement. The solar rotation more slow, when the cavity is filled by around plasma in the reverse turn direction and return to small negative charge, the Jupiter at front had been produced a new cavity. Thereby we had observe the sunspot pair with different directions whorl and different magnetic polarity. Jupiter possess half mass of all planets in solar system, its action to stop net nuν _{0} flux is primary, then Jupiter’s period of 11.8 sidereal years accord basically with the period of sunspot eruptions. From the Sun to the Jupiter again to the Galaxy to be connected by the vacuum net virtual neutrinos nuν _{0} flux of QFT, its distribution density is just the gravitational potential U = - G M /r of QFT. Foregoing analysis is only an example, using the net nuν _{0} flux and U we research and dispose the connection from the Sun to Planets and the Galaxy should obtain many testable results by observation.
-
Characterization of heterocyclic rings through quantum chemical topology.
Griffiths, Mark Z; Popelier, Paul L A
2013-07-22
Five-membered rings are found in a myriad of molecules important in a wide range of areas such as catalysis, nutrition, and drug and agrochemical design. Systematic insight into their largely unexplored chemical space benefits from first principle calculations presented here. This study comprehensively investigates a grand total of 764 different rings, all geometry optimized at the B3LYP/6-311+G(2d,p) level, from the perspective of Quantum Chemical Topology (QCT). For the first time, a 3D space of local topological properties was introduced, in order to characterize rings compactly. This space is called RCP space, after the so-called ring critical point. This space is analogous to BCP space, named after the bond critical point, which compactly and successfully characterizes a chemical bond. The relative positions of the rings in RCP space are determined by the nature of the ring scaffold, such as the heteroatoms within the ring or the number of π-bonds. The summed atomic QCT charges of the five ring atoms revealed five features (number and type of heteroatom, number of π-bonds, substituent and substitution site) that dictate a ring's net charge. Each feature independently contributes toward a ring's net charge. Each substituent has its own distinct and systematic effect on the ring's net charge, irrespective of the ring scaffold. Therefore, this work proves the possibility of designing a ring with specific properties by fine-tuning it through manipulation of these five features.
-
Li, Mingxing; Chen, Jia-Shiang; Routh, Prahlad K.; ...
2018-05-17
Atomically thin transition metal dichalcogenides (TMDCs) have intriguing nanoscale properties like high charge mobility, photosensitivity, layer-thickness-dependent bandgap, and mechanical flexibility, which are all appealing for the development of next generation optoelectronic, catalytic, and sensory devices. Their atomically thin thickness, however, renders TMDCs poor absorptivity. For this study, bilayer MoS 2 is combined with core-only CdSe QDs and core/shell CdSe/ZnS QDs to obtain hybrids with increased light harvesting and exhibiting interfacial charge transfer (CT) and nonradiative energy transfer (NET), respectively. Field-effect transistors based on these hybrids and their responses to varying laser power and applied gate voltage are investigated with scanningmore » photocurrent microscopy (SPCM) in view of their potential utilization in light harvesting and photodetector applications. CdSe–MoS 2 hybrids are found to exhibit encouraging properties for photodetectors, like high responsivity and fast on/off response under low light exposure while CdSe/ZnS–MoS 2 hybrids show enhanced charge carrier generation with increased light exposure, thus suitable for photovoltaics. While distinguishing optically between CT and NET in QD–TMDCs is nontrivial, it is found that they can be differentiated by SPCM as these two processes exhibit distinctive light-intensity dependencies: CT causes a photogating effect, decreasing the photocurrent response with increasing light power while NET increases the photocurrent response with increasing light power, opposite to CT case.« less
-
DOE Office of Scientific and Technical Information (OSTI.GOV)
Li, Mingxing; Chen, Jia-Shiang; Routh, Prahlad K.
Atomically thin transition metal dichalcogenides (TMDCs) have intriguing nanoscale properties like high charge mobility, photosensitivity, layer-thickness-dependent bandgap, and mechanical flexibility, which are all appealing for the development of next generation optoelectronic, catalytic, and sensory devices. Their atomically thin thickness, however, renders TMDCs poor absorptivity. For this study, bilayer MoS 2 is combined with core-only CdSe QDs and core/shell CdSe/ZnS QDs to obtain hybrids with increased light harvesting and exhibiting interfacial charge transfer (CT) and nonradiative energy transfer (NET), respectively. Field-effect transistors based on these hybrids and their responses to varying laser power and applied gate voltage are investigated with scanningmore » photocurrent microscopy (SPCM) in view of their potential utilization in light harvesting and photodetector applications. CdSe–MoS 2 hybrids are found to exhibit encouraging properties for photodetectors, like high responsivity and fast on/off response under low light exposure while CdSe/ZnS–MoS 2 hybrids show enhanced charge carrier generation with increased light exposure, thus suitable for photovoltaics. While distinguishing optically between CT and NET in QD–TMDCs is nontrivial, it is found that they can be differentiated by SPCM as these two processes exhibit distinctive light-intensity dependencies: CT causes a photogating effect, decreasing the photocurrent response with increasing light power while NET increases the photocurrent response with increasing light power, opposite to CT case.« less
-
Information Mining of Spatio-Temporal Evolution of Lakes Based on Multiple Dynamic Measurements
NASA Astrophysics Data System (ADS)
Feng, W.; Chen, J.
2017-09-01
Lakes are important water resources and integral parts of the natural ecosystem, and it is of great significance to study the evolution of lakes. The area of each lake increased and decreased at the same time in natural condition, only but the net change of lakes' area is the result of the bidirectional evolution of lakes. In this paper, considering the effects of net fragmentation, net attenuation, swap change and spatial invariant part in lake evolution, a comprehensive evaluation indexes of lake dynamic evolution were defined,. Such degree contains three levels of measurement: 1) the swap dynamic degree (SDD) reflects the space activity of lakes in the study period. 2) the attenuation dynamic degree (ADD) reflects the net attenuation of lakes into non-lake areas. 3) the fragmentation dynamic degree (FDD) reflects the trend of lakes to be divided and broken into smaller lakes. Three levels of dynamic measurement constitute the three-dimensional "Swap - attenuation - fragmentation" dynamic evolution measurement system of lakes. To show its effectiveness, the dynamic measurement was applied to lakes in Jianghan Plain, the middle Yangtze region of China for a more detailed analysis of lakes from 1984 to 2014. In combination with spatial-temporal location characteristics of lakes, the hidden information in lake evolution in the past 30 years can be revealed.
-
Charging and Release Mechanisms of Flexible Macromolecules in Droplets
NASA Astrophysics Data System (ADS)
Oh, Myong In; Consta, Styliani
2017-08-01
We study systematically the charging and release mechanisms of a flexible macromolecule, modeled by poly(ethylene glycol) (PEG), in a droplet by using molecular dynamics simulations. We compare how PEG is solvated and charged by sodium Na+ ions in a droplet of water (H2O), acetonitrile (MeCN), and their mixtures. Initially, we examine the location and the conformation of the macromolecule in a droplet bearing no net charge. It is revealed that the presence of charge carriers do not affect the location of PEG in aqueous and MeCN droplets compared with that in the neutral droplets, but the location of the macromolecule and the droplet size do affect the PEG conformation. PEG is charged on the surface of a sodiated aqueous droplet that is found close to the Rayleigh limit. Its charging is coupled to the extrusion mechanism, where PEG segments leave the droplet once they coordinate a Na+ ion or in a correlated motion with Na+ ions. In contrast, as PEG resides in the interior of a MeCN droplet, it is sodiated inside the droplet. The compact macro-ion transitions through partially unwound states to an extended conformation, a process occurring during the final stage of desolvation and in the presence of only a handful of MeCN molecules. For charged H2O/MeCN droplets, the sodiation of PEG is determined by the H2O component, reflecting its slower evaporation and preference over MeCN for solvating Na+ ions. We use the simulation data to construct an analytical model that suggests that the droplet surface electric field may play a role in the macro-ion-droplet interactions that lead to the extrusion of the macro-ion. This study provides the first evidence of the effect of the surface electric field by using atomistic simulations. [Figure not available: see fulltext.
-
A new approach for modular robot system behavioral modeling: Base on Petri net and category theory
NASA Astrophysics Data System (ADS)
Zhang, Yun; Wei, Hongxing; Yang, Bo
2018-04-01
To design modular robot system, Petri nets and category theory are combined and the ability of simulation of Petri net is discussed. According to category theory, the method of describing the category of components in the dynamic characteristics of the system is deduced. Moreover, a modular robot system is analyzed, which provides a verifiable description of the dynamic characteristics of the system.
-
A machine independent expert system for diagnosing environmentally induced spacecraft anomalies
NASA Technical Reports Server (NTRS)
Rolincik, Mark J.
1991-01-01
A new rule-based, machine independent analytical tool for diagnosing spacecraft anomalies, the EnviroNET expert system, was developed. Expert systems provide an effective method for storing knowledge, allow computers to sift through large amounts of data pinpointing significant parts, and most importantly, use heuristics in addition to algorithms which allow approximate reasoning and inference, and the ability to attack problems not rigidly defines. The EviroNET expert system knowledge base currently contains over two hundred rules, and links to databases which include past environmental data, satellite data, and previous known anomalies. The environmental causes considered are bulk charging, single event upsets (SEU), surface charging, and total radiation dose.
-
Code of Federal Regulations, 2010 CFR
2010-01-01
... correctly to account for all farm produce received by them,” approved March 3, 1927 (44 Stat. 1355; 7 U.S.C... farm products of any kind or character. (h) Truly and correctly to account means, unless otherwise... selling charges and all other charges or expenses paid and a statement of the net proceeds or deficit, and...
-
Colored Petri net modeling and simulation of signal transduction pathways.
Lee, Dong-Yup; Zimmer, Ralf; Lee, Sang Yup; Park, Sunwon
2006-03-01
Presented herein is a methodology for quantitatively analyzing the complex signaling network by resorting to colored Petri nets (CPN). The mathematical as well as Petri net models for two basic reaction types were established, followed by the extension to a large signal transduction system stimulated by epidermal growth factor (EGF) in an application study. The CPN models based on the Petri net representation and the conservation and kinetic equations were used to examine the dynamic behavior of the EGF signaling pathway. The usefulness of Petri nets is demonstrated for the quantitative analysis of the signal transduction pathway. Moreover, the trade-offs between modeling capability and simulation efficiency of this pathway are explored, suggesting that the Petri net model can be invaluable in the initial stage of building a dynamic model.
-
Charge calculation studies done on a single walled carbon nanotube using MOPAC
NASA Astrophysics Data System (ADS)
Negi, S.; Bhartiya, Vivek Kumar; Chaturvedi, S.
2018-04-01
Dipole symmetry of induced charges on DWNTs are required for their application as a nanomotor. Earlier a molecular dynamics analysis was performed for a double-walled carbon-nanotube based motor driven by an externally applied sinusoidally varying electric field. One of the ways to get such a system is chemical or end functionalization, which promises to accomplish this specific and rare configuration of the induced charges on the surface of the carbon nanotube (CNT). CNTs are also a promising system for attaching biomolecules for bio-related applications. In an earlier work, ab initio calculations were done to study the electronic and structural properties of the groups -COOH, -OH, -NH2 and -CONH2 functionalized to an (8, 0) SWNT. The systems were shown to have a very stable interaction with the CNTs. The exterior surface of the SWNT is found to be reactive to NH2 (amidogen). In this work, charge calculations are done on a CNT using MOPAC, which is a semi empirical quantum chemistry software package. As a first step, we calculate the effect of NH2 functionalization to a (5,0) SWNT of infinite length. The symmetric charge distribution of the bare SWNT is observed to be disturbed on addition of a single NH2 in the close proximity of the SWNT. A net positive and opposite charge is observed to be induced on the opposite sides of the nanotube circumference, which is, in turn, imperative for the nanomotor applications. The minimum and maximum value of the charge on any atom is observed to increase from - 0.3 to 0.6 and from - 0.3 to - 1.8 electronic charge as compared to the bare SWNT. This fluctuation of the surface charge to larger values than bare CNT, can be attributed to the coulomb repulsion between NH2 and the rest of the charge on the surface which results into minimizing the total energy of the system. No such opposite polarity of charges are observed on adding NH2 to each ring of the SWNT implying addition of a single amidogen to be the most appropriate configuration to produce a DWNT configuration suited to act like a nanomotor.
-
López Cascales, J J; Otero, T F; Smith, Bradley D; González, Carlos; Márquez, M
2006-02-09
The study of asymmetric lipid bilayers is of a crucial importance due to the great number of biological process in which they are involved such as exocytosis, intracellular fusion processes, phospholipid-protein interactions, and signal transduction pathway. In addition, the loss of this asymmetry is a hallmark of the early stages of apoptosis. In this regard, a model of an asymmetric lipid bilayer composed of DPPC and DPPS was simulated by molecular dynamics simulation. Thus, the asymmetric membrane was modeled by 264 lipids, of which 48 corresponded to DPPS- randomly distributed in the same leaflet with 96 DPPC. In the other leaflet, 120 DPPC were placed without DPPS-. Due to the presence of a net charge of -1 for the DPPS- in physiological conditions, 48 Na+ were introduced into the system to balance the charge. To ascertain whether the presence of the DPPS- in only one of the two leaflets perturbs the properties of the DPPC in the other leaflet composed only of DPPC, different properties were studied, such as the atomic density of the different components across the membrane, the electrostatic potential across the membrane, the translational diffusion of DPPC and DPPS, the deuterium order parameters, lipid hydration, and lipid-lipid charge bridges. Thus, we obtained that certain properties such as the surface area lipid molecule, lipid head orientation, order parameter, translational diffusion coefficient, or lipid hydration of DPPC in the leaflet without DPPS remain unperturbed by the presence of DPPS in the other leaflet, compared with a DPPC bilayer. On the other hand, in the leaflet containing DPPS, some of the DPPC properties were strongly affected by the presence of DPPS such as the order parameter or electrostatic potential.
-
Charge scheduling of an energy storage system under time-of-use pricing and a demand charge.
Yoon, Yourim; Kim, Yong-Hyuk
2014-01-01
A real-coded genetic algorithm is used to schedule the charging of an energy storage system (ESS), operated in tandem with renewable power by an electricity consumer who is subject to time-of-use pricing and a demand charge. Simulations based on load and generation profiles of typical residential customers show that an ESS scheduled by our algorithm can reduce electricity costs by approximately 17%, compared to a system without an ESS and by 8% compared to a scheduling algorithm based on net power.
-
Charge Scheduling of an Energy Storage System under Time-of-Use Pricing and a Demand Charge
Yoon, Yourim
2014-01-01
A real-coded genetic algorithm is used to schedule the charging of an energy storage system (ESS), operated in tandem with renewable power by an electricity consumer who is subject to time-of-use pricing and a demand charge. Simulations based on load and generation profiles of typical residential customers show that an ESS scheduled by our algorithm can reduce electricity costs by approximately 17%, compared to a system without an ESS and by 8% compared to a scheduling algorithm based on net power. PMID:25197720
-
2016-01-01
Introduction Inverse dynamics joint kinetics are often used to infer contributions from underlying groups of muscle-tendon units (MTUs). However, such interpretations are confounded by multiarticular (multi-joint) musculature, which can cause inverse dynamics to over- or under-estimate net MTU power. Misestimation of MTU power could lead to incorrect scientific conclusions, or to empirical estimates that misguide musculoskeletal simulations, assistive device designs, or clinical interventions. The objective of this study was to investigate the degree to which ankle joint power overestimates net plantarflexor MTU power during the Push-off phase of walking, due to the behavior of the flexor digitorum and hallucis longus (FDHL)–multiarticular MTUs crossing the ankle and metatarsophalangeal (toe) joints. Methods We performed a gait analysis study on six healthy participants, recording ground reaction forces, kinematics, and electromyography (EMG). Empirical data were input into an EMG-driven musculoskeletal model to estimate ankle power. This model enabled us to parse contributions from mono- and multi-articular MTUs, and required only one scaling and one time delay factor for each subject and speed, which were solved for based on empirical data. Net plantarflexing MTU power was computed by the model and quantitatively compared to inverse dynamics ankle power. Results The EMG-driven model was able to reproduce inverse dynamics ankle power across a range of gait speeds (R2 ≥ 0.97), while also providing MTU-specific power estimates. We found that FDHL dynamics caused ankle power to slightly overestimate net plantarflexor MTU power, but only by ~2–7%. Conclusions During Push-off, FDHL MTU dynamics do not substantially confound the inference of net plantarflexor MTU power from inverse dynamics ankle power. However, other methodological limitations may cause inverse dynamics to overestimate net MTU power; for instance, due to rigid-body foot assumptions. Moving forward, the EMG-driven modeling approach presented could be applied to understand other tasks or larger multiarticular MTUs. PMID:27764110
-
Honert, Eric C; Zelik, Karl E
2016-01-01
Inverse dynamics joint kinetics are often used to infer contributions from underlying groups of muscle-tendon units (MTUs). However, such interpretations are confounded by multiarticular (multi-joint) musculature, which can cause inverse dynamics to over- or under-estimate net MTU power. Misestimation of MTU power could lead to incorrect scientific conclusions, or to empirical estimates that misguide musculoskeletal simulations, assistive device designs, or clinical interventions. The objective of this study was to investigate the degree to which ankle joint power overestimates net plantarflexor MTU power during the Push-off phase of walking, due to the behavior of the flexor digitorum and hallucis longus (FDHL)-multiarticular MTUs crossing the ankle and metatarsophalangeal (toe) joints. We performed a gait analysis study on six healthy participants, recording ground reaction forces, kinematics, and electromyography (EMG). Empirical data were input into an EMG-driven musculoskeletal model to estimate ankle power. This model enabled us to parse contributions from mono- and multi-articular MTUs, and required only one scaling and one time delay factor for each subject and speed, which were solved for based on empirical data. Net plantarflexing MTU power was computed by the model and quantitatively compared to inverse dynamics ankle power. The EMG-driven model was able to reproduce inverse dynamics ankle power across a range of gait speeds (R2 ≥ 0.97), while also providing MTU-specific power estimates. We found that FDHL dynamics caused ankle power to slightly overestimate net plantarflexor MTU power, but only by ~2-7%. During Push-off, FDHL MTU dynamics do not substantially confound the inference of net plantarflexor MTU power from inverse dynamics ankle power. However, other methodological limitations may cause inverse dynamics to overestimate net MTU power; for instance, due to rigid-body foot assumptions. Moving forward, the EMG-driven modeling approach presented could be applied to understand other tasks or larger multiarticular MTUs.
-
DOE Office of Scientific and Technical Information (OSTI.GOV)
Haarmeyer, Carolyn N.; Smith, Matthew D.; Chundawat, Shishir P. S.
Biological-mediated conversion of pretreated lignocellulosic biomass to biofuels and biochemicals is a promising avenue towards energy sustainability. However, a critical impediment to the commercialization of cellulosic biofuel production is the high cost of cellulase enzymes needed to deconstruct biomass into fermentable sugars. One major factor driving cost is cellulase adsorption and inactivation in the presence of lignin, yet we currently have a poor understanding of the protein structure-function relationships driving this adsorption. In this work, we have systematically investigated the role of protein surface potential on lignin adsorption using a model monomeric fluorescent protein. We have designed and experimentally characterizedmore » 16 model protein variants spanning the physiological range of net charge (-24 to +16 total charges) and total charge density (0.28 to 0.40 charges per sequence length) typical for natural proteins. Protein designs were expressed, purified, and subjected to in silico and in vitro biophysical measurements to evaluate the relationship between protein surface potential and lignin adsorption properties. The designs were comparable to model fluorescent protein in terms of thermostability and heterologous expression yield, although the majority of the designs unexpectedly formed homodimers. Protein adsorption to lignin was studied at two different temperatures using Quartz Crystal Microbalance with Dissipation Monitoring and a subtractive mass balance assay. We found a weak correlation between protein net charge and protein-binding capacity to lignin. No other single characteristic, including apparent melting temperature and 2nd virial coefficient, showed correlation with lignin binding. Analysis of an unrelated cellulase dataset with mutations localized to a family I carbohydrate-binding module showed a similar correlation between net charge and lignin binding capacity. Altogether, our study provides strategies to identify highly active, low lignin-binding cellulases by either rational design or by computational screening genomic databases.« less
-
Haarmeyer, Carolyn N.; Smith, Matthew D.; Chundawat, Shishir P. S.; ...
2016-10-17
Biological-mediated conversion of pretreated lignocellulosic biomass to biofuels and biochemicals is a promising avenue towards energy sustainability. However, a critical impediment to the commercialization of cellulosic biofuel production is the high cost of cellulase enzymes needed to deconstruct biomass into fermentable sugars. One major factor driving cost is cellulase adsorption and inactivation in the presence of lignin, yet we currently have a poor understanding of the protein structure-function relationships driving this adsorption. In this work, we have systematically investigated the role of protein surface potential on lignin adsorption using a model monomeric fluorescent protein. We have designed and experimentally characterizedmore » 16 model protein variants spanning the physiological range of net charge (-24 to +16 total charges) and total charge density (0.28 to 0.40 charges per sequence length) typical for natural proteins. Protein designs were expressed, purified, and subjected to in silico and in vitro biophysical measurements to evaluate the relationship between protein surface potential and lignin adsorption properties. The designs were comparable to model fluorescent protein in terms of thermostability and heterologous expression yield, although the majority of the designs unexpectedly formed homodimers. Protein adsorption to lignin was studied at two different temperatures using Quartz Crystal Microbalance with Dissipation Monitoring and a subtractive mass balance assay. We found a weak correlation between protein net charge and protein-binding capacity to lignin. No other single characteristic, including apparent melting temperature and 2nd virial coefficient, showed correlation with lignin binding. Analysis of an unrelated cellulase dataset with mutations localized to a family I carbohydrate-binding module showed a similar correlation between net charge and lignin binding capacity. Altogether, our study provides strategies to identify highly active, low lignin-binding cellulases by either rational design or by computational screening genomic databases.« less
-
Haarmeyer, Carolyn N; Smith, Matthew D; Chundawat, Shishir P S; Sammond, Deanne; Whitehead, Timothy A
2017-04-01
Biological-mediated conversion of pretreated lignocellulosic biomass to biofuels and biochemicals is a promising avenue toward energy sustainability. However, a critical impediment to the commercialization of cellulosic biofuel production is the high cost of cellulase enzymes needed to deconstruct biomass into fermentable sugars. One major factor driving cost is cellulase adsorption and inactivation in the presence of lignin, yet we currently have a poor understanding of the protein structure-function relationships driving this adsorption. In this work, we have systematically investigated the role of protein surface potential on lignin adsorption using a model monomeric fluorescent protein. We have designed and experimentally characterized 16 model protein variants spanning the physiological range of net charge (-24 to +16 total charges) and total charge density (0.28-0.40 charges per sequence length) typical for natural proteins. Protein designs were expressed, purified, and subjected to in silico and in vitro biophysical measurements to evaluate the relationship between protein surface potential and lignin adsorption properties. The designs were comparable to model fluorescent protein in terms of thermostability and heterologous expression yield, although the majority of the designs unexpectedly formed homodimers. Protein adsorption to lignin was studied at two different temperatures using Quartz Crystal Microbalance with Dissipation Monitoring and a subtractive mass balance assay. We found a weak correlation between protein net charge and protein-binding capacity to lignin. No other single characteristic, including apparent melting temperature and 2nd virial coefficient, showed correlation with lignin binding. Analysis of an unrelated cellulase dataset with mutations localized to a family I carbohydrate-binding module showed a similar correlation between net charge and lignin binding capacity. Overall, our study provides strategies to identify highly active, low lignin-binding cellulases by either rational design or by computational screening genomic databases. Biotechnol. Bioeng. 2017;114: 740-750. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.
-
California | Midmarket Solar Policies in the United States | Solar Research
interconnection fee ($75-$150), pay all "non-bypassable" charges for all electricity consumed from the distribution grid, non-export facilities connecting to an IOU's transmission grid and all net-metered systems Interconnection All non-exporting systems or net metering facility Fast track Exporting facility â¤3MW on a 12 kV
-
Federal Register 2010, 2011, 2012, 2013, 2014
2012-06-15
...) to fulfill its continuing obligations under the New and Emerging Technologies 911 Improvement Act of 2008, Public Law 110-283, 122 Stat. 2620 (2008) (NET 911 Act) to submit an annual ``Fee Accountability... or Charges for Enhanced 911 (E911) Services Under the NET 911 Improvement Act of 2008. Form No.: Not...
-
ERIC Educational Resources Information Center
St. John, Edward P.; Starkey, Johnny B.
1995-01-01
This study reviews higher education assumptions of traditional net-price theory and an emerging approach considering a set of price and subsidies in enrollment and persistence decisions. Results suggest that within-year persistence decisions made by students from all income groups are more sensitive to tuition charges than to student aid.…
-
Federal Register 2010, 2011, 2012, 2013, 2014
2012-04-05
... consistent with the regulatory principle of ensuring technological neutrality. Providers deploying new CMRS... Expenditures of Fees or Charges for Enhanced 911 (E911) Services Under the NET 911 Improvement Act of 2008..., village or regional corporation therein as defined by Section 6(f)(1) of the NET 911 Act, has established...
-
Code of Federal Regulations, 2012 CFR
2012-01-01
... covered debt instrument that is subject to a non-zero specific risk capital charge. (A) For covered debt... indices. (iii) An organization must multiply the absolute value of the current market value of each net... multiply the absolute value of the current market value of each net long or short covered equity position...
-
Adare, A.; Afanasiev, S.; Aidala, C.; ...
2016-01-19
Our report presents the measurement of cumulants (C n,n=1,...,4) of the net-charge distributions measured within pseudorapidity (|η|<0.35) in Au+Au collisions at √s NN=7.7–200GeV with the PHENIX experiment at the Relativistic Heavy Ion Collider. The ratios of cumulants (e.g., C 1/C 2, C 3/C 1) of the net-charge distributions, which can be related to volume independent susceptibility ratios, are studied as a function of centrality and energy. These quantities are important to understand the quantum-chromodynamics phase diagram and possible existence of a critical end point. The measured values are very well described by expectation from negative binomial distributions. We do notmore » observe any nonmonotonic behavior in the ratios of the cumulants as a function of collision energy. These measured values of C 1/C 2 and C 3/C 1 can be directly compared to lattice quantum-chromodynamics calculations and thus allow extraction of both the chemical freeze-out temperature and the baryon chemical potential at each center-of-mass energy. Moreover, the extracted baryon chemical potentials are in excellent agreement with a thermal-statistical analysis model.« less
-
Li, Linnan; Xie, Shaodong; Cai, Hao; Bai, Xuetao; Xue, Zhao
2008-08-01
Theoretical molecular descriptors were tested against logK(OW) values for polybrominated diphenyl ethers (PBDEs) using the Partial Least-Squares Regression method which can be used to analyze data with many variables and few observations. A quantitative structure-property relationship (QSPR) model was successfully developed with a high cross-validated value (Q(cum)(2)) of 0.961, indicating a good predictive ability and stability of the model. The predictive power of the QSPR model was further cross-validated. The values of logK(OW) for PBDEs are mainly governed by molecular surface area, energy of the lowest unoccupied molecular orbital and the net atomic charges on the oxygen atom. All these descriptors have been discussed to interpret the partitioning mechanism of PBDE chemicals. The bulk property of the molecules represented by molecular surface area is the leading factor, and K(OW) values increase with the increase of molecular surface area. Higher energy of the lowest unoccupied molecular orbital and higher net atomic charge on the oxygen atom of PBDEs result in smaller K(OW). The energy of the lowest unoccupied molecular orbital and the net atomic charge on PBDEs oxygen also play important roles in affecting the partition of PBDEs between octanol and water by influencing the interactions between PBDEs and solvent molecules.
-
DOE Office of Scientific and Technical Information (OSTI.GOV)
Borreguero, Jose M.; Pincus, Philip A.; Sumpter, Bobby G.
Structure–property relationships of ionic block copolymer (BCP) surfactant complexes are critical toward the progress of favorable engineering design of efficient charge-transport materials. In this paper, molecular dynamics simulations are used to understand the dynamics of charged-neutral BCP and surfactant complexes. The dynamics are examined for two different systems: charged-neutral double-hydrophilic and hydrophobic–hydrophilic block copolymers with oppositely charged surfactant moieties. The dynamics of the surfactant head, tails, and charges are studied for five different BCP volume fractions. We observe that the dynamics of the different species solely depend on the balance between electrostatic and entropic interactions between the charged species andmore » the neutral monomers. The favorable hydrophobic–hydrophobic interactions and the unfavorable hydrophobic–hydrophilic interactions determine the mobilities of the monomers. The dynamical properties of the charge species influence complex formation. Structural relaxations exhibit length-scale dependent behavior, with slower relaxation at the radius of gyration length-scale and faster relaxation at the segmental length-scale, consistent with previous results. The dynamical analysis correlates ion-exchange kinetics to the self-assembly behavior of the complexes.« less
-
He, Yadong; Huang, Jingsong; Sumpter, Bobby G; Kornyshev, Alexei A; Qiao, Rui
2015-01-02
Understanding the dynamic charge storage in nanoporous electrodes with room-temperature ionic liquid electrolytes is essential for optimizing them to achieve supercapacitors with high energy and power densities. Herein, we report coarse-grained molecular dynamics simulations of the cyclic voltammetry of supercapacitors featuring subnanometer pores and model ionic liquids. We show that the cyclic charging and discharging of nanopores are governed by the interplay between the external field-driven ion transport and the sloshing dynamics of ions inside of the pore. The ion occupancy along the pore length depends strongly on the scan rate and varies cyclically during charging/discharging. Unlike that at equilibrium conditions or low scan rates, charge storage at high scan rates is dominated by counterions while the contribution by co-ions is marginal or negative. These observations help explain the perm-selective charge storage observed experimentally. We clarify the mechanisms underlying these dynamic phenomena and quantify their effects on the efficiency of the dynamic charge storage in nanopores.
-
DOE Office of Scientific and Technical Information (OSTI.GOV)
Corbet Jr., Thomas F; Beyeler, Walter E; Vanwestrienen, Dirk
NetFlow Dynamics is a web-accessible analysis environment for simulating dynamic flows of materials on model networks. Performing a simulation requires both the NetFlow Dynamics application and a network model which is a description of the structure of the nodes and edges of a network including the flow capacity of each edge and the storage capacity of each node, and the sources and sinks of the material flowing on the network. NetFlow Dynamics consists of databases for storing network models, algorithms to calculate flows on networks, and a GIS-based graphical interface for performing simulations and viewing simulation results. Simulated flows aremore » dynamic in the sense that flows on each edge of the network and inventories at each node change with time and can be out of equilibrium with boundary conditions. Any number of network models could be simulated using Net Flow Dynamics. To date, the models simulated have been models of petroleum infrastructure. The main model has been the National Transportation Fuels Model (NTFM), a network of U.S. oil fields, transmission pipelines, rail lines, refineries, tank farms, and distribution terminals. NetFlow Dynamics supports two different flow algorithms, the Gradient Flow algorithm and the Inventory Control algorithm, that were developed specifically for the NetFlow Dynamics application. The intent is to add additional algorithms in the future as needed. The ability to select from multiple algorithms is desirable because a single algorithm never covers all analysis needs. The current algorithms use a demand-driven capacity-constrained formulation which means that the algorithms strive to use all available capacity and stored inventory to meet desired flows to sinks, subject to the capacity constraints of each network component. The current flow algorithms are best suited for problems in which a material flows on a capacity-constrained network representing a supply chain in which the material supplied can be stored at each node of the network. In the petroleum models, the flowing materials are crude oil and refined products that can be stored at tank farms, refineries, or terminals (i.e. the nodes of the network). Examples of other network models that could be simulated are currency flowing in a financial network, agricultural products moving to market, or natural gas flowing on a pipeline network.« less
-
A system design of data acquisition and processing for side-scatter lidar
NASA Astrophysics Data System (ADS)
Zhang, ZhanYe; Xie, ChenBo; Wang, ZhenZhu; Kuang, ZhiQiang; Deng, Qian; Tao, ZongMing; Liu, Dong; Wang, Yingjian
2018-03-01
A system for collecting data of Side-Scatter lidar based on Charge Coupled Device (CCD),is designed and implemented. The system of data acquisition is based on Microsoft. Net structure and the language of C# is used to call dynamic link library (DLL) of CCD for realization of the real-time data acquisition and processing. The software stores data as txt file for post data acquisition and analysis. The system has ability to operate CCD device in all-day, automatic, continuous and high frequency data acquisition and processing conditions, which will catch 24-hour information of the atmospheric scatter's light intensity and retrieve the spatial and temporal properties of aerosol particles. The experimental result shows that the system is convenient to observe the aerosol optical characteristics near surface.
-
Spin current induced by a charged tip in a quantum point contact
NASA Astrophysics Data System (ADS)
Shchamkhalova, B. S.
2017-03-01
We show that the charged tip of the probe microscope, which is widely used in studying the electron transport in low-dimensional systems, induces a spin current. The effect is caused by the spin-orbit interaction arising due to an electric field produced by the charged tip. The tip acts as a spin-flip scatterer giving rise to the spin polarization of the net current and the occurrence of a spin density in the system.
-
Local and global anatomy of antibody-protein antigen recognition.
Wang, Meryl; Zhu, David; Zhu, Jianwei; Nussinov, Ruth; Ma, Buyong
2018-05-01
Deciphering antibody-protein antigen recognition is of fundamental and practical significance. We constructed an antibody structural dataset, partitioned it into human and murine subgroups, and compared it with nonantibody protein-protein complexes. We investigated the physicochemical properties of regions on and away from the antibody-antigen interfaces, including net charge, overall antibody charge distributions, and their potential role in antigen interaction. We observed that amino acid preference in antibody-protein antigen recognition is entropy driven, with residues having low side-chain entropy appearing to compensate for the high backbone entropy in interaction with protein antigens. Antibodies prefer charged and polar antigen residues and bridging water molecules. They also prefer positive net charge, presumably to promote interaction with negatively charged protein antigens, which are common in proteomes. Antibody-antigen interfaces have large percentages of Tyr, Ser, and Asp, but little Lys. Electrostatic and hydrophobic interactions in the Ag binding sites might be coupled with Fab domains through organized charge and residue distributions away from the binding interfaces. Here we describe some features of antibody-antigen interfaces and of Fab domains as compared with nonantibody protein-protein interactions. The distributions of interface residues in human and murine antibodies do not differ significantly. Overall, our results provide not only a local but also a global anatomy of antibody structures. Copyright © 2017 John Wiley & Sons, Ltd.
-
Computational studies of sequence-specific driving forces in peptide self-assembly
NASA Astrophysics Data System (ADS)
Jeon, Joohyun
Peptides are biopolymers made from various sequences of twenty different types of amino acids, connected by peptide bonds. There are practically an infinite number of possible sequences and tremendous possible combinations of peptide-peptide interactions. Recently, an increasing number of studies have shown a stark variety of peptide self-assembled nanomaterials whose detailed structures depend on their sequences and environmental factors; these have end uses in medical and bio-electronic applications, for example. To understand the underlying physics of complex peptide self-assembly processes and to delineate sequence specific effects, in this study, I use various simulation tools spanning all-atom molecular dynamics to simple lattice models and quantify the balance of interactions in the peptide self-assembly processes. In contrast to the existing view that peptides' aggregation propensities are proportional to the net sequence hydrophobicity and inversely proportional to the net charge, I show the more nuanced effects of electrostatic interactions, including the cooperative effects between hydrophobic and electrostatic interactions. Notably, I suggest rather unexpected, yet important roles of entropies in the small scale oligomerization processes. Overall, this study broadens our understanding of the role of thermodynamic driving forces in peptide self-assembly.
-
Simulations of curved assemblies in soft matter and biological systems
NASA Astrophysics Data System (ADS)
Qiao, Cong
Viruses are small infectious agents that replicate only inside living cells of other organisms. In the viral life cycle, the self-assembly of the outer protein shell (capsid) is an essential step. We study this process in the hope of shedding light on development of antiviral drugs, gene therapy and other virus-related technologies that can benefit the humankind. More fundamentally, learning about the process of viral capsid assembly can elucidate the assembly mechanisms of a wide range of complex structures. In this work, we use molecular dynamics simulations and coarse-grained computational models to study viral capsid assembly in several situations where geometric constraints play a role in dictating assembly outcomes. We first focus on icosahedral viruses with single-stranded RNA genomes, in which case the capsid usually assembles around the genomic RNA. It is consistently observed in experiments that such viral particles are ''overcharged'', meaning the net negative charge on the viral genome is greater than the net positive charge on the viral capsid. We computationally investigate the mechanisms that lead to ``overcharging'', and more broadly, how the encapsidated genome length is influenced by the capsid. We perform both dynamical simulations of the assembly process and equilibrium calculations to determine the optimal genome length (meaning that which maximizes the assembly yield and/or minimizes the free energy of the assembled virus). We find that the optimal genome length is determined by the interplay between capsid size, net capsid charge, distribution of capsid charge and nucleic acid structures. Our simulations demonstrate that overcharging results from a combination of electrostatic screening and the geometric constraints associated with encapsulating a nucleic acid inside of a spherical virus. We then study the assembly of the immature HIV. In contrast to icosahedral viruses, the immature HIV forms an asymmetric particle, consisting of continuous regularly packed regions with local hexagonal order and vacancies. A similar lattice structure has been observed in experiments in which mutually attractive colloidal particles pack on the surface of a spherical droplet (G. Meng, J. Paulose, D. R. Nelson, and V. N. Manoharan, ''Elastic instability of a crystal growing on a curved surface'', Science 343, 634-637 (2014).), suggesting that the two systems experience a similar form of geometric frustration. We therefore study the adsorption and packing of spherical particles on a spherical template, as a function of the strength and range of interparticle attractions, as well as the radius of the spherical template. We observe that the adsorbed particles form two different classes of packing arrangements, one with icosahedrally ordered topological defects, and the other with highly disordered defects and vacancies. The latter regime is consistent with experiments on colloidal packing on spherical droplets and the immature HIV lattice. Our results suggest that the transition between these regimes is controlled by the range of the interparticle attractions. In the last chapter, we study a model for the assembly and budding of a capsid on a membrane, such as occurs during the exit of the immature HIV virus from a cell. We use a coarse-grained subunit model to represent the capsid proteins, and a fluid membrane model to represent the cell membrane. We find that the size and structure of the assembled capsid depends sensitively on the timescale of budding.
-
NASA Technical Reports Server (NTRS)
Arnott, W. Patrick (Inventor); Chakrabarty, Rajan K. (Inventor); Moosmuller, Hans (Inventor)
2011-01-01
Embodiments of a method for selecting particles, such as based on their morphology, is disclosed. In a particular example, the particles are charged and acquire different amounts of charge, or have different charge distributions, based on their morphology. The particles are then sorted based on their flow properties. In a specific example, the particles are sorted using a differential mobility analyzer, which sorts particles, at least in part, based on their electrical mobility. Given a population of particles with similar electrical mobilities, the disclosed process can be used to sort particles based on the net charge carried by the particle, and thus, given the relationship between charge and morphology, separate the particles based on their morphology.
-
Moosmuller, Hans [Reno, NV; Chakrabarty, Rajan K [Reno, NV; Arnott, W Patrick [Reno, NV
2011-04-26
Embodiments of a method for selecting particles, such as based on their morphology, is disclosed. In a particular example, the particles are charged and acquire different amounts of charge, or have different charge distributions, based on their morphology. The particles are then sorted based on their flow properties. In a specific example, the particles are sorted using a differential mobility analyzer, which sorts particles, at least in part, based on their electrical mobility. Given a population of particles with similar electrical mobilities, the disclosed process can be used to sort particles based on the net charge carried by the particle, and thus, given the relationship between charge and morphology, separate the particles based on their morphology.
-
13 CFR 120.971 - Allowable fees paid by Borrower.
Code of Federal Regulations, 2012 CFR
2012-01-01
... Development Company Loan Program (504) Fees § 120.971 Allowable fees paid by Borrower. (a) CDC fees. The fees a CDC may charge the Borrower in connection with a 504 loan and Debenture are limited to the following: (1) Processing fee. The CDC may charge up to 1.5 percent of the net Debenture proceeds to process...
-
13 CFR 120.971 - Allowable fees paid by Borrower.
Code of Federal Regulations, 2014 CFR
2014-01-01
... Development Company Loan Program (504) Fees § 120.971 Allowable fees paid by Borrower. (a) CDC fees. The fees a CDC may charge the Borrower in connection with a 504 loan and Debenture are limited to the following: (1) Processing fee. The CDC may charge up to 1.5 percent of the net Debenture proceeds to process...
-
13 CFR 120.971 - Allowable fees paid by Borrower.
Code of Federal Regulations, 2011 CFR
2011-01-01
... Development Company Loan Program (504) Fees § 120.971 Allowable fees paid by Borrower. (a) CDC fees. The fees a CDC may charge the Borrower in connection with a 504 loan and Debenture are limited to the following: (1) Processing fee. The CDC may charge up to 1.5 percent of the net Debenture proceeds to process...
-
13 CFR 120.971 - Allowable fees paid by Borrower.
Code of Federal Regulations, 2010 CFR
2010-01-01
... Development Company Loan Program (504) Fees § 120.971 Allowable fees paid by Borrower. (a) CDC fees. The fees a CDC may charge the Borrower in connection with a 504 loan and Debenture are limited to the following: (1) Processing fee. The CDC may charge up to 1.5 percent of the net Debenture proceeds to process...
-
13 CFR 120.971 - Allowable fees paid by Borrower.
Code of Federal Regulations, 2013 CFR
2013-01-01
... Development Company Loan Program (504) Fees § 120.971 Allowable fees paid by Borrower. (a) CDC fees. The fees a CDC may charge the Borrower in connection with a 504 loan and Debenture are limited to the following: (1) Processing fee. The CDC may charge up to 1.5 percent of the net Debenture proceeds to process...
-
Charge-transfer modified embedded atom method dynamic charge potential for Li-Co-O system
NASA Astrophysics Data System (ADS)
Kong, Fantai; Longo, Roberto C.; Liang, Chaoping; Nie, Yifan; Zheng, Yongping; Zhang, Chenxi; Cho, Kyeongjae
2017-11-01
To overcome the limitation of conventional fixed charge potential methods for the study of Li-ion battery cathode materials, a dynamic charge potential method, charge-transfer modified embedded atom method (CT-MEAM), has been developed and applied to the Li-Co-O ternary system. The accuracy of the potential has been tested and validated by reproducing a variety of structural and electrochemical properties of LiCoO2. A detailed analysis on the local charge distribution confirmed the capability of this potential for dynamic charge modeling. The transferability of the potential is also demonstrated by its reliability in describing Li-rich Li2CoO2 and Li-deficient LiCo2O4 compounds, including their phase stability, equilibrium volume, charge states and cathode voltages. These results demonstrate that the CT-MEAM dynamic charge potential could help to overcome the challenge of modeling complex ternary transition metal oxides. This work can promote molecular dynamics studies of Li ion cathode materials and other important transition metal oxides systems that involve complex electrochemical and catalytic reactions.
-
Charge-transfer modified embedded atom method dynamic charge potential for Li-Co-O system.
Kong, Fantai; Longo, Roberto C; Liang, Chaoping; Nie, Yifan; Zheng, Yongping; Zhang, Chenxi; Cho, Kyeongjae
2017-11-29
To overcome the limitation of conventional fixed charge potential methods for the study of Li-ion battery cathode materials, a dynamic charge potential method, charge-transfer modified embedded atom method (CT-MEAM), has been developed and applied to the Li-Co-O ternary system. The accuracy of the potential has been tested and validated by reproducing a variety of structural and electrochemical properties of LiCoO 2 . A detailed analysis on the local charge distribution confirmed the capability of this potential for dynamic charge modeling. The transferability of the potential is also demonstrated by its reliability in describing Li-rich Li 2 CoO 2 and Li-deficient LiCo 2 O 4 compounds, including their phase stability, equilibrium volume, charge states and cathode voltages. These results demonstrate that the CT-MEAM dynamic charge potential could help to overcome the challenge of modeling complex ternary transition metal oxides. This work can promote molecular dynamics studies of Li ion cathode materials and other important transition metal oxides systems that involve complex electrochemical and catalytic reactions.
-
Simulation of a Petri net-based model of the terpenoid biosynthesis pathway.
Hawari, Aliah Hazmah; Mohamed-Hussein, Zeti-Azura
2010-02-09
The development and simulation of dynamic models of terpenoid biosynthesis has yielded a systems perspective that provides new insights into how the structure of this biochemical pathway affects compound synthesis. These insights may eventually help identify reactions that could be experimentally manipulated to amplify terpenoid production. In this study, a dynamic model of the terpenoid biosynthesis pathway was constructed based on the Hybrid Functional Petri Net (HFPN) technique. This technique is a fusion of three other extended Petri net techniques, namely Hybrid Petri Net (HPN), Dynamic Petri Net (HDN) and Functional Petri Net (FPN). The biological data needed to construct the terpenoid metabolic model were gathered from the literature and from biological databases. These data were used as building blocks to create an HFPNe model and to generate parameters that govern the global behaviour of the model. The dynamic model was simulated and validated against known experimental data obtained from extensive literature searches. The model successfully simulated metabolite concentration changes over time (pt) and the observations correlated with known data. Interactions between the intermediates that affect the production of terpenes could be observed through the introduction of inhibitors that established feedback loops within and crosstalk between the pathways. Although this metabolic model is only preliminary, it will provide a platform for analysing various high-throughput data, and it should lead to a more holistic understanding of terpenoid biosynthesis.
-
ER fluid applications to vibration control devices and an adaptive neural-net controller
NASA Astrophysics Data System (ADS)
Morishita, Shin; Ura, Tamaki
1993-07-01
Four applications of electrorheological (ER) fluid to vibration control actuators and an adaptive neural-net control system suitable for the controller of ER actuators are described: a shock absorber system for automobiles, a squeeze film damper bearing for rotational machines, a dynamic damper for multidegree-of-freedom structures, and a vibration isolator. An adaptive neural-net control system composed of a forward model network for structural identification and a controller network is introduced for the control system of these ER actuators. As an example study of intelligent vibration control systems, an experiment was performed in which the ER dynamic damper was attached to a beam structure and controlled by the present neural-net controller so that the vibration in several modes of the beam was reduced with a single dynamic damper.
-
12 CFR Appendix C to Part 325 - Risk-Based Capital for State Non-Member Banks: Market Risk
Code of Federal Regulations, 2012 CFR
2012-01-01
... instrument is a covered debt instrument that is subject to a non-zero specific risk capital charge. (A) For... indices. (iii) A bank must multiply the absolute value of the current market value of each net long or... conversion. (iii)(A) A bank must multiply the absolute value of the current market value of each net long or...
-
Onwujekwe, Obinna; Hanson, Kara; Fox-Rushby, Julia
2004-01-01
Objective To explore the equity implications of insecticide-treated nets (ITN) distribution programmes that are based on user charges. Methods A questionnaire was used to collect information on previous purchase of untreated nets and hypothetical willingness to pay (WTP) for ITNs from a random sample of householders. A second survey was conducted one month later to collect information on actual purchases of ITNs. An economic status index was used for characterizing inequity. Major findings The lower economic status quintiles were less likely to have previously purchased untreated nets and also had a lower hypothetical and actual WTP for ITNs. Conclusion ITN distribution programmes need to take account of the diversity in WTP for ITNs if they are to ensure equity in access to the nets. This could form part of the overall poverty reduction strategy. PMID:15023234
-
Effects of Discrete Charge Clustering in Simulations of Charged Interfaces.
Grime, John M A; Khan, Malek O
2010-10-12
A system of counterions between charged surfaces is investigated, with the surfaces represented by uniform charged planes and three different arrangements of discrete surface charges - an equispaced grid and two different clustered arrangements. The behaviors of a series of systems with identical net surface charge density are examined, with particular emphasis placed on the long ranged corrections via the method of "charged slabs" and the effects of the simulation cell size. Marked differences are observed in counterion distributions and the osmotic pressure dependent on the particular representation of the charged surfaces; the uniformly charged surfaces and equispaced grids of discrete charge behave in a broadly similar manner, but the clustered systems display a pronounced decrease in osmotic pressure as the simulation size is increased. The influence of the long ranged correction is shown to be minimal for all but the very smallest of system sizes.
-
Plasma bullet current measurements in a free-stream helium capillary jet
NASA Astrophysics Data System (ADS)
Oh, Jun-Seok; Walsh, James L.; Bradley, James W.
2012-06-01
A commercial current monitor has been used to measure the current associated with plasma bullets created in both the positive and negative half cycles of the sinusoidal driving voltage sustaining a plasma jet. The maximum values of the positive bullet current are typically ˜750 µA and persist for 10 µs, while the peaks in the negative current of several hundred μA are broad, persisting for about 40 µs. From the time delay of the current peaks with increasing distance from the jet nozzle, an average bullet propagation speed has been measured; the positive and negative bullets travel at 17.5 km s-1 and 3.9 km s-1 respectively. The net space charge associated with the bullet(s) has also been calculated; the positive and negative bullets contain a similar net charge of the order of 10-9 C measured at all monitor positions, with estimated charged particle densities nb of ˜1010-1011 cm-3 in the bullet.
-
Gharu, Lavina; Ringe, Rajesh; Satyakumar, Anupindi; Patil, Ajit; Bhattacharya, Jayanta
2011-02-01
Abstract HIV-1 clade C is the major subtype circulating in India and preferentially uses CCR5 during the entire disease course. We have recently shown that env clones from an Indian patient; NARI-VB105 uses multiple coreceptors for entry and was presented with an unusual V3 loop sequence giving rise to high net V3 loop positive charges. Here we show that env clones belonging to subtype C obtained from an AIDS patient, NARI-VB52, use CXCR6 and CCR8 in addition to CCR5 for entry. However, unlike the NARI-105 patient, the env clones contained a low V3 loop net charge of +3 with a conserved GPGQ motif typical of CCR5 using subtype C strains, indicating that residues outside the V3 loop contributed to extended coreceptor use in this particular patient.
-
Optical pumping of the electronic and nuclear spin of single charge-tunable quantum dots.
Bracker, A S; Stinaff, E A; Gammon, D; Ware, M E; Tischler, J G; Shabaev, A; Efros, Al L; Park, D; Gershoni, D; Korenev, V L; Merkulov, I A
2005-02-04
We present a comprehensive examination of optical pumping of spins in individual GaAs quantum dots as we change the net charge from positive to neutral to negative with a charge-tunable heterostructure. Negative photoluminescence polarization memory is enhanced by optical pumping of ground state electron spins, which we prove with the first measurements of the Hanle effect on an individual quantum dot. We use the Overhauser effect in a high longitudinal magnetic field to demonstrate efficient optical pumping of nuclear spins for all three charge states of the quantum dot.
-
Optical Pumping of the Electronic and Nuclear Spin of Single Charge-Tunable Quantum Dots
NASA Astrophysics Data System (ADS)
Bracker, A. S.; Stinaff, E. A.; Gammon, D.; Ware, M. E.; Tischler, J. G.; Shabaev, A.; Efros, Al. L.; Park, D.; Gershoni, D.; Korenev, V. L.; Merkulov, I. A.
2005-02-01
We present a comprehensive examination of optical pumping of spins in individual GaAs quantum dots as we change the net charge from positive to neutral to negative with a charge-tunable heterostructure. Negative photoluminescence polarization memory is enhanced by optical pumping of ground state electron spins, which we prove with the first measurements of the Hanle effect on an individual quantum dot. We use the Overhauser effect in a high longitudinal magnetic field to demonstrate efficient optical pumping of nuclear spins for all three charge states of the quantum dot.
-
Gupta, Ujjwal; Reber, Arthur C; Clayborne, Penee A; Melko, Joshua J; Khanna, Shiv N; Castleman, A W
2008-12-01
Synergistic studies of bismuth doped tin clusters combining photoelectron spectra with first principles theoretical investigations establish that highly charged Zintl ions, observed in the condensed phase, can be stabilized as isolated gas phase clusters through atomic substitution that preserves the overall electron count but reduces the net charge and thereby avoids instability because of coulomb repulsion. Mass spectrometry studies reveal that Sn(8)Bi(-), Sn(7)Bi(2)(-), and Sn(6)Bi(3)(-) exhibit higher abundances than neighboring species, and photoelectron spectroscopy show that all of these heteroatomic gas phase Zintl analogues (GPZAs) have high adiabatic electron detachment energies. Sn(6)Bi(3)(-) is found to be a particularly stable cluster, having a large highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap. Theoretical calculations demonstrate that the Sn(6)Bi(3)(-) cluster is isoelectronic with the well know Sn(9)(-4) Zintl ion; however, the fluxionality reported for Sn(9)(-4) is suppressed by substituting Sn atoms with Bi atoms. Thus, while the electronic stability of the clusters is dominated by electron count, the size and position of the atoms affects the dynamics of the cluster as well. Substitution with Bi enlarges the cage compared with Sn(9)(-4) making it favorable for endohedral doping, findings which suggest that these cages may find use for building blocks of cluster assembled materials.
-
Isoelectric Point, Electric Charge, and Nomenclature of the Acid-Base Residues of Proteins
ERIC Educational Resources Information Center
Maldonado, Andres A.; Ribeiro, Joao M.; Sillero, Antonio
2010-01-01
The main object of this work is to present the pedagogical usefulness of the theoretical methods, developed in this laboratory, for the determination of the isoelectric point (pI) and the net electric charge of proteins together with some comments on the naming of the acid-base residues of proteins. (Contains 8 figures and 4 tables.)
-
Orientation Control of Interfacial Magnetism at La 0.67Sr 0.33MnO 3/SrTiO 3 Interfaces
DOE Office of Scientific and Technical Information (OSTI.GOV)
Guo, Er-Jia; Charlton, Timothy; Ambaye, Haile
Understanding the magnetism at the interface between a ferromagnet and an insulator is essential because the commonly posited magnetic “dead” layer close to an interface can be problematic in magnetic tunnel junctions. Previously, degradation of the magnetic interface was attributed to charge discontinuity across the interface. In this paper, the interfacial magnetism was investigated using three identically prepared La 0.67Sr 0.33MnO 3 (LSMO) thin films grown on different oriented SrTiO 3 (STO) substrates by polarized neutron reflectometry. In all cases the magnetization at the LSMO/STO interface is larger than the film bulk. We show that the interfacial magnetization is largestmore » across the LSMO/STO interfaces with (001) and (111) orientations, which have the largest net charge discontinuities across the interfaces. In contrast, the magnetization of LSMO/STO across the (110) interface, the orientation with no net charge discontinuity, is the smallest of the three orientations. We show that a magnetically degraded interface is not intrinsic to LSMO/STO heterostructures. Finally, the approach to use different crystallographic orientations provides a means to investigate the influence of charge discontinuity on the interfacial magnetization.« less
-
NASA Astrophysics Data System (ADS)
Mishra, Smruti; Meher, Geetanjali; Chakraborty, Hirak
2017-11-01
Intrinsically disordered proteins (IDPs) are under intense analysis due to their structural flexibility and importance in biological functions. Minuscule modulation in the microenvironment induces significant conformational changes in IDPs, and these non-native conformations of the IDPs often induce aggregation and cause cell death. Changes in the membrane composition often change the microenvironment, which promote conformational change and aggregation of IDPs. κ-Casein, an important milk protein, belongs to the class of IDPs containing net negative charges. In this present work, we have studied the interaction of κ-casein with cetyltrimethyl ammonium bromide (CTAB), a positively charged surfactant, utilizing various steady state fluorescence, time-resolved fluorescence and circular dichroism spectroscopy. Our results clearly indicate that κ-casein undergoes at least two conformational transitions in presence of various concentrations of CTAB. The intrinsically disordered κ-casein assumes a partially folded conformation at lower concentration of CTAB, which adopts an unstructured conformation at higher concentration of CTAB. The partially folded conformation of κ-casein at a lower CTAB concentration might be induced by the favorable electrostatic interaction between the positively charged surfactant headgroup and net negative charges of the protein, whereas surfactant nature of CTAB is being pronounced at higher concentration of CTAB.
-
Orientation Control of Interfacial Magnetism at La 0.67Sr 0.33MnO 3/SrTiO 3 Interfaces
Guo, Er-Jia; Charlton, Timothy; Ambaye, Haile; ...
2017-05-16
Understanding the magnetism at the interface between a ferromagnet and an insulator is essential because the commonly posited magnetic “dead” layer close to an interface can be problematic in magnetic tunnel junctions. Previously, degradation of the magnetic interface was attributed to charge discontinuity across the interface. In this paper, the interfacial magnetism was investigated using three identically prepared La 0.67Sr 0.33MnO 3 (LSMO) thin films grown on different oriented SrTiO 3 (STO) substrates by polarized neutron reflectometry. In all cases the magnetization at the LSMO/STO interface is larger than the film bulk. We show that the interfacial magnetization is largestmore » across the LSMO/STO interfaces with (001) and (111) orientations, which have the largest net charge discontinuities across the interfaces. In contrast, the magnetization of LSMO/STO across the (110) interface, the orientation with no net charge discontinuity, is the smallest of the three orientations. We show that a magnetically degraded interface is not intrinsic to LSMO/STO heterostructures. Finally, the approach to use different crystallographic orientations provides a means to investigate the influence of charge discontinuity on the interfacial magnetization.« less
-
Active charge trapping control in dielectrics under ionizing radiation
NASA Astrophysics Data System (ADS)
Dominguez-Pumar, M.; Bheesayagari, C.; Gorreta, S.; Pons-Nin, J.
2017-12-01
Charge trapping is is a design and reliability factor in plasma sensors. Examples can be found in microchannel plate detectors in plasma analyzers, where multiple layers have been devised to ensure filled trapped electrons for enhanced secondary emission [1]. Charge trap mapping is used to recover distortion in telescope CCDs [2]. Specific technologies are designed to mitigate the effect of ionizing radiation in monolithic Active Pixel Sensors [3]. We report in this paper a control loop designed to control charge in Metal-Oxide-Semiconductor capacitors. We find that the net trapped charge in the device can be set within some limits to arbitrary values that can be changed with time. The control loop periodically senses the net trapped charge by detecting shifts in the capacitance vs voltage characteristic, and generates adequate waveform sequences to keep the trapped charge at the desired level [4]. The waveforms continuously applied have been chosen to provide different levels of charge injection into the dielectric. The control generates the adequate average charge injection to reach and maintain the desired level of trapped charge, compensating external disturbances. We also report that this control can compensate charge generated by ionizing radiation. Experiments will be shown in which this compensation is obtained with X-rays and gamma radiation. The presented results open the possibility of applying active compensation techniques for the first time in a wide number of devices such as radiation sensors, MOS transistors and other devices. The continuous drive towards integration may allow the implementation of this type of controls in devices needing to reject external disturbances, or needing to optimize their response to radiation or ion fluxes. References: [1] patent US 2009/0212680 A1. [2] A&A 534, A20 (2011). [3] Hemperek, Nucl. Instr. and Meth. in Phys. Res. Sect. A.796, pp 8-12, 2015. [4] Dominguez, IEEE Trans. Ind. Electr, 64 (4), 3023-3029, 2017.
-
Li, Hui; Zeng, Xiao Cheng
2012-03-27
Born-Oppenheim quantum molecular dynamics (QMD) simulations are performed to investigate wetting, diffusive, and interfacial properties of water nanodroplets in contact with a graphene sheet or a monolayer boron-nitride (BN) sheet. Contact angles of the water nanodroplets on the two sheets are computed for the first time using QMD simulations. Structural and dynamic properties of the water droplets near the graphene or BN sheet are also studied to gain insights into the interfacial interaction between the water droplet and the substrate. QMD simulation results are compared with those from previous classic MD simulations and with the experimental measurements. The QMD simulations show that the graphene sheet yields a contact angle of 87°, while the monolayer BN sheet gives rise to a contact angle of 86°. Hence, like graphene, the monolayer BN sheet is also weakly hydrophobic, even though the BN bonds entail a large local dipole moment. QMD simulations also show that the interfacial water can induce net positive charges on the contacting surface of the graphene and monolayer BN sheets, and such charge induction may affect electronic structure of the contacting graphene in view that graphene is a semimetal. Contact angles of nanodroplets of water in a supercooled state on the graphene are also computed. It is found that under the supercooled condition, water nanodroplets exhibit an appreciably larger contact angle than under the ambient condition. © 2012 American Chemical Society
-
Schreiber, H; Steinhauser, O
1992-12-05
In this paper we present a model system of a solvated polypeptide, which is a suitable reference platform for the systematic exploration of methods for taming artifacts introduced by an incorrect treatment of long-range Coulomb forces. The essential feature of the system composed of an alpha-helical peptide and 1021 water molecules is the strict neutrality of all charge groups. The dynamical properties of the peptide, i.e. unfolding or maintenance of the helix, already give first hints on the influence of boundary effects. A rigorous and deeper insight is gained, however, if analyzing the system by means of the generalized Kirkwood g-factor, which projects the net dipole moment of concentric spheres onto the respective dipole moment of the reference charge group. The g-factor is a global measure for, and a sensitive probe of, the orientational structure, which in its turn reflects even the smallest inconsistencies in the treatment of long-range forces. While the cut-off scheme failed the g-factor test, the "reaction field" method, the simplest cut-off correction scheme, enables a consistent description. In other words, with the aid of the reaction field, the correct orientational structure is restored. As a consequence, the helix stability is regained and we were able to calculate the dielectric constant epsilon approximately 55 to 60 for our system, which is slightly below the corresponding value epsilon SPC = 66 of the pure solvent.
-
Vembanur, Srivathsan; Venkateshwaran, Vasudevan; Garde, Shekhar
2014-04-29
We focus on the conformational stability, structure, and dynamics of hydrophobic/charged homopolymers and heteropolymers at the vapor-liquid interface of water using extensive molecular dynamics simulations. Hydrophobic polymers collapse into globular structures in bulk water but unfold and sample a broad range of conformations at the vapor-liquid interface of water. We show that adding a pair of charges to a hydrophobic polymer at the interface can dramatically change its conformations, stabilizing hairpinlike structures, with molecular details depending on the location of the charged pair in the sequence. The translational dynamics of homopolymers and heteropolymers are also different, whereas the homopolymers skate on the interface with low drag, the tendency of charged groups to remain hydrated pulls the heteropolymers toward the liquid side of the interface, thus pinning them, increasing drag, and slowing the translational dynamics. The conformational dynamics of heteropolymers are also slower than that of the homopolymer and depend on the location of the charged groups in the sequence. Conformational dynamics are most restricted for the end-charged heteropolymer and speed up as the charge pair is moved toward the center of the sequence. We rationalize these trends using the fundamental understanding of the effects of the interface on primitive pair-level interactions between two hydrophobic groups and between oppositely charged ions in its vicinity.
-
Anany, H.; Chen, W.; Pelton, R.; Griffiths, M. W.
2011-01-01
The ability of phages to specifically interact with and lyse their host bacteria makes them ideal antibacterial agents. The range of applications of bacteriophage can be extended by their immobilization on inert surfaces. A novel method for the oriented immobilization of bacteriophage has been developed. The method was based on charge differences between the bacteriophage head, which exhibits an overall net negative charge, and the tail fibers, which possess an overall net positive charge. Hence, the head would be more likely to attach to positively charged surfaces, leaving the tails free to capture and lyse bacteria. Cellulose membranes modified so that they had a positive surface charge were used as the support for phage immobilization. It was established that the number of infective phages immobilized on the positively charged cellulose membranes was significantly higher than that on unmodified membranes. Cocktails of phages active against Listeria or Escherichia coli immobilized on these membranes were shown to effectively control the growth of L. monocytogenes and E. coli O157:H7 in ready-to-eat and raw meat, respectively, under different storage temperatures and packaging conditions. The phage storage stability was investigated to further extend their industrial applications. It was shown that lyophilization can be used as a phage-drying method to maintain their infectivity on the newly developed bioactive materials. In conclusion, utilizing the charge difference between phage heads and tails provided a simple technique for oriented immobilization applicable to a wide range of phages and allowed the retention of infectivity. PMID:21803890
-
NASA Technical Reports Server (NTRS)
Marshall, J.; Weislogel, M.; Jacobson, T.
1999-01-01
The bulk behavior of dispersed, fluidized, or undispersed stationary granular systems cannot be fully understood in terms of adhesive/cohesive properties without understanding the role of electrostatic forces acting at the level of the grains themselves. When grains adhere to a surface, or come in contact with one another in a stationary bulk mass, it is difficult to measure the forces acting on the grains, and the forces themselves that induced the cohesion and adhesion are changed. Even if a single grain were to be scrutinized in the laboratory, it might be difficult, perhaps impossible, to define the distribution and character of surface charging and the three-dimensional relationship that charges (electrons, holes) have to one another. The hypothesis that we propose to test in microgravity (for dielectric materials) is that adhesion and cohesion of granular matter are mediated primarily by dipole forces that do not require the presence of a net charge; in fact, nominally electrically neutral materials should express adhesive and cohesive behavior when the neutrality results from a balance of positive and negative charge carriers. Moreover, the use of net charge alone as a measure of the electrical nature of grain-to-grain relationships within a granular mass may be misleading. We believe that the dipole forces arise from the presence of randomly-distributed positive and negative fixed charge carriers on grains that give rise to a resultant dipole moment. These dipole forces have long-range attraction. Random charges are created whenever there is triboelectrical activity of a granular mass, that is, whenever the grains experience contact/separation sequences or friction.
-
Ion-induced nucleation in solution: promotion of solute nucleation in charged levitated droplets.
Draper, Neil D; Bakhoum, Samuel F; Haddrell, Allen E; Agnes, George R
2007-09-19
We have investigated the nucleation and growth of sodium chloride in both single quiescent charged droplets and charged droplet populations that were levitated in an electrodynamic levitation trap (EDLT). In both cases, the magnitude of a droplet's net excess charge (ions(DNEC)) influenced NaCl nucleation and growth, albeit in different capacities. We have termed the phenomenon ion-induced nucleation in solution. For single quiescent levitated droplets, an increase in ions(DNEC) resulted in a significant promotion of NaCl nucleation, as determined by the number of crystals observed. For levitated droplet populations, a change in NaCl crystal habit, from regular cubic shapes to dome-shaped dendrites, was observed once a surface charge density threshold of -9 x 10(-4) e.nm(-2) was surpassed. Although promotion of NaCl nucleation was observed for droplet population experiments, this can be attributed in part to the increased rate of solvent evaporation observed for levitated droplet populations having a high net charge. Promotion of nucleation was also observed for two organic acids, 2,4,6-trihydroxyacetophenone monohydrate (THAP) and alpha-cyano-4-hydroxycinnamic acid (CHCA). These results are of direct relevance to processes that occur in both soft-ionization techniques for mass spectrometry and to a variety of industrial processes. To this end, we have demonstrated the use of ion-induced nucleation in solution to form ammonium nitrate particles from levitated droplets to be used in in vitro toxicology studies of ambient particle types.
-
Multibody dynamics driving GNC and system design in tethered nets for active debris removal
NASA Astrophysics Data System (ADS)
Benvenuto, Riccardo; Lavagna, Michèle; Salvi, Samuele
2016-07-01
Debris removal in Earth orbits is an urgent issue to be faced for space exploitation durability. Among different techniques, tethered-nets present appealing benefits and some open points to fix. Former and latter are discussed in the paper, supported by the exploitation of a multibody dynamics tool. With respect to other proposed capture mechanisms, tethered-net solutions are characterised by a safer capturing distance, a passive angular momentum damping effect and the highest flexibility to unknown shape, material and attitude of the target to interface with. They also allow not considering the centre of gravity alignment with thrust axis as a constraint, as it is for any rigid link solution. Furthermore, the introduction of a closing thread around the net perimeter ensures safer and more reliable grasping and holding. In the paper, a six degrees of freedom multibody dynamics simulator is presented: it was developed at Politecnico di Milano - Department of Aerospace Science and Technologies - and it is able to describe the orbital and attitude dynamics of tethered-nets systems and end-bodies during different phases, with great flexibility in dealing with different topologies and configurations. Critical phases as impact and wrapping are analysed by simulation to address the tethered-stack controllability. It is shown how the role of contact modelling is fundamental to describe the coupled dynamics: it is demonstrated, as a major novel contribution, how friction between the net and a tumbling target allows reducing its angular motion, stabilizing the system and allowing safer towing operations. Moreover, the so-called tethered space tug is analysed: after capture, the two objects, one passive and one active, are connected by the tethered-net flexible link, the motion of the system being excited by the active spacecraft thrusters. The critical modes prevention during this phase, by means of a closed-loop control synthesis is shown. Finally, the connection between flexible dynamics and capture system design is highlighted, giving engineering answers to most challenging open points to lead to a ready to flight solution.
-
Gu, Bin; Smyth, Maeve; Kohanoff, Jorge
2014-11-28
Using first-principles molecular dynamics simulations, we have investigated the notion that amino acids can play a protective role when DNA is exposed to excess electrons produced by ionizing radiation. In this study we focus on the interaction of glycine with the DNA nucleobase thymine. We studied thymine-glycine dimers and a condensed phase model consisting of one thymine molecule solvated in amorphous glycine. Our results show that the amino acid acts as a protective agent for the nucleobase in two ways. If the excess electron is initially captured by the thymine, then a proton is transferred in a barrier-less way from a neighboring hydrogen-bonded glycine. This stabilizes the excess electron by reducing the net partial charge on the thymine. In the second mechanism the excess electron is captured by a glycine, which acts as a electron scavenger that prevents electron localization in DNA. Both these mechanisms introduce obstacles to further reactions of the excess electron within a DNA strand, e.g. by raising the free energy barrier associated with strand breaks.
-
Relativistic impulse dynamics.
Swanson, Stanley M
2011-08-01
Classical electrodynamics has some annoying rough edges. The self-energy of charges is infinite without a cutoff. The calculation of relativistic trajectories is difficult because of retardation and an average radiation reaction term. By reconceptuallizing electrodynamics in terms of exchanges of impulses rather than describing it by forces and potentials, we eliminate these problems. A fully relativistic theory using photonlike null impulses is developed. Numerical calculations for a two-body, one-impulse-in-transit model are discussed. A simple relationship between center-of-mass scattering angle and angular momentum was found. It reproduces the Rutherford cross section at low velocities and agrees with the leading term of relativistic distinguishable-particle quantum cross sections (Møller, Mott) when the distance of closest approach is larger than the Compton wavelength of the particle. Magnetism emerges as a consequence of viewing retarded and advanced interactions from the vantage point of an instantaneous radius vector. Radiation reaction becomes the local conservation of energy-momentum between the radiating particle and the emitted impulse. A net action is defined that could be used in developing quantum dynamics without potentials. A reinterpretation of Newton's laws extends them to relativistic motion.
-
Vorticity generation and jetting caused by a laser-induced optical breakdown
NASA Astrophysics Data System (ADS)
Wang, Jonathan; Buchta, David; Freund, Jonathan
2017-11-01
A focused laser can cause optical breakdown of a gas that absorbs energy and can seed ignition. The local hydrodynamics are complex. The breakdown is observed to produce vorticity that subsequently collects into a jetting flow towards the laser source. The strength and the very direction of the jet is observed to be sensitive to the plasma kernel geometry. We use detailed numerical simulations to examine the short-time (< 1 μ s) dynamics leading to this vorticity and jetting. The simulation employs a two-temperature model, free-electron generation by multi-photon ionization, absorption of laser energy by inverse Bremsstrahlung, and 11 charged and neutral species for air. We quantify the early-time contributions of different thermodynamic and gas-dynamic effects to the baroclinic torque. It is found that the breakdown produces compression waves within the plasma kernel, and that the mismatch in their strengths precipitates the involution of the plasma remnants and yields the net vorticity that ultimately develops into the jet. We also quantify the temperature distribution and local strain rates and demonstrate their importance in seeding ignition in non-homogeneous hydrogen/air mixtures.
-
Determination of Protein Surface Hydration by Systematic Charge Mutations
NASA Astrophysics Data System (ADS)
Yang, Jin; Jia, Menghui; Qin, Yangzhong; Wang, Dihao; Pan, Haifeng; Wang, Lijuan; Xu, Jianhua; Zhong, Dongping; Dongping Zhong Collaboration; Jianhua Xu Collaboration
Protein surface hydration is critical to its structural stability, flexibility, dynamics and function. Recent observations of surface solvation on picosecond time scales have evoked debate on the origin of such relatively slow motions, from hydration water or protein charged sidechains, especially with molecular dynamics simulations. Here, we used a unique nuclease with a single tryptophan as a local probe and systematically mutated neighboring three charged residues to differentiate the contributions from hydration water and charged sidechains. By mutations of alternative one and two and all three charged residues, we observed slight increases in the total tryptophan Stokes shifts with less neighboring charged residue(s) and found insensitivity of charged sidechains to the relaxation patterns. The dynamics is correlated with hydration water relaxation with the slowest time in a dense charged environment and the fastest time at a hydrophobic site. On such picosecond time scales, the protein surface motion is restricted. The total Stokes shifts are dominantly from hydration water relaxation and the slow dynamics is from water-driven relaxation, coupled with local protein fluctuations.
-
MAP, MAC, and vortex-rings configurations in the Weinberg-Salam model
NASA Astrophysics Data System (ADS)
Teh, Rosy; Ng, Ban-Loong; Wong, Khai-Ming
2015-11-01
We report on the presence of new axially symmetric monopoles, antimonopoles and vortex-rings solutions of the SU(2)×U(1) Weinberg-Salam model of electromagnetic and weak interactions. When the ϕ-winding number n = 1, and 2, the configurations are monopole-antimonopole pair (MAP) and monopole-antimonopole chain (MAC) with poles of alternating sign magnetic charge arranged along the z-axis. Vortex-rings start to appear from the MAP and MAC configurations when the winding number n = 3. The MAP configurations possess zero net magnetic charge whereas the MAC configurations possess net magnetic charge of 4 πn / e. In the MAP configurations, the monopole-antimonopole pair is bounded by the Z0 field flux string and there is an electromagnetic current loop encircling it. The monopole and antimonopole possess magnetic charges ± 4πn/e sin2θW respectively. In the MAC configurations there is no string connecting the monopole and the adjacent antimonopole and they possess magnetic charges ± 4 πn/e respectively. The MAC configurations possess infinite total energy and zero magnetic dipole moment whereas the MAP configurations which are actually sphalerons possess finite total energy and magnetic dipole moment. The configurations were investigated for varying values of Higgs self-coupling constant 0 ≤ λ ≤ 40 at Weinberg angle θW = π/4.
-
Sistrom, Christopher Lee; McKay, Niccie L
2005-06-01
This study examined financial data reported by Florida hospitals concerning costs, charges, and revenues related to imaging services. Financial reports to the Florida Hospital Uniform Reporting System by all licensed acute care facilities for fiscal year 2002 were used to calculate four financial indices on a per procedure basis. These included charge, net revenue, operating expense (variable cost), and contribution margin. Analysis, stratified by cost center (imaging modality), tested the effects of bed size, ownership, teaching status, and urban or rural status on the four indices. The mean operating expense and charge per procedure were as follows: computed tomography (CT): $51 and $1565; x-ray and ultrasound: $55 and $410; nuclear medicine (NM): $135 and $1138; and magnetic resonance imaging (MRI): $165 and $2048. With all four modalities, for-profit hospitals had higher charges than not-for-profit and public facilities. Excepting NM, however, the difference by ownership disappeared when considering net revenue. Operating expense did not differ by ownership type or bed size. Operating expense (variable cost) per procedure is considerably lower for CT than for MRI. Consequently, when diagnostically equivalent, CT is preferable to MRI in terms of costs for hospitals. If the cost structure of nonhospital imaging is at all similar to hospitals, the profit potential for performing CT and MRI seems to be substantial, which has relevance to the issue of imaging self-referral.
-
NASA Technical Reports Server (NTRS)
Mumaw, Susan J. (Inventor); Evers, Jeffrey (Inventor); Craig, Calvin L., Jr. (Inventor); Walker, Stuart D. (Inventor)
2001-01-01
The invention is a circuit and method of limiting the charging current voltage from a power supply net work applied to an individual cell of a plurality of cells making up a battery being charged in series. It is particularly designed for use with batteries that can be damaged by overcharging, such as Lithium-ion type batteries. In detail. the method includes the following steps: 1) sensing the actual voltage level of the individual cell; 2) comparing the actual voltage level of the individual cell with a reference value and providing an error signal representative thereof; and 3) by-passing the charging current around individual cell necessary to keep the individual cell voltage level generally equal a specific voltage level while continuing to charge the remaining cells. Preferably this is accomplished by by-passing the charging current around the individual cell if said actual voltage level is above the specific voltage level and allowing the charging current to the individual cell if the actual voltage level is equal or less than the specific voltage level. In the step of bypassing the charging current, the by-passed current is transferred at a proper voltage level to the power supply. The by-pass circuit a voltage comparison circuit is used to compare the actual voltage level of the individual cell with a reference value and to provide an error signal representative thereof. A third circuit, designed to be responsive to the error signal, is provided for maintaining the individual cell voltage level generally equal to the specific voltage level. Circuitry is provided in the third circuit for bypassing charging current around the individual cell if the actual voltage level is above the specific voltage level and transfers the excess charging current to the power supply net work. The circuitry also allows charging of the individual cell if the actual voltage level is equal or less than the specific voltage level.
-
Pasupuleti, Mukesh; Walse, Björn; Svensson, Bo; Malmsten, Martin; Schmidtchen, Artur
2008-09-02
The anaphylatoxin C3a and its inactivated derivative C3adesArg, generated during complement activation, exert direct antimicrobial effects, mediated via its C-terminal region [Nordahl et al. (2004) Proc. Natl. Acad. Sci. U.S.A. 101, 16879-16884]. During evolution, this region of C3a displays subtle changes in net charge, while preserving a moderate but variable amphipathicity [Pasupuleti et al. (2007) J. Biol. Chem. 282, 2520-2528]. In this study, we mimic these evolutionary changes, employing a design approach utilizing selected amino acid substitutions at strategic and structurally relevant positions in the original human C3a peptide CNYITELRRQHARASHLGLA, followed by structure-activity studies incorporating sequence-dependent QSAR models as tools for generation of C3a peptide variants with enhanced effects. While the native peptide and related amphipathic analogues of moderate positive net charge were active against the Gram-negative Escherichia coli, activity against the Gram-positive Staphylococcus aureus was primarily observed for peptides characterized by a combination of a relatively high net charge (+6-7) and a propensity to adopt an alpha-helical conformation with amphipathic character. Such increased helicity and charge also conferred activity against the fungus Candida albicans. A central histidine residue (H11), evolutionarily conserved among vertebrates, conferred high selectivity toward microbes, while substitutions with leucine rendered the peptides hemolytic. Selected C3a analogues retained their specificity against staphylococci in the presence of human plasma, while showing low cytotoxicity. The work illustrates structure-activity relationships underlying the function and specificity of antimicrobial C3a and related analogues and provides insights into the forces that drive evolution of antimicrobial peptides.
-
Phosphorylation-dependent mineral-type specificity for apatite-binding peptide sequences.
Addison, William N; Miller, Sharon J; Ramaswamy, Janani; Mansouri, Ahmad; Kohn, David H; McKee, Marc D
2010-12-01
Apatite-binding peptides discovered by phage display provide an alternative design method for creating functional biomaterials for bone and tooth tissue repair. A limitation of this approach is the absence of display peptide phosphorylation--a post-translational modification important to mineral-binding proteins. To refine the material specificity of a recently identified apatite-binding peptide, and to determine critical design parameters (net charge, charge distribution, amino acid sequence and composition) controlling peptide affinity for mineral, we investigated the effects of phosphorylation and sequence scrambling on peptide adsorption to four different apatites (bone-like mineral, and three types of apatite containing initially 0, 5.6 and 10.5% carbonate). Phosphorylation of the VTKHLNQISQSY peptide (VTK peptide) led to a 10-fold increase in peptide adsorption (compared to nonphosphorylated peptide) to bone-like mineral, and a 2-fold increase in adsorption to the carbonated apatite, but there was no effect of phosphorylation on peptide affinity to pure hydroxyapatite (without carbonate). Sequence scrambling of the nonphosphorylated VTK peptide enhanced its specificity for the bone-like mineral, but scrambled phosphorylated VTK peptide (pVTK) did not significantly alter mineral-binding suggesting that despite the importance of sequence order and/or charge distribution to mineral-binding, the enhanced binding after phosphorylation exceeds any further enhancement by altered sequence order. Osteoblast culture mineralization was dose-dependently inhibited by pVTK and to a significantly lesser extent by scrambled pVTK, while the nonphosphorylated and scrambled forms had no effect, indicating that inhibition of osteoblast mineralization is dependent on both peptide sequence and charge. Computational modeling of peptide-mineral interactions indicated a favorable change in binding energy upon phosphorylation that was unaffected by scrambling. In conclusion, phosphorylation of serine residues increases peptide specificity for bone-like mineral, whose adsorption is determined primarily by sequence composition and net charge as opposed to sequence order. However, sequence order in addition to net charge modulates the mineralization of osteoblast cultures. The ability of such peptides to inhibit mineralization has potential utility in the management of pathologic calcification. Copyright © 2010 Elsevier Ltd. All rights reserved.
-
Electric Double-Layer Interaction between Dissimilar Charge-Conserved Conducting Plates.
Chan, Derek Y C
2015-09-15
Small metallic particles used in forming nanostructured to impart novel optical, catalytic, or tribo-rheological can be modeled as conducting particles with equipotential surfaces that carry a net surface charge. The value of the surface potential will vary with the separation between interacting particles, and in the absence of charge-transfer or electrochemical reactions across the particle surface, the total charge of each particle must also remain constant. These two physical conditions require the electrostatic boundary condition for metallic nanoparticles to satisfy an equipotential whole-of-particle charge conservation constraint that has not been studied previously. This constraint gives rise to a global charge conserved constant potential boundary condition that results in multibody effects in the electric double-layer interaction that are either absent or are very small in the familiar constant potential or constant charge or surface electrochemical equilibrium condition.
-
Shotorban, B
2015-10-01
A master equation was formulated to study intrinsic charge fluctuations of a grain in a plasma as ions and primary electrons are attached to the grain through collisional collection, and secondary electrons are emitted from the grain. Two different plasmas with Maxwellian and non-Maxwellian distributions were considered. The fluctuations could be bistable in either plasma when the secondary electron emission is present, as two stable macrostates, associated with two stable roots of the charge net current, may exist. Metastablity of fluctuations, manifested by the passage of the grain charge between two macrostates, was shown to be possible.
-
Zhang, Zheng-Jie; Shi, Wei; Niu, Zheng; Li, Huan-Huan; Zhao, Bin; Cheng, Peng; Liao, Dai-Zheng; Yan, Shi-Ping
2011-06-14
An interesting new MOF, built with interpenetrating cationic (MOF-A(+)) and anionic (MOF-B(-)) nets that do not require counter ions to balance charge, together with an architectural strategy focused on the use of MOPs as nodes and MOCs as spacers for the generation of 3D frameworks, is reported. This journal is © The Royal Society of Chemistry 2011
-
Applying Dynamic Fuzzy Petri Net to Web Learning System
ERIC Educational Resources Information Center
Chen, Juei-Nan; Huang, Yueh-Min; Chu, William
2005-01-01
This investigation presents a DFPN (Dynamic Fuzzy Petri Net) model to increase the flexibility of the tutoring agent's behaviour and thus provide a learning content structure for a lecture course. The tutoring agent is a software assistant for a single user, who may be an expert in an e-Learning course. Based on each learner's behaviour, the…
-
Raja, Zahid; André, Sonia; Piesse, Christophe; Sereno, Denis; Nicolas, Pierre; Foulon, Thierry
2013-01-01
Transcriptomic and peptidomic analysis of skin secretions from the Painted-belly leaf frog Phyllomedusa sauvagii led to the identification of 5 novel phylloseptins (PLS-S2 to -S6) and also of phylloseptin-1 (PSN-1, here renamed PLS-S1), the only member of this family previously isolated in this frog. Synthesis and characterization of these phylloseptins revealed differences in their antimicrobial activities. PLS-S1, -S2, and -S4 (79–95% amino acid sequence identity; net charge = +2) were highly potent and cidal against Gram-positive bacteria, including multidrug resistant S. aureus strains, and killed the promastigote stage of Leishmania infantum, L. braziliensis and L. major. By contrast, PLS-S3 (95% amino acid identity with PLS-S2; net charge = +1) and -S5 (net charge = +2) were found to be almost inactive against bacteria and protozoa. PLS-S6 was not studied as this peptide was closely related to PLS-S1. Differential scanning calorimetry on anionic and zwitterionic multilamellar vesicles combined with circular dichroism spectroscopy and membrane permeabilization assays on bacterial cells indicated that PLS-S1, -S2, and -S4 are structured in an amphipathic α-helix that disrupts the acyl chain packing of anionic lipid bilayers. As a result, regions of two coexisting phases could be formed, one phase rich in peptide and the other lipid-rich. After reaching a threshold peptide concentration, the disruption of lipid packing within the bilayer may lead to local cracks and disintegration of the microbial membrane. Differences in the net charge, α-helical folding propensity, and/or degree of amphipathicity between PLS-S1, -S2 and -S4, and between PLS-S3 and -S5 appear to be responsible for their marked differences in their antimicrobial activities. In addition to the detailed characterization of novel phylloseptins from P. sauvagii, our study provides additional data on the previously isolated PLS-S1 and on the mechanism of action of phylloseptins. PMID:23967105
-
Park, Sang-Won; Kim, Soree; Jung, YounJoon
2015-11-21
We study how dynamic heterogeneity in ionic liquids is affected by the length scale of structural relaxation and the ionic charge distribution by the molecular dynamics simulations performed on two differently charged models of ionic liquid and their uncharged counterpart. In one model of ionic liquid, the charge distribution in the cation is asymmetric, and in the other it is symmetric, while their neutral counterpart has no charge with the ions. It is found that all the models display heterogeneous dynamics, exhibiting subdiffusive dynamics and a nonexponential decay of structural relaxation. We investigate the lifetime of dynamic heterogeneity, τ(dh), in these systems by calculating the three-time correlation functions to find that τ(dh) has in general a power-law behavior with respect to the structural relaxation time, τ(α), i.e., τ(dh) ∝ τ(α)(ζ(dh)). Although the dynamics of the asymmetric-charge model is seemingly more heterogeneous than that of the symmetric-charge model, the exponent is found to be similar, ζ(dh) ≈ 1.2, for all the models studied in this work. The same scaling relation is found regardless of interactions, i.e., with or without Coulomb interaction, and it holds even when the length scale of structural relaxation is long enough to become the Fickian diffusion. This fact indicates that τ(dh) is a distinctive time scale from τ(α), and the dynamic heterogeneity is mainly affected by the short-range interaction and the molecular structure.
-
Ferroelectric ferrimagnetic LiFe2F6 : Charge-ordering-mediated magnetoelectricity
NASA Astrophysics Data System (ADS)
Lin, Ling-Fang; Xu, Qiao-Ru; Zhang, Yang; Zhang, Jun-Jie; Liang, Yan-Ping; Dong, Shuai
2017-12-01
Trirutile-type LiFe2F6 is a charge-ordered material with an Fe2 +/Fe3 + configuration. Here, its physical properties, including magnetism, electronic structure, phase transition, and charge ordering, are studied theoretically. On one hand, the charge ordering leads to improper ferroelectricity with a large polarization. On the other hand, its magnetic ground state can be tuned from the antiferromagnetic to ferrimagnetic by moderate compressive strain. Thus, LiFe2F6 can be a rare multiferroic with both large magnetization and polarization. Most importantly, since the charge ordering is the common ingredient for both ferroelectricity and magnetization, the net magnetization may be fully switched by flipping the polarization, rendering intrinsically strong magnetoelectric effects and desirable functions.
-
NASA Astrophysics Data System (ADS)
Woodland, Brandon Jay
An organic Rankine cycle (ORC) is a thermodynamic cycle that is well-suited for waste heat recovery. It is generally employed for waste heat with temperatures in the range of 80 °C -- 300 °C. When the application is strictly to convert waste heat into work, thermal efficiency is not recommended as a key performance metric. In such an application, maximization of the net power output should be the objective rather than maximization of the thermal efficiency. Two alternative cycle configurations that can increase the net power produced from a heat source with a given temperature and flow rate are proposed and analyzed. These cycle configurations are 1) an ORC with two-phase flash expansion and 2) an ORC with a zeotropic working fluid mixture (ZRC). A design-stage ORC model is presented for consistent comparison of multiple ORC configurations. The finite capacity of the heat source and heat sink fluids is a key consideration in this model. Of all working fluids studied for the baseline ORC, R134a and R245fa yield the highest net power output from a given heat source. Results of the design-stage model indicate that the ORC with two-phase flash expansion offers the most improvement over the baseline ORC. However, the level of improvement that could be achieved in practice is highly uncertain due to the requirement of highly efficient two-phase expansion. The ZRC shows improvement over the baseline as long as the condenser fan power requirement is not negligible. At the highest estimated condenser fan power, the ZRC shows the most improvement, while the ORC with flash expansion is no longer beneficial. The ZRC was selected for detailed study because it does not require two-phase expansion. An experimental test rig was used to evaluate baseline ORC performance with R134a and with R245fa. The ZRC was tested on the same rig with a mixture of 62.5% R134a and 37.5% R245fa. The tested expander is a minimally-modified, of-the-shelf automotive scroll compressor. The high performance to cost ratio of this machine lends significant credence to the economic viability of small-scale, low-temperature ORCs. The experimental campaign covered two heat source temperatures, the full range of pump and expander speeds, a full range of heat source and heat sink fluid flow rates, and various charge levels for the three working fluids. This resulted in 366 steady-state measurements. The steady state measurements are used to develop a detailed ORC model. The model is based on multi-fluid performance maps for the pump and expander and a robust moving-boundary heat exchanger model. It is validated against the measured data and predicts the net power output of the tested ORC with a mean absolute percent error of 7.16%. Comparisons made with the detailed model confirm the predictions of the design-stage model. Using a conservative estimate of the condenser fan power, 19.1% improvement of the ZRC over the baseline ORC is indicated for a source temperature of 80 °C. For a 100 °C source temperature, 13.8% improvement is indicated. A key feature of the detailed ORC model is that it calculates the charge inventory of the working fluid in each heat exchanger and line set. Total system charge can also be specified as a model input. The model can represent the total charge well for R134a at low measured charge levels. As the measured charge level increases, the model becomes less accurate. Reasons for the deviation of the model at higher charge are investigated. It is expected that a charge tuning scheme could be employed to improve the accuracy of model-predicted charge.
-
NASA Astrophysics Data System (ADS)
Bozio, Renato; Righetto, Marcello; Minotto, Alessandro
2017-08-01
Exciton interactions and dynamics are the most important factors determining the exceptional photophysical properties of semiconductor quantum dots (QDs). In particular, best performances have been obtained for ingeniously engineered core/shell QDs. We have studied two factors entering in the exciton decay dynamics with adverse effects for the luminescence efficiency: exciton trapping at surface and interface traps, and non-radiative Auger recombination in QDs carrying either net charges or multiple excitons. In this work, we present a detailed study into the optical absorption, fluorescence dynamics and quantum yield, as well as ultrafast transient absorption properties of CdSe/CdS, CdSe/Cd0.5Zn0.5S, and CdSe/ZnS QDs as a function of shell thickness. It turns out that de-trapping processes play a pivotal role in determining steady state emission properties. By studying the excitation dependent photoluminescence quantum yields (PLQY) in different CdSe/CdxZn1-xS (x = 0, 0.5, 1) QDs, we demonstrate the different role played by hot and cold carrier trapping rates in determining fluorescence quantum yields. Finally, the use of global analysis allows us untangling the complex ultrafast transient absorption signals. Smoothing of interface potential, together with effective surface passivation, appear to be crucial factors in slowing down both Auger-based and exciton trapping recombination processes.
-
X-ray Pump–Probe Investigation of Charge and Dissociation Dynamics in Methyl Iodine Molecule
Fang, Li; Xiong, Hui; Kukk, Edwin; ...
2017-05-19
Molecular dynamics is of fundamental interest in natural science research. The capability of investigating molecular dynamics is one of the various motivations for ultrafast optics. Here, we present our investigation of photoionization and nuclear dynamics in methyl iodine (CH 3I) molecule with an X-ray pump X-ray probe scheme. The pump–probe experiment was realized with a two-mirror X-ray split and delay apparatus. Time-of-flight mass spectra at various pump–probe delay times were recorded to obtain the time profile for the creation of high charge states via sequential ionization and for molecular dissociation. We observed high charge states of atomic iodine up tomore » 29+, and visualized the evolution of creating these high atomic ion charge states, including their population suppression and enhancement as the arrival time of the second X-ray pulse was varied. We also show the evolution of the kinetics of the high charge states upon the timing of their creation during the ionization-dissociation coupled dynamics. We demonstrate the implementation of X-ray pump–probe methodology for investigating X-ray induced molecular dynamics with femtosecond temporal resolution. The results indicate the footprints of ionization that lead to high charge states, probing the long-range potential curves of the high charge states.« less
-
Impact of precipitation dynamics on net ecosystem exchange
USDA-ARS?s Scientific Manuscript database
Net ecosystem carbon dioxide (CO2) exchange (NEE) was measured on shortgrass steppe (SGS) vegetation at the USDA Central Plains Experimental Range in northeastern Colorado from 2001-2003. Large year-to-year differences were observed in annual NEE, with > 95% of the net carbon uptake occurring during...
-
Bauer, Brad A.; Zhong, Yang; Meninger, David J.; Davis, Joseph E.; Patel, Sandeep
2010-01-01
We study the water-hexane interface using molecular dynamics (MD) and polarizable charge equilibration (CHEQ) force fields. Bulk densities for TIP4P-FQ water and hexane, 1.0086±0.0002 g/cm3 and 0.6378±0.0001 g/cm3, demonstrate excellent agreement with experiment. Interfacial width and interfacial tension are consistent with previously reported values. The in-plane component of the dielectric permittivity (ε∥) for water is shown to decrease from 81.7±0.04 to unity, transitioning longitudinally from bulk water to bulk hexane. ε∥ for hexane reaches a maximum in the interface, but this term represents only a small contribution to the total dielectric constant (as expected for a non-polar species). Structurally, net orientations of the molecules arise in the interfacial region such that hexane lies slightly parallel to the interface and water reorients to maximize hydrogen bonding. Interfacial potentials due to contributions of the water and hexane are calculated to be -567.9±0.13mV and 198.7±0.01mV, respectively, giving rise to a total potential in agreement with the range of values reported from previous simulations of similar systems. Potentials of mean force (PMF) calculated for methanol, ethanol, and 1-propanol for the transfer from water to hexane indicate an interfacial free energy minimum, corresponding to the amphiphilic nature of the molecules. The magnitudes of transfer free energies were further characterized from the solvation free energies of alcohols in water and hexane using thermodynamic integration. This analysis shows that solvation free energies for alcohols in hexane are 0.2-0.3 kcal/mol too unfavorable, whereas solvation of alcohols in water is approximately 1 kcal/mol too favorable. For the pure hexane-water interfacial simulations, we observe a monotonic decrease of the water dipole moment to near-vacuum values. This suggests that the electrostatic component of the desolvation free energy is not as severe for polarizable models than for fixed-charge force fields. The implications of such behavior pertain to the modeling of polar and charged solutes in lipidic environments. PMID:21414823
-
Experiments and simulation of a net closing mechanism for tether-net capture of space debris
NASA Astrophysics Data System (ADS)
Sharf, Inna; Thomsen, Benjamin; Botta, Eleonora M.; Misra, Arun K.
2017-10-01
This research addresses the design and testing of a debris containment system for use in a tether-net approach to space debris removal. The tether-net active debris removal involves the ejection of a net from a spacecraft by applying impulses to masses on the net, subsequent expansion of the net, the envelopment and capture of the debris target, and the de-orbiting of the debris via a tether to the chaser spacecraft. To ensure a debris removal mission's success, it is important that the debris be successfully captured and then, secured within the net. To this end, we present a concept for a net closing mechanism, which we believe will permit consistently successful debris capture via a simple and unobtrusive design. This net closing system functions by extending the main tether connecting the chaser spacecraft and the net vertex to the perimeter and around the perimeter of the net, allowing the tether to actuate closure of the net in a manner similar to a cinch cord. A particular embodiment of the design in a laboratory test-bed is described: the test-bed itself is comprised of a scaled-down tether-net, a supporting frame and a mock-up debris. Experiments conducted with the facility demonstrate the practicality of the net closing system. A model of the net closure concept has been integrated into the previously developed dynamics simulator of the chaser/tether-net/debris system. Simulations under tether tensioning conditions demonstrate the effectiveness of the closure concept for debris containment, in the gravity-free environment of space, for a realistic debris target. The on-ground experimental test-bed is also used to showcase its utility for validating the dynamics simulation of the net deployment, and a full-scale automated setup would make possible a range of validation studies of other aspects of a tether-net debris capture mission.
-
Wu, Dongni; Zhang, Shuangying; Zhao, Yuyuan; Ao, Ningjian; Ramakrishna, Seeram; He, Liumin
2018-03-16
RADA16-I (Ac-(RADA) 4 -CONH 2 ) is a widely investigated self-assembling peptide (SAP) in the biomedical field. It can undergo ordered self-assembly to form stable secondary structures, thereby further forming a nanofiber hydrogel. The modification of RADA16-I with functional peptide motifs has become a popular research topic. Researchers aim to exhibit particular biomedical signaling, and subsequently, further expand its applications. However, only a few fundamental reports are available on the influences of the peptide motifs on self-assembly mechanisms of designer functional RADA16-I SAPs. In this study, we designed RGD-modified RADA16-I SAPs with a series of net charges and amphiphilicities. The assembly/reassembly of these functionally designer SAPs was thoroughly studied using Raman spectroscopy, CD spectroscopy, and AFM. The nanofiber morphology and the secondary structure largely depended on the balance between the hydrophobic effects versus like-charge repulsions of the motifs, which should be to the focus in order to achieve a tailored nanostructure. Our study would contribute insight into considerations for sophisticated design of SAPs for biomedical applications.
-
Hydrogen mobility in transition zone silicates
NASA Astrophysics Data System (ADS)
Caracas, Razvan; Panero, Wendy R.
2017-12-01
We study the hydrogen mobility in ringwoodite and wadsleyite considering multiple charge-balanced defects, including Mg < = > 2H, Si < = > Mg + 2H, and the hydrogarnet defect, Si < = > 4H, using molecular dynamics simulations based on the density functional theory at transition zone pressures and temperatures between 1500 and 2500 K. We determine the diffusion coefficients and study in detail the mechanism of hydrogen mobility during lengthy simulations. Our results show that temperature, water concentration, and defect mechanism have a significant effect on mobility. We find that the fastest diffusion is for the Mg < = > 2H defect, while H is more mobile when incorporated as Si < = > Mg + 2H than as hydrogarnet defects. The computed diffusivities for ringwoodite are larger than for wadsleyite: at 2000 K, diffusivity is 1.13 × 10-09 m2/s for ringwoodite compared to 0.93 × 10-09 m2/s for wadsleyite. In general, the hydrogen atoms spend on the order of tens of picoseconds or more trapped in or around the vacancy sites with net migration between sites over timescales of tens of femtoseconds. At 2500 K, some of these hydrogen excursions take place over several angstroms, while at 2000 K, they do not always result in net diffusion. At 1500 K, most of the defects fail to make excursions from their defect sites resulting in diffusion.
-
Options for Hardening FinFETS with Flowable Oxide Between Fins
2017-03-01
thus hardening by process is needed. Using the methodology of CV measurements on inexpensive experimental blanket oxides we have determined options...NY 10598 Abstract: A methodology using radiation-induced charge measurements by CV techniques on blanket oxides is shown to aid in the choice...of process options for hardening FinFETs. Net positive charge in flowable oxides was reduced by 50 % using a simple non -intrusive process change
-
Dielectric boundary force and its crucial role in gramicidin
NASA Astrophysics Data System (ADS)
Nadler, Boaz; Hollerbach, Uwe; Eisenberg, R. S.
2003-08-01
In an electrostatic problem with nonuniform geometry, a charge Q in one region induces surface charges [called dielectric boundary charges (DBC)] at boundaries between different dielectrics. These induced surface charges, in return, exert a force [called dielectric boundary force (DBF)] on the charge Q that induced them. The DBF is often overlooked. It is not present in standard continuum theories of (point) ions in or near membranes and proteins, such as Gouy-Chapman, Debye-Huckel, Poisson-Boltzmann or Poisson-Nernst- Planck. The DBF is important when a charge Q is near dielectric interfaces, for example, when ions permeate through protein channels embedded in biological membranes. In this paper, we define the DBF and calculate it explicitly for a planar dielectric wall and for a tunnel geometry resembling the ionic channel gramicidin. In general, we formulate the DBF in a form useful for continuum theories, namely, as a solution of a partial differential equation with boundary conditions. The DBF plays a crucial role in the permeation of ions through the gramicidin channel. A positive ion in the channel produces a DBF of opposite sign to that of the fixed charge force (FCF) produced by the permanent charge of the gramicidin polypeptide, and so the net force on the positive ion is reduced. A negative ion creates a DBF of the same sign as the FCF and so the net (repulsive) force on the negative ion is increased. Thus, a positive ion can permeate the channel, while a negative ion is excluded from it. In gramicidin, it is this balance between the FCF and DBF that allows only singly charged positive ions to move into and through the channel. The DBF is not directly responsible, however, for selectivity between the alkali metal ions (e.g., Li+, Na+, K+): we prove that the DBF on a mobile spherical ion is independent of the ion’s radius.
-
Electromagnetic pulse-driven spin-dependent currents in semiconductor quantum rings.
Zhu, Zhen-Gang; Berakdar, Jamal
2009-04-08
We investigate the non-equilibrium charge and spin-dependent currents in a quantum ring with a Rashba spin-orbit interaction (SOI) driven by two asymmetric picosecond electromagnetic pulses. The equilibrium persistent charge and persistent spin-dependent currents are investigated as well. It is shown that the dynamical charge and the dynamical spin-dependent currents vary smoothly with a static external magnetic flux and the SOI provides a SU(2) effective flux that changes the phases of the dynamic charge and the dynamic spin-dependent currents. The period of the oscillation of the total charge current with the delay time between the pulses is larger in a quantum ring with a larger radius. The parameters of the pulse fields control to a certain extent the total charge and the total spin-dependent currents. The calculations are applicable to nanometre rings fabricated in heterojunctions of III-V and II-VI semiconductors containing several hundreds of electrons.
-
Charge tunable thin-film composite membranes by gamma-ray triggered surface polymerization.
Reis, Rackel; Duke, Mikel C; Tardy, Blaise L; Oldfield, Daniel; Dagastine, Raymond R; Orbell, John D; Dumée, Ludovic F
2017-06-30
Thin-film composite poly(amide) (PA) membranes have greatly diversified water supplies and food products. However, users would benefit from a control of the electrostatic interactions between the liquid and the net surface charge interface in order to benefit wider application. The ionic selectivity of the 100 nm PA semi-permeable layer is significantly affected by the pH of the solution. In this work, for the first time, a convenient route is presented to configure the surface charge of PA membranes by gamma ray induced surface grafting. This rapid and up-scalable method offers a versatile route for surface grafting by adjusting the irradiation total dose and the monomer concentration. Specifically, thin coatings obtained at low irradiation doses between 1 and 10 kGy and at low monomer concentration of 1 v/v% in methanol/water (1:1) solutions, dramatically altered the net surface charge of the pristine membranes from -25 mV to +45 mV, whilst the isoelectric point of the materials shifted from pH 3 to pH 7. This modification resulted in an improved water flux by over 55%, from 45.9 to up 70 L.m -2 .h -1 , whilst NaCl rejection was found to drop by only 1% compared to pristine membranes.
-
Bromine-doped DWNTs: A Molecular Faraday Cage
NASA Astrophysics Data System (ADS)
Chen, Gugang; Margine, Roxana; Gupta, Rajeev; Crespi, Vincent; Eklund, Peter; Sumanasekera, Gamini; Bandow, Shunji; Iijima, S.
2003-03-01
Raman scattering is used to probe the charge transfer distribution in Bromine-doped double-walled carbon nanotubes (DWNT). Using 1064 nm and 514.5 nm laser excitation we are able to study the charge-transfer sensitive phonons in the inner ( (5,5)) and outer ( (10,10)) tubes of the double-walled pair. The experimental results are compared to our tight binding band structure calculations that include a self-consistent electrostatic term sensitive to the average net charge density on each tube. Upon doping, the nanotube tangential and radial Raman bands from the outer (primary) tubes were observed to shift dramatically to higher frequencies, consistent with a C-C bond contraction driven by the acceptor-doping. The peak intensities of these bands significantly decreased with increasing doping exposure, and they eventually vanished, consistent with a deep depression in the Fermi energy that extinguishes the resonant Raman effect. Interestingly, at the same time, we observed little or no change for the tangential and radial Raman features identified with the inner (secondary) tubes during the bromine doping. Our electronic structure calculations show that the charge distribution between the outer and inner tubes depends on doping level and also, to some extent, on specific tube chirality combinations. In general, in agreement with experiment, the calculations find a very small net charge on the inner tube, consistent with a "Molecular Faraday Effect", e.g., a DWNT of (10, 10)/ (5, 5) configuration that exhibits 0.5 holes/Å total charge transfer, has only 0.04 holes/Å on the inner (secondary) tube.
-
DOE Office of Scientific and Technical Information (OSTI.GOV)
Wang, Lijuan; Gonder, Jeff; Brooker, Aaron
This study evaluated the costs and benefits associated with the use of stationary-wireless-power-transfer-enabled plug-in hybrid electric buses and determined the cost effectiveness relative to conventional buses and hybrid electric buses. A factorial design was performed over a number of different battery sizes, charging power levels, and f bus stop charging stations. The net present costs were calculated for each vehicle design and provided the basis for design evaluation. In all cases, given the assumed economic conditions, the conventional bus achieved the lowest net present cost while the optimal plug-in hybrid electric bus scenario beat out the hybrid electric comparison scenario.more » The parameter sensitivity was also investigated under favorable and unfavorable market penetration assumptions.« less
-
NASA Astrophysics Data System (ADS)
Elhadj, S.; de Yoreo, J. J.; Hoyer, J. J.; Dove, P. M.
2006-12-01
The compartment-specific compositions of biologic molecules isolated from biominerals suggest that control of mineral growth may be linked to biochemical features. Here we define a systematic relationship between the ability of biomolecules in solution to promote the growth of calcite (CaCO3) and their net negative molecular charge and hydrophilicity. The degree of enhancement is dependent on peptide composition, but not on peptide sequence. Data analysis shows that this rate enhancement arises from an increase in the kinetic coefficient. We interpret the mechanism of growth enhancement to be a catalytic process whereby biomolecules reduce the magnitude of the diffusive barrier, Ek, by perturbations that displace water molecules- a water shell destruction mechanism. The result is a decrease in the repulsive barrier for attachment of solutes to the solid phase. This previously unrecognized relationship also rationalizes recently reported data showing acceleration of calcite growth rates over rates measured in the pure system by nanomolar levels of abalone nacre proteins. These findings show that the growth-modifying properties of small model peptides may be scaled up to analyze mineralization processes that are mediated by more complex proteins. We suggest that enhancement of calcite growth may now be estimated a priori from the composition of peptide sequences and the calculated values of hydrophilicity and net molecular charge without need for detailed tests for each biomolecule. This insight may contribute to an improved understanding of mineralization in diverse systems of biomineralization.
-
Financial impact of hand surgery programs on academic medical centers.
Hasan, Jafar S; Chung, Kevin C; Storey, Amy F; Bolg, Mary L; Taheri, Paul A
2007-02-01
This study analyzes the financial performance of hand surgery in the Department of Surgery at the University of Michigan. This analysis can serve as a reference for other medical centers in the financial evaluation of a hand surgery program. Fiscal year 2004 billing records for all patients (n = 671) who underwent hand surgery procedures were examined. The financial data were separated into professional revenues and costs (relating to the hand surgery program in the Section of Plastic Surgery) and into facility revenues and costs (relating to the overall University of Michigan Health System). Professional net revenue was calculated by applying historical collection rates to procedural and clinic charges. Facility revenue was calculated by applying historical collection rates to the following charge categories: inpatient/operating room, clinic facility, neurology/electromyography, radiology facilities, and occupational therapy. Total professional costs were calculated by adding direct costs and allocated overhead costs. Facility costs were obtained from the hospital's cost accounting system. Professional and facility incomes were calculated by subtracting costs from revenues. The net professional revenue and total costs were 1,069,836 and 1,027,421 dollars, respectively. Professional operating income was 42,415 dollars, or 3.96 percent of net professional revenue. Net facility revenue and total costs were 5,500,606 and 4,592,534 dollars, respectively. Facility operating income was 908,071 dollars, or 16.51 percent of net facility revenues. While contributing to the academic mission of the institution, hand surgery is financially rewarding for the Department of Surgery. In addition, hand surgery activity contributes substantially to the financial well-being of the academic medical center.
-
NASA Astrophysics Data System (ADS)
Campbell, Timothy; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya; Ogata, Shuji; Rodgers, Stephen
1999-06-01
Oxidation of aluminum nanoclusters is investigated with a parallel molecular-dynamics approach based on dynamic charge transfer among atoms. Structural and dynamic correlations reveal that significant charge transfer gives rise to large negative pressure in the oxide which dominates the positive pressure due to steric forces. As a result, aluminum moves outward and oxygen moves towards the interior of the cluster with the aluminum diffusivity 60% higher than that of oxygen. A stable 40 Å thick amorphous oxide is formed; this is in excellent agreement with experiments.
-
Ball Rolling on a Turntable: Analog for Charged Particle Dynamics.
ERIC Educational Resources Information Center
Burns, Joseph A.
1981-01-01
Describes how a ball's motion duplicates that of a charged particle moving through a magnetic field and thereby allows students to visualize directly many aspects of charged particle dynamics otherwise not accessible to them. (Author/JN)
-
Dynamic tuning of optical absorbers for accelerated solar-thermal energy storage.
Wang, Zhongyong; Tong, Zhen; Ye, Qinxian; Hu, Hang; Nie, Xiao; Yan, Chen; Shang, Wen; Song, Chengyi; Wu, Jianbo; Wang, Jun; Bao, Hua; Tao, Peng; Deng, Tao
2017-11-14
Currently, solar-thermal energy storage within phase-change materials relies on adding high thermal-conductivity fillers to improve the thermal-diffusion-based charging rate, which often leads to limited enhancement of charging speed and sacrificed energy storage capacity. Here we report the exploration of a magnetically enhanced photon-transport-based charging approach, which enables the dynamic tuning of the distribution of optical absorbers dispersed within phase-change materials, to simultaneously achieve fast charging rates, large phase-change enthalpy, and high solar-thermal energy conversion efficiency. Compared with conventional thermal charging, the optical charging strategy improves the charging rate by more than 270% and triples the amount of overall stored thermal energy. This superior performance results from the distinct step-by-step photon-transport charging mechanism and the increased latent heat storage through magnetic manipulation of the dynamic distribution of optical absorbers.
-
Analytical approach to impurity transport studies: Charge state dynamics in tokamak plasmas
DOE Office of Scientific and Technical Information (OSTI.GOV)
Shurygin, V. A.
2006-08-15
Ionization and recombination of plasma impurities govern their charge state kinetics, which is imposed upon the dynamics of ions that implies a superposition of the appropriate probabilities and causes an impurity charge state dynamics. The latter is considered in terms of a vector field of conditional probabilities and presented by a vector charge state distribution function with coupled equations of the Kolmogorov type. Analytical solutions of a diffusion problem are derived with the basic spatial and temporal dimensionless parameters. Analysis shows that the empirical scaling D{sub A}{proportional_to}n{sub e}{sup -1} [K. Krieger, G. Fussmann, and the ASDEX Upgrade Team, Nucl. Fusionmore » 30, 2392 (1990)] can be explained by the ratio of the diffusive and kinetic terms, D{sub A}/(n{sub e}a{sup 2}), being used instead of diffusivity, D{sub A}. The derived time scales of charge state dynamics are given by a sum of the diffusive and kinetic times. Detailed simulations of charge state dynamics are performed for argon impurity and compared with the reference modeling.« less
-
Dynamic 68Ga-DOTATOC PET/CT and static image in NET patients. Correlation of parameters during PRRT.
Van Binnebeek, Sofie; Koole, Michel; Terwinghe, Christelle; Baete, Kristof; Vanbilloen, Bert; Haustermans, Karine; Clement, Paul M; Bogaerts, Kris; Verbruggen, Alfons; Nackaerts, Kris; Van Cutsem, Eric; Verslype, Chris; Mottaghy, Felix M; Deroose, Christophe M
2016-06-28
To investigate the relationship between the dynamic parameters (Ki) and static image-derived parameters of 68Ga-DOTATOC-PET, to determine which static parameter best reflects underlying somatostatin-receptor-expression (SSR) levels on neuroendocrine tumours (NETs). 20 patients with metastasized NETs underwent a dynamic and static 68Ga-DOTATOC-PET before PRRT and at 7 and 40 weeks after the first administration of 90Y-DOTATOC (in total 4 cycles were planned); 175 lesions were defined and analyzed on the dynamic as well as static scans. Quantitative analysis was performed using the software PMOD. One to five target lesions per patient were chosen and delineated manually on the baseline dynamic scan and further, on the corresponding static 68Ga-DOTATOC-PET and the dynamic and static 68Ga-DOTATOC-PET at the other time-points; SUVmax and SUVmean of the lesions was assessed on the other six scans. The input function was retrieved from the abdominal aorta on the images. Further on, Ki was calculated using the Patlak-Plot. At last, 5 reference regions for normalization of SUVtumour were delineated on the static scans resulting in 5 ratios (SUVratio). SUVmax and SUVmean of the tumoural lesions on the dynamic 68Ga-DOTATOC-PET had a very strong correlation with the corresponding parameters in the static scan (R²: 0.94 and 0.95 respectively). SUVmax, SUVmean and Ki of the lesions showed a good linear correlation; the SUVratios correlated poorly with Ki. A significantly better correlation was noticed between Ki and SUVtumour(max and mean) (p < 0.0001). As the dynamic parameter Ki correlates best with the absolute SUVtumour, SUVtumour best reflects underlying SSR-levels in NETs.
-
Marwan, Wolfgang; Sujatha, Arumugam; Starostzik, Christine
2005-10-21
We reconstruct the regulatory network controlling commitment and sporulation of Physarum polycephalum from experimental results using a hierarchical Petri Net-based modelling and simulation framework. The stochastic Petri Net consistently describes the structure and simulates the dynamics of the molecular network as analysed by genetic, biochemical and physiological experiments within a single coherent model. The Petri Net then is extended to simulate time-resolved somatic complementation experiments performed by mixing the cytoplasms of mutants altered in the sporulation response, to systematically explore the network structure and to probe its dynamics. This reverse engineering approach presumably can be employed to explore other molecular or genetic signalling systems where the activity of genes or their products can be experimentally controlled in a time-resolved manner.
-
Rémond, Didier; Bernard, Laurence; Chauveau, Béatrice; Nozière, Pierre; Poncet, Claude
2003-05-01
Digestion and portal net flux of nutrients were studied in sheep fed twice daily with fresh orchard-grass. Digestive flows were measured in six fistulated sheep using the double-marker technique. Three sheep were fitted with catheters and blood-flow probes, allowing nutrient net flux measurements across the portal-drained viscera (PDV), the mesenteric-drained viscera (MDV) and the rumen. Total tract apparent digestion of N was similar to portal net appearance of N, calculated as the sum of free amino acids (FAA), peptide amino acids (PAA), NH3, and urea net fluxes. PAA accounted for 25 % of non-protein amino acid net release across the PDV. With the exception of glycine and glutamate, the small intestine was the main contributor to this PAA net release. The essential amino acid (EAA) apparent disappearance between the duodenum and the ileum was lower than the net appearance of EAA (FAA + PAA) across the MDV. The value of PDV:MDV flux of free EAA was, on average, 78 %. The rumen accounted for 30 % of the net uptake of EAA by the PDV tissues not drained by the mesenteric vein. Rumen net release of acetate, propionate, butyrate, 3-hydroxybutyrate, and lactate accounted for 70, 55, 46, 77 and 52 %, respectively, of their portal net releases. Conversely, the small intestine was a net consumer of arterial acetate and 3-hydroxybutyrate. Dynamic study of nutrient net fluxes across the PDV showed that throughout a feeding cycle, the liver faced a constant flux of amino acids (AA), whereas volatile fatty acid and NH3 net fluxes varied in response to the meal. The present study specified, in forage-fed sheep, the partitioning of nutrient net fluxes across the PDV and the role of peptides in portal net release of AA.
-
Wei Ren; Hanqin Tian; Bo Tao; Art Chappelka; Ge Sun; et al
2011-01-01
Aim We investigated how ozone pollution and climate change/variability have interactively affected net primary productivity (NPP) and net carbon exchange (NCE) across Chinaâs forest ecosystem in the past half century. Location Continental China. Methods Using the dynamic land ecosystem model (DLEM) in conjunction with 10-km-resolution gridded historical data sets (...
-
NASA Astrophysics Data System (ADS)
Ponseca, C. S., Jr.; Sundström, V.
2016-03-01
Ultrafast charge carrier dynamics in organo metal halide perovskite has been probed using time resolved terahertz (THz) spectroscopy (TRTS). Current literature on its early time characteristics is unanimous: sub-ps charge carrier generation, highly mobile charges and very slow recombination rationalizing the exceptionally high power conversion efficiency for a solution processed solar cell material. Electron injection from MAPbI3 to nanoparticles (NP) of TiO2 is found to be sub-ps while Al2O3 NPs do not alter charge dynamics. Charge transfer to organic electrodes, Spiro-OMeTAD and PCBM, is sub-ps and few hundreds of ps respectively, which is influenced by the alignment of energy bands. It is surmised that minimizing defects/trap states is key in optimizing charge carrier extraction from these materials.
-
Gautam, Bhoj R; Lee, Changyeon; Younts, Robert; Lee, Wonho; Danilov, Evgeny; Kim, Bumjoon J; Gundogdu, Kenan
2015-12-23
All-polymer solar cells exhibit rapid progress in power conversion efficiency (PCE) from 2 to 7.7% over the past few years. While this improvement is primarily attributed to efficient charge transport and balanced mobility between the carriers, not much is known about the charge generation dynamics in these systems. Here we measured exciton relaxation and charge separation dynamics using ultrafast spectroscopy in polymer/polymer blends with different molecular packing and morphology. These measurements indicate that preferential face-on configuration with intermixed nanomorphology increases the charge generation efficiency. In fact, there is a direct quantitative correlation between the free charge population in the ultrafast time scales and the external quantum efficiency, suggesting not only the transport but also charge generation is key for the design of high performance all polymer solar cells.
-
Charge transport network dynamics in molecular aggregates
DOE Office of Scientific and Technical Information (OSTI.GOV)
Jackson, Nicholas E.; Chen, Lin X.; Ratner, Mark A.
2016-07-20
Due to the nonperiodic nature of charge transport in disordered systems, generating insight into static charge transport networks, as well as analyzing the network dynamics, can be challenging. Here, we apply time-dependent network analysis to scrutinize the charge transport networks of two representative molecular semiconductors: a rigid n-type molecule, perylenediimide, and a flexible p-type molecule, bBDT(TDPP)2. Simulations reveal the relevant timescale for local transfer integral decorrelation to be ~100 fs, which is shown to be faster than that of a crystalline morphology of the same molecule. Using a simple graph metric, global network changes are observed over timescales competitive withmore » charge carrier lifetimes. These insights demonstrate that static charge transport networks are qualitatively inadequate, whereas average networks often overestimate network connectivity. Finally, a simple methodology for tracking dynamic charge transport properties is proposed.« less
-
Extreme disorder in an ultrahigh-affinity protein complex
NASA Astrophysics Data System (ADS)
Borgia, Alessandro; Borgia, Madeleine B.; Bugge, Katrine; Kissling, Vera M.; Heidarsson, Pétur O.; Fernandes, Catarina B.; Sottini, Andrea; Soranno, Andrea; Buholzer, Karin J.; Nettels, Daniel; Kragelund, Birthe B.; Best, Robert B.; Schuler, Benjamin
2018-03-01
Molecular communication in biology is mediated by protein interactions. According to the current paradigm, the specificity and affinity required for these interactions are encoded in the precise complementarity of binding interfaces. Even proteins that are disordered under physiological conditions or that contain large unstructured regions commonly interact with well-structured binding sites on other biomolecules. Here we demonstrate the existence of an unexpected interaction mechanism: the two intrinsically disordered human proteins histone H1 and its nuclear chaperone prothymosin-α associate in a complex with picomolar affinity, but fully retain their structural disorder, long-range flexibility and highly dynamic character. On the basis of closely integrated experiments and molecular simulations, we show that the interaction can be explained by the large opposite net charge of the two proteins, without requiring defined binding sites or interactions between specific individual residues. Proteome-wide sequence analysis suggests that this interaction mechanism may be abundant in eukaryotes.
-
Baryogenesis in nonminimally coupled f (R ) theories
NASA Astrophysics Data System (ADS)
Ramos, M. P. L. P.; Páramos, J.
2017-11-01
We generalize the mechanism for gravitational baryogensis in the context of f (R ) theories of gravity, including a nonminimal coupling between curvature and matter. In these models, the baryon asymmetry is generated through an effective coupling between the Ricci scalar curvature and the net baryon current that dynamically breaks Charge conjugation, parity and time reversal (C P T ) invariance. We study the combinations of characteristic mass scales and exponents for both nontrivial functions present in the modified action functional and establish the allowed region for these parameters: we find that very small deviations from general relativity are consistent with the observed baryon asymmetry and lead to temperatures compatible with the subsequent formation of the primordial abundances of light elements. In particular, we show the viability of a power-law nonminimal coupling function f2(R )˜Rn with 0
-
Maeshima, Kazuhiro; Matsuda, Tomoki; Shindo, Yutaka; Imamura, Hiromi; Tamura, Sachiko; Imai, Ryosuke; Kawakami, Syoji; Nagashima, Ryosuke; Soga, Tomoyoshi; Noji, Hiroyuki; Oka, Kotaro; Nagai, Takeharu
2018-02-05
For cell division, negatively charged chromatin, in which nucleosome fibers (10 nm fibers) are irregularly folded [1-5], must be condensed into chromosomes and segregated. While condensin and other proteins are critical for organizing chromatin into the appropriate chromosome shape [6-17], free divalent cations such as Mg 2+ and Ca 2+ , which condense chromatin or chromosomes in vitro [18-28], have long been considered important, especially for local condensation, because the nucleosome fiber has a net negative charge and is by itself stretched like "beads on a string" by electrostatic repulsion. For further folding, other positively charged factors are required to decrease the charge and repulsion [29]. However, technical limitations to measure intracellular free divalent cations, but not total cations [30], especially Mg 2+ , have prevented us from elucidating their function. Here, we developed a Förster resonance energy transfer (FRET)-based Mg 2+ indicator that monitors free Mg 2+ dynamics throughout the cell cycle. By combining this indicator with Ca 2+ [31] and adenosine triphosphate (ATP) [32] indicators, we demonstrate that the levels of free Mg 2+ , but not Ca 2+ , increase during mitosis. The Mg 2+ increase is coupled with a decrease in ATP, which is normally bound to Mg 2+ in the cell [33]. ATP inhibited Mg 2+ -dependent chromatin condensation in vitro. Chelating Mg 2+ induced mitotic cell arrest and chromosome decondensation, while ATP reduction had the opposite effect. Our results suggest that ATP-bound Mg 2+ is released by ATP hydrolysis and contributes to mitotic chromosome condensation with increased rigidity, suggesting a novel regulatory mechanism for higher-order chromatin organization by the intracellular Mg 2+ -ATP balance. Copyright © 2017 The Author(s). Published by Elsevier Ltd.. All rights reserved.
-
Magnetic bion condensation: A new mechanism of confinement and mass gap in four dimensions
DOE Office of Scientific and Technical Information (OSTI.GOV)
Uensal, Mithat
In recent work, we derived the long-distance confining dynamics of certain QCD-like gauge theories formulated on small S{sup 1}xR{sup 3} based on symmetries, an index theorem, and Abelian duality. Here, we give the microscopic derivation. The solution reveals a new mechanism of confinement in QCD(adj) in the regime where we have control over both perturbative and nonperturbative aspects. In particular, consider SU(2) QCD(adj) theory with 1{<=}n{sub f}{<=}4 Majorana fermions, a theory which undergoes gauge symmetry breaking at small S{sup 1}. If the magnetic charge of the Bogomol'nyi-Prasad-Sommerfield (BPS) monopole is normalized to unity, we show that confinement occurs due tomore » condensation of objects with magnetic charge 2, not 1. Because of index theorems, we know that such an object cannot be a two identical monopole configuration. Its net topological charge must vanish, and hence it must be topologically indistinguishable from the perturbative vacuum. We construct such non-self-dual topological excitations, the magnetically charged, topologically null molecules of a BPS monopole and KK antimonopole, which we refer to as magnetic bions. An immediate puzzle with this proposal is the apparent Coulomb repulsion between the BPS-KK pair. An attraction which overcomes the Coulomb repulsion between the two is induced by 2n{sub f}-fermion exchange. Bion condensation is also the mechanism of confinement in N=1 SYM on the same four-manifold. The SU(N) generalization hints a possible hidden integrability behind nonsupersymmetric QCD of affine Toda type, and allows us to analytically compute the mass gap in the gauge sector. We currently do not know the extension to R{sup 4}.« less
-
Discrete stochastic charging of aggregate grains
NASA Astrophysics Data System (ADS)
Matthews, Lorin S.; Shotorban, Babak; Hyde, Truell W.
2018-05-01
Dust particles immersed in a plasma environment become charged through the collection of electrons and ions at random times, causing the dust charge to fluctuate about an equilibrium value. Small grains (with radii less than 1 μm) or grains in a tenuous plasma environment are sensitive to single additions of electrons or ions. Here we present a numerical model that allows examination of discrete stochastic charge fluctuations on the surface of aggregate grains and determines the effect of these fluctuations on the dynamics of grain aggregation. We show that the mean and standard deviation of charge on aggregate grains follow the same trends as those predicted for spheres having an equivalent radius, though aggregates exhibit larger variations from the predicted values. In some plasma environments, these charge fluctuations occur on timescales which are relevant for dynamics of aggregate growth. Coupled dynamics and charging models show that charge fluctuations tend to produce aggregates which are much more linear or filamentary than aggregates formed in an environment where the charge is stationary.
-
New instrument for tribocharge measurement due to single particle impacts.
Watanabe, Hideo; Ghadiri, Mojtaba; Matsuyama, Tatsushi; Ding, Yu Long; Pitt, Kendal G
2007-02-01
During particulate solid processing, particle-particle and particle-wall collisions can generate electrostatic charges. This may lead to a variety of problems ranging from fire and explosion hazards to segregation, caking, and blocking. A fundamental understanding of the particle charging in such situations is therefore essential. For this purpose we have developed a new device that can measure charge transfer due to impact between a single particle and a metal plate. The device consists of an impact test system and two sets of Faraday cage and preamplifier for charge measurement. With current amplifiers, high-resolution measurements of particle charges of approximately 1 and 10 fC have been achieved before and after the impact, respectively. The device allows charge measurements of single particles with a size as small as approximately 100 microm impacting on the target at different incident angles with a velocity up to about 80 m/s. Further analyses of the charge transfer as a function of particle initial charge define an equilibrium charge, i.e., an initial charge level prior to impact for which no net charge transfer would occur as a result of impact.
-
New instrument for tribocharge measurement due to single particle impacts
NASA Astrophysics Data System (ADS)
Watanabe, Hideo; Ghadiri, Mojtaba; Matsuyama, Tatsushi; Long Ding, Yu; Pitt, Kendal G.
2007-02-01
During particulate solid processing, particle-particle and particle-wall collisions can generate electrostatic charges. This may lead to a variety of problems ranging from fire and explosion hazards to segregation, caking, and blocking. A fundamental understanding of the particle charging in such situations is therefore essential. For this purpose we have developed a new device that can measure charge transfer due to impact between a single particle and a metal plate. The device consists of an impact test system and two sets of Faraday cage and preamplifier for charge measurement. With current amplifiers, high-resolution measurements of particle charges of approximately 1 and 10fC have been achieved before and after the impact, respectively. The device allows charge measurements of single particles with a size as small as ˜100μm impacting on the target at different incident angles with a velocity up to about 80m/s. Further analyses of the charge transfer as a function of particle initial charge define an equilibrium charge, i.e., an initial charge level prior to impact for which no net charge transfer would occur as a result of impact.
-
Causal Diffusion and the Survival of Charge Fluctuations
NASA Astrophysics Data System (ADS)
Abdel-Aziz, Mohamed; Gavin, Sean
2004-10-01
Diffusion may obliterate fluctuation signals of the QCD phase transition in nuclear collisions at SPS and RHIC energies. We propose a hyperbolic diffusion equation to study the dissipation of net charge fluctuations [1]. This equation is needed in a relativistic context, because the classic parabolic diffusion equation violates causality. We find that causality substantially limits the extent to which diffusion can dissipate these fluctuations. [1] M. Abdel-Aziz and S. Gavin, nucl-th/0404058
-
GeneNetFinder2: Improved Inference of Dynamic Gene Regulatory Relations with Multiple Regulators.
Han, Kyungsook; Lee, Jeonghoon
2016-01-01
A gene involved in complex regulatory interactions may have multiple regulators since gene expression in such interactions is often controlled by more than one gene. Another thing that makes gene regulatory interactions complicated is that regulatory interactions are not static, but change over time during the cell cycle. Most research so far has focused on identifying gene regulatory relations between individual genes in a particular stage of the cell cycle. In this study we developed a method for identifying dynamic gene regulations of several types from the time-series gene expression data. The method can find gene regulations with multiple regulators that work in combination or individually as well as those with single regulators. The method has been implemented as the second version of GeneNetFinder (hereafter called GeneNetFinder2) and tested on several gene expression datasets. Experimental results with gene expression data revealed the existence of genes that are not regulated by individual genes but rather by a combination of several genes. Such gene regulatory relations cannot be found by conventional methods. Our method finds such regulatory relations as well as those with multiple, independent regulators or single regulators, and represents gene regulatory relations as a dynamic network in which different gene regulatory relations are shown in different stages of the cell cycle. GeneNetFinder2 is available at http://bclab.inha.ac.kr/GeneNetFinder and will be useful for modeling dynamic gene regulations with multiple regulators.
-
Ndjinga, Julie K; Minakawa, Noboru
2010-10-12
Malaria is the most prominent disease in the Democratic Republic of the Congo (DRC), and long-lasting insecticide-treated nets (LLINs) have been distributed free of charge since 2006 to combat the disease. However, the success of this bed net campaign depends on sufficient bed net use in all age groups. This study was designed to examine the factors affecting bed net use in villages outside of Kinshasa. Two villages along the Congo River, totalling 142 households with 640 residents, were surveyed using a standard questionnaire. The interview determined the number, ages, and sexes of family members; the education level of the family head; the number, colour, and type of nets owned; and the number of nets used in the previous night. The size of house was also measured, and numbers of rooms and beds were recorded. These variables were examined to reveal important factors that affect bed net use. A total of 469 nets were counted, and nearly all nets were white LLINs. Of these nets, 229 (48.8%) nets were used by 284 (44.4%) residents. Bed nets were used by over 90% of children 5 to 15 years of age, whereas less than 50% of the residents in other age groups used bed nets. The important variables affecting bed net use were numbers of beds and rooms in the house and the education level of the family head of household. Education was the most important factor affecting bed net use in the villages outside Kinshasa. Development of an educational programme, particularly one directed toward parents, is necessary to reduce misconceptions and increase prevalence of bed net use among all age groups.
-
NASA Astrophysics Data System (ADS)
Zhang, Ruili; Wang, Yulei; He, Yang; Xiao, Jianyuan; Liu, Jian; Qin, Hong; Tang, Yifa
2018-02-01
Relativistic dynamics of a charged particle in time-dependent electromagnetic fields has theoretical significance and a wide range of applications. The numerical simulation of relativistic dynamics is often multi-scale and requires accurate long-term numerical simulations. Therefore, explicit symplectic algorithms are much more preferable than non-symplectic methods and implicit symplectic algorithms. In this paper, we employ the proper time and express the Hamiltonian as the sum of exactly solvable terms and product-separable terms in space-time coordinates. Then, we give the explicit symplectic algorithms based on the generating functions of orders 2 and 3 for relativistic dynamics of a charged particle. The methodology is not new, which has been applied to non-relativistic dynamics of charged particles, but the algorithm for relativistic dynamics has much significance in practical simulations, such as the secular simulation of runaway electrons in tokamaks.
-
Yan, Yaming; Song, Linze; Shi, Qiang
2018-02-28
By employing several lattice model systems, we investigate the free energy barrier and real-time dynamics of charge separation in organic photovoltaic (OPV) cells. It is found that the combined effects of the external electric field, entropy, and charge delocalization reduce the free energy barrier significantly. The dynamic disorder reduces charge carrier delocalization and results in the increased charge separation barrier, while the effect of static disorder is more complicated. Simulation of the real-time dynamics indicates that the free charge generation process involves multiple time scales, including an ultrafast component within hundreds of femtoseconds, an intermediate component related to the relaxation of the hot charge transfer (CT) state, and a slow component on the time scale of tens of picoseconds from the thermally equilibrated CT state. Effects of hot exciton dissociation as well as its dependence on the energy offset between the Frenkel exciton and the CT state are also analyzed. The current results indicate that only a small energy offset between the band gap and the lowest energy CT state is needed to achieve efficient free charge generation in OPV devices, which agrees with recent experimental findings.
-
Ishizuka, Ryosuke; Matubayasi, Nobuyuki
2016-02-09
A self-consistent scheme is developed to determine the atomic partial charges of ionic liquid. Molecular dynamics (MD) simulation was conducted to sample a set of ion configurations, and these configurations were subject to density functional theory (DFT) calculations to determine the partial charges. The charges were then averaged and used as inputs for the subsequent MD simulation, and MD and DFT calculations were repeated until the MD results are not altered any more. We applied this scheme to 1,3-dimethylimidazolium bis(trifluoromethylsulfonyl) imide ([C1mim][NTf2]) and investigated its structure and dynamics as a function of temperature. At convergence, the average ionic charges were ±0.84 e at 350 K due to charge transfer among ions, where e is the elementary charge, while the reduced ionic charges do not affect strongly the density of [C1mim][NTf2] and radial distribution function. Instead, major effects are found on the energetics and dynamics, with improvements of the overestimated heat of vaporization and the too slow motions of ions observed in MD simulations using commonly used force fields.
-
NASA Astrophysics Data System (ADS)
Yan, Yaming; Song, Linze; Shi, Qiang
2018-02-01
By employing several lattice model systems, we investigate the free energy barrier and real-time dynamics of charge separation in organic photovoltaic (OPV) cells. It is found that the combined effects of the external electric field, entropy, and charge delocalization reduce the free energy barrier significantly. The dynamic disorder reduces charge carrier delocalization and results in the increased charge separation barrier, while the effect of static disorder is more complicated. Simulation of the real-time dynamics indicates that the free charge generation process involves multiple time scales, including an ultrafast component within hundreds of femtoseconds, an intermediate component related to the relaxation of the hot charge transfer (CT) state, and a slow component on the time scale of tens of picoseconds from the thermally equilibrated CT state. Effects of hot exciton dissociation as well as its dependence on the energy offset between the Frenkel exciton and the CT state are also analyzed. The current results indicate that only a small energy offset between the band gap and the lowest energy CT state is needed to achieve efficient free charge generation in OPV devices, which agrees with recent experimental findings.
-
Validated simulator for space debris removal with nets and other flexible tethers applications
NASA Astrophysics Data System (ADS)
Gołębiowski, Wojciech; Michalczyk, Rafał; Dyrek, Michał; Battista, Umberto; Wormnes, Kjetil
2016-12-01
In the context of active debris removal technologies and preparation activities for the e.Deorbit mission, a simulator for net-shaped elastic bodies dynamics and their interactions with rigid bodies, has been developed. Its main application is to aid net design and test scenarios for space debris deorbitation. The simulator can model all the phases of the debris capturing process: net launch, flight and wrapping around the target. It handles coupled simulation of rigid and flexible bodies dynamics. Flexible bodies were implemented using Cosserat rods model. It allows to simulate flexible threads or wires with elasticity and damping for stretching, bending and torsion. Threads may be combined into structures of any topology, so the software is able to simulate nets, pure tethers, tether bundles, cages, trusses, etc. Full contact dynamics was implemented. Programmatic interaction with simulation is possible - i.e. for control implementation. The underlying model has been experimentally validated and due to significant gravity influence, experiment had to be performed in microgravity conditions. Validation experiment for parabolic flight was a downscaled process of Envisat capturing. The prepacked net was launched towards the satellite model, it expanded, hit the model and wrapped around it. The whole process was recorded with 2 fast stereographic camera sets for full 3D trajectory reconstruction. The trajectories were used to compare net dynamics to respective simulations and then to validate the simulation tool. The experiments were performed on board of a Falcon-20 aircraft, operated by National Research Council in Ottawa, Canada. Validation results show that model reflects phenomenon physics accurately enough, so it may be used for scenario evaluation and mission design purposes. The functionalities of the simulator are described in detail in the paper, as well as its underlying model, sample cases and methodology behind validation. Results are presented and typical use cases are discussed showing that the software may be used to design throw nets for space debris capturing, but also to simulate deorbitation process, chaser control system or general interactions between rigid and elastic bodies - all in convenient and efficient way. The presented work was led by SKA Polska under the ESA contract, within the CleanSpace initiative.
-
Explicit symplectic algorithms based on generating functions for charged particle dynamics.
Zhang, Ruili; Qin, Hong; Tang, Yifa; Liu, Jian; He, Yang; Xiao, Jianyuan
2016-07-01
Dynamics of a charged particle in the canonical coordinates is a Hamiltonian system, and the well-known symplectic algorithm has been regarded as the de facto method for numerical integration of Hamiltonian systems due to its long-term accuracy and fidelity. For long-term simulations with high efficiency, explicit symplectic algorithms are desirable. However, it is generally believed that explicit symplectic algorithms are only available for sum-separable Hamiltonians, and this restriction limits the application of explicit symplectic algorithms to charged particle dynamics. To overcome this difficulty, we combine the familiar sum-split method and a generating function method to construct second- and third-order explicit symplectic algorithms for dynamics of charged particle. The generating function method is designed to generate explicit symplectic algorithms for product-separable Hamiltonian with form of H(x,p)=p_{i}f(x) or H(x,p)=x_{i}g(p). Applied to the simulations of charged particle dynamics, the explicit symplectic algorithms based on generating functions demonstrate superiorities in conservation and efficiency.
-
Explicit symplectic algorithms based on generating functions for charged particle dynamics
NASA Astrophysics Data System (ADS)
Zhang, Ruili; Qin, Hong; Tang, Yifa; Liu, Jian; He, Yang; Xiao, Jianyuan
2016-07-01
Dynamics of a charged particle in the canonical coordinates is a Hamiltonian system, and the well-known symplectic algorithm has been regarded as the de facto method for numerical integration of Hamiltonian systems due to its long-term accuracy and fidelity. For long-term simulations with high efficiency, explicit symplectic algorithms are desirable. However, it is generally believed that explicit symplectic algorithms are only available for sum-separable Hamiltonians, and this restriction limits the application of explicit symplectic algorithms to charged particle dynamics. To overcome this difficulty, we combine the familiar sum-split method and a generating function method to construct second- and third-order explicit symplectic algorithms for dynamics of charged particle. The generating function method is designed to generate explicit symplectic algorithms for product-separable Hamiltonian with form of H (x ,p ) =pif (x ) or H (x ,p ) =xig (p ) . Applied to the simulations of charged particle dynamics, the explicit symplectic algorithms based on generating functions demonstrate superiorities in conservation and efficiency.
-
Charging dynamics of supercapacitors with narrow cylindrical nanopores.
Lee, Alpha A; Kondrat, Svyatoslav; Oshanin, Gleb; Kornyshev, Alexei A
2014-08-08
We present a coarse-grained, continuum kinetic theory for charging supercapacitors with narrow cylindrical nanopores. The theory reveals that the occupancy of a nonpolarized pore and the energy barrier for ion-ion interdiffusion are the key issues controlling the different regimes of dynamic response. For 'ionophobic' pores, where the pore is empty at no applied voltage, charge density advances into the pore via diffusion-like dynamics. The mechanism of charging an 'ionophilic' pore is starkly different: for moderate ionophilicities, co-ions are expelled from the pore in a front-like manner, with significant 'congestion' at the pore entrance predicted for strong ionophilicity. We thus show that pore ionophilicity is detrimental to the speed of charging/discharging cycles, whereas making pores more ionophobic can substantially accelerate charging and cyclic recharging.
-
Charging dynamics of supercapacitors with narrow cylindrical nanopores
NASA Astrophysics Data System (ADS)
Lee, Alpha A.; Kondrat, Svyatoslav; Oshanin, Gleb; Kornyshev, Alexei A.
2014-08-01
We present a coarse-grained, continuum kinetic theory for charging supercapacitors with narrow cylindrical nanopores. The theory reveals that the occupancy of a nonpolarized pore and the energy barrier for ion-ion interdiffusion are the key issues controlling the different regimes of dynamic response. For ‘ionophobic’ pores, where the pore is empty at no applied voltage, charge density advances into the pore via diffusion-like dynamics. The mechanism of charging an ‘ionophilic’ pore is starkly different: for moderate ionophilicities, co-ions are expelled from the pore in a front-like manner, with significant ‘congestion’ at the pore entrance predicted for strong ionophilicity. We thus show that pore ionophilicity is detrimental to the speed of charging/discharging cycles, whereas making pores more ionophobic can substantially accelerate charging and cyclic recharging.
-
Phonon-coupled ultrafast interlayer charge oscillation at van der Waals heterostructure interfaces
NASA Astrophysics Data System (ADS)
Zheng, Qijing; Xie, Yu; Lan, Zhenggang; Prezhdo, Oleg V.; Saidi, Wissam A.; Zhao, Jin
2018-05-01
Van der Waals (vdW) heterostructures of transition-metal dichalcogenide (TMD) semiconductors are central not only for fundamental science, but also for electro- and optical-device technologies where the interfacial charge transfer is a key factor. Ultrafast interfacial charge dynamics has been intensively studied, however, the atomic scale insights into the effects of the electron-phonon (e-p) coupling are still lacking. In this paper, using time dependent ab initio nonadiabatic molecular dynamics, we study the ultrafast interfacial charge transfer dynamics of two different TMD heterostructures MoS2/WS2 and MoSe2/WSe2 , which have similar band structures but different phonon frequencies. We found that MoSe2/WSe2 has softer phonon modes compared to MoS2/WS2 , and thus phonon-coupled charge oscillation can be excited with sufficient phonon excitations at room temperature. In contrast, for MoS2/WS2 , phonon-coupled interlayer charge oscillations are not easily excitable. Our study provides an atomic level understanding on how the phonon excitation and e-p coupling affect the interlayer charge transfer dynamics, which is valuable for both the fundamental understanding of ultrafast dynamics at vdW hetero-interfaces and the design of novel quasi-two-dimensional devices for optoelectronic and photovoltaic applications.
-
Charge Separation and Exciton Dynamics at Polymer/ZnO Interface from First-Principles Simulations.
Wu, Guangfen; Li, Zi; Zhang, Xu; Lu, Gang
2014-08-07
Charge separation and exciton dynamics play a crucial role in determining the performance of excitonic photovoltaics. Using time-dependent density functional theory with a range-separated exchange-correlation functional as well as nonadiabatic ab initio molecular dynamics, we have studied the formation and dynamics of charge-transfer (CT) excitons at polymer/ZnO interface. The interfacial atomic structure, exciton density of states and conversions between exciton species are examined from first-principles. The exciton dynamics exhibits both adiabatic and nonadiabatic characters. While the adiabatic transitions are facilitated by C═C vibrations along the polymer (P3HT) backbone, the nonadiabatic transitions are realized by exciton hopping between the excited states. We find that the localized ZnO surface states lead to localized low-energy CT states and poor charge separation. In contrast, the surface states of crystalline C60 are indistinguishable from the bulk states, resulting in delocalized CT states and efficient charge separation in polymer/fullerene (P3HT/PCBM) heterojunctions. The hot CT states are found to cool down in an ultrafast time scale and may not play a major role in charge separation of P3HT/ZnO. Finally we suggest that the dimensions of nanostructured acceptors can be tuned to obtain both efficient charge separation and high open circuit voltages.
-
Aggregation of flexible polyelectrolytes: Phase diagram and dynamics.
Tom, Anvy Moly; Rajesh, R; Vemparala, Satyavani
2017-10-14
Similarly charged polymers in solution, known as polyelectrolytes, are known to form aggregated structures in the presence of oppositely charged counterions. Understanding the dependence of the equilibrium phases and the dynamics of the process of aggregation on parameters such as backbone flexibility and charge density of such polymers is crucial for insights into various biological processes which involve biological polyelectrolytes such as protein, DNA, etc. Here, we use large-scale coarse-grained molecular dynamics simulations to obtain the phase diagram of the aggregated structures of flexible charged polymers and characterize the morphology of the aggregates as well as the aggregation dynamics, in the presence of trivalent counterions. Three different phases are observed depending on the charge density: no aggregation, a finite bundle phase where multiple small aggregates coexist with a large aggregate and a fully phase separated phase. We show that the flexibility of the polymer backbone causes strong entanglement between charged polymers leading to additional time scales in the aggregation process. Such slowing down of the aggregation dynamics results in the exponent, characterizing the power law decay of the number of aggregates with time, to be dependent on the charge density of the polymers. These results are contrary to those obtained for rigid polyelectrolytes, emphasizing the role of backbone flexibility.
-
Modeling and Simulation of Metallurgical Process Based on Hybrid Petri Net
NASA Astrophysics Data System (ADS)
Ren, Yujuan; Bao, Hong
2016-11-01
In order to achieve the goals of energy saving and emission reduction of iron and steel enterprises, an increasing number of modeling and simulation technologies are used to research and analyse metallurgical production process. In this paper, the basic principle of Hybrid Petri net is used to model and analyse the Metallurgical Process. Firstly, the definition of Hybrid Petri Net System of Metallurgical Process (MPHPNS) and its modeling theory are proposed. Secondly, the model of MPHPNS based on material flow is constructed. The dynamic flow of materials and the real-time change of each technological state in metallurgical process are simulated vividly by using this model. The simulation process can implement interaction between the continuous event dynamic system and the discrete event dynamic system at the same level, and play a positive role in the production decision.
-
Longitudinal dynamics of an intense electron beam
NASA Astrophysics Data System (ADS)
Harris, John Richardson
2005-11-01
The dynamics of charged particle beams are governed by the particles' thermal velocities, external focusing forces, and Coulomb forces. Beams in which Coulomb forces play the dominant role are known as space charge dominated, or intense. Intense beams are of great interest for heavy ion fusion, spallation neutron sources, free-electron lasers, and other applications. In addition, all beams of interest are dominated by space charge forces when they are first created, so an understanding of space charge effects is critical to explain the later evolution of any beam. Historically, more attention has been paid to the transverse dynamics of beams. However, many interesting and important effects in beams occur along their length. These longitudinal effects can be limiting factors in many systems. For example, modulation or structure applied to the beam at low energy will evolve under space charge forces. Depending on the intended use of the beam and the nature of the modulation, this may result in improved or degraded performance. To study longitudinal dynamics in intense beams, experiments were conducted using the University of Maryland Electron Ring, a 10 keV, 100 mA electron transport system. These experiments concentrated on space charge driven changes in beam length in parabolic and rectangular beams, beam density and velocity modulation, and space charge wave propagation. Coupling between the transverse and longitudinal dynamics was also investigated. These experiments involved operating the UMER gun in space charge limited, temperature limited, triode amplification, photon limited, and hybrid modes. Results of these experiments are presented here, along with a theoretical framework for understanding the longitudinal dynamics of intense beams.
-
40 CFR 1065.190 - PM-stabilization and weighing environments for gravimetric analysis.
Code of Federal Regulations, 2013 CFR
2013-07-01
... neutralizer manufacturer. (ii) You may use other neutralizers, such as corona-discharge ionizers. If you use a corona-discharge ionizer, we recommend that you monitor it for neutral net charge according to the...
-
40 CFR 1065.190 - PM-stabilization and weighing environments for gravimetric analysis.
Code of Federal Regulations, 2011 CFR
2011-07-01
... recommended by the neutralizer manufacturer. (ii) You may use other neutralizers, such as corona-discharge ionizers. If you use a corona-discharge ionizer, we recommend that you monitor it for neutral net charge...
-
40 CFR 1065.190 - PM-stabilization and weighing environments for gravimetric analysis.
Code of Federal Regulations, 2014 CFR
2014-07-01
... neutralizer manufacturer. (ii) You may use other neutralizers, such as corona-discharge ionizers. If you use a corona-discharge ionizer, we recommend that you monitor it for neutral net charge according to the...
-
40 CFR 1065.190 - PM-stabilization and weighing environments for gravimetric analysis.
Code of Federal Regulations, 2012 CFR
2012-07-01
... neutralizer manufacturer. (ii) You may use other neutralizers, such as corona-discharge ionizers. If you use a corona-discharge ionizer, we recommend that you monitor it for neutral net charge according to the...
-
40 CFR 1065.190 - PM-stabilization and weighing environments for gravimetric analysis.
Code of Federal Regulations, 2010 CFR
2010-07-01
... recommended by the neutralizer manufacturer. (ii) You may use other neutralizers, such as corona-discharge ionizers. If you use a corona-discharge ionizer, we recommend that you monitor it for neutral net charge...
-
DOE Office of Scientific and Technical Information (OSTI.GOV)
Bird, Lori; Davidson, Carolyn; McLaren, Joyce
With rapid growth in energy efficiency and distributed generation, electric utilities are anticipating stagnant or decreasing electricity sales, particularly in the residential sector. Utilities are increasingly considering alternative rates structures that are designed to recover fixed costs from residential solar photovoltaic (PV) customers with low net electricity consumption. Proposed structures have included fixed charge increases, minimum bills, and increasingly, demand rates - for net metered customers and all customers. This study examines the electricity bill implications of various residential rate alternatives for multiple locations within the United States. For the locations analyzed, the results suggest that residential PV customers offset,more » on average, between 60% and 99% of their annual load. However, roughly 65% of a typical customer's electricity demand is non-coincidental with PV generation, so the typical PV customer is generally highly reliant on the grid for pooling services.« less
-
NASA Astrophysics Data System (ADS)
Amyx, K.; Sternovsky, Z.; Knappmiller, S.; Robertson, S.; Horanyi, M.; Gumbel, J.
2008-01-01
The MAGIC sounding rocket, launched in January 2005 into the polar mesosphere, carried two detectors for charged aerosol particles. The detectors are graphite patch collectors mounted flush with the skin of the payload and are connected to sensitive electrometers. The measured signal is the net current deposited on the detectors by heavy aerosol particles. The collection of electrons and ions is prevented by magnetic shielding and a small positive bias, respectively. Both instruments detected a layer of heavy aerosol particles between 80 and 85 km with a number density approximately 103 cm-3. Aerodynamic flow simulations imply that the collected particles are larger than ˜1 nm in radius. The particles are detected as a net positive charge deposited on the graphite collectors. It is suggested that the measured positive polarity is due to the electrification of the smoke particles upon impact on the graphite collectors.
-
Predicting catalyst-support interactions between metal nanoparticles and amorphous silica supports
NASA Astrophysics Data System (ADS)
Ewing, Christopher S.; Veser, Götz; McCarthy, Joseph J.; Lambrecht, Daniel S.; Johnson, J. Karl
2016-10-01
Metal-support interactions significantly affect the stability and activity of supported catalytic nanoparticles (NPs), yet there is no simple and reliable method for estimating NP-support interactions, especially for amorphous supports. We present an approach for rapid prediction of catalyst-support interactions between Pt NPs and amorphous silica supports for NPs of various sizes and shapes. We use density functional theory calculations of 13 atom Pt clusters on model amorphous silica supports to determine linear correlations relating catalyst properties to NP-support interactions. We show that these correlations can be combined with fast discrete element method simulations to predict adhesion energy and NP net charge for NPs of larger sizes and different shapes. Furthermore, we demonstrate that this approach can be successfully transferred to Pd, Au, Ni, and Fe NPs. This approach can be used to quickly screen stability and net charge transfer and leads to a better fundamental understanding of catalyst-support interactions.
-
NASA Technical Reports Server (NTRS)
Mach, D. M.; Koshak, W. J.
2007-01-01
A matrix calibration procedure has been developed that uniquely relates the electric fields measured at the aircraft with the external vector electric field and net aircraft charge. The calibration method can be generalized to any reasonable combination of electric field measurements and aircraft. A calibration matrix is determined for each aircraft that represents the individual instrument responses to the external electric field. The aircraft geometry and configuration of field mills (FMs) uniquely define the matrix. The matrix can then be inverted to determine the external electric field and net aircraft charge from the FM outputs. A distinct advantage of the method is that if one or more FMs need to be eliminated or deemphasized [e.g., due to a malfunction), it is a simple matter to reinvert the matrix without the malfunctioning FMs. To demonstrate the calibration technique, data are presented from several aircraft programs (ER-2, DC-8, Altus, and Citation).
-
Possible charge analogues of spin transfer torques in bulk superconductors
NASA Astrophysics Data System (ADS)
Garate, Ion
2014-03-01
Spin transfer torques (STT) occur when electric currents travel through inhomogeneously magnetized systems and are important for the motion of magnetic textures such as domain walls. Since superconductors are easy-plane ferromagnets in particle-hole (charge) space, it is natural to ask whether any charge duals of STT phenomena exist therein. We find that the superconducting analogue of the adiabatic STT vanishes in a bulk superconductor with a momentum-independent order parameter, while the superconducting counterpart of the nonadiabatic STT does not vanish. This nonvanishing superconducting torque is induced by heat (rather than charge) currents and acts on the charge (rather than spin) degree of freedom. It can become significant in the vicinity of the superconducting transition temperature, where it generates a net quasiparticle charge and alters the dispersion and linewidth of low-frequency collective modes. This work has been financially supported by Canada's NSERC.
-
Zhu, Kewu; Ng, Wai Kiong; Shen, Shoucang; Tan, Reginald B H; Heng, Paul W S
2008-11-01
To develop a device for simultaneous measurement of particle aerodynamic diameter and electrostatic charge of inhalation aerosols. An integrated system consisting of an add-on charge measurement device and a liquid impinger was developed to simultaneously determine particle aerodynamic diameter and electrostatic charge. The accuracy in charge measurement and fine particle fraction characterization of the new system was evaluated. The integrated system was then applied to analyze the electrostatic charges of a DPI formulation composed of salbutamol sulphate-Inhalac 230 dispersed using a Rotahaler. The charge measurement accuracy was comparable with the Faraday cage method, and incorporation of the charge measurement module had no effect on the performance of the liquid impinger. Salbutamol sulphate carried negative charges while the net charge of Inhalac 230 and un-dispersed salbutamol sulphate was found to be positive after being aerosolized from the inhaler. The instantaneous current signal was strong with small noise to signal ratio, and good reproducibility of charge to mass ratio was obtained for the DPI system investigated. A system for simultaneously measuring particle aerodynamic diameter and aerosol electrostatic charges has been developed, and the system provides a non-intrusive and reliable electrostatic charge characterization method for inhalation dosage forms.
-
Realization of planning design of mechanical manufacturing system by Petri net simulation model
NASA Astrophysics Data System (ADS)
Wu, Yanfang; Wan, Xin; Shi, Weixiang
1991-09-01
Planning design is to work out a more overall long-term plan. In order to guarantee a mechanical manufacturing system (MMS) designed to obtain maximum economical benefit, it is necessary to carry out a reasonable planning design for the system. First, some principles on planning design for MMS are introduced. Problems of production scheduling and their decision rules for computer simulation are presented. Realizable method of each production scheduling decision rule in Petri net model is discussed. Second, the solution of conflict rules for conflict problems during running Petri net is given. Third, based on the Petri net model of MMS which includes part flow and tool flow, according to the principle of minimum event time advance, a computer dynamic simulation of the Petri net model, that is, a computer dynamic simulation of MMS, is realized. Finally, the simulation program is applied to a simulation exmple, so the scheme of a planning design for MMS can be evaluated effectively.
-
DOE Office of Scientific and Technical Information (OSTI.GOV)
Laurent, Matthew A.; Gupta, Geetak; Wienecke, Steven
Al{sub x}In{sub y}Ga{sub (1-x-y)}N materials show promise for use in GaN-based heterojunction devices. The growth of these materials has developed to the point where they are beginning to see implementation in high electron mobility transistors (HEMTs) and light emitting diodes. However, the electrical properties of these materials are still poorly understood, especially as related to the net polarization charge at the AlInGaN/GaN interface (Q{sub π}(net)). All theoretical calculations of Q{sub π}(net) share the same weakness: dependence upon polarization bowing parameters, which describe the deviation in Q{sub π}(net) from Vegard's law. In this study, direct analysis of Q{sub π}(net) for Al{submore » 0.54}In{sub 0.12}Ga{sub 0.34}N/GaN HEMTs is reported as extracted from C-V, I-V, and Hall measurements performed on samples grown by metalorganic chemical vapor deposition. An average value for Q{sub π}(net) is calculated to be 2.015 × 10{sup −6} C/cm{sup 2}, with just 6.5% variation between measurement techniques.« less
-
DOE Office of Scientific and Technical Information (OSTI.GOV)
Fang, Li; Xiong, Hui; Kukk, Edwin
Molecular dynamics is of fundamental interest in natural science research. The capability of investigating molecular dynamics is one of the various motivations for ultrafast optics. Here, we present our investigation of photoionization and nuclear dynamics in methyl iodine (CH 3I) molecule with an X-ray pump X-ray probe scheme. The pump–probe experiment was realized with a two-mirror X-ray split and delay apparatus. Time-of-flight mass spectra at various pump–probe delay times were recorded to obtain the time profile for the creation of high charge states via sequential ionization and for molecular dissociation. We observed high charge states of atomic iodine up tomore » 29+, and visualized the evolution of creating these high atomic ion charge states, including their population suppression and enhancement as the arrival time of the second X-ray pulse was varied. We also show the evolution of the kinetics of the high charge states upon the timing of their creation during the ionization-dissociation coupled dynamics. We demonstrate the implementation of X-ray pump–probe methodology for investigating X-ray induced molecular dynamics with femtosecond temporal resolution. The results indicate the footprints of ionization that lead to high charge states, probing the long-range potential curves of the high charge states.« less
-
Evaporation-Driven Charge Redistribution and Current Generation for Energy Harvesting Applications
2008-12-01
has occurred and the system has a net positive energy gain, ∆Ecycle, as given by equation (5). 2 2 1 outstorecycle VCE =∆ (5) 5.5 Voltage...then the energy gained using the constant charge model can be represented by equation ( 2 ). minmaxminmax )( 2 1 VVCCE −=∆ ( 2 ) 3. DEVICE...evaporation. Evaporation can be the caused by changes in multiple environmental conditions such as: ( 1 ) percent relative humidity, ( 2 ) temperature, (3
-
Dores, R M; Sei, C A; Morrissey, M A; Crim, J W; Kawauchi, H
1988-01-01
Acid extracts of the intermediate pituitary of the holostean fish, Amia calva, were fractionated by gel filtration chromatography and analyzed with radioimmunoassays specific for N-acetylated beta-endorphin and C-terminally amidated alpha-MSH. In these extracts beta-endorphin-related immunoreactive material and alpha-MSH-related immunoreactive material were present in roughly equimolar amounts. The immunoreactive beta-endorphin-sized material was tested for opiate receptor binding activity using a beta-endorphin radioreceptor assay. The results of these studies were negative. The immunoreactive beta-endorphin-sized material was further analyzed by cation exchange chromatography at pH 2.5. Two major and three minor peaks of immunoreactive material were isolated. Peak 5 exhibited a net charge of +7 at pH 2.5 and represented 53% of the total immunoreactivity recovered. Peak 2 with a net charge of +3 at this pH represented 38% of the total immunoreactivity recovered. The minor forms, Peaks 1, 3 and 4, exhibited net charges of +2, +4 and +6, respectively. The apparent molecular weights of Peaks 2 and 5 were determined on a Sephadex G-50 column. Peak 2 had an apparent molecular weight of 2.7 Kd and Peak 5 had an apparent molecular weight of 3.5 Kd. Reverse phase HPLC analysis of Peak 5 indicates that this form of Amia beta-endorphin had chromatographic properties similar to salmon beta-endorphin II. These results would suggest that N-terminal acetylation and C-terminal proteolytic cleavage are important post-translational modifications of the forms of Amia beta-endorphin.
-
Liming effects on cadmium stabilization in upland soil affected by gold mining activity.
Hong, Chang Oh; Lee, Do Kyoung; Chung, Doug Young; Kim, Pil Joo
2007-05-01
To reduce cadmium (Cd) uptake of plants cultivated in heavy metal-contaminated soil, the best liming material was selected in the incubation test. The effect of the selected material was evaluated in the field. In the incubation experimentation, CaCO(3), Ca(OH)(2), CaSO(4).2H(2)O, and oyster shell meal were mixed with soil at rates corresponding to 0, 400, 800, 1600, 3200 mg Ca kg(-1). The limed soil was moistened to 70% of field moisture capacity, and incubated at 25 degrees C for 4 weeks. Ca(OH)(2) was found to be more efficient on reducing soil NH(4)OAc extractable Cd concentration, due to pH increase induced net negative charge. The selected Ca(OH)(2) was applied at rates 0, 2, 4, 8 Mg ha(-1) and then cultivated radish (Raphanus sativa L.) in the field. NH(4)OAc extractable Cd concentration of soil and plant Cd concentration decreased significantly with increasing Ca(OH)(2) rate, since alkaline-liming material markedly increased net negative charge of soil induced by pH increase, and decreased bioavailable Cd fractions (exchangeable + acidic and reducible Cd fraction) during radish cultivation. Cadmium uptake of radish could be reduced by about 50% by amending with about 5 Mg ha(-1) Ca(OH)(2) without adverse effect on radish yield and growth. The increase of net negative charge of soil by Ca(OH)(2) application may suppress Cd uptake and the competition between Ca(2+) and Cd(2+) may additionally affect the suppression of Cd uptake.
-
Usrey, Monica L; Nair, Nitish; Agnew, Daniel E; Pina, Cesar F; Strano, Michael S
2007-07-03
The electrophoretic mobilities of single-walled carbon nanotubes (SWNTs) in agarose gels subjected to negatively charged covalent functionalization and noncovalent anionic surfactant adsorption are compared using a simplified hydrodynamic model. Net charges are calculated on the basis of estimated friction coefficients for cylindrical rodlike particles. The effects of functionalization with negatively charged 4-hydroxybenzene diazonium and anionic sodium cholate are quantified and compared with model predictions. The adsorption of Na+ counterions into the nonionic surfactant layer adsorbed on SWNTs (Triton-X-405) is shown to induce a positive charge and reverse the mobility under select conditions. This effect has not been identified or quantified for nanoparticle systems and may be important in the processing of these systems.
-
Investigating the effect of mutation on the thermo stability of GB1 protein
NASA Astrophysics Data System (ADS)
Sawitri, K. N.; Sumaryada, T.; Ambarsari, L.; Wahyudi, S. T.
2018-04-01
The thermo stability of wild-type and mutants of the B1 domain of Protein G (GB1 protein) have been studied using molecular dynamics simulation and free energy perturbation simulation. This research is aimed to examine what residue or what interaction that has a major role in the thermo stability of GB1 protein thermo stability by using the point mutation method. Based on the analysis, the unfolding of wild-type protein occurred in 500 K simulation at 704 ps. The mutations were chosen based on the changes in some analysis parameters and the calculated net solvation free energy change. It was found that a simple replacement of a positively charged residue in the β-sheet (K4S) decreases the stability of GB1 protein (unfolding at 452 ps), while the replacement of a negatively charged residue in the α-helix (E27G) increases the stability (unfolding at 846 ps). It was also found that the K4A mutation will break the α-helix and all β-sheet into the coil and turn. All those results suggest that the non-bonded interaction has the major role in the thermo stability of GB1 protein with the β-sheets were identified as the most important structure in the thermo stability of GB1 protein..
-
NASA Astrophysics Data System (ADS)
Tran, Phong A.; Nguyen, Hiep T.; Fox, Kate; Tran, Nhiem
2018-03-01
Iron oxide magnetic nanoparticles have significant potential in biomedical applications such as in diagnosis, imaging and therapeutic agent delivery. The choice of stabilizers and surface functionalization is important as it is known to strongly influence the cytotoxicity of the nanoparticles. The present study aimed at investigating the effects of surface charges on the cytotoxicity of iron oxide nanoparticles. We used a co-precipitation method to synthesize iron oxide nanoparticles which were then stabilized with either chitosan (CS) or polyvinyl alcohol (PVA) which have net positive charge and zero charge at physiological pH, respectively. The nanoparticles were characterized in terms of size, charges and chemical oxidation state. Cytotoxicity of the nanoparticles was assessed using mouse fibroblast cells and was correlated with surface charges of the nanoparticles and their aggregation.
-
Charge-coupled-device X-ray detector performance model
NASA Technical Reports Server (NTRS)
Bautz, M. W.; Berman, G. E.; Doty, J. P.; Ricker, G. R.
1987-01-01
A model that predicts the performance characteristics of CCD detectors being developed for use in X-ray imaging is presented. The model accounts for the interactions of both X-rays and charged particles with the CCD and simulates the transport and loss of charge in the detector. Predicted performance parameters include detective and net quantum efficiencies, split-event probability, and a parameter characterizing the effective thickness presented by the detector to cosmic-ray protons. The predicted performance of two CCDs of different epitaxial layer thicknesses is compared. The model predicts that in each device incomplete recovery of the charge liberated by a photon of energy between 0.1 and 10 keV is very likely to be accompanied by charge splitting between adjacent pixels. The implications of the model predictions for CCD data processing algorithms are briefly discussed.
-
Boncina, Matjaz; Rescic, Jurij; Vlachy, Vojko
2008-08-01
The solubility of aqueous solutions of lysozyme in the presence of polyethylene glycol and various alkaline salts was studied experimentally. The protein-electrolyte mixture was titrated with polyethylene glycol, and when precipitation of the protein occurred, a strong increase of the absorbance at 340 nm was observed. The solubility data were obtained as a function of experimental variables such as protein and electrolyte concentrations, electrolyte type, degree of polymerization of polyethylene glycol, and pH of the solution; the last defines the net charge of the lysozyme. The results indicate that the solubility of lysozyme decreases with the addition of polyethylene glycol; the solubility is lower for a polyethylene glycol with a higher degree of polymerization. Further, the logarithm of the protein solubility is a linear function of the polyethylene glycol concentration. The process is reversible and the protein remains in its native form. An increase of the electrolyte (NaCl) concentration decreases the solubility of lysozyme in the presence and absence of polyethylene glycol. The effect can be explained by the screening of the charged amino residues of the protein. The solubility experiments were performed at two different pH values (pH = 4.0 and 6.0), where the lysozyme net charge was +11 and +8, respectively. Ion-specific effects were systematically investigated. Anions such as Br(-), Cl(-), F(-), and H(2)PO(4)(-) (all in combination with Na(+)), when acting as counterions to a protein with positive net charge, exhibit a strong effect on the lysozyme solubility. The differences in protein solubility for chloride solutions with different cations Cs(+), K(+), and Na(+) (coions) were much smaller. The results at pH = 4.0 show that anions decrease the lysozyme solubility in the order F(-) < H(2)PO(4)(-) < Cl(-) < Br(-) (the inverse Hofmeister series), whereas cations follow the direct Hofmeister series (Cs(+) < K(+) < Na(+)) in this situation.
-
Schultz, Leonard Gene
1969-01-01
X-ray analysis of Li+- and K+-saturated samples, differential thermal analysis (DTA), thermal gravimetric analysis (TGA), and chemical analysis of 83 samples enable a distinction to be made between Wyoming, Tatatilla, Otay, Chambers, and non-ideal types of montmorillonite, and between ideal and non-ideal types of beidellite. The Greene-Kelly Li+-test differentiates between the montmorillonites and beidellites. Re-expansion with ethylene glycol after K+-saturation and heating at 300°C depends upon total net layer charge and not upon location of the charge. Wyoming-type montmorillonites characteristically have low net layer charge and re-expand to 17 Å. whereas most other montmorillonites and beidellites have a higher net layer charge and re-expand to less than 17 Å.Major differences in dehydroxylation temperatures cannot be related consistently to the amount of Al3+-for-Si4+ substitution, nor to the amount of Mg, Fe, type of interlayer cations, or particle size. The major factor controlling temperature of dehydroxylation seems to be the amount of structural (OH). Of 19 samples analyzed by TGA, montmorillonites and the one ideal beidellite that give dehydroxylation endotherms on their DTA curves between 650° and 760°C all contain nearly the ideal amount of 4(OH) per unit cell, but the non-ideal montmorillonites and beidellites that give dehydroxylation peaks between 550° and 600°C do not. Non-ideal beidellites contain more than the ideal amount of structural (OH) and non-ideal montmorillonites seem to contain less, although the low temperature of dehydroxylation of the latter could also be due to other structural defects. Change in X-ray diffraction intensity of the 001 reflection during dehydroxylation suggests that the extra (OH) of beidellite occurs at the apex of SiO4 or AlO4 tetrahedrons with the H+ of the (OH)- polarized toward vacant cation sites in the octahedral sheet.
-
Srikantha, Nishanthan; Mourad, Fatma; Suhling, Klaus; Elsaid, Naba; Levitt, James; Chung, Pei Hua; Somavarapu, Satyanarayana; Jackson, Timothy L
2012-09-01
The purpose of this study was to investigate the influence of molecular shape, conformability, net surface charge and tissue interaction on transscleral diffusion. Unfixed, porcine sclera was clamped in an Ussing chamber. Fluorophore-labelled neutral albumin, neutral dextran, or neutral ficoll were placed in one hemi-chamber and the rate of transscleral diffusion was measured over 24 h using a spectrophotometer. Experiments were repeated using dextrans and ficoll with positive or negative net surface charges. Fluorescence recovery after photobleaching (FRAP) was undertaken to compare transscleral diffusion with diffusion through a solution. All molecules were 70 kDa. With FRAP, the diffusion coefficient (D) of neutral molecules was highest for albumin, followed by ficoll, then dextran (p < 0.0001). Positive dextrans diffused fastest, followed by negative, then neutral dextrans (p = 0.0004). Neutral ficoll diffused the fastest, followed by positive then negative ficoll (p = 0.5865). For the neutral molecules, transscleral D was highest for albumin, followed by dextran, then ficoll (p < 0.0001). D was highest for negative ficoll, followed by neutral, then positive ficoll (p < 0.0001). By contrast, D was highest for positive dextran, followed by neutral, then negative dextran (p = 0.0021). In conclusion, diffusion in free solution does not predict transscleral diffusion and the molecular-tissue interaction is important. Molecular size, shape, and charge may all markedly influence transscleral diffusion, as may conformability to a lesser degree, but their effects may be diametrically opposed in different molecules, and their influence on diffusion is more complex than previously thought. Each variable cannot be considered in isolation, and the interplay of all these variables needs to be tested, when selecting or designing drugs for transscleral delivery. Copyright © 2012 Elsevier Ltd. All rights reserved.
-
NASA Technical Reports Server (NTRS)
Hirsch, A. I.; Little, W. S.; Houghton, R. A.; Scott, N. A.; White, J. D.
2004-01-01
We developed a process-based model of forest growth, carbon cycling, and land cover dynamics named CARLUC (for CARbon and Land Use Change) to estimate the size of terrestrial carbon pools in terra firme (non-flooded) forests across the Brazilian Legal Amazon and the net flux of carbon resulting from forest disturbance and forest recovery from disturbance. Our goal in building the model was to construct a relatively simple ecosystem model that would respond to soil and climatic heterogeneity that allows us to study of the impact of Amazonian deforestation, selective logging, and accidental fire on the global carbon cycle. This paper focuses on the net flux caused by deforestation and forest re-growth over the period from 1970-1998. We calculate that the net flux to the atmosphere during this period reached a maximum of approx. 0.35 PgC/yr (1PgC = 1 x 10(exp I5) gC) in 1990, with a cumulative release of approx. 7 PgC from 1970- 1998. The net flux is higher than predicted by an earlier study by a total of 1 PgC over the period 1989-1 998 mainly because CARLUC predicts relatively high mature forest carbon storage compared to the datasets used in the earlier study. Incorporating the dynamics of litter and soil carbon pools into the model increases the cumulative net flux by approx. 1 PgC from 1970-1998, while different assumptions about land cover dynamics only caused small changes. The uncertainty of the net flux, calculated with a Monte-Carlo approach, is roughly 35% of the mean value (1 SD).
-
DOE Office of Scientific and Technical Information (OSTI.GOV)
Dekan, G.; Farquhar, M.G.; Gabel, C.
Podocalyxin is the major sialoprotein of the rat glomerulus. Its function is to maintain the filtration slits of the glomerular epithelium open by virtue of its high net negative charge. The authors have used biosynthetic labeling and oligosaccharide analysis to characterize the anionic-charge-carrying moieties on this protein. Kidney slices from 2-day-old rats were biosynthetically labeled with ({sup 35}S)Cys, ({sup 3}H)Man, ({sup 3}H)GlcN, and {sup 35}SO{sub 4}, after which podocalyxin was immunoprecipitated and purified by SDS/PAGE. All these labels were incorporated into podocalyxin. Immunoprecipitates were subjected to digestion with specific glycosidases or digested with Pronase followed by chromatographic analysis of themore » released glycopeptides. Analysis of the {sup 35}SO{sub 4}-labeled glycopeptides indicated that both the N- and O-linked structures were sulfated. They conclude that in newborn rat kidney (i) podocalyxin contains both O- and N-linked oligosaccharides (ii) podocalyxin is sulfated, and (iii) sulfate is located on both O-linked oligosaccharides and on glycopeptides carrying tri- or tetrantennary N-linked structures. These results indicate that the net negative charge of podocalyxin is most likely derived from sulfate as well as from sialic acid residues.« less
-
Net air emissions from electric vehicles: the effect of carbon price and charging strategies.
Peterson, Scott B; Whitacre, J F; Apt, Jay
2011-03-01
Plug-in hybrid electric vehicles (PHEVs) may become part of the transportation fleet on time scales of a decade or two. We calculate the electric grid load increase and emissions due to vehicle battery charging in PJM and NYISO with the current generation mix, the current mix with a $50/tonne CO(2) price, and this case but with existing coal generators retrofitted with 80% CO(2) capture. We also examine all new generation being natural gas or wind+gas. PHEV fleet percentages between 0.4 and 50% are examined. Vehicles with small (4 kWh) and large (16 kWh) batteries are modeled with driving patterns from the National Household Transportation Survey. Three charging strategies and three scenarios for future electric generation are considered. When compared to 2020 CAFE standards, net CO(2) emissions in New York are reduced by switching from gasoline to electricity; coal-heavy PJM shows somewhat smaller benefits unless coal units are fitted with CCS or replaced with lower CO(2) generation. NO(X) is reduced in both RTOs, but there is upward pressure on SO(2) emissions or allowance prices under a cap.
-
DOE Office of Scientific and Technical Information (OSTI.GOV)
Giannessi, Luca; Quattromini, Marcello
1997-06-01
We describe the model for the simulation of charged beam dynamics in radiofrequency injectors used in the three dimensional code TREDI, where the inclusion of space charge fields is obtained by means of the Lienard-Wiechert retarded potentials. The problem of charge screening is analyzed in covariant form and some general recipes for charge assignment and noise reduction are given.
-
van Huysen, Tiff L.; Harmon, Mark E.; Perakis, Steven S.; Chen, Hua
2013-01-01
Litter nutrient dynamics contribute significantly to biogeochemical cycling in forest ecosystems. We examined how site environment and initial substrate quality influence decomposition and nitrogen (N) dynamics of multiple litter types. A 2.5-year decomposition study was installed in the Oregon Coast Range and West Cascades using 15N-labeled litter from Acer macrophyllum, Picea sitchensis, and Pseudotsuga menziesii. Mass loss for leaf litter was similar between the two sites, while root and twig litter exhibited greater mass loss in the Coast Range. Mass loss was greatest from leaves and roots, and species differences in mass loss were more prominent in the Coast Range. All litter types and species mineralized N early in the decomposition process; only A. macrophyllum leaves exhibited a net N immobilization phase. There were no site differences with respect to litter N dynamics despite differences in site N availability, and litter N mineralization patterns were species-specific. For multiple litter × species combinations, the difference between gross and net N mineralization was significant, and gross mineralization was 7–20 % greater than net mineralization. The mineralization results suggest that initial litter chemistry may be an important driver of litter N dynamics. Our study demonstrates that greater amounts of N are cycling through these systems than may be quantified by only measuring net mineralization and challenges current leaf-based biogeochemical theory regarding patterns of N immobilization and mineralization.
-
Charging and Transport Dynamics of a Flow-Through Electrode Capacitive Deionization System.
Qu, Yatian; Campbell, Patrick G; Hemmatifar, Ali; Knipe, Jennifer M; Loeb, Colin K; Reidy, John J; Hubert, Mckenzie A; Stadermann, Michael; Santiago, Juan G
2018-01-11
We present a study of the interplay among electric charging rate, capacitance, salt removal, and mass transport in "flow-through electrode" capacitive deionization (CDI) systems. We develop two models describing coupled transport and electro-adsorption/desorption which capture salt removal dynamics. The first model is a simplified, unsteady zero-dimensional volume-averaged model which identifies dimensionless parameters and figures of merits associated with cell performance. The second model is a higher fidelity area-averaged model which captures both spatial and temporal responses of charging. We further conducted an experimental study of these dynamics and considered two salt transport regimes: (1) advection-limited regime and (2) dispersion-limited regime. We use these data to validate models. The study shows that, in the advection-limited regime, differential charge efficiency determines the salt adsorption at the early stage of the deionization process. Subsequently, charging transitions to a quasi-steady state where salt removal rate is proportional to applied current scaled by the inlet flow rate. In the dispersion-dominated regime, differential charge efficiency, cell volume, and diffusion rates govern adsorption dynamics and flow rate has little effect. In both regimes, the interplay among mass transport rate, differential charge efficiency, cell capacitance, and (electric) charging current governs salt removal in flow-through electrode CDI.
-
Mechanism of the free charge carrier generation in the dielectric breakdown
NASA Astrophysics Data System (ADS)
Rahim, N. A. A.; Ranom, R.; Zainuddin, H.
2017-12-01
Many studies have been conducted to investigate the effect of environmental, mechanical and electrical stresses on insulator. However, studies on physical process of discharge phenomenon, leading to the breakdown of the insulator surface are lacking and difficult to comprehend. Therefore, this paper analysed charge carrier generation mechanism that can cause free charge carrier generation, leading toward surface discharge development. Besides, this paper developed a model of surface discharge based on the charge generation mechanism on the outdoor insulator. Nernst’s Planck theory was used in order to model the behaviour of the charge carriers while Poisson’s equation was used to determine the distribution of electric field on insulator surface. In the modelling of surface discharge on the outdoor insulator, electric field dependent molecular ionization was used as the charge generation mechanism. A mathematical model of the surface discharge was solved using method of line technique (MOL). The result from the mathematical model showed that the behaviour of net space charge density was correlated with the electric field distribution.
-
A new battery-charging method suggested by molecular dynamics simulations.
Abou Hamad, Ibrahim; Novotny, M A; Wipf, D O; Rikvold, P A
2010-03-20
Based on large-scale molecular dynamics simulations, we propose a new charging method that should be capable of charging a lithium-ion battery in a fraction of the time needed when using traditional methods. This charging method uses an additional applied oscillatory electric field. Our simulation results show that this charging method offers a great reduction in the average intercalation time for Li(+) ions, which dominates the charging time. The oscillating field not only increases the diffusion rate of Li(+) ions in the electrolyte but, more importantly, also enhances intercalation by lowering the corresponding overall energy barrier.
-
Fujisawa, Tomotsumi; Creelman, Mark; Mathies, Richard A
2012-09-06
Femtosecond stimulated Raman spectroscopy is used to examine the structural dynamics of photoinduced charge transfer within a noncovalent electron acceptor/donor complex of pyromellitic dianhydride (PMDA, electron acceptor) and hexamethylbenzene (HMB, electron donor) in ethylacetate and acetonitrile. The evolution of the vibrational spectrum reveals the ultrafast structural changes that occur during the charge separation (Franck-Condon excited state complex → contact ion pair) and the subsequent charge recombination (contact ion pair → ground state complex). The Franck-Condon excited state is shown to have significant charge-separated character because its vibrational spectrum is similar to that of the ion pair. The charge separation rate (2.5 ps in ethylacetate and ∼0.5 ps in acetonitrile) is comparable to solvation dynamics and is unaffected by the perdeuteration of HMB, supporting the dominant role of solvent rearrangement in charge separation. On the other hand, the charge recombination slows by a factor of ∼1.4 when using perdeuterated HMB, indicating that methyl hydrogen motions of HMB mediate the charge recombination process. Resonance Raman enhancement of the HMB vibrations in the complex reveals that the ring stretches of HMB, and especially the C-CH(3) deformations are the primary acceptor modes promoting charge recombination.
-
Collective Dynamics and Strong Pinning near the Onset of Charge Order in La1.48Nd0.4Sr0.12CuO4
NASA Astrophysics Data System (ADS)
Baity, P. G.; Sasagawa, T.; Popović, Dragana
2018-04-01
The dynamics of charge-ordered states is one of the key issues in underdoped cuprate high-temperature superconductors, but static short-range charge-order (CO) domains have been detected in almost all cuprates. We probe the dynamics across the CO (and structural) transition in La1.48Nd0.4Sr0.12CuO4 by measuring nonequilibrium charge transport, or resistance R as the system responds to a change in temperature and to an applied magnetic field. We find evidence for metastable states, collective behavior, and criticality. The collective dynamics in the critical regime indicates strong pinning by disorder. Surprisingly, nonequilibrium effects, such as avalanches in R , are revealed only when the critical region is approached from the charge-ordered phase. Our results on La1.48Nd0.4Sr0.12CuO4 provide the long-sought evidence for the fluctuating order across the CO transition, and also set important constraints on theories of dynamic stripes.
-
The Charging Events in Contact-Separation Electrification.
Musa, Umar G; Cezan, S Doruk; Baytekin, Bilge; Baytekin, H Tarik
2018-02-06
Contact electrification (CE)-charging of surfaces that are contacted and separated, is a common phenomenon, however it is not completely understood yet. Recent studies using surface imaging techniques and chemical analysis revealed a 'spatial' bipolar distribution of charges at the nano dimension, which made a paradigm shift in the field. However, such analyses can only provide information about the charges that remained on the surface after the separation, providing limited information about the actual course of the CE event. Tapping common polymers and metal surfaces to each other and detecting the electrical potential produced on these surfaces 'in-situ' in individual events of contact and separation, we show that, charges are generated and transferred between the surfaces in both events; the measured potential is bipolar in contact and unipolar in separation. We show, the 'contact-charges' on the surfaces are indeed the net charges that results after the separation process, and a large contribution to tribocharge harvesting comes, in fact, from the electrostatic induction resulting from the generated CE charges. Our results refine the mechanism of CE providing information for rethinking the conventional ranking of materials' charging abilities, charge harvesting, and charge prevention.
-
NASA Astrophysics Data System (ADS)
Zolghadr, Amin Reza; Ghatee, Mohammad Hadi; Moosavi, Fatemeh
2016-08-01
Partial atomic charges using various quantum mechanical calculations for [Cnmim]Cl (n = 1, 4) ionic liquids (ILs) are obtained and used for development of molecular dynamics simulation (MD) force fields. The isolated ion pairs are optimized using HF, B3LYP, and MP2 methods for electronic structure with 6-311++G(d,p) basis set. Partial atomic charges are assigned to the atomic center with CHELPG and NBO methods. The effect of these sets of partial charges on the static and dynamic properties of ILs is evaluated by performing a series of MD simulations and comparing the essential thermodynamic properties with the available experimental data and available molecular dynamics simulation results. In contrast to the general trends reported for ionic liquids with BF4, PF6, and iodide anions (in which restrained electrostatic potential (RESP) charges are preferred), partial charges derived by B3LYP-NBO method are relatively good in prediction of the structural, dynamical, and thermodynamic energetic properties of the chloride based ILs.
-
The Calibration Units of the KM3NeT neutrino telescope
NASA Astrophysics Data System (ADS)
Baret, B.; Keller, P.; Clark, M. Lindsey
2016-04-01
KM3NeT is a network of deep-sea neutrino telescopes to be deployed in the Mediterranean Sea that will perform neutrino astronomy and oscillation studies. It consists of three-dimensional arrays of thousands of optical modules that detect the Cherenkov light induced by charged particles resulting from the interaction of a neutrino with the surrounding medium. The performance of the neutrino telescope relies on the precise timing and positioning calibration of the detector elements. Other environmental conditions which may affect light and sound transmission, such as water temperature and salinity, must also be continuously monitored. This contribution describes the technical design of the first Calibration Unit, to be deployed on the French site as part of KM3NeT Phase 1.
-
Fault Diagnosis System of Wind Turbine Generator Based on Petri Net
NASA Astrophysics Data System (ADS)
Zhang, Han
Petri net is an important tool for discrete event dynamic systems modeling and analysis. And it has great ability to handle concurrent phenomena and non-deterministic phenomena. Currently Petri nets used in wind turbine fault diagnosis have not participated in the actual system. This article will combine the existing fuzzy Petri net algorithms; build wind turbine control system simulation based on Siemens S7-1200 PLC, while making matlab gui interface for migration of the system to different platforms.
-
Low energy excitations and Drude-Smith carrier dynamics in Sm0.5Sr0.5MnO3
NASA Astrophysics Data System (ADS)
Kumar, K. Santhosh; Das, Sarmistha; Prajapati, G. L.; Philip, Sharon S.; Rana, D. S.
2017-05-01
We have performed terahertz time-domain spectroscopic measurements on half-doped charge-ordered manganite Sm0.5Sr0.5MnO3 in the temperature range of 5-300 K to explore the possibilities of the charge density wave (CDW) ground state and understand the low energy charge carrier dynamics. While a resonance absorption peak at 0.275 meV suggests formation of a CDW condensate, the increase in background conductivity due to uncondensed carriers obey the Drude-Smith model of carrier dynamics. This study confirms that CDW is a generic feature of charge-ordered manganites.
-
Dynamical instability of a charged gaseous cylinder
NASA Astrophysics Data System (ADS)
Sharif, M.; Mumtaz, Saadia
2017-10-01
In this paper, we discuss dynamical instability of a charged dissipative cylinder under radial oscillations. For this purpose, we follow the Eulerian and Lagrangian approaches to evaluate linearized perturbed equation of motion. We formulate perturbed pressure in terms of adiabatic index by applying the conservation of baryon numbers. A variational principle is established to determine characteristic frequencies of oscillation which define stability criteria for a gaseous cylinder. We compute the ranges of radii as well as adiabatic index for both charged and uncharged cases in Newtonian and post-Newtonian limits. We conclude that dynamical instability occurs in the presence of charge if the gaseous cylinder contracts to the radius R*.
-
Code of Federal Regulations, 2010 CFR
2010-10-01
... Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) COMMON CARRIER SERVICES (CONTINUED) ACCESS CHARGES... access elements net investment as defined in § 69.2 (z) shall be apportioned among the interexchange category, the billing and collection category and access elements as provided in this subpart. For purposes...
-
Response of GaAs charge storage devices to transient ionizing radiation
NASA Astrophysics Data System (ADS)
Hetherington, D. L.; Klem, J. F.; Hughes, R. C.; Weaver, H. T.
Charge storage devices in which non-equilibrium depletion regions represent stored charge are sensitive to ionizing radiation. This results since the radiation generates electron-hole pairs that neutralize excess ionized dopant charge. Silicon structures, such as dynamic RAM or CCD cells are particularly sensitive to radiation since carrier diffusion lengths in this material are often much longer than the depletion width, allowing collection of significant quantities of charge from quasi-neutral sections of the device. For GaAs the situation is somewhat different in that minority carrier diffusion lengths are shorter than in silicon, and although mobilities are higher, we expect a reduction of radiation sensitivity as suggested by observations of reduced quantum efficiency in GaAs solar cells. Dynamic memory cells in GaAs have potential increased retention times. In this paper, we report the response of a novel GaAs dynamic memory element to transient ionizing radiation. The charge readout technique is nondestructive over a reasonable applied voltage range and is more sensitive to stored charge than a simple capacitor.
-
ERIC Educational Resources Information Center
Sims, Paul A.
2010-01-01
An approach is presented that utilizes a spreadsheet to allow students to explore different means of calculating and visualizing how the charge on peptides and proteins varies as a function of pH. In particular, the concept of isoelectric point is developed to allow students to compare the results of their spreadsheet calculations with those of…
-
Haso, Fadi; Li, Dong; Garai, Somenath; Pigga, Joseph M; Liu, Tianbo
2015-09-14
Two Keplerate-type macroions, [Mo(VI) 72 Fe(III) 30 O252 - (CH3 COO)12 {Mo2 O7 (H2 O)}2 {H2 Mo2 O8 (H2 O)}(H2 O)91 ]⋅ca. 150 H2 O= {Mo72 Fe30 } and [{Na(H2 O)12 }⊂{Mo(VI) 72 Cr(III) 30 O252 (CH3 COO)19 - (H2 O)94 }]⋅ca. 120 H2 O={Mo72 Cr30 }, with identical size and shape but different charge density, can self-assemble into spherical "blackberry"-like structures in aqueous solution by means of electrostatic interactions. These two macroanions can self-recognize each other and self-assemble into two separate types of homogeneous blackberries in their mixed dilute aqueous solution, in which they carry -7 and -5 net charges, respectively. Either adjusting the solution pH or raising temperature is expected to make the self-recognition more difficult, by making the charge densities of the two clusters closer, or by decreasing the activation energy barrier for the blackberry formation, respectively. Amazingly, the self-recognition behavior remains, as confirmed by dynamic and static light scattering, TEM, and energy dispersive spectroscopy techniques. The results prove that the self-recognition behavior of the macroions due to the long-range electrostatic interaction is universal and can be achieved when only minimum differences exist between two types of macroanions. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
-
NASA Astrophysics Data System (ADS)
Iorio, L.
2012-07-01
We put independent model dynamical constraints on the net electric charge Q of some astronomical and astrophysical objects by assuming that their exterior spacetimes are described by the Reissner-Nordström, metric, which induces an additional potential {U_RN ∝ Q^2 r^{-2}}. From the current bounds {Δ dot \\varpi} on any anomalies in the secular perihelion rate {dot \\varpi} of Mercury and the Earth-mercury ranging Δ ρ, we have {|Q_{⊙}| ≲ 1-0.4 × 10^{18} C}. Such constraints are 60-200 times tighter than those recently inferred in literature. For the Earth, the perigee precession of the Moon, determined with the Lunar Laser Ranging technique, and the intersatellite ranging Δ ρ for the GRACE mission yield {|Q_{⊕} | ≲ 5-0.4 × 10^{14} C}. The periastron rate of the double pulsar PSR J0737-3039A/B system allows to infer {|Q_NS | ≲ 5× 10^{19} C}. According to the perinigricon precession of the main sequence S2 star in Sgr A*, the electric charge carried by the compact object hosted in the Galactic Center may be as large as {|Q_{bullet} | ≲ 4× 10^{27} C}. Our results extend to other hypothetical power-law interactions inducing extra-potentials {U_pert = Ψ r^{-2}} as well. It turns out that the terrestrial GRACE mission yields the tightest constraint on the parameter {Ψ}, assumed as a universal constant, amounting to {|Ψ| ≲ 5× 109 {m^4 s^{-2}}}.
-
Population dynamics and the ecological stability of obligate pollination mutualisms
Holland, J. Nathaniel; DeAngelis, Donald L.
2001-01-01
Mutualistic interactions almost always produce both costs and benefits for each of the interacting species. It is the difference between gross benefits and costs that determines the net benefit and the per-capita effect on each of the interacting populations. For example, the net benefit of obligate pollinators, such as yucca and senita moths, to plants is determined by the difference between the number of ovules fertilized from moth pollination and the number of ovules eaten by the pollinator's larvae. It is clear that if pollinator populations are large, then, because many eggs are laid, costs to plants are large, whereas, if pollinator populations are small, gross benefits are low due to lack of pollination. Even though the size and dynamics of the pollinator population are likely to be crucial, their importance has been neglected in the investigation of mechanisms, such as selective fruit abortion, that can limit costs and increase net benefits. Here, we suggest that both the population size and dynamics of pollinators are important in determining the net benefits to plants, and that fruit abortion can significantly affect these. We develop a model of mutualism between populations of plants and their pollinating seed-predators to explore the ecological consequences of fruit abortion on pollinator population dynamics and the net effect on plants. We demonstrate that the benefit to a plant population is unimodal as a function of pollinator abundance, relative to the abundance of flowers. Both selective abortion of fruit with eggs and random abortion of fruit, without reference to whether they have eggs or not, can limit pollinator population size. This can increase the net benefits to the plant population by limiting the number of eggs laid, if the pollination rate remains high. However, fruit abortion can possibly destabilize the pollinator population, with negative consequences for the plant population.
-
Scheidel, Jennifer; Lindauer, Klaus; Ackermann, Jörg; Koch, Ina
2015-12-17
The insulin-dependent activation and recycling of the insulin receptor play an essential role in the regulation of the energy metabolism, leading to a special interest for pharmaceutical applications. Thus, the recycling of the insulin receptor has been intensively investigated, experimentally as well as theoretically. We developed a time-resolved, discrete model to describe stochastic dynamics and study the approximation of non-linear dynamics in the context of timed Petri nets. Additionally, using a graph-theoretical approach, we analyzed the structure of the regulatory system and demonstrated the close interrelation of structural network properties with the kinetic behavior. The transition invariants decomposed the model into overlapping subnetworks of various sizes, which represent basic functional modules. Moreover, we computed the quasi-steady states of these subnetworks and demonstrated that they are fundamental to understand the dynamic behavior of the system. The Petri net approach confirms the experimental results of insulin-stimulated degradation of the insulin receptor, which represents a common feature of insulin-resistant, hyperinsulinaemic states.
-
Effective dynamics of a classical point charge
DOE Office of Scientific and Technical Information (OSTI.GOV)
Polonyi, Janos, E-mail: polonyi@iphc.cnrs.fr
2014-03-15
The effective Lagrangian of a point charge is derived by eliminating the electromagnetic field within the framework of the classical closed time path formalism. The short distance singularity of the electromagnetic field is regulated by an UV cutoff. The Abraham–Lorentz force is recovered and its similarity to quantum anomalies is underlined. The full cutoff-dependent linearized equation of motion is obtained, no runaway trajectories are found but the effective dynamics shows acausality if the cutoff is beyond the classical charge radius. The strength of the radiation reaction force displays a pole in its cutoff-dependence in a manner reminiscent of the Landau-polemore » of perturbative QED. Similarity between the dynamical breakdown of the time reversal invariance and dynamical symmetry breaking is pointed out. -- Highlights: •Extension of the classical action principle for dissipative systems. •New derivation of the Abraham–Lorentz force for a point charge. •Absence of a runaway solution of the Abraham–Lorentz force. •Acausality in classical electrodynamics. •Renormalization of classical electrodynamics of point charges.« less
-
Exploring the early stages of the pH-induced conformational change of influenza hemagglutinin.
Zhou, Yu; Wu, Chao; Zhao, Lifeng; Huang, Niu
2014-10-01
Hemagglutinin (HA) mediates the membrane fusion process of influenza virus through its pH-induced conformational change. However, it remains challenging to study its structure reorganization pathways in atomic details. Here, we first applied continuous constant pH molecular dynamics approach to predict the pK(a) values of titratable residues in H2 subtype HA. The calculated net-charges in HA1 globular heads increase from 0e (pH 7.5) to +14e (pH 4.5), indicating that the charge repulsion drives the detrimerization of HA globular domains. In HA2 stem regions, critical pH sensors, such as Glu103(2), His18(1), and Glu89(1), are identified to facilitate the essential structural reorganizations in the fusing pathways, including fusion peptide release and interhelical loop transition. To probe the contribution of identified pH sensors and unveil the early steps of pH-induced conformational change, we carried out conventional molecular dynamics simulations in explicit water with determined protonation state for each titratable residue in different environmental pH conditions. Particularly, energy barriers involving previously uncharacterized hydrogen bonds and hydrophobic interactions are identified in the fusion peptide release pathway. Nevertheless, comprehensive comparisons across HA family members indicate that different HA subtypes might employ diverse pH sensor groups along with different fusion pathways. Finally, we explored the fusion inhibition mechanism of antibody CR6261 and small molecular inhibitor TBHQ, and discovered a novel druggable pocket in H2 and H5 subtypes. Our results provide the underlying mechanism for the pH-driven conformational changes and also novel insight for anti-flu drug development. © 2014 Wiley Periodicals, Inc.
-
Sub-diffusion and trapped dynamics of neutral and charged probes in DNA-protein coacervates
NASA Astrophysics Data System (ADS)
Arfin, Najmul; Yadav, Avinash Chand; Bohidar, H. B.
2013-11-01
The physical mechanism leading to the formation of large intermolecular DNA-protein complexes has been studied. Our study aims to explain the occurrence of fast coacervation dynamics at the charge neutralization point, followed by the appearance of smaller complexes and slower coacervation dynamics as the complex experiences overcharging. Furthermore, the electrostatic potential and probe mobility was investigated to mimic the transport of DNA / DNA-protein complex in a DNA-protein complex coacervate medium [N. Arfin and H. B. Bohidar, J. Phys. Chem. B 116, 13192 (2012)] by assigning neutral, negative, or positive charge to the probe particle. The mobility of the neutral probe was maximal at low matrix concentrations and showed random walk behavior, while its mobility ceased at the jamming concentration of c = 0.6, showing sub-diffusion and trapped dynamics. The positively charged probe showed sub-diffusive random walk followed by trapped dynamics, while the negatively charged probe showed trapping with occasional hopping dynamics at much lower concentrations. Sub-diffusion of the probe was observed in all cases under consideration, where the electrostatic interaction was used exclusively as the dominant force involved in the dynamics. For neutral and positive probes, the mean square displacement ⟨R2⟩ exhibits a scaling with time as ⟨R2⟩ ˜ tα, distinguishing random walk and trapped dynamics at α = 0.64 ± 0.04 at c = 0.12 and c = 0.6, respectively. In addition, the same scaling factors with the exponent β = 0.64 ± 0.04 can be used to distinguish random walk and trapped dynamics for the neutral and positive probes using the relation between the number of distinct sites visited by the probe, S(t), which follows the scaling, S(t) ˜ tβ/ln (t). Our results established the occurrence of a hierarchy of diffusion dynamics experienced by a probe in a dense medium that is either charged or neutral.
-
47 CFR 54.301 - Local switching support.
Code of Federal Regulations, 2011 CFR
2011-10-01
... Deferred Maintenance and Retirements Included in Account 1438 Deferred Charges Included in Account 1438... 4300); and Deferred Maintenance and Retirements (Included in Account 1438) shall be allocated according... Amortization Included in Accounts 2005, 2680, 2690, 3410 Net Deferred Operating Income Taxes Accounts 4100...
-
NASA Astrophysics Data System (ADS)
Oya, Koudai; Takahashi, Akira
2018-03-01
From theory, we investigate charge localization induced by higher-frequency off-resonance light-pulse excitation in the metallic phase of α -(BEDT-TTF) 2I3 by numerically solving the time-dependent Schrödinger equation in the quarter-filled extended Hubbard model for the material. Around e a A(max )=1 , where e a A(max ) is the maximum amplitude of the dimensionless vector potential of the pump pulse, the charge distribution is significantly changed by photoexcitation, and the light-pulse-induced collective charge oscillations continue after photoexcitation. Furthermore, the charge dynamics depend strongly on the polarization direction of the pump pulse. These results are consistent with experiment. The magnitudes of the effective transfer integrals are reduced by strong photoexcitation, and this precursory phenomenon for dynamical localization is mainly driven by a photoinduced change in the ratio of the effective transfer integrals between the two strongest bonds. For e a A(max )≳2 , the photoinduced transition to the charge-ordered state, which can be regarded as a light-dressed state, occurs because of dynamical localization. Furthermore, the type of photogenerated charge-ordered state can be controlled by choosing e a A(max ) and the polarization direction.
-
Identifying Cost-Effective Dynamic Policies to Control Epidemics
Yaesoubi, Reza; Cohen, Ted
2016-01-01
We describe a mathematical decision model for identifying dynamic health policies for controlling epidemics. These dynamic policies aim to select the best current intervention based on accumulating epidemic data and the availability of resources at each decision point. We propose an algorithm to approximate dynamic policies that optimize the population’s net health benefit, a performance measure which accounts for both health and monetary outcomes. We further illustrate how dynamic policies can be defined and optimized for the control of a novel viral pathogen, where a policy maker must decide (i) when to employ or lift a transmission-reducing intervention (e.g. school closure) and (ii) how to prioritize population members for vaccination when a limited quantity of vaccines first become available. Within the context of this application, we demonstrate that dynamic policies can produce higher net health benefit than more commonly described static policies that specify a pre-determined sequence of interventions to employ throughout epidemics. PMID:27449759
-
NASA Astrophysics Data System (ADS)
Chen, C.-H.; Tan, T. Y.
1995-10-01
Using the theoretically calculated point-defect total-energy values of Baraff and Schlüter in GaAs, an amphoteric-defect model has been proposed by Walukiewicz to explain a large number of experimental results. The suggested amphoteric-defect system consists of two point-defect species capable of transforming into each other: the doubly negatively charged Ga vacancy V {Ga/2-} and the triply positively charged defect complex (ASGa+ V As)3+, with AsGa being the antisite defect of an As atom occupying a Ga site and V As being an As vacancy. When present in sufficiently high concentrations, the amphoteric defect system V {Ga/2-}/(AsGa+ V As)3+ is supposed to be able to pin the GaAs Fermi level at approximately the E v +0.6 eV level position, which requires that the net free energy of the V Ga/(AsGa+ V As) defect system to be minimum at the same Fermi-level position. We have carried out a quantitative study of the net energy of this defect system in accordance with the individual point-defect total-energy results of Baraff and Schlüter, and found that the minimum net defect-system-energy position is located at about the E v +1.2 eV level position instead of the needed E v +0.6 eV position. Therefore, the validity of the amphoteric-defect model is in doubt. We have proposed a simple criterion for determining the Fermi-level pinning position in the deeper part of the GaAs band gap due to two oppositely charged point-defect species, which should be useful in the future.
-
Spatial variation in carrier dynamics along a single CdSSe nanowire
NASA Astrophysics Data System (ADS)
Blake, Jolie C.; Eldridge, Peter S.; Gundlach, Lars
2014-10-01
Ultrafast charge carrier dynamics along individual CdSxSe1-x nanowires has been measured. The use of an improved ultrafast Kerr-gated microscope allows for spatially resolved luminescence measurements along a single nanowire. Amplified spontaneous emission (ASE) was observed at high excitation fluences. Position dependent variations of ultrafast ASE dynamics were observed. SEM and colorimetric measurements showed that the difference in dynamics can be attributed to variations in non-radiative recombination rates along the wire. The dominant Shockley-Read recombination rate can be extracted from ASE dynamics and can be directly related to charge carrier mobility and defect density. Employing ASE as a probe for defect densities provides a new sub-micron spatially resolved, contactless method for measurements of charge carrier mobility.
-
Soil pH on mobility of imazaquin in oxisols with positive balance of charges.
Regitano, Jussara B; da Rocha, Wadson S D; Alleoni, Luís R F
2005-05-18
The influence of soil pH on the leaching potential of the ionizable herbicide imazaquin was assessed on the profile of two highly weathered soils having a net positive charge in the B horizon, in contrast to a soil having a net negative charge in the whole profile, using packed soil column experiments. Imazaquin leached to a large extent and faster at Kd values lower than 1.0 L kg(-1), a much more lenient limit than usually proposed for pesticides in the literature (Kd < 5.0 L kg(-1)). The amount of imazaquin leached increased with soil pH. As the soil pH increased, the percentage of imazaquin in the anionic forms, the negative surface potential of the soils, as well as imazaquin water solubility also increased, thus reducing sorption because of repulsive electrostatic forces (hydrophilic interactions). For all surface samples (0-0.2 m), imazaquin did not leach at soil pH values lower than pKa (3.8) and more than 80% of the applied amount was leached at pH values higher than 5.5. For subsurface samples from the acric soils, imazaquin only began to leach at soil pH values > zero point of salt effects (ZPSE > 5.7). In conclusion, the use of surface K(oc) values to predict the amount of imazaquin leached within soil profiles having a positive balance of charges may greatly overestimate its actual leaching potential.
-
Coupled Solar Wind-Magnetosphere-Ionosphere-Thermosphere System by QFT
NASA Astrophysics Data System (ADS)
Chen, Shao-Guang
I deduce the new gravitational formula from the variance in mass of QFT and GR (H05-0029-08, E15-0039 -08, E14-0032-08, D31-0054-10) in the partial differential: f (QFT) = f (GR) = delta∂ (m v)/delta∂ t = f _{P} + f _{C} , f _{P} = m delta∂ v / delta∂ t = - ( G m M /r (2) ) r / r, f _{C} = v delta∂ m / delta∂ t = - ( G mM / r (2) ) v / c (1), f (QFT) is the quasi-Casimir pressure of net virtual neutrinos nuν _{0} flux (after counteract contrary direction nuν _{0}). f (GR) is equivalent to Einstein’s equation as a new version of GR. GR can be inferred from Eq.(1) thereby from QFT, but QFT cannot be inferred from Eq.(1) or GR. f (QFT) is essential but f (GR) is phenomenological. Eq.(1) is obtained just by to absorb the essence of corpuscule collided gravitation origin ism proposed by Fatio in 1690 and 1920 Majorana’s experiment concept about gravitational shield effect again fuse with QFT. Its core content is that the gravity produced by particles collide cannot linear addition, i.e., Eq.(1) with the adding nonlinearity caused by the variable mass to replace the nonlinearity of Einstein’s equation and the nonlinear gravitation problems can be solved using the classical gradual approximation of alone f _{P} and alone f _{C}. In my paper ‘To cross the great gap between the modern physics and classic physics, China Science &Technology Overview 129 85-91(2011)’ with the measuring value of one-way velocity of light (H05-0020-08) to replace the infinity value of light speed measured by Galileo in 1607, thereby the mass m in NM will become variable m. Or else, the energy of electron in accelerator should not larger than 0.51Mev which conflict with the experimental fact. According to the variable mass and the definition of force we again get Eq.(1) from NM without hypothesis, i.e., NM is generalized in which Galileo coordinates transformation and the action at a distance will be of no effect. Eq.(1) has more reliable experimental base and generalized NM may be applied to the high-speed and the microscopic conditions. Because of the result of a test of GR with use of a hydrogen-maser frequency standard in a spacecraft launched nearly vertically upward to 10000 km (R. F. C. Vessot et.al., Phys. Rev. Lett. 45, 2081 (1980)), the isotropy of one-way velocity of light had been validated at the 1*10 (-10) level (D2.4-0030-12, H0.1-0009-12, H0.2-0008-12). Again from the Lorentz transformation (H01-0006-08) and the uncertainty principle (H05-0036-10) deduced from the metrical results of Doppler effects, SR and QM, thereby QFT and GR, all become the inferential theorems from generalized NM. Eq.(1) is as a bridge to join the modern physics and classical physics. In my paper ‘Basal electric and magnetic fields of celestial bodies come from positive-negative charge separation caused by gravitation of quasi-Casimir pressure in weak interaction’ (D31-0054-10): According to QFT the gravitation is the statistic average pressure collided by net virtual neutrinos nuν _{0} flux, the net nuν _{0} flux can press a part freedom electrons in plasma of ionosphere into the surface of celestial bodies, the static electric force of redundant positive ions prevents electrons further falling and till reach the equilibrium of stable spatial charge distribution, which is just the cause of the geomagnetic field and the geo-electric field. In the solar surface plasma add the negative charge from ionosphere electrons again rotate, thereby come into being the solar basal magnetic field. The solar surface plasma with additional electrons get the dynamic balance between the upwards force of stable positive charge distribution in the solar upside gas and the downwards force of the vacuum net nuν _{0} flux pressure (solar gravity). When the Jupiter enter into the connecting line of Sun and the center of Galaxy, the pressure (solar gravity) observed from earth will weaken because of the Jupiter stop (shield) the most net nuν _{0} flux which shoot to Sun from the center of Galaxy. The dynamic balance of forces on the solar surface plasma at once is broken and the plasma will upwards eject as the solar wind with redundant negative charge, at the same time, the solar surface remain a cavity as a sunspot whorl with the positive electric potential relative to around. The whorl caused by that the reaction of plasma eject front and upwards with the different velocity at different latitude of solar rotation, leads to the cavity around in the downwards and backwards helix movement. The solar rotation more slow, when the cavity is filled by around plasma in the reverse turn direction, the Jupiter at front had been produced a new cavity, so that we had observe the sunspot pair with different whorl directions and different magnetic polarity. Jupiter possess half mass of all planets in solar system, its action to stop net nuν _{0} flux is primary, so that Jupiter’s period of 11.8 sidereal years accord basically with the period of sunspot eruptions. The solar wind is essentially the plasma with additional electrons flux ejected from the solar surface: its additional electrons come from the ionosphere again eject into the ionosphere and leads to the direct connect between the solar wind and the ionosphere; its magnetism from its redundant negative charge and leads to the connect between the solar wind and the magnetosphere; it possess the high temperature of the solar surface and ejecting kinetic energy leads to the thermo-exchange connect between the solar wind and the thermosphere. Through the solar wind ejecting into and cross over the outside atmosphere carry out the electromagnetic, particles material and thermal exchanges, the Coupled Solar Wind-Magnetosphere-Ionosphere-Thermosphere System to be came into being. This conclusion is inferred only by QFT.
-
Dynamics of System of Systems and Applications to Net Zero Energy Facilities
2017-10-05
collections and applied it in a variety of ways to energy - related problems. 1. REPORT DATE (DD-MM-YYYY) 4. TITLE AND SUBTITLE 13. SUPPLEMENTARY...UU UU 05-10-2017 1-Oct-2011 30-Sep-2016 Dynamics of System of Systems and Applications to Net Zero Energy Facilities The views, opinions and/or...Research Triangle Park, NC 27709-2211 Koopman operator analysis, Energy systems REPORT DOCUMENTATION PAGE 11. SPONSOR/MONITOR’S REPORT NUMBER(S) 10
-
Ohm's law in the fast lane: general relatiivistic charge dynamics
NASA Technical Reports Server (NTRS)
Meier, D.
2004-01-01
Fully relativistic and causal equations for the flow of charge in curved spacetime are derived. It is believed that this is the first set of equations to be published that correctly describes the flow of charge, as well as the evolution of the electromagnetic field, in highly dynamical relativistic environments on timescales much shorter than the collapse time (GM/c3).
-
NASA Astrophysics Data System (ADS)
Griffin, Philip; Holt, Adam; Wang, Yangyang; Sokolov, Alexei
2015-03-01
Amphiphilic room temperature ionic liquids (ILs) segregate on the nanoscale, forming intricate networks of charge-rich ionic domains intercalated with charge-poor aliphatic domains. While this structural phenomenon has been well established through x-ray diffraction studies and atomistic MD simulations, the precise effects of nanophase segregation on ion transport and structural dynamics in ILs remains poorly understood. Using a combination of broadband dielectric spectroscopy, light scattering spectroscopy, and rheology, we have characterized the ionic conductivity, structural dynamics, and shear viscosity of a homologous series of quaternary ammonium ionic liquids over a wide temperature range. Upon increasing the length and volume fraction of the alkyl side chains of these quaternary ammonium ILs, ionic conductivity decreases precipitously, although no corresponding slowing of the structural dynamics is observed. Instead, we identify the dynamical signature of supramolecular aggregates. Our results directly demonstrate the role that chemical structure and ionic aggregation plays in determining the charge transport properties of amphiphilic ILs.
-
Merino, P; Große, C; Rosławska, A; Kuhnke, K; Kern, K
2015-09-29
Exciton creation and annihilation by charges are crucial processes for technologies relying on charge-exciton-photon conversion. Improvement of organic light sources or dye-sensitized solar cells requires methods to address exciton dynamics at the molecular scale. Near-field techniques have been instrumental for this purpose; however, characterizing exciton recombination with molecular resolution remained a challenge. Here, we study exciton dynamics by using scanning tunnelling microscopy to inject current with sub-molecular precision and Hanbury Brown-Twiss interferometry to measure photon correlations in the far-field electroluminescence. Controlled injection allows us to generate excitons in solid C60 and let them interact with charges during their lifetime. We demonstrate electrically driven single-photon emission from localized structural defects and determine exciton lifetimes in the picosecond range. Monitoring lifetime shortening and luminescence saturation for increasing carrier injection rates provides access to charge-exciton annihilation dynamics. Our approach introduces a unique way to study single quasi-particle dynamics on the ultimate molecular scale.
-
Ulvatne, H; Haukland, H H; Olsvik, O; Vorland, L H
2001-03-09
Antimicrobial peptides have been extensively studied in order to elucidate their mode of action. Most of these peptides have been shown to exert a bactericidal effect on the cytoplasmic membrane of bacteria. Lactoferricin is an antimicrobial peptide with a net positive charge and an amphipatic structure. In this study we examine the effect of bovine lactoferricin (lactoferricin B; Lfcin B) on bacterial membranes. We show that Lfcin B neither lyses bacteria, nor causes a major leakage from liposomes. Lfcin B depolarizes the membrane of susceptible bacteria, and induces fusion of negatively charged liposomes. Hence, Lfcin B may have additional targets responsible for the antibacterial effect.
-
17 CFR 229.1100 - (Item 1100) General.
Code of Federal Regulations, 2014 CFR
2014-04-01
... aggregate asset pool. (3) Present loss and cumulative loss information, as applicable, regarding charge-offs... assets that have experienced a net loss. (4) Categorize all delinquency and loss information by pool... any other material information regarding delinquencies and losses particular to the pool asset type(s...
-
17 CFR 229.1100 - (Item 1100) General.
Code of Federal Regulations, 2011 CFR
2011-04-01
... aggregate asset pool. (3) Present loss and cumulative loss information, as applicable, regarding charge-offs... assets that have experienced a net loss. (4) Categorize all delinquency and loss information by pool... any other material information regarding delinquencies and losses particular to the pool asset type(s...
-
17 CFR 229.1100 - (Item 1100) General.
Code of Federal Regulations, 2013 CFR
2013-04-01
... aggregate asset pool. (3) Present loss and cumulative loss information, as applicable, regarding charge-offs... assets that have experienced a net loss. (4) Categorize all delinquency and loss information by pool... any other material information regarding delinquencies and losses particular to the pool asset type(s...
-
17 CFR 229.1100 - (Item 1100) General.
Code of Federal Regulations, 2012 CFR
2012-04-01
... aggregate asset pool. (3) Present loss and cumulative loss information, as applicable, regarding charge-offs... assets that have experienced a net loss. (4) Categorize all delinquency and loss information by pool... any other material information regarding delinquencies and losses particular to the pool asset type(s...
-
Characterizing the surface charge of synthetic nanomembranes by the streaming potential method
Datta, Subhra; Conlisk, A. T.; Kanani, Dharmesh M.; Zydney, Andrew L.; Fissell, William H.; Roy, Shuvo
2010-01-01
The inference of the surface charge of polyethylene glycol (PEG)-coated and uncoated silicon membranes with nanoscale pore sizes from streaming potential measurements in the presence of finite electric double layer (EDL) effects is studied theoretically and experimentally. The developed theoretical model for inferring the pore wall surface charge density from streaming potential measurements is applicable to arbitrary pore cross-sectional shapes and accounts for the effect of finite salt concentration on the ionic mobilities and the thickness of the deposited layer of PEG. Theoretical interpretation of the streaming potential data collected from silicon membranes having nanoscale pore sizes, with/without pore wall surface modification with PEG, indicates that finite electric double layer (EDL) effects in the pore-confined electrolyte significantly affect the interpretation of the membrane charge and that surface modification with PEG leads to a reduction in the pore wall surface charge density. The theoretical model is also used to study the relative significance of the following uniquely nanoscale factors affecting the interpretation of streaming potential in moderate to strongly charged pores: altered net charge convection by applied pressure differentials, surface-charge effects on ionic conduction, and electroosmotic convection of charges. PMID:20462592
-
Critical point in the phase diagram of primordial quark-gluon matter from black hole physics
NASA Astrophysics Data System (ADS)
Critelli, Renato; Noronha, Jorge; Noronha-Hostler, Jacquelyn; Portillo, Israel; Ratti, Claudia; Rougemont, Romulo
2017-11-01
Strongly interacting matter undergoes a crossover phase transition at high temperatures T ˜1012 K and zero net-baryon density. A fundamental question in the theory of strong interactions, QCD, is whether a hot and dense system of quarks and gluons displays critical phenomena when doped with more quarks than antiquarks, where net-baryon number fluctuations diverge. Recent lattice QCD work indicates that such a critical point can only occur in the baryon dense regime of the theory, which defies a description from first principles calculations. Here we use the holographic gauge/gravity correspondence to map the fluctuations of baryon charge in the dense quark-gluon liquid onto a numerically tractable gravitational problem involving the charge fluctuations of holographic black holes. This approach quantitatively reproduces ab initio results for the lowest order moments of the baryon fluctuations and makes predictions for the higher-order baryon susceptibilities and also for the location of the critical point, which is found to be within the reach of heavy-ion collision experiments.
-
Direct Effects on the Membrane Potential due to "Pumps" that Transfer No Net Charge
Schwartz, Tobias L.
1971-01-01
The effects of active ionic transport are included in the derivation of a general expression for the zero current membrane potential. It is demonstrated that an active transport system that transfers no net charge (nonrheogenic) may, nevertheless, directly alter the membrane potential. This effect depends upon the exchange of matter within the membrane between the active and passive diffusion regimes. Furthermore, in the presence of such exchange, the transmembrane active fluxes measured by the usual techniques and the local pumped fluxes are not identical. Several common uses of the term “electrogenic pump” are thus shown to be inconsistent with each other. These inconsistencies persist when the derivation is extended to produce a Goldman equation modified to account for active transport; however, that equation is shown to be limited by less narrow constraints on membrane heterogeneity and internal electric field than those previously required. In particular, it is applicable to idealized mosaic membranes limited by these requirements. PMID:5113004
-
General Matrix Inversion for the Calibration of Electric Field Sensor Arrays on Aircraft Platforms
NASA Technical Reports Server (NTRS)
Mach, D. M.; Koshak, W. J.
2006-01-01
We have developed a matrix calibration procedure that uniquely relates the electric fields measured at the aircraft with the external vector electric field and net aircraft charge. Our calibration method is being used with all of our aircraft/electric field sensing combinations and can be generalized to any reasonable combination of electric field measurements and aircraft. We determine a calibration matrix that represents the individual instrument responses to the external electric field. The aircraft geometry and configuration of field mills (FMs) uniquely define the matrix. The matrix can then be inverted to determine the external electric field and net aircraft charge from the FM outputs. A distinct advantage of the method is that if one or more FMs need to be eliminated or de-emphasized (for example, due to a malfunction), it is a simple matter to reinvert the matrix without the malfunctioning FMs. To demonstrate our calibration technique, we present data from several of our aircraft programs (ER-2, DC-8, Altus, Citation).
-
Yin, Liming; Dijkstra, Feike A; Wang, Peng; Zhu, Biao; Cheng, Weixin
2018-05-01
Rhizosphere priming effects (RPEs) play a central role in modifying soil organic matter mineralization. However, effects of tree species and intraspecific competition on RPEs are poorly understood. We investigated RPEs of three tree species (larch, ash and Chinese fir) and the impact of intraspecific competition of these species on the RPE by growing them at two planting densities for 140 d. We determined the RPE on soil organic carbon (C) decomposition, gross and net nitrogen (N) mineralization and net plant N acquisition. Differences in the RPE among species were associated with differences in plant biomass. Gross N mineralization and net plant N acquisition increased, but net N mineralization decreased, as the RPE on soil organic C decomposition increased. Intraspecific competition reduced the RPE on soil organic C decomposition, gross and net N mineralization, and net plant N acquisition, especially for ash and Chinese fir. Microbial N mining may explain the overall positive RPEs across species, whereas intensified plant-microbe competition for N may have reduced the RPE with intraspecific competition. Overall, the species-specific effects of tree species play an important role in modulating the magnitude and mechanisms of RPEs and the intraspecific competition on soil C and N dynamics. © 2018 The Authors. New Phytologist © 2018 New Phytologist Trust.
-
Does the cost of robotic cholecystectomy translate to a financial burden?
Rosemurgy, Alexander; Ryan, Carrie; Klein, Richard; Sukharamwala, Prashant; Wood, Thomas; Ross, Sharona
2015-08-01
Robotic application to cholecystectomy has dramatically increased, though its impact on cost of care and reimbursement has not been elucidated. We undertook this study to evaluate and compare cost of care and reimbursement with robotic versus laparoscopic cholecystectomy. The charges and reimbursement of all robotic and laparoscopic cholecystectomies at one hospital undertaken from June 2012 to June 2013 were determined. Operative duration is defined as time into and time out of the operating room. Data are presented as median data. Comparisons were undertaken using the Mann-Whitney U-test with significance accepted at p ≤ 0.05. Robotic cholecystectomy took longer (47 min longer) and had greater charges ($8,182.57 greater) than laparoscopic cholecystectomy (p < 0.05 for each). However, revenue, earnings before depreciation, interest, and taxes (EBDIT), and Net Income were not impacted by approach. Relative to laparoscopic cholecystectomy, robotic cholecystectomy takes longer and has greater charges. Revenue, EBDIT, and Net Income are similar after either approach; this indicates that costs with either approach are similar. Notably, this is possible because much of hospital-based costs are determined by cost allocation and not cost accounting. Thus, the cost of longer operations and costs inherent to the robotic approach for cholecystectomy do not translate to a perceived financial burden.
-
California's Hospital Fair Pricing Act reduced the prices actually paid by uninsured patients.
Bai, Ge
2015-01-01
California's Hospital Fair Pricing Act, passed in 2006, aims to protect uninsured patients from paying hospital gross charges: the full, undiscounted prices based on each hospital's chargemaster. In this study I examined how the law affects the net price actually paid by uninsured patients--a question critical for evaluating the law's impact. I found that from 2004 to 2012 the net price actually paid by uninsured patients shrank from 6 percent higher than Medicare prices to 68 percent lower than Medicare prices; the adjusted collection ratio, essentially the amount the hospital actually collected for every dollar in gross price charged, for uninsured patients dropped from 32 percent to 11 percent; and although hospitals have been increasingly less able to generate revenues from uninsured patients, they have raised the proportion of services provided to them in relation to total services provided to all patients. The substantial protection provided to uninsured patients by the California Hospital Fair Pricing Act has important implications for federal and state policy makers seeking to achieve a similar goal. States or Congress could legislate criteria determining the eligibility for discounted charges, mandate a lower price ceiling, and regulate for-profit hospitals in regard to uninsured patients. Project HOPE—The People-to-People Health Foundation, Inc.
-
Structural kinematics based damage zone prediction in gradient structures using vibration database
NASA Astrophysics Data System (ADS)
Talha, Mohammad; Ashokkumar, Chimpalthradi R.
2014-05-01
To explore the applications of functionally graded materials (FGMs) in dynamic structures, structural kinematics based health monitoring technique becomes an important problem. Depending upon the displacements in three dimensions, the health of the material to withstand dynamic loads is inferred in this paper, which is based on the net compressive and tensile displacements that each structural degree of freedom takes. These net displacements at each finite element node predicts damage zones of the FGM where the material is likely to fail due to a vibration response which is categorized according to loading condition. The damage zone prediction of a dynamically active FGMs plate have been accomplished using Reddy's higher-order theory. The constituent material properties are assumed to vary in the thickness direction according to the power-law behavior. The proposed C0 finite element model (FEM) is applied to get net tensile and compressive displacement distributions across the structures. A plate made of Aluminum/Ziconia is considered to illustrate the concept of structural kinematics-based health monitoring aspects of FGMs.
-
The Effects of Space-Charge on the Dynamics of the Ion Booster in the Jefferson Lab EIC (JLEIC)
DOE Office of Scientific and Technical Information (OSTI.GOV)
Bogacz, Alex; Nissen, Edward
Optimization of the booster synchrotron design to operate in the extreme space-charge dominated regime is proposed. This study is motivated by the ultra-high luminosity promised by the JLEIC accelerator complex, which poses several beam dynamics and lattice design challenges for its individual components. We examine the effects of space charge on the dynamics of the booster synchrotron for the proposed JLEIC electron ion collider. This booster will inject and accumulate protons and heavy ions at an energy of 280 MeV and then engage in a process of acceleration and electron cooling to bring it to its extraction energy of 8more » GeV. This would then be sent into the ion collider ring part of JLEIC. In order to examine the effects of space charge on the dynamics of this process we use the software SYNERGIA.« less
-
Dynamics of charge clouds ejected from laser-induced warm dense gold nanofilms
Zhou, Jun; Li, Junjie; Correa, Alfredo A.; ...
2014-10-24
We report the first systematic study of the ejected charge dynamics surrounding laser-produced 30-nm warm dense gold films using single-shot femtosecond electron shadow imaging and deflectometry. The results reveal a two-step dynamical process of the ejected electrons under the high pump fluence conditions: an initial emission and accumulation of a large amount of electrons near the pumped surface region followed by the formation of hemispherical clouds of electrons on both sides of the film, which are escaping into the vacuum at a nearly isotropic and constant velocity with an unusually high kinetic energy of more than 300 eV. We alsomore » developed a model of the escaping charge distribution that not only reproduces the main features of the observed charge expansion dynamics but also allows us to extract the number of ejected electrons remaining in the cloud.« less
-
Dynamics of charge clouds ejected from laser-induced warm dense gold nanofilms
DOE Office of Scientific and Technical Information (OSTI.GOV)
Zhou, Jun; Li, Junjie; Correa, Alfredo A.
We report the first systematic study of the ejected charge dynamics surrounding laser-produced 30-nm warm dense gold films using single-shot femtosecond electron shadow imaging and deflectometry. The results reveal a two-step dynamical process of the ejected electrons under the high pump fluence conditions: an initial emission and accumulation of a large amount of electrons near the pumped surface region followed by the formation of hemispherical clouds of electrons on both sides of the film, which are escaping into the vacuum at a nearly isotropic and constant velocity with an unusually high kinetic energy of more than 300 eV. We alsomore » developed a model of the escaping charge distribution that not only reproduces the main features of the observed charge expansion dynamics but also allows us to extract the number of ejected electrons remaining in the cloud.« less
-
Exciton transport, charge extraction, and loss mechanisms in organic photovoltaics
NASA Astrophysics Data System (ADS)
Scully, Shawn Ryan
Organic photovoltaics have attracted significant interest over the last decade due to their promise as clean low-cost alternatives to large-scale electric power generation such as coal-fired power, natural gas, and nuclear power. Many believe power conversion efficiency targets of 10-15% must be reached before commercialization is possible. Consequently, understanding the loss mechanisms which currently limit efficiencies to 4-5% is crucial to identify paths to reach higher efficiencies. In this work, we investigate the dominant loss mechanisms in some of the leading organic photovoltaic architectures. In the first class of architectures, which include planar heterojunctions and bulk heterojunctions with large domains, efficiencies are primarily limited by the distance photogenerated excitations (excitons) can be transported (termed the exciton diffusion length) to a heterojunction where the excitons may dissociate. We will discuss how to properly measure the exciton diffusion length focusing on the effects of optical interference and of energy transfer when using fullerenes as quenching layers and show how this explains the variety of diffusion lengths reported for the same material. After understanding that disorder and defects limit exciton diffusion lengths, we suggest some approaches to overcome this. We then extensively investigate the use of long-range resonant energy transfer to increase exciton harvesting. Using simulations and experiments as support, we discuss how energy transfer can be engineered into architectures to increase the distance excitons can be harvested. In an experimental model system, DOW Red/PTPTB, we will show how the distance excitons are harvested can be increased by almost an order of magnitude up to 27 nm from a heterojunction and give design rules and extensions of this concept for future architectures. After understanding exciton harvesting limitations we will look at other losses that are present in planar heterojunctions. One of the primary losses that puts stringent requirements on the charge carrier mobilities in these cells is the recombination losses due to space charge build up at the heterojunction. Because electrons are confined to the acceptor and holes to the donor, net charge density always exists even when mobilities are matched, in contrast to bulk heterojunctions wherein matched mobilities lead to zero net charge. This net charge creates an electric field which opposes the built-in field and limits the current that can be carried away from this heterojunction. Using simulations we show that for relevant current densities charge carrier mobilities must be higher than 10-4 cm2/V.s to avoid significant losses due to space charge formation. In the last part of this work, we will focus on the second class of architectures in which exciton harvesting is efficient. We will present a systematic analysis of one of the leading polymer:fullerene bulk heterojunction cells to show that losses in this architecture are due to charge recombination. Using optical measurements and simulations, exciton harvesting measurements, and device characteristics we will show that the dominant loss is likely due to field-dependent geminate recombination of the electron and hole pair created immediately following exciton dissociation. No losses in this system are seen due to bimolecular recombination or space charge which provides information on charge-carrier mobility targets necessary for the future design of high efficiency organic photovoltaics.
-
The harmonic impact of electric vehicle battery charging
NASA Astrophysics Data System (ADS)
Staats, Preston Trent
The potential widespread introduction of the electric vehicle (EV) presents both opportunities and challenges to the power systems engineers who will be required to supply power to EV batteries. One of the challenges associated with EV battery charging comes from the potentially high harmonic currents associated with the conversion of ac power system voltages to dc EV battery voltages. Harmonic currents lead to increased losses in distribution circuits and reduced life expectancy of such power distribution components as capacitors and transformers. Harmonic current injections also cause harmonic voltages on power distribution networks. These distorted voltages can affect power system loads and specific standards exist regulating acceptable voltage distortion. This dissertation develops and presents the theory required to evaluate the electric vehicle battery charger as a harmonic distorting load and its possible harmonic impact on various aspects of power distribution systems. The work begins by developing a method for evaluating the net harmonic current injection of a large collection of EV battery chargers which accounts for variation in the start-time and initial battery state-of-charge between individual chargers. Next, this method is analyzed to evaluate the effect of input parameter variation on the net harmonic currents predicted by the model. We then turn to an evaluation of the impact of EV charger harmonic currents on power distribution systems, first evaluating the impact of these currents on a substation transformer and then on power distribution system harmonic voltages. The method presented accounts for the uncertainty in EV harmonic current injections by modeling the start-time and initial battery state-of-charge (SOC) of an individual EV battery charger as random variables. Thus, the net harmonic current, and distribution system harmonic voltages are formulated in a stochastic framework. Results indicate that considering variation in start-time and SOC leads to reduced estimates of harmonic current injection when compared to more traditional methods that do not account for variation. Evaluation of power distribution system harmonic voltages suggests that for any power distribution network there is a definite threshold penetration of EVs, below which the total harmonic distortion of voltage exceeds 5% at an insignificant number of buses. Thus, most existing distribution systems will probably be able to accommodate the early introduction of EV battery charging without widespread harmonic voltage problems.
-
QLog Solar-Cell Mode Photodiode Logarithmic CMOS Pixel Using Charge Compression and Readout †
Ni, Yang
2018-01-01
In this paper, we present a new logarithmic pixel design currently under development at New Imaging Technologies SA (NIT). This new logarithmic pixel design uses charge domain logarithmic signal compression and charge-transfer-based signal readout. This structure gives a linear response in low light conditions and logarithmic response in high light conditions. The charge transfer readout efficiently suppresses the reset (KTC) noise by using true correlated double sampling (CDS) in low light conditions. In high light conditions, thanks to charge domain logarithmic compression, it has been demonstrated that 3000 electrons should be enough to cover a 120 dB dynamic range with a mobile phone camera-like signal-to-noise ratio (SNR) over the whole dynamic range. This low electron count permits the use of ultra-small floating diffusion capacitance (sub-fF) without charge overflow. The resulting large conversion gain permits a single photon detection capability with a wide dynamic range without a complex sensor/system design. A first prototype sensor with 320 × 240 pixels has been implemented to validate this charge domain logarithmic pixel concept and modeling. The first experimental results validate the logarithmic charge compression theory and the low readout noise due to the charge-transfer-based readout. PMID:29443903
-
QLog Solar-Cell Mode Photodiode Logarithmic CMOS Pixel Using Charge Compression and Readout.
Ni, Yang
2018-02-14
In this paper, we present a new logarithmic pixel design currently under development at New Imaging Technologies SA (NIT). This new logarithmic pixel design uses charge domain logarithmic signal compression and charge-transfer-based signal readout. This structure gives a linear response in low light conditions and logarithmic response in high light conditions. The charge transfer readout efficiently suppresses the reset (KTC) noise by using true correlated double sampling (CDS) in low light conditions. In high light conditions, thanks to charge domain logarithmic compression, it has been demonstrated that 3000 electrons should be enough to cover a 120 dB dynamic range with a mobile phone camera-like signal-to-noise ratio (SNR) over the whole dynamic range. This low electron count permits the use of ultra-small floating diffusion capacitance (sub-fF) without charge overflow. The resulting large conversion gain permits a single photon detection capability with a wide dynamic range without a complex sensor/system design. A first prototype sensor with 320 × 240 pixels has been implemented to validate this charge domain logarithmic pixel concept and modeling. The first experimental results validate the logarithmic charge compression theory and the low readout noise due to the charge-transfer-based readout.
-
Knee extensor dynamics in the volleyball approach jump: the influence of patellar tendinopathy.
Sorenson, Shawn C; Arya, Shruti; Souza, Richard B; Pollard, Christine D; Salem, George J; Kulig, Kornelia
2010-09-01
Controlled laboratory study using a cross-sectional design. To evaluate knee joint dynamics in elite volleyball players with and without a history of patellar tendinopathy, focusing on mechanical energy absorption and generation. We hypothesized that tendinopathy would be associated withreduced net joint work and net joint power. Patellar tendinopathy is a common, debilitating injury affecting competitive volleyball players. Thirteen elite male players with and without a history of patellar tendinopathy (mean ± SD age, 27 ± 7 years) performed maximum-effort volleyball approach jumps. Sagittal plane knee joint kinematics, kinetics, and energetics were quantified in the lead limb, using data obtained from a force platform and an 8-camera motion analysis system. Vertical ground reaction forces and pelvis vertical velocity at takeoff were examined. Independent sample t tests were used to evaluate group differences (α = .05). The tendinopathy group, compared to controls, demonstrated significant reductions (approximately 30%) in net joint work and net joint power during the eccentric phase of the jump, with no differences in the concentric phase. Positive to-negative net joint work and net joint power ratios were significantly higher in the tendinopathy group, which had a net joint work ratio of 1.00 (95% CI: 0.77, 1.24) versus 0.76 (95% CI: 0.64, 0.88) for controls, and a net joint power ratio of 1.62 (95% CI: 1.15, 2.10) versus 1.00 (95% CI: 0.80, 1.21) for controls. There were no significant differences in net joint moment, angular velocity, or range of motion. Peak vertical ground reaction forces were lower for the tendinopathy group, while average vertical ground reaction forces and pelvis vertical velocity were similar. Patellar tendinopathy is associated with differences in sagittal plane mechanical energy absorption at the knee during maximum-effort volleyball approach jumps. Net joint work and net joint power may help define underlying mechanisms, adaptive effects, or rehabilitative strategies for individuals with patellar tendinopathy.
-
Novel technique to ensure battery reliability in 42-V PowerNets for new-generation automobiles
NASA Astrophysics Data System (ADS)
Lam, L. T.; Haigh, N. P.; Phyland, C. G.; Huynh, T. D.
The proposed 42-V PowerNet in automobiles requires the battery to provide a large number of shallow discharge-charge cycles at a high rate. High-rate discharge is necessary for engine cranking, while high-rate charge is associated with regenerative braking. The battery will therefore operate at these high rates in a partial-state-of-charge condition — 'HRPSoC duty'. Under simulated HRPSoC duty, it is found that the valve-regulated lead-acid (VRLA) battery fails prematurely due to the progressive accumulation of lead sulfate mainly on the surfaces of the negative plates. This is because the lead sulfate layer cannot be converted efficiently back to sponge lead during charging either from the engine or from the regenerative braking. Eventually, this layer of lead sulfate develops to such extent that the effective surface area of the plate is reduced markedly and the plate can no longer deliver the high-cranking current demanded by the automobile. The objective of this study is to develop and optimize a pulse-generation technique to minimize the development of lead sulfate layers on negative plates of VRLA batteries subjected to HRPSoC duty. The technique involves the application of sets of charging pulses of different frequency. It is found that the cycle-life performance of VRLA batteries is enhanced markedly when d.c. pulses of high frequency are used. For example, battery durability is raised from ˜10 600 cycles (no pulses) to 32 000 cycles with pulses of high frequency. Two key factors contribute to this improvement. The first factor is localization of the charging current on the surfaces of the plates — the higher the frequency, the greater is the amount of current concentrated on the plate surface. This phenomenon is known as the 'skin effect' as only the outer 'skin' of the plate is effectively carrying the current. The second factor is delivery of sufficient charge to the Faradaic resistance of the plate to compensate for the energy loss to inductance and double-layer capacitance effects. The Faradaic resistance represents the electrochemical reaction, i.e., conversion of lead sulfate to lead. The inductance simply results from the connection either between the cables and the terminals of the battery or between the terminals, bus-bars, and the lugs of the plates. The capacitance arises from the double layer which exists at the interface between the plate and the electrolyte solution. These findings have provided a demonstration and a scientific explanation of the benefit of superimposed pulsed current charging in suppressing the sulfation of negative plates in VRLA batteries operated under 42-V PowerNet and hybrid electric vehicle duties. A Novel Pulse™ device has been developed by the CSIRO. This device has the capability to be programmable to suite various applications and can be miniaturized to be encapsulated in the battery cover.
-
NASA Astrophysics Data System (ADS)
Spinlove, K. E.; Vacher, M.; Bearpark, M.; Robb, M. A.; Worth, G. A.
2017-01-01
Recent work, particularly by Cederbaum and co-workers, has identified the phenomenon of charge migration, whereby charge flow occurs over a static molecular framework after the creation of an electronic wavepacket. In a real molecule, this charge migration competes with charge transfer, whereby the nuclear motion also results in the re-distribution of charge. To study this competition, quantum dynamics simulations need to be performed. To break the exponential scaling of standard grid-based algorithms, approximate methods need to be developed that are efficient yet able to follow the coupled electronic-nuclear motion of these systems. Using a simple model Hamiltonian based on the ionisation of the allene molecule, the performance of different methods based on Gaussian Wavepackets is demonstrated.
-
The role of collective motion in the ultrafast charge transfer in van der Waals heterostructures
Wang, Han; Bang, Junhyeok; Sun, Yiyang; ...
2016-05-10
Here, the success of van der Waals (vdW) heterostructures, made of graphene, metal dichalcogenides, and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that vdW heterostructues can exhibit ultra-fast charge transfer despite the weak binding of the heterostructure. Using time-dependent density functional theory molecular dynamics, we identify a strong dynamic coupling between the vdW layers associated with charge transfer. This dynamic coupling results in rapid nonlinear coherentmore » charge oscillations which constitute a purely electronic phenomenon and are shown to be a general feature of vdW heterostructures provided they have a critical minimum dipole coupling. Application to MoS2/WS2 heterostructure yields good agreement with experiment, indicating near complete charge transfer within a timescale of 100 fs.The success of van der Waals heterostructures made of graphene, metal dichalcogenides and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that van der Waals heterostructues can exhibit ultrafast charge transfer despite the weak binding of these heterostructures. Here we find, using time-dependent density functional theory molecular dynamics, that the collective motion of excitons at the interface leads to plasma oscillations associated with optical excitation. By constructing a simple model of the van der Waals heterostructure, we show that there exists an unexpected criticality of the oscillations, yielding rapid charge transfer across the interface. Application to the MoS2/WS2 heterostructure yields good agreement with experiments, indicating near complete charge transfer within a timescale of 100 fs.« less
-
The role of collective motion in the ultrafast charge transfer in van der Waals heterostructures
DOE Office of Scientific and Technical Information (OSTI.GOV)
Wang, Han; Bang, Junhyeok; Sun, Yiyang
Here, the success of van der Waals (vdW) heterostructures, made of graphene, metal dichalcogenides, and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that vdW heterostructues can exhibit ultra-fast charge transfer despite the weak binding of the heterostructure. Using time-dependent density functional theory molecular dynamics, we identify a strong dynamic coupling between the vdW layers associated with charge transfer. This dynamic coupling results in rapid nonlinear coherentmore » charge oscillations which constitute a purely electronic phenomenon and are shown to be a general feature of vdW heterostructures provided they have a critical minimum dipole coupling. Application to MoS2/WS2 heterostructure yields good agreement with experiment, indicating near complete charge transfer within a timescale of 100 fs.The success of van der Waals heterostructures made of graphene, metal dichalcogenides and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that van der Waals heterostructues can exhibit ultrafast charge transfer despite the weak binding of these heterostructures. Here we find, using time-dependent density functional theory molecular dynamics, that the collective motion of excitons at the interface leads to plasma oscillations associated with optical excitation. By constructing a simple model of the van der Waals heterostructure, we show that there exists an unexpected criticality of the oscillations, yielding rapid charge transfer across the interface. Application to the MoS2/WS2 heterostructure yields good agreement with experiments, indicating near complete charge transfer within a timescale of 100 fs.« less
-
SchNet - A deep learning architecture for molecules and materials
NASA Astrophysics Data System (ADS)
Schütt, K. T.; Sauceda, H. E.; Kindermans, P.-J.; Tkatchenko, A.; Müller, K.-R.
2018-06-01
Deep learning has led to a paradigm shift in artificial intelligence, including web, text, and image search, speech recognition, as well as bioinformatics, with growing impact in chemical physics. Machine learning, in general, and deep learning, in particular, are ideally suitable for representing quantum-mechanical interactions, enabling us to model nonlinear potential-energy surfaces or enhancing the exploration of chemical compound space. Here we present the deep learning architecture SchNet that is specifically designed to model atomistic systems by making use of continuous-filter convolutional layers. We demonstrate the capabilities of SchNet by accurately predicting a range of properties across chemical space for molecules and materials, where our model learns chemically plausible embeddings of atom types across the periodic table. Finally, we employ SchNet to predict potential-energy surfaces and energy-conserving force fields for molecular dynamics simulations of small molecules and perform an exemplary study on the quantum-mechanical properties of C20-fullerene that would have been infeasible with regular ab initio molecular dynamics.
-
NASA Astrophysics Data System (ADS)
Li, Fu-Hai; Chiu, Yung-Yueh; Lee, Yen-Hui; Chang, Ru-Wei; Yang, Bo-Jun; Sun, Wein-Town; Lee, Eric; Kuo, Chao-Wei; Shirota, Riichiro
2013-04-01
In this study, we precisely investigate the charge distribution in SiN layer by dynamic programming of channel hot hole induced hot electron injection (CHHIHE) in p-channel silicon-oxide-nitride-oxide-silicon (SONOS) memory device. In the dynamic programming scheme, gate voltage is increased as a staircase with fixed step amplitude, which can prohibits the injection of holes in SiN layer. Three-dimensional device simulation is calibrated and is compared with the measured programming characteristics. It is found, for the first time, that the hot electron injection point quickly traverses from drain to source side synchronizing to the expansion of charged area in SiN layer. As a result, the injected charges quickly spread over on the almost whole channel area uniformly during a short programming period, which will afford large tolerance against lateral trapped charge diffusion by baking.
-
Denaturation of proteins near polar surfaces
NASA Astrophysics Data System (ADS)
Starzyk, Anna; Cieplak, Marek
2011-12-01
All-atom molecular dynamics simulations for proteins placed near a model mica surface indicate existence of two types of evolution. One type leads to the surface-induced unfolding and the other just to a deformation. The two behaviors are characterized by distinct properties of the radius of gyration and of a novel distortion parameter that distinguishes between elongated, globular, and planar shapes. They also differ in the nature of their single site diffusion and two-site distance fluctuations. The four proteins chosen for the studies, the tryptophan cage, protein G, hydrophobin and lyzozyme, are small to allow for a fair determination of the forces generated by the surface as the effects of finite cutoffs in the Coulombic interactions are thus minimized. When the net charge on the surface is set to zero artificially, infliction of deformation is seen to persists but no unfolding takes place. Unfolding may also be prevented by a cluster of disulfide bonds, as we observe in simulations of hydrophobin.
-
Wasserman, Michael R.; Pulk, Arto; Zhou, Zhou; Altman, Roger B.; Zinder, John C.; Green, Keith D.; Garneau-Tsodikova, Sylvie; Doudna Cate, Jamie H.; Blanchard, Scott C.
2015-01-01
Dynamic remodelling of intersubunit bridge B2, a conserved RNA domain of the bacterial ribosome connecting helices 44 (h44) and 69 (H69) of the small and large subunit, respectively, impacts translation by controlling intersubunit rotation. Here we show that aminoglycosides chemically related to neomycin—paromomycin, ribostamycin and neamine—each bind to sites within h44 and H69 to perturb bridge B2 and affect subunit rotation. Neomycin and paromomycin, which only differ by their ring-I 6′-polar group, drive subunit rotation in opposite directions. This suggests that their distinct actions hinge on the 6′-substituent and the drug's net positive charge. By solving the crystal structure of the paromomycin–ribosome complex, we observe specific contacts between the apical tip of H69 and the 6′-hydroxyl on paromomycin from within the drug's canonical h44-binding site. These results indicate that aminoglycoside actions must be framed in the context of bridge B2 and their regulation of subunit rotation. PMID:26224058
-
NASA Astrophysics Data System (ADS)
Lee, Eon S.; Xu, Bin; Zhu, Yifang
2012-12-01
This paper presents measurements of electrical charges on ultrafine particles (UFPs) of different electrical mobility diameters (30, 50, 80, and 100 nm) in on- and near-freeway environments. Using a tandem Differential Mobility Analyzer (DMA) system, we first examined the fraction of UFPs carrying different number of charges on two distinctive freeways: a gasoline-vehicle dominated freeway (I-405) and a heavy-duty diesel truck dominated freeway (I-710). The fractions of UFPs of a given size carrying one or more charges were significantly higher on the freeways than in the background. The background UFPs only carried up to two charges but freeway UFPs could have up to three charges. The total fraction of charged particles was higher on the I-710 than I-405 across the studied electrical mobility diameters. Near the I-405 freeway, we observed a strong decay of charged particles on the downwind side of the freeway. We also found fractional decay of the charged particles was faster than total particle number concentrations, but slower than total ion concentrations downwind from the freeway I-405. Among charged particles, the highest decay rate was observed for particles carrying three charges. Near the I-710 freeway, we found strong net positive charges on nucleation mode particles, suggesting that UFPs were not at steady-state charge equilibrium near freeways.
-
47 CFR 69.304 - Subscriber line cable and wire facilities.
Code of Federal Regulations, 2010 CFR
2010-10-01
... 47 Telecommunication 3 2010-10-01 2010-10-01 false Subscriber line cable and wire facilities. 69.304 Section 69.304 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) COMMON CARRIER SERVICES (CONTINUED) ACCESS CHARGES Apportionment of Net Investment § 69.304 Subscriber line cable and wire...
-
47 CFR 69.305 - Carrier cable and wire facilities (C&WF).
Code of Federal Regulations, 2010 CFR
2010-10-01
... 47 Telecommunication 3 2010-10-01 2010-10-01 false Carrier cable and wire facilities (C&WF). 69.305 Section 69.305 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) COMMON CARRIER SERVICES (CONTINUED) ACCESS CHARGES Apportionment of Net Investment § 69.305 Carrier cable and wire...
-
47 CFR 69.304 - Subscriber line cable and wire facilities.
Code of Federal Regulations, 2011 CFR
2011-10-01
... 47 Telecommunication 3 2011-10-01 2011-10-01 false Subscriber line cable and wire facilities. 69.304 Section 69.304 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) COMMON CARRIER SERVICES (CONTINUED) ACCESS CHARGES Apportionment of Net Investment § 69.304 Subscriber line cable and wire...
-
47 CFR 69.305 - Carrier cable and wire facilities (C&WF).
Code of Federal Regulations, 2011 CFR
2011-10-01
... 47 Telecommunication 3 2011-10-01 2011-10-01 false Carrier cable and wire facilities (C&WF). 69.305 Section 69.305 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) COMMON CARRIER SERVICES (CONTINUED) ACCESS CHARGES Apportionment of Net Investment § 69.305 Carrier cable and wire...
-
Code of Federal Regulations, 2012 CFR
2012-10-01
..., maintenance, and administrative. These charges may be expressed as a percentage of the net pole investment... state court that determines the treatment of accumulated deferred taxes if it is at issue in the... deferred taxes. (x) The rate of return authorized for the utility for intrastate service. With its pleading...
-
Goldschmidt, Y; Gafni, A
1991-01-01
The economic aspect of depreciation and interest on capital are incorporated within a managerial accounting framework by treating both items as imputed charges to be debited to the users of the assets' services. The costs of these services is examined for individual assets that provide either uniform or declining service over the expected life, and for a stock of assets where the character of the individual assets is ignored. By using imputed charges, the hospital's net income is allocated to its sources.
-
Khatib, Tala O.; Stevenson, Heather; Yeaman, Michael R.; Bayer, Arnold S.
2016-01-01
The cytoplasmic membrane of Staphylococcus aureus contains ∼20 mol% of the net cationic lipid lysyl-phosphatidylglycerol (LPG). Elevated fractions of LPG are associated with increased resistance to cationic antibiotics, including the lipopeptide daptomycin (DAP). Although the surface charge of the bacterial cytoplasmic membrane is altered by LPG, surface binding of DAP was found to be only moderately affected in anionic vesicles containing 20 mol% LPG. These results suggest that charge repulsion cannot fully explain LPG-mediated resistance to cationic peptides. PMID:27216066
-
A gel as an array of channels.
Zimm, B H
1996-06-01
We consider the theory of charged point molecules ('probes') being pulled by an electric field through a two-dimensional net of channels that represents a piece of gel. Associated with the position in the net is a free energy of interaction between the probe and the net; this free energy fluctuates randomly with the position of the probe in the net. The free energy is intended to represent weak interactions between the probe and the gel, such as entropy associated with the restriction of the freedom of motion of the probe by the gel, or electrostatic interactions between the probe and charges fixed to the gel. The free energy can be thought of as a surface with the appearance of a rough, hilly landscape spread over the net; the roughness is measured by the standard deviation of the free-energy distribution. Two variations of the model are examined: (1) the net is assumed to have all channels open, or (2) only channels parallel to the electric field are open and all the cross-connecting channels are closed. Model (1) is more realistic but presents a two-dimensional mathematical problem which can only be solved by slow iteration methods, while model (2) is less realistic but presents a one-dimensional problem that can be reduced to simple quadratures and is easy to solve by numerical integration. In both models the mobility of the probe decreases as the roughness parameter is increased, but the effect is larger in the less realistic model (2) if the same free-energy surface is used in both. The mobility in model (2) is reduced both by high points in the rough surface ('bumps') and by low points ('traps'), while in model (1) only the traps are effective, since the probes can flow around the bumps through the cross channels. The mobility in model (2) can be made to agree with model (1) simply by cutting off the bumps of the surface. Thus the simple model (2) can be used in place of the more realistic model (1) that is more difficult to compute.
-
Rai, Ansaar T; Evans, Kim
2015-02-01
Economic viability is important to any hospital striving to be a comprehensive stroke center. An inability to recover cost can strain sustained delivery of advanced stroke care. To carry out a comparative financial analysis of intravenous (IV) recombinant tissue plasminogen activator and endovascular (EV) therapy in treating large vessel strokes from a hospital's perspective. Actual hospital's charges, costs, and payments were analyzed for 265 patients who received treatment for large vessel strokes. The patients were divided into an EV (n=141) and an IV group (n=124). The net gain/loss was calculated as the difference between payments received and the total cost. The charges, costs, and payments were significantly higher for the EV than the IV group (p<0.0001 for all). Medicare A was the main payer. Length of stay was inversely related to net gain/loss (p<0.0001). Favorable outcome was associated with a net gain of $3853 (±$21,155) and poor outcome with a net deficit of $2906 (±$15,088) (p=0.003). The hospital showed a net gain for the EV group versus a net deficit for the IV group in patients who survived the admission (p=0.04), had a favorable outcome (p=0.1), or were discharged to home (p=0.03). There was no difference in the time in hospital based on in-hospital mortality for the EV group but patients who died in the IV group had a significantly shorter length of stay than those who survived (p=0.04). The favorable outcome of 42.3% in the EV group was significantly higher than the 29.4% in the IV group (p=0.03). Endovascular therapy was associated with better outcomes and higher cost-recovery than IV thrombolysis in patients with large vessel strokes. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://group.bmj.com/group/rights-licensing/permissions.
-
Lübken, Manfred; Wichern, Marc; Schlattmann, Markus; Gronauer, Andreas; Horn, Harald
2007-10-01
Knowledge of the net energy production of anaerobic fermenters is important for reliable modelling of the efficiency of anaerobic digestion processes. By using the Anaerobic Digestion Model No. 1 (ADM1) the simulation of biogas production and composition is possible. This paper shows the application and modification of ADM1 to simulate energy production of the digestion of cattle manure and renewable energy crops. The paper additionally presents an energy balance model, which enables the dynamic calculation of the net energy production. The model was applied to a pilot-scale biogas reactor. It was found in a simulation study that a continuous feeding and splitting of the reactor feed into smaller heaps do not generally have a positive effect on the net energy yield. The simulation study showed that the ratio of co-substrate to liquid manure in the inflow determines the net energy production when the inflow load is split into smaller heaps. Mathematical equations are presented to calculate the increase of biogas and methane yield for the digestion of liquid manure and lipids for different feeding intervals. Calculations of different kinds of energy losses for the pilot-scale digester showed high dynamic variations, demonstrating the significance of using a dynamic energy balance model.
-
Coulston, John W; Wear, David N; Vose, James M
2015-01-23
Over the past century forest regrowth in Europe and North America expanded forest carbon (C) sinks and offset C emissions but future C accumulation is uncertain. Policy makers need insights into forest C dynamics as they anticipate emissions futures and goals. We used land use and forest inventory data to estimate how forest C dynamics have changed in the southeastern United States and attribute changes to land use, management, and disturbance causes. From 2007-2012, forests yielded a net sink of C because of net land use change (+6.48 Tg C yr(-1)) and net biomass accumulation (+75.4 Tg C yr(-1)). Forests disturbed by weather, insect/disease, and fire show dampened yet positive forest C changes (+1.56, +1.4, +5.48 Tg C yr(-1), respectively). Forest cutting caused net decreases in C (-76.7 Tg C yr(-1)) but was offset by forest growth (+143.77 Tg C yr(-1)). Forest growth rates depend on age or stage of development and projected C stock changes indicate a gradual slowing of carbon accumulation with anticipated forest aging (a reduction of 9.5% over the next five years). Additionally, small shifts in land use transitions consistent with economic futures resulted in a 40.6% decrease in C accumulation.
-
Application of deconvolution interferometry with both Hi-net and KiK-net data
NASA Astrophysics Data System (ADS)
Nakata, N.
2013-12-01
Application of deconvolution interferometry to wavefields observed by KiK-net, a strong-motion recording network in Japan, is useful for estimating wave velocities and S-wave splitting in the near surface. Using this technique, for example, Nakata and Snieder (2011, 2012) found changed in velocities caused by Tohoku-Oki earthquake in Japan. At the location of the borehole accelerometer of each KiK-net station, a velocity sensor is also installed as a part of a high-sensitivity seismograph network (Hi-net). I present a technique that uses both Hi-net and KiK-net records for computing deconvolution interferometry. The deconvolved waveform obtained from the combination of Hi-net and KiK-net data is similar to the waveform computed from KiK-net data only, which indicates that one can use Hi-net wavefields for deconvolution interferometry. Because Hi-net records have a high signal-to-noise ratio (S/N) and high dynamic resolution, the S/N and the quality of amplitude and phase of deconvolved waveforms can be improved with Hi-net data. These advantages are especially important for short-time moving-window seismic interferometry and deconvolution interferometry using later coda waves.
-
Implementing neural nets with programmable logic
NASA Technical Reports Server (NTRS)
Vidal, Jacques J.
1988-01-01
Networks of Boolean programmable logic modules are presented as one purely digital class of artificial neural nets. The approach contrasts with the continuous analog framework usually suggested. Programmable logic networks are capable of handling many neural-net applications. They avoid some of the limitations of threshold logic networks and present distinct opportunities. The network nodes are called dynamically programmable logic modules. They can be implemented with digitally controlled demultiplexers. Each node performs a Boolean function of its inputs which can be dynamically assigned. The overall network is therefore a combinational circuit and its outputs are Boolean global functions of the network's input variables. The approach offers definite advantages for VLSI implementation, namely, a regular architecture with limited connectivity, simplicity of the control machinery, natural modularity, and the support of a mature technology.
-
NASA Astrophysics Data System (ADS)
Fuchs, Richard; Prestele, Reinhard; Verburg, Peter H.
2018-05-01
The consideration of gross land changes, meaning all area gains and losses within a pixel or administrative unit (e.g. country), plays an essential role in the estimation of total land changes. Gross land changes affect the magnitude of total land changes, which feeds back to the attribution of biogeochemical and biophysical processes related to climate change in Earth system models. Global empirical studies on gross land changes are currently lacking. Whilst the relevance of gross changes for global change has been indicated in the literature, it is not accounted for in future land change scenarios. In this study, we extract gross and net land change dynamics from large-scale and high-resolution (30-100 m) remote sensing products to create a new global gross and net change dataset. Subsequently, we developed an approach to integrate our empirically derived gross and net changes with the results of future simulation models by accounting for the gross and net change addressed by the land use model and the gross and net change that is below the resolution of modelling. Based on our empirical data, we found that gross land change within 0.5° grid cells was substantially larger than net changes in all parts of the world. As 0.5° grid cells are a standard resolution of Earth system models, this leads to an underestimation of the amount of change. This finding contradicts earlier studies, which assumed gross land changes to appear in shifting cultivation areas only. Applied in a future scenario, the consideration of gross land changes led to approximately 50 % more land changes globally compared to a net land change representation. Gross land changes were most important in heterogeneous land systems with multiple land uses (e.g. shifting cultivation, smallholder farming, and agro-forestry systems). Moreover, the importance of gross changes decreased over time due to further polarization and intensification of land use. Our results serve as an empirical database for land change dynamics that can be applied in Earth system models and integrated assessment models.
-
Population dynamics and mutualism: Functional responses of benefits and costs
Holland, J. Nathaniel; DeAngelis, Donald L.; Bronstein, Judith L.
2002-01-01
We develop an approach for studying population dynamics resulting from mutualism by employing functional responses based on density‐dependent benefits and costs. These functional responses express how the population growth rate of a mutualist is modified by the density of its partner. We present several possible dependencies of gross benefits and costs, and hence net effects, to a mutualist as functions of the density of its partner. Net effects to mutualists are likely a monotonically saturating or unimodal function of the density of their partner. We show that fundamental differences in the growth, limitation, and dynamics of a population can occur when net effects to that population change linearly, unimodally, or in a saturating fashion. We use the mutualism between senita cactus and its pollinating seed‐eating moth as an example to show the influence of different benefit and cost functional responses on population dynamics and stability of mutualisms. We investigated two mechanisms that may alter this mutualism's functional responses: distribution of eggs among flowers and fruit abortion. Differences in how benefits and costs vary with density can alter the stability of this mutualism. In particular, fruit abortion may allow for a stable equilibrium where none could otherwise exist.
-
Sänger, Philipp Wilhelm; Freesmeyer, Martin
2016-06-01
Whole-body PET with Ga-DOTA-D-Phe-Tyr-octreotide (Ga-DOTATOC) and contrast-enhanced CT (ceCT) are considered a standard for the staging of neuroendocrine tumors (NETs). This study sought to verify whether early dynamic (ed) Ga-DOTATOC PET/CT can reliably detect liver metastases of NETs (hypervascular, nonhypervascular; positive or negative for somatostatin receptors) and to verify if the receptor positivity has a significant impact on the detection of tumor hypervascularization. Twenty-seven patients with NET were studied by ceCT and standard whole-body PET according to established Ga-DOTATOC protocols. In addition, edPET data were obtained by continuous scanning during the first 300 seconds after bolus injections of the radiotracer. Early dynamic PET required an additional low-dose, native CT image of the liver for the purpose of attenuation correction. Time-activity and time-contrast curves were obtained, the latter being calculated by the difference between tumor and reference regions. Early dynamic PET/CT proved comparable with ceCT in readily identifying hypervascular lesions, irrespective of the receptor status, with activities rising within 16 to 40 seconds. Early dynamic PET/CT also readily identified nonhypervascular, receptor-positive lesions. Positive image contrasts were obtained for hypervascular, receptor-positive lesions, whereas early negative contrasts were obtained for nonhypervascular, receptor-negative lesions. The high image contrast of hypervascular NET metastases in early arterial phases suggests that edPET/CT can become a useful alternative in patients with contraindications to ceCT. The high density of somatostatin receptors did not seem to interfere with the detection of the lesion's hypervascularization.
-
Quantum decision-maker theory and simulation
NASA Astrophysics Data System (ADS)
Zak, Michail; Meyers, Ronald E.; Deacon, Keith S.
2000-07-01
A quantum device simulating the human decision making process is introduced. It consists of quantum recurrent nets generating stochastic processes which represent the motor dynamics, and of classical neural nets describing the evolution of probabilities of these processes which represent the mental dynamics. The autonomy of the decision making process is achieved by a feedback from the mental to motor dynamics which changes the stochastic matrix based upon the probability distribution. This feedback replaces unavailable external information by an internal knowledge- base stored in the mental model in the form of probability distributions. As a result, the coupled motor-mental dynamics is described by a nonlinear version of Markov chains which can decrease entropy without an external source of information. Applications to common sense based decisions as well as to evolutionary games are discussed. An example exhibiting self-organization is computed using quantum computer simulation. Force on force and mutual aircraft engagements using the quantum decision maker dynamics are considered.
-
Latychevskaia, Tatiana; Wicki, Flavio; Longchamp, Jean-Nicolas; Escher, Conrad; Fink, Hans-Werner
2016-09-14
Visualizing individual charges confined to molecules and observing their dynamics with high spatial resolution is a challenge for advancing various fields in science, ranging from mesoscopic physics to electron transfer events in biological molecules. We show here that the high sensitivity of low-energy electrons to local electric fields can be employed to directly visualize individual charged adsorbates and to study their behavior in a quantitative way. This makes electron holography a unique probing tool for directly visualizing charge distributions with a sensitivity of a fraction of an elementary charge. Moreover, spatial resolution in the nanometer range and fast data acquisition inherent to lens-less low-energy electron holography allows for direct visual inspection of charge transfer processes.
-
Josephson junction in the quantum mesoscopic electric circuits with charge discreteness
NASA Astrophysics Data System (ADS)
Pahlavani, H.
2018-04-01
A quantum mesoscopic electrical LC-circuit with charge discreteness including a Josephson junction is considered and a nonlinear Hamiltonian that describing the dynamic of such circuit is introduced. The quantum dynamical behavior (persistent current probability) is studied in the charge and phase regimes by numerical solution approaches. The time evolution of charge and current, number-difference and the bosonic phase and also the energy spectrum of a quantum mesoscopic electric LC-circuit with charge discreteness that coupled with a Josephson junction device are investigated. We show the role of the coupling energy and the electrostatic Coulomb energy of the Josephson junction in description of the quantum behavior and the spectral properties of a quantum mesoscopic electrical LC-circuits with charge discreteness.
-
Quantitative petri net model of gene regulated metabolic networks in the cell.
Chen, Ming; Hofestädt, Ralf
2011-01-01
A method to exploit hybrid Petri nets (HPN) for quantitatively modeling and simulating gene regulated metabolic networks is demonstrated. A global kinetic modeling strategy and Petri net modeling algorithm are applied to perform the bioprocess functioning and model analysis. With the model, the interrelations between pathway analysis and metabolic control mechanism are outlined. Diagrammatical results of the dynamics of metabolites are simulated and observed by implementing a HPN tool, Visual Object Net ++. An explanation of the observed behavior of the urea cycle is proposed to indicate possibilities for metabolic engineering and medical care. Finally, the perspective of Petri nets on modeling and simulation of metabolic networks is discussed.
-
The role of water content in triboelectric charging of wind-blown sand.
Gu, Zhaolin; Wei, Wei; Su, Junwei; Yu, Chuck Wah
2013-01-01
Triboelectric charging is common in desert sandstorms and dust devils on Earth; however, it remains poorly understood. Here we show a charging mechanism of sands with the adsorbed water on micro-porous surface in wind-blown sand based on the fact that water content is universal but usually a minor component in most particle systems. The triboelectric charging could be resulted due to the different mobility of H(+)/OH(-) between the contacting sands with a temperature difference. Computational fluid dynamics (CFD) and discrete element method (DEM) were used to demonstrate the dynamics of the sand charging. The numerically simulated charge-to-mass ratios of sands and electric field strength established in wind tunnel agreed well with the experimental data. The charging mechanism could provide an explanation for the charging process of all identical granular systems with water content, including Martian dust devils, wind-blown snow, even powder electrification in industrial processes.
-
The role of water content in triboelectric charging of wind-blown sand
Gu, Zhaolin; Wei, Wei; Su, Junwei; Yu, Chuck Wah
2013-01-01
Triboelectric charging is common in desert sandstorms and dust devils on Earth; however, it remains poorly understood. Here we show a charging mechanism of sands with the adsorbed water on micro-porous surface in wind-blown sand based on the fact that water content is universal but usually a minor component in most particle systems. The triboelectric charging could be resulted due to the different mobility of H+/OH− between the contacting sands with a temperature difference. Computational fluid dynamics (CFD) and discrete element method (DEM) were used to demonstrate the dynamics of the sand charging. The numerically simulated charge-to-mass ratios of sands and electric field strength established in wind tunnel agreed well with the experimental data. The charging mechanism could provide an explanation for the charging process of all identical granular systems with water content, including Martian dust devils, wind-blown snow, even powder electrification in industrial processes. PMID:23434920
-
Dynamic CDM strategies in an EHR environment.
Bieker, Michael; Bailey, Spencer
2012-02-01
A dynamic charge description master (CDM) integrates information from clinical ancillary systems into the charge-capture process, so an organization can reduce its reliance on the patient accounting system as the sole source of billing information. By leveraging the information from electronic ancillary systems, providers can eliminate the need for paper charge-capture forms and see increased accuracy and efficiency in the maintenance of billing information. Before embarking on a dynamic CDM strategy, organizations should first determine their goals for implementing an EHR system, include revenue cycle leaders on the EHR implementation team, and carefully weigh the pros and cons of CDM design decisions.
-
Guo, Jianchang; Mahurin, Shannon M; Baker, Gary A; Hillesheim, Patrick C; Dai, Sheng; Shaw, Robert W
2014-01-30
In recent years, the effect of molecular charge on the rotational dynamics of probe solutes in room-temperature ionic liquids (RTILs) has been a subject of growing interest. For the purpose of extending our understanding of charged solute behavior within RTILs, we have studied the rotational dynamics of three illustrative xanthene fluorescent probes within a series of N-alkylpyrrolidinium bis(trifluoromethylsulfonyl)imide ([Cnmpyr][Tf2N]) RTILs with different n-alkyl chain lengths (n = 3, 4, 6, 8, or 10) using time-resolved fluorescence anisotropy decay. The rotational dynamics of the neutral probe rhodamine B (RhB) dye lies between the stick and slip boundary conditions due to the influence of specific hydrogen bonding interactions. The rotation of the negatively charged sulforhodamine 640 (SR640) is slower than that of its positively charged counterpart rhodamine 6G (R6G). An analysis based upon Stokes-Einstein-Debye hydrodynamics indicates that SR640 adheres to stick boundary conditions due to specific interactions, whereas the faster rotation of R6G is attributed to weaker electrostatic interactions. No significant dependence of the rotational dynamics on the solvent alkyl chain length was observed for any of the three dyes, suggesting that the specific interactions between dyes and RTILs are relatively independent of this solvent parameter.
-
Thompson, Damien; Lazennec, Christine; Plateau, Pierre; Simonson, Thomas
2008-05-15
Faithful genetic code translation requires that each aminoacyl-tRNA synthetase recognise its cognate amino acid ligand specifically. Aspartyl-tRNA synthetase (AspRS) distinguishes between its negatively-charged Asp substrate and two competitors, neutral Asn and di-negative succinate, using a complex network of electrostatic interactions. Here, we used molecular dynamics simulations and site-directed mutagenesis experiments to probe these interactions further. We attempt to decrease the Asp/Asn binding free energy difference via single, double and triple mutations that reduce the net positive charge in the active site of Escherichia coli AspRS. Earlier, Glutamine 199 was changed to a negatively-charged glutamate, giving a computed reduction in Asp affinity in good agreement with experiment. Here, Lysine 198 was changed to a neutral leucine; then, Lys198 and Gln199 were mutated simultaneously. Both mutants are predicted to have reduced Asp binding and improved Asn binding, but the changes are insufficient to overcome the initial, high specificity of the native enzyme, which retains a preference for Asp. Probing the aminoacyl-adenylation reaction through pyrophosphate exchange experiments, we found no detectable activity for the mutant enzymes, indicating weaker Asp binding and/or poorer transition state stabilization. The simulations show that the mutations' effect is partly offset by proton uptake by a nearby histidine. Therefore, we performed additional simulations where the nearby Histidines 448 and 449 were mutated to neutral or negative residues: (Lys198Leu, His448Gln, His449Gln), and (Lys198Leu, His448Glu, His449Gln). This led to unexpected conformational changes and loss of active site preorganization, suggesting that the AspRS active site has a limited structural tolerance for electrostatic modifications. The data give insights into the complex electrostatic network in the AspRS active site and illustrate the difficulty in engineering charged-to-neutral changes of the preferred ligand. 2007 Wiley-Liss, Inc.
-
Kuwahara, Shota; Hata, Hiroaki; Taya, Soichiro; Maeda, Naotaka; Shen, Qing; Toyoda, Taro; Katayama, Kenji
2013-04-28
The carrier dynamics in dye-sensitized solar cells was investigated by using the transient grating, in addition to the transient absorption method and transient photocurrent method on the order of microseconds to seconds. The signals for the same sample were obtained under a short-circuit condition to compare the carrier dynamics via refractive index change with the transient photocurrent measurement. Optically silent carrier dynamics by transient absorption have been successfully observed via a refractive index change. The corresponding signal components were originated from the charge dynamics at the solid/liquid interface, especially on the liquid side; rearrangement or diffusion motion of charged redox species occurred when the injected electrons were trapped at the TiO2 surface and when the electron-electrolyte recombination occurred at the interface. The assignments were confirmed from the dependence on the viscosity of the solvent and the presence of 4-tert-butyl pyridine. As the viscosity of the solvent increased, the rearrangement and the motion of the charged redox species were delayed. Since the rearrangement dynamics was changed by the presence of 4-tert-butyl pyridine, it affected not only the TiO2 surface but also the redox species close to the interface.
-
The role of plasma/neutral source and loss processes in shaping the giant planet magnetospheres
NASA Astrophysics Data System (ADS)
Delamere, P. A.
2014-12-01
The giant planet magnetospheres are filled with neutral and ionized gases originating from satellites orbiting deep within the magnetosphere. The complex chemical and physical pathways for the flow of mass and energy in this partially ionized plasma environment is critical for understanding magnetospheric dynamics. The flow of mass at Jupiter and Saturn begins, primarily, with neutral gases emanating from Io (~1000 kg/s) and Enceladus (~200 kg/s). In addition to ionization losses, the neutral gases are absorbed by the planet, its rings, or escape at high speeds from the magnetosphere via charge exchange reactions. The net result is a centrifugally confined torus of plasma that is transported radially outward, distorting the magnetic field into a magnetodisc configuration. Ultimately the plasma is lost to the solar wind. A critical parameter for shaping the magnetodisc and determining its dynamics is the radial plasma mass transport rate (~500 kg/s and ~50 kg/s for Jupiter and Saturn respectively). Given the plasma transport rates, several simple properties of the giant magnetodiscs can be estimated including the physical scale of the magnetosphere, the magnetic flux transport, and the magnitude of azimuthal magnetic field bendback. We will discuss transport-related magnetic flux conservation and the mystery of plasma heating—two critical issues for shaping the giant planet magnetospheres.
-
Chihib, N E; Tholozan, J L
1999-06-01
Pectinatus frisingensis is a strictly anaerobic mesophilic bacterium involved in bottled beer spoilage. Cellular volume, adenylate energy charge, intracellular pH and intracellular potassium concentration measurements were performed in late exponential-phase cell suspensions placed in different physiological conditions, to evaluate the capability of this bacterium to maintain cellular homeostasis. The intracellular pH was calculated from the intracellular accumulation of a [carboxyl-14C]benzoic acid. Optimum physiological conditions were the presence of a carbon source and pH of 6.2, hostile conditions were a pH 4.5, absence of a carbon source, and rapid cooling treatment. The cell was able to maintain a higher intracellular pH than the external pH under all conditions. Intracellular volume was lower at pH 4.5 than at pH 6.2. A low net potassium efflux rate was routinely measured in starving cells, while glucose addition promoted immediate net potassium uptake from the medium. Cooling treatment resulted in sudden net potassium efflux from the cell, a decrease of the intracellular pH, and low modifications of the adenylate energy charge in metabolizing-glucose cell suspensions. Thus, cold treatment perturbs the P. frisingensis homeostasis but the bacteria were able to restore their homeostasis in the presence of a carbon source, and under warm conditions.
-
Polarizability effects on the structure and dynamics of ionic liquids
DOE Office of Scientific and Technical Information (OSTI.GOV)
Cavalcante, Ary de Oliveira, E-mail: arycavalcante@ufam.edu.br; Departamento de Química, Universidade Federal do Amazonas, Av. Rodrigo Octávio, 6200, Coroado, Manaus, AM; Ribeiro, Mauro C. C.
2014-04-14
Polarization effects on the structure and dynamics of ionic liquids are investigated using molecular dynamics simulations. Four different ionic liquids were simulated, formed by the anions Cl{sup −} and PF{sub 6}{sup −}, treated as single fixed charge sites, and the 1-n-alkyl-3-methylimidazolium cations (1-ethyl and 1-butyl-), which are polarizable. The partial charge fluctuation of the cations is provided by the electronegativity equalization model (EEM) and a complete parameter set for the cations electronegativity (χ) and hardness (J) is presented. Results obtained from a non-polarizable model for the cations are also reported for comparison. Relative to the fixed charged model, the equilibriummore » structure of the first solvation shell around the imidazolium cations shows that inclusion of EEM polarization forces brings cations closer to each other and that anions are preferentially distributed above and below the plane of the imidazolium ring. The polarizable model yields faster translational and reorientational dynamics than the fixed charges model in the rotational-diffusion regime. In this sense, the polarizable model dynamics is in better agreement with the experimental data.« less
-
Code of Federal Regulations, 2011 CFR
2011-04-01
... apply as appropriate to programs under titles I, II, and III of the Act: Accrued expenditures means charges made to the JTPA program. Expenditures are the sum of actual cash disbursements, the amount of indirect expense incurred, and the net increase (or decrease) in the amounts owed by the recipient for the...
-
Code of Federal Regulations, 2010 CFR
2010-04-01
... apply as appropriate to programs under titles I, II, and III of the Act: Accrued expenditures means charges made to the JTPA program. Expenditures are the sum of actual cash disbursements, the amount of indirect expense incurred, and the net increase (or decrease) in the amounts owed by the recipient for the...
-
Code of Federal Regulations, 2012 CFR
2012-04-01
... apply as appropriate to programs under titles I, II, and III of the Act: Accrued expenditures means charges made to the JTPA program. Expenditures are the sum of actual cash disbursements, the amount of indirect expense incurred, and the net increase (or decrease) in the amounts owed by the recipient for the...
-
17 CFR 31.15 - Reporting to leverage customers.
Code of Federal Regulations, 2010 CFR
2010-04-01
... short leverage contract. (3) The net ledger balance carried in the leverage customer's account as of the... customer; (4) A detailed accounting of all financial charges and credits to the previous ledger balance...-point type: IF YOU BELIEVE YOUR MONTHLY STATEMENT IS INACCURATE YOU SHOULD PROMPTLY CONTACT (name of LTM...
-
The Redox Chemistry of Metallophthalocyanines in Solution
1992-05-19
role if they have donor characteristics. Thus the perchlorate and hexafluorophosphate ions are usually regarded as nondonor species, although this may...Table 2) (and also in the lithium salt, see the following) and is more difficult to reduce because of the net negtive charge [41- --4/9/92 --pcrev
-
26 CFR 1.7702-0 - Table of contents.
Code of Federal Regulations, 2011 CFR
2011-04-01
... accelerated death benefit. (1) In general. (2) Determination of present value of the reduction in death...) For purposes of section 7702(f)(7). (i) Net surrender value. (j) Effective date and special rules. (1... last-to-die basis. (1) In general. (2) Modifications to cash value and future mortality charges upon...
-
26 CFR 1.7702-0 - Table of contents.
Code of Federal Regulations, 2013 CFR
2013-04-01
... accelerated death benefit. (1) In general. (2) Determination of present value of the reduction in death...) For purposes of section 7702(f)(7). (i) Net surrender value. (j) Effective date and special rules. (1... last-to-die basis. (1) In general. (2) Modifications to cash value and future mortality charges upon...
-
26 CFR 1.7702-0 - Table of contents.
Code of Federal Regulations, 2012 CFR
2012-04-01
... accelerated death benefit. (1) In general. (2) Determination of present value of the reduction in death...) For purposes of section 7702(f)(7). (i) Net surrender value. (j) Effective date and special rules. (1... last-to-die basis. (1) In general. (2) Modifications to cash value and future mortality charges upon...
-
26 CFR 1.7702-0 - Table of contents.
Code of Federal Regulations, 2014 CFR
2014-04-01
... accelerated death benefit. (1) In general. (2) Determination of present value of the reduction in death...) For purposes of section 7702(f)(7). (i) Net surrender value. (j) Effective date and special rules. (1... last-to-die basis. (1) In general. (2) Modifications to cash value and future mortality charges upon...
-
17 CFR 1.33 - Monthly and confirmation statements.
Code of Federal Regulations, 2010 CFR
2010-04-01
... customer— (i) The open contracts with prices at which acquired; (ii) The net unrealized profits or losses... transactions received from or disbursed to such customer, premiums charged and received, and realized profits... of the premium, as well as each mark-up thereon, if applicable, and all other commissions, costs...
-
Ishizuka, Ryosuke; Matubayasi, Nobuyuki
2017-11-15
A self-consistent scheme combining the molecular dynamics (MD) simulation and density functional theory (DFT) was recently proposed to incorporate the effects of the charge transfer and polarization of ions into non-poralizable force fields of ionic liquids for improved description of energetics and dynamics. The purpose of the present work is to analyze the detailed setups of the MD/DFT scheme by focusing on how the basis set, exchange-correlation (XC) functional, charge-fitting method or force field for the intramolecular and Lennard-Jones interactions affects the MD/DFT results of 1,3-dimethylimidazolium bis(trifluoromethylsulfonyl) imide ( [C1mim][NTf2]) and 1-ethyl-3-methylimidazolium glycinate ( [C2mim][Gly]). It was found that the double-zeta valence polarized or larger size of basis set is required for the convergence of the effective charge of the ion. The choice of the XC functional was further not influential as far as the generalized gradient approximation is used. The charge-fitting method and force field govern the accuracy of the MD/DFT scheme, on the other hand. We examined the charge-fitting methods of Blöchl, the iterative Hirshfeld (Hirshfeld-I), and REPEAT in combination with Lopes et al.'s force field and general AMBER force field. There is no single combination of charge fitting and force field that provides good agreements with the experiments, while the MD/DFT scheme reduces the effective charges of the ions and leads to better description of energetics and dynamics compared to the original force field with unit charges. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.
-
NASA Astrophysics Data System (ADS)
Mukherjee, A. K.; Kavala, A. K.
2014-04-01
Shallow traps play a significant role in influencing charge dynamics through organic molecular thin films, such as pentacene. Sandwich cells of pentacene capped by gold electrodes are an excellent specimen to study the nature of underlying charge dynamics. In this paper, self-consistent numerical simulation of I-V characteristics is performed at various temperatures. The results have revealed negative value of Poole Frenkel coefficient. The location of trap energy level is found to be located at 0.24 eV above the highest occupied molecular orbit (HOMO) level of pentacene. Other physical parameters related to trap levels, such as density of states due to traps and effective carrier density due to traps, have also been estimated in this study.
-
The norepinephrine transporter and its regulation.
Mandela, Prashant; Ordway, Gregory A
2006-04-01
For many years, the norepinephrine transporter (NET) was considered a 'static' protein that contributed to the termination of the action of norepinephrine in the synapse of noradrenergic neurons. The concept that the NET is dynamically regulated, adjusting noradrenergic transmission by changing its function and/or expression, was considered initially in the mid 1980s. Since that time, a plethora of studies demonstrate that the NET is regulated by several intracellular and extracellular signaling molecules, and that phosphorylation of the NET is a major pathway regulating its cell surface expression and thereby its function. The NET is a target of action of a number of drugs that are used long-term therapeutically or abused chronically. This has driven numerous investigations of how the NET and its function are regulated by long-term exposure to drugs. While repeated exposure to many drugs has been shown to affect NET function and expression, the intracellular mechanisms for these effects remains elusive.
-
Coral reef metabolism and carbon chemistry dynamics of a coral reef flat
NASA Astrophysics Data System (ADS)
Albright, Rebecca; Benthuysen, Jessica; Cantin, Neal; Caldeira, Ken; Anthony, Ken
2015-05-01
Global carbon emissions continue to acidify the oceans, motivating growing concern for the ability of coral reefs to maintain net positive calcification rates. Efforts to develop robust relationships between coral reef calcification and carbonate parameters such as aragonite saturation state (Ωarag) aim to facilitate meaningful predictions of how reef calcification will change in the face of ocean acidification. Here we investigate natural trends in carbonate chemistry of a coral reef flat over diel cycles and relate these trends to benthic carbon fluxes by quantifying net community calcification and net community production. We find that, despite an apparent dependence of calcification on Ωarag seen in a simple pairwise relationship, if the dependence of net calcification on net photosynthesis is accounted for, knowing Ωarag does not add substantial explanatory value. This suggests that, over short time scales, the control of Ωarag on net calcification is weak relative to factors governing net photosynthesis.
-
Modeling of electrochemical flow capacitors using Stokesian dynamics
NASA Astrophysics Data System (ADS)
Karzar Jeddi, Mehdi; Luo, Haoxiang; Cummings, Peter; Hatzell, Kelsey
2017-11-01
Electrochemical flow capacitors (EFCs) are supercapacitors designed to store electrical energy in the form of electrical double layer (EDL) near the surface of porous carbon particles. During its operation, a slurry of activated carbon beads and smaller carbon black particles is pumped between two flat and parallel electrodes. In the charging phase, ions in the electrolyte diffuse to the EDL, and electrical charges percolate through the dynamic network of particles from the flat electrodes; during the discharging phase, the process is reversed with the ions released to the bulk fluid and electrical charges percolating back through the network. In these processes, the relative motion and contact of particle of different sizes affect not only the rheology of the slurry but also charge transfer of the percolation network. In this study, we use Stoekesian dynamics simulation to investigate the role of hydrodynamic interactions of packed carbon particles in the charging/discharging behaviors of EFCs. We derived mobility functions for polydisperse spheres near a no-slip wall. A code is implemented and validated, and a simple charging model has been incorporated to represent charge transfer. Theoretical formulation and results demonstration will be presented in this talk.
-
Charge-Neutral Constant pH Molecular Dynamics Simulations Using a Parsimonious Proton Buffer.
Donnini, Serena; Ullmann, R Thomas; Groenhof, Gerrit; Grubmüller, Helmut
2016-03-08
In constant pH molecular dynamics simulations, the protonation states of titratable sites can respond to changes of the pH and of their electrostatic environment. Consequently, the number of protons bound to the biomolecule, and therefore the overall charge of the system, fluctuates during the simulation. To avoid artifacts associated with a non-neutral simulation system, we introduce an approach to maintain neutrality of the simulation box in constant pH molecular dynamics simulations, while maintaining an accurate description of all protonation fluctuations. Specifically, we introduce a proton buffer that, like a buffer in experiment, can exchange protons with the biomolecule enabling its charge to fluctuate. To keep the total charge of the system constant, the uptake and release of protons by the buffer are coupled to the titration of the biomolecule with a constraint. We find that, because the fluctuation of the total charge (number of protons) of a typical biomolecule is much smaller than the number of titratable sites of the biomolecule, the number of buffer sites required to maintain overall charge neutrality without compromising the charge fluctuations of the biomolecule, is typically much smaller than the number of titratable sites, implying markedly enhanced simulation and sampling efficiency.
-
Andrews, W.H. Jr.
1984-08-01
A capacitance measuring circuit is provided in which an unknown capacitance is measured by comparing the charge stored in the unknown capacitor with that stored in a known capacitance. Equal and opposite voltages are repetitively simultaneously switched onto the capacitors through an electronic switch driven by a pulse generator to charge the capacitors during the ''on'' portion of the cycle. The stored charge is compared by summing discharge currents flowing through matched resistors at the input of a current sensor during the ''off'' portion of the switching cycle. The net current measured is thus proportional to the difference in value of the two capacitances. The circuit is capable of providing much needed accuracy and stability to a great variety of capacitance-based measurement devices at a relatively low cost.
-
Electrostatically driven fog collection using space charge injection
Damak, Maher; Varanasi, Kripa K.
2018-01-01
Fog collection can be a sustainable solution to water scarcity in many regions around the world. Most proposed collectors are meshes that rely on inertial collision for droplet capture and are inherently limited by aerodynamics. We propose a new approach in which we introduce electrical forces that can overcome aerodynamic drag forces. Using an ion emitter, we introduce a space charge into the fog to impart a net charge to the incoming fog droplets and direct them toward a collector using an imposed electric field. We experimentally measure the collection efficiency on single wires, two-wire systems, and meshes and propose a physical model to quantify it. We identify the regimes of optimal collection and provide insights into designing effective fog harvesting systems. PMID:29888324
-
Peters, Baron
2009-12-28
Recent simulations of crystal nucleation from a compressed liquid of oppositely charged colloids show that the natural Brownian dynamics results in nuclei of a charge-disordered FCC (DFCC) solid whereas artificially accelerated dynamics with charge swap moves result in charge-ordered nuclei of a CsCl phase. These results were interpreted as a breakdown of the quasiequilibrium assumption for precritical nuclei. We use structure-specific nucleus size coordinates for the CsCl and DFCC structures and equilibrium based sampling methods to understand the dynamical effects on structure selectivity in this system. Nonequilibrium effects observed in previous simulations emerge from a diffusion tensor that dramatically changes when charge swap moves are used. Without the charge swap moves diffusion is strongly anisotropic with very slow motion along the charge-ordered CsCl axis and faster motion along the DFCC axis. Kramers-Langer-Berezhkovskii-Szabo theory predicts that under the realistic dynamics, the diffusion anisotropy shifts the current toward the DFCC axis. The diffusion tensor also varies with location on the free energy landscape. A numerical calculation of the current field with a diffusion tensor that depends on the location in the free energy landscape exacerbates the extent to which the current is skewed toward DFCC structures. Our analysis confirms that quasiequilibrium theories based on equilibrium properties can explain the nonequilibrium behavior of this system. Our analysis also shows that using a structure-specific nucleus size coordinate for each possible nucleation product can provide mechanistic insight on selectivity and competition between nucleation pathways.
-
NASA Astrophysics Data System (ADS)
Peters, Baron
2009-12-01
Recent simulations of crystal nucleation from a compressed liquid of oppositely charged colloids show that the natural Brownian dynamics results in nuclei of a charge-disordered FCC (DFCC) solid whereas artificially accelerated dynamics with charge swap moves result in charge-ordered nuclei of a CsCl phase. These results were interpreted as a breakdown of the quasiequilibrium assumption for precritical nuclei. We use structure-specific nucleus size coordinates for the CsCl and DFCC structures and equilibrium based sampling methods to understand the dynamical effects on structure selectivity in this system. Nonequilibrium effects observed in previous simulations emerge from a diffusion tensor that dramatically changes when charge swap moves are used. Without the charge swap moves diffusion is strongly anisotropic with very slow motion along the charge-ordered CsCl axis and faster motion along the DFCC axis. Kramers-Langer-Berezhkovskii-Szabo theory predicts that under the realistic dynamics, the diffusion anisotropy shifts the current toward the DFCC axis. The diffusion tensor also varies with location on the free energy landscape. A numerical calculation of the current field with a diffusion tensor that depends on the location in the free energy landscape exacerbates the extent to which the current is skewed toward DFCC structures. Our analysis confirms that quasiequilibrium theories based on equilibrium properties can explain the nonequilibrium behavior of this system. Our analysis also shows that using a structure-specific nucleus size coordinate for each possible nucleation product can provide mechanistic insight on selectivity and competition between nucleation pathways.
-
Adsorption of intrinsically disordered barnacle adhesive proteins on silica surface
NASA Astrophysics Data System (ADS)
Wang, Xiaoqiang; Wang, Chao; Xu, Baomei; Wei, Junting; Xiao, Yang; Huang, Fang
2018-01-01
The adsorption of recombinant barnacle proteins Bacp19k and Mrcp19k on hydrophilic silica surface was characterized by spectroscopic ellipsometry in artificial seawater (pH = 8.2). They are homologous adhesive proteins destined for underwater adhesion but bear opposite net charges in seawater. As assessed with their primary and secondary structures, both proteins are intrinsically disordered and thus distinct from globular proteins that have dominated research in the field. Different from Mrcp19k, higher initial rate and adsorbed amount were obtained via curve fitting for Bacp19k in kinetic studies, due to favorable charge interactions with silica surface. The good fitting with the same dynamic model also indicates the formation of monolayer coverage in both cases. The two adsorption isotherms of Bacp19k and Mrcp19k are different in the initial change and maximum adsorption level, indicating different protein-surface affinities and charge interactions. Each isotherm fits the Langmuir model well, which is commonly used to describe monolayer adsorption, thus consistent with the predication from kinetic fitting. To further examine the effect of electrostatic interaction on the adsorption, the isotherm of the 1:1 mixture of Bacp19k and Mrcp19k was also constructed, which showed a higher correlation fit for Jovanovic than for Langmuir model. The presence of electrostatic attraction between Bacp19k and Mrcp19k deviated from one of the required conditions for Langmuir behavior, which may also result in the highest coadsorption level but slowest initial change among the three isotherms. The surface state of the adhesive proteins and the change with adsorption time were also examined by atomic force microscopy. The results thus obtained are in good agreement with the corresponding ellipsometric measurement.
-
An ionic-chemical-mechanical model for muscle contraction.
Manning, Gerald S
2016-12-01
The dynamic process underlying muscle contraction is the parallel sliding of thin actin filaments along an immobile thick myosin fiber powered by oar-like movements of protruding myosin cross bridges (myosin heads). The free energy for functioning of the myosin nanomotor comes from the hydrolysis of ATP bound to the myosin heads. The unit step of translational movement is based on a mechanical-chemical cycle involving ATP binding to myosin, hydrolysis of the bound ATP with ultimate release of the hydrolysis products, stress-generating conformational changes in the myosin cross bridge, and relief of built-up stress in the myosin power stroke. The cycle is regulated by a transition between weak and strong actin-myosin binding affinities. The dissociation of the weakly bound complex by addition of salt indicates the electrostatic basis for the weak affinity, while structural studies demonstrate that electrostatic interactions among negatively charged amino acid residues of actin and positively charged residues of myosin are involved in the strong binding interface. We therefore conjecture that intermediate states of increasing actin-myosin engagement during the weak-to-strong binding transition also involve electrostatic interactions. Methods of polymer solution physics have shown that the thin actin filament can be regarded in some of its aspects as a net negatively charged polyelectrolyte. Here we employ polyelectrolyte theory to suggest how actin-myosin electrostatic interactions might be of significance in the intermediate stages of binding, ensuring an engaged power stroke of the myosin motor that transmits force to the actin filament, and preventing the motor from getting stuck in a metastable pre-power stroke state. We provide electrostatic force estimates that are in the pN range known to operate in the cycle. © 2016 Wiley Periodicals, Inc.
-
The Transport of Plasma and Magnetic Flux in Giant Planet Magnetospheres
NASA Astrophysics Data System (ADS)
Russell, C. T.
2013-05-01
Both Jupiter and Saturn have moons that add significant quantities of neutrals and/or dust beyond geosynchronous orbit. This material becomes charged and interacts with the planetary plasma that is "orbiting" the planets at near corotational speeds, driven by the planetary ionospheres. Since this speed is greater than the keplerian orbital speed at these distances, the net force on the newly added charged mass is outward. The charged material is held in place by the magnetic field which stretches to the amount needed to balance centripetal and centrifugal forces. The currents involved in this process close in the ionosphere which is an imperfect conductor and the feet of the field lines hence slip poleward and the material near the equator moves outward. This motion allows the magnetosphere to divest itself of the added mass by transferring it to the magnetotail. The magnetotail in turn can rid itself of the newly added mass by the process of reconnection, interior to the region of added mass, freeing an island of magnetized plasma which then moves down the magnetotail no longer connected to the magnetosphere. This maintains a quasi-stationary conservation of mass in the magnetosphere with roughly constant mass and "periodic" disturbances. However, there is one other steady state the magnetosphere needs to maintain. It needs to replace the mass loaded flux tubes with emptied flux tubes. Thus the "emptied" flux tubes in the tail must move inward against the outgoing mass-loaded flux tubes. That they are buoyant is a help in this regard but it appears also to be helpful if the returning flux separates into thin flux tubes, just like air bubbles rising in a container with a leak in the bottom. In this way the magnetospheres of Jupiter and Saturn maintain their dynamic, steady-state convection patterns.
-
Seasonal responses in estuarine metabolism (primary production, respiration, and net metabolism) were examined using two complementary approaches. Total ecosystem metabolism rates were calculated from dissolved oxygen time series using Odum’s open water method. Water column rates...
-
Unland, James J
2005-01-01
As the controversies over 501(c)(3) "charitable" hospitals' pricing, collections, and charity care practices that emerged in the winter and spring of 2003 continue unabated--now involving government officials from city councils and county boards to state attorneys general and Congress as well as numerous class action lawsuits--a hospital valuation expert and risk analyst looks at the fundamental economic and strategic issues, concluding that the risk/return dynamics are out of whack in that hospitals are facing mushrooming, multifaceted troubles over what has been a very low net yield patient population. After interviewing patient account representatives at hospitals and conducting other research, this analyst asks: Should attention have been focused at the national and state hospital association levels in 2003 to take steps to increase the net yield to hospitals from the uninsured population through more equitable pricing and better medical debt repayment terms, steps that might have mitigated these controversies? Many hospitals and hospital associations have been so intent on proving hospitals' legal right to charge "list price" to and sue the uninsured that they have overlooked a simple yet effective business premise that many hospital patient accounts representatives already fully know: Fair pricing and fair payment terms are actually good business. The author asserts that the controversies that emerged in 2003 actually represented a significant opportunity that, with a different approach, would likely have resulted in hospitals being able to collect significantly more money from the uninsured population while, at the same time, lessening or even avoiding the destructive ramifications that have occurred in the form of investigations, legislation, and lawsuits. To realize higher net yields from the uninsured, highly specific leadership steps need to be taken uniquely at national and state "association" levels in order to avoid the negative financial consequences of fragmented actions that can cause individual hospitals to become "magnets" for the uninsured. Steps at the individual hospital level need to be preceded by coordinated leadership at the "association" level if these difficult controversies are to be transformed into an opportunity for more revenue from the uninsured, an opportunity that existed in 2003 and before.
-
NASA Astrophysics Data System (ADS)
Jiang, Xikai; Huang, Jingsong; Zhao, Hui; Sumpter, Bobby G.; Qiao, Rui
2014-07-01
We report detailed simulation results on the formation dynamics of an electrical double layer (EDL) inside an electrochemical cell featuring room-temperature ionic liquids (RTILs) enclosed between two planar electrodes. Under relatively small charging currents, the evolution of cell potential from molecular dynamics (MD) simulations during charging can be suitably predicted by the Landau-Ginzburg-type continuum model proposed recently (Bazant et al 2011 Phys. Rev. Lett. 106 046102). Under very large charging currents, the cell potential from MD simulations shows pronounced oscillation during the initial stage of charging, a feature not captured by the continuum model. Such oscillation originates from the sequential growth of the ionic space charge layers near the electrode surface. This allows the evolution of EDLs in RTILs with time, an atomistic process difficult to visualize experimentally, to be studied by analyzing the cell potential under constant-current charging conditions. While the continuum model cannot predict the potential oscillation under such far-from-equilibrium charging conditions, it can nevertheless qualitatively capture the growth of cell potential during the later stage of charging. Improving the continuum model by introducing frequency-dependent dielectric constant and density-dependent ion diffusion coefficients may help to further extend the applicability of the model. The evolution of ion density profiles is also compared between the MD and the continuum model, showing good agreement.
-
Jiang, Xikai; Huang, Jingsong; Zhao, Hui; Sumpter, Bobby G; Qiao, Rui
2014-07-16
We report detailed simulation results on the formation dynamics of an electrical double layer (EDL) inside an electrochemical cell featuring room-temperature ionic liquids (RTILs) enclosed between two planar electrodes. Under relatively small charging currents, the evolution of cell potential from molecular dynamics (MD) simulations during charging can be suitably predicted by the Landau-Ginzburg-type continuum model proposed recently (Bazant et al 2011 Phys. Rev. Lett. 106 046102). Under very large charging currents, the cell potential from MD simulations shows pronounced oscillation during the initial stage of charging, a feature not captured by the continuum model. Such oscillation originates from the sequential growth of the ionic space charge layers near the electrode surface. This allows the evolution of EDLs in RTILs with time, an atomistic process difficult to visualize experimentally, to be studied by analyzing the cell potential under constant-current charging conditions. While the continuum model cannot predict the potential oscillation under such far-from-equilibrium charging conditions, it can nevertheless qualitatively capture the growth of cell potential during the later stage of charging. Improving the continuum model by introducing frequency-dependent dielectric constant and density-dependent ion diffusion coefficients may help to further extend the applicability of the model. The evolution of ion density profiles is also compared between the MD and the continuum model, showing good agreement.
-
Dynamics of two-dimensional monolayer water confined in hydrophobic and charged environments.
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.
-
Aimanianda, Vishukumar; Nietzsche, Sandor; Thywißen, Andreas; Jeron, Andreas; Latgé, Jean-Paul; Brakhage, Axel A.; Gunzer, Matthias
2010-01-01
Aspergillus fumigatus is the most important airborne fungal pathogen causing life-threatening infections in immunocompromised patients. Macrophages and neutrophils are known to kill conidia, whereas hyphae are killed mainly by neutrophils. Since hyphae are too large to be engulfed, neutrophils possess an array of extracellular killing mechanisms including the formation of neutrophil extracellular traps (NETs) consisting of nuclear DNA decorated with fungicidal proteins. However, until now NET formation in response to A. fumigatus has only been demonstrated in vitro, the importance of neutrophils for their production in vivo is unclear and the molecular mechanisms of the fungus to defend against NET formation are unknown. Here, we show that human neutrophils produce NETs in vitro when encountering A. fumigatus. In time-lapse movies NET production was a highly dynamic process which, however, was only exhibited by a sub-population of cells. NETosis was maximal against hyphae, but reduced against resting and swollen conidia. In a newly developed mouse model we could then demonstrate the existence and measure the kinetics of NET formation in vivo by 2-photon microscopy of Aspergillus-infected lungs. We also observed the enormous dynamics of neutrophils within the lung and their ability to interact with and phagocytose fungal elements in situ. Furthermore, systemic neutrophil depletion in mice almost completely inhibited NET formation in lungs, thus directly linking the immigration of neutrophils with NET formation in vivo. By using fungal mutants and purified proteins we demonstrate that hydrophobin RodA, a surface protein making conidia immunologically inert, led to reduced NET formation of neutrophils encountering Aspergillus fungal elements. NET-dependent killing of Aspergillus-hyphae could be demonstrated at later time-points, but was only moderate. Thus, these data establish that NET formation occurs in vivo during host defence against A. fumigatus, but suggest that it does not play a major role in killing this fungus. Instead, NETs may have a fungistatic effect and may prevent further spreading. PMID:20442864
-
Bruns, Sandra; Kniemeyer, Olaf; Hasenberg, Mike; Aimanianda, Vishukumar; Nietzsche, Sandor; Thywissen, Andreas; Jeron, Andreas; Latgé, Jean-Paul; Brakhage, Axel A; Gunzer, Matthias
2010-04-29
Aspergillus fumigatus is the most important airborne fungal pathogen causing life-threatening infections in immunocompromised patients. Macrophages and neutrophils are known to kill conidia, whereas hyphae are killed mainly by neutrophils. Since hyphae are too large to be engulfed, neutrophils possess an array of extracellular killing mechanisms including the formation of neutrophil extracellular traps (NETs) consisting of nuclear DNA decorated with fungicidal proteins. However, until now NET formation in response to A. fumigatus has only been demonstrated in vitro, the importance of neutrophils for their production in vivo is unclear and the molecular mechanisms of the fungus to defend against NET formation are unknown. Here, we show that human neutrophils produce NETs in vitro when encountering A. fumigatus. In time-lapse movies NET production was a highly dynamic process which, however, was only exhibited by a sub-population of cells. NETosis was maximal against hyphae, but reduced against resting and swollen conidia. In a newly developed mouse model we could then demonstrate the existence and measure the kinetics of NET formation in vivo by 2-photon microscopy of Aspergillus-infected lungs. We also observed the enormous dynamics of neutrophils within the lung and their ability to interact with and phagocytose fungal elements in situ. Furthermore, systemic neutrophil depletion in mice almost completely inhibited NET formation in lungs, thus directly linking the immigration of neutrophils with NET formation in vivo. By using fungal mutants and purified proteins we demonstrate that hydrophobin RodA, a surface protein making conidia immunologically inert, led to reduced NET formation of neutrophils encountering Aspergillus fungal elements. NET-dependent killing of Aspergillus-hyphae could be demonstrated at later time-points, but was only moderate. Thus, these data establish that NET formation occurs in vivo during host defence against A. fumigatus, but suggest that it does not play a major role in killing this fungus. Instead, NETs may have a fungistatic effect and may prevent further spreading.
-
Wiegand, Timothy J; Crane, Peter W; Kamali, Michael; Reif, Marilynn; Wratni, Rose; Montante, Ronald; Loveland, Tracey
2015-03-01
A bedside toxicology consult service may improve clinical care, facilitate patient clearance and disposition, and result in potential cost savings for poisoning exposures. Despite this, there is scant data regarding economic feasibility for such a service. Previously published information suggests low hourly reimbursement at approximately $26.00/h at the bedside for toxicology consultations. A bedside toxicology consultant service was initiated in 2011. Coverage was available 24 h a day for 50 out of 52 weeks. Bedside rounding on toxicology consult patients was available 6/7 days per week. The practice is associated with >800 bed teaching institution in a large upstate NY region with elements of urban and suburban practice. Demographic and billing data was collected for all patients consulted upon from July 1, 2011 to June 31, 2012. In charges of $514,941 were generated during the period of data collection. Monthly average was $42,912. Net reimbursement of charges was 29 % of overall charges at $147,792. In terms of total encounters, net collection rate in which something was reimbursed or "paid" against charges for that encounter was 82.6 % of all encounters at 999/1,210. Average encounter time for inpatients, including critical care, was 1.05 h, and the average time spent for outpatients was 1.18 h. Reimbursement rates appear higher than previously reported. Revenue generated from reimbursement from toxicology consultation can result in recouping a substantial portion of a toxicologist's salary or potentially fund fellowship positions and salaries or toxicology division infrastructure.
-
Cu nuclear magnetic resonance study of charge and spin stripe order in La 1.875 Ba 0.125 CuO 4
DOE Office of Scientific and Technical Information (OSTI.GOV)
Pelc, D.; Grafe, H. -J.; Gu, G. D.
In this paper, we present a Cu nuclear magnetic/quadrupole resonance study of the charge stripe ordered phase of LBCO, with detection of previously unobserved (“wiped-out”) signal. We show that spin-spin and spin-lattice relaxation rates are strongly enhanced in the charge ordered phase, explaining the apparent signal decrease in earlier investigations. The enhancement is caused by magnetic, rather than charge fluctuations, conclusively confirming the long-suspected assumption that spin fluctuations are responsible for the wipeout effect. Observation of the full Cu signal enables insight into the spin and charge dynamics of the stripe-ordered phase, and measurements in external magnetic fields provide informationmore » on the nature and suppression of spin fluctuations associated with charge order. Lastly, we find glassy spin dynamics, in agreement with previous work, and incommensurate static charge order with charge modulation amplitude similar to other cuprate compounds, suggesting that the amplitude of charge stripes is universal in the cuprates.« less
-
Cu nuclear magnetic resonance study of charge and spin stripe order in La 1.875 Ba 0.125 CuO 4
Pelc, D.; Grafe, H. -J.; Gu, G. D.; ...
2017-02-15
In this paper, we present a Cu nuclear magnetic/quadrupole resonance study of the charge stripe ordered phase of LBCO, with detection of previously unobserved (“wiped-out”) signal. We show that spin-spin and spin-lattice relaxation rates are strongly enhanced in the charge ordered phase, explaining the apparent signal decrease in earlier investigations. The enhancement is caused by magnetic, rather than charge fluctuations, conclusively confirming the long-suspected assumption that spin fluctuations are responsible for the wipeout effect. Observation of the full Cu signal enables insight into the spin and charge dynamics of the stripe-ordered phase, and measurements in external magnetic fields provide informationmore » on the nature and suppression of spin fluctuations associated with charge order. Lastly, we find glassy spin dynamics, in agreement with previous work, and incommensurate static charge order with charge modulation amplitude similar to other cuprate compounds, suggesting that the amplitude of charge stripes is universal in the cuprates.« less
-
Freeze-out conditions in heavy ion collisions from QCD thermodynamics.
Bazavov, A; Ding, H-T; Hegde, P; Kaczmarek, O; Karsch, F; Laermann, E; Mukherjee, Swagato; Petreczky, P; Schmidt, C; Smith, D; Soeldner, W; Wagner, M
2012-11-09
We present a determination of freeze-out conditions in heavy ion collisions based on ratios of cumulants of net electric charge fluctuations. These ratios can reliably be calculated in lattice QCD for a wide range of chemical potential values by using a next-to-leading order Taylor series expansion around the limit of vanishing baryon, electric charge and strangeness chemical potentials. From a computation of up to fourth order cumulants and charge correlations we first determine the strangeness and electric charge chemical potentials that characterize freeze-out conditions in a heavy ion collision and confirm that in the temperature range 150 MeV ≤ T ≤ 170 MeV the hadron resonance gas model provides good approximations for these parameters that agree with QCD calculations on the 5%-15% level. We then show that a comparison of lattice QCD results for ratios of up to third order cumulants of electric charge fluctuations with experimental results allows us to extract the freeze-out baryon chemical potential and the freeze-out temperature.