The Electrostatic Environments of Mars: Atmospheric Discharges

NASA Technical Reports Server (NTRS)

Calle, Carlos I.; Mackey, Paul J.; Johansen, Michael R.; Hogue, Michael D.; Phillips, James, III; Cox, Rachel E.

2016-01-01

The electrostatic environment on Mars is controlled by its ever present atmospheric dust. Dust devils and dust storms tribocharge this dust. Theoretical studies predict that lightning and/or glow discharges should be present on Mars, but none have been directly observed. Experiments are planned to shed light on this issue.

Nonplanar electrostatic shock waves in dense plasmas

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

Masood, W.; Rizvi, H.

2010-02-15

Two-dimensional quantum ion acoustic shock waves (QIASWs) are studied in an unmagnetized plasma consisting of electrons and ions. In this regard, a nonplanar quantum Kadomtsev-Petviashvili-Burgers (QKPB) equation is derived using the small amplitude perturbation expansion method. Using the tangent hyperbolic method, an analytical solution of the planar QKPB equation is obtained and subsequently used as the initial profile to numerically solve the nonplanar QKPB equation. It is observed that the increasing number density (and correspondingly the quantum Bohm potential) and kinematic viscosity affect the propagation characteristics of the QIASW. The temporal evolution of the nonplanar QIASW is investigated both inmore » Cartesian and polar planes and the results are discussed from the numerical stand point. The results of the present study may be applicable in the study of propagation of small amplitude localized electrostatic shock structures in dense astrophysical environments.« less

Graphene quantum blisters: A tunable system to confine charge carriers

NASA Astrophysics Data System (ADS)

Abdullah, H. M.; Van der Donck, M.; Bahlouli, H.; Peeters, F. M.; Van Duppen, B.

2018-05-01

Due to Klein tunneling, electrostatic confinement of electrons in graphene is not possible. This hinders the use of graphene for quantum dot applications. Only through quasi-bound states with finite lifetime has one achieved to confine charge carriers. Here, we propose that bilayer graphene with a local region of decoupled graphene layers is able to generate bound states under the application of an electrostatic gate. The discrete energy levels in such a quantum blister correspond to localized electron and hole states in the top and bottom layers. We find that this layer localization and the energy spectrum itself are tunable by a global electrostatic gate and that the latter also coincides with the electronic modes in a graphene disk. Curiously, states with energy close to the continuum exist primarily in the classically forbidden region outside the domain defining the blister. The results are robust against variations in size and shape of the blister which shows that it is a versatile system to achieve tunable electrostatic confinement in graphene.

Polarization Coupling in Ferroelectric Multilayers as a Function of Interface Charge Concentration

NASA Astrophysics Data System (ADS)

Okatan, Mahmut; Mantese, Joseph; Alpay, Pamir

2009-03-01

Intriguing properties of multilayered and graded ferroelectrics follow from the electrostatic and electromechanical interactions. The strength of the interlayer coupling depends on the concentration of interfacial defects with short-range local electrostatic fields. Defects may locally relax polarization differences and thus reduce the commensurate bound charge concentration at the interlayer interfaces. In this talk, we develop a theoretical analysis based on non-linear thermodynamics coupled with basic electrostatic relations to understand the role of charge compensation at the interlayer interfaces. The results show multilayered ferroelectrics with systematic variations in the composition may display a colossal dielectric response depending upon the interlayer electrostatic interactions. It is expected that other properties such as the pyroelectric and piezoelectric response will yield concomitant increases through the dielectric permittivity.

Towards predictive molecular dynamics simulations of DNA: electrostatics and solution/crystal environments

NASA Astrophysics Data System (ADS)

Babin, Volodymr; Baucom, Jason; Darden, Thomas; Sagui, Celeste

2006-03-01

We have investigated to what extend molecular dynamics (MD) simulatons can reproduce DNA sequence-specific features, given different electrostatic descriptions and different cell environments. For this purpose, we have carried out multiple unrestrained MD simulations of the duplex d(CCAACGTTGG)2. With respect to the electrostatic descriptions, two different force fields were studied: a traditional description based on atomic point charges and a polarizable force field. With respect to the cell environment, the difference between crystal and solution environments is emphasized, as well as the structural importance of divalent ions. By imposing the correct experimental unit cell environment, an initial configuration with two ideal B-DNA duplexes in the unit cell is shown to converge to the crystallographic structure. To the best of our knowledge, this provides the first example of a multiple nanosecond MD trajectory that shows and ideal structure converging to an experimental one, with a significant decay of the RMSD.

Dynamics of Quasi-Electrostatic Whistler waves in Earth's Radiation belts

NASA Astrophysics Data System (ADS)

Goyal, R.; Sharma, R. P.; Gupta, D. N.

2017-12-01

A numerical model is proposed to study the dynamics of high amplitude quasi-electrostatic whistler waves propagating near resonance cone angle and their interaction with finite frequency kinetic Alfvén waves (KAWs) in Earth's radiation belts. The quasi-electrostatic character of whistlers is narrated by dynamics of wave propagating near resonance cone. A high amplitude whistler wave packet is obtained using the present analysis which has also been observed by S/WAVES instrument onboard STEREO. The numerical simulation technique employed to study the dynamics, leads to localization (channelling) of waves as well as turbulent spectrum suggesting the transfer of wave energy over a range of frequencies. The turbulent spectrum also indicates the presence of quasi-electrostatic whistlers and density fluctuations associated with KAW in radiation belts plasma. The ponderomotive force of pump quasi-electrostatic whistlers (high frequency) is used to excite relatively much lower frequency waves (KAWs). The wave localization and steeper spectra could be responsible for particle energization or heating in radiation belts.

Spacecraft charging and ion wake formation in the near-Sun environment

NASA Astrophysics Data System (ADS)

Ergun, R. E.; Malaspina, D. M.; Bale, S. D.; McFadden, J. P.; Larson, D. E.; Mozer, F. S.; Meyer-Vernet, N.; Maksimovic, M.; Kellogg, P. J.; Wygant, J. R.

2010-07-01

A three-dimensional, self-consistent code is employed to solve for the static potential structure surrounding a spacecraft in a high photoelectron environment. The numerical solutions show that, under certain conditions, a spacecraft can take on a negative potential in spite of strong photoelectron currents. The negative potential is due to an electrostatic barrier near the surface of the spacecraft that can reflect a large fraction of the photoelectron flux back to the spacecraft. This electrostatic barrier forms if (1) the photoelectron density at the surface of the spacecraft greatly exceeds the ambient plasma density, (2) the spacecraft size is significantly larger than local Debye length of the photoelectrons, and (3) the thermal electron energy is much larger than the characteristic energy of the escaping photoelectrons. All of these conditions are present near the Sun. The numerical solutions also show that the spacecraft's negative potential can be amplified by an ion wake. The negative potential of the ion wake prevents secondary electrons from escaping the part of spacecraft in contact with the wake. These findings may be important for future spacecraft missions that go nearer to the Sun, such as Solar Orbiter and Solar Probe Plus.

Development of an Electrostatically Clean Solar Array Panel

NASA Technical Reports Server (NTRS)

Stern, Theodore G.; Krumweide, Duane; Gaddy, Edward; Katz, Ira

2000-01-01

The results of design, analysis, and qualification of an Electrostatically Clean Solar Array (ECSA) panel are described. The objective of the ECSA design is to provide an electrostatic environment that does not interfere with sensitive instruments on scientific spacecraft. The ECSA design uses large, ITO-coated coverglasses that cover multiple solar cells, an aperture grid that covers the intercell areas, stress-relieved interconnects for connecting the aperture grid to the coverglasses, and edge clips to provides an electromagnetically shielded enclosure for the solar array active circuitry. Qualification coupons were fabricated and tested for photovoltaic response, conductivity, and survivability to launch acoustic and thermal cycling environments simulating LEO and GEO missions. The benefits of reducing solar panel interaction with the space environment are also discussed.

Measurement System of Surface Electrostatic Potential on Insulation Board in Vacuum and its Application

NASA Astrophysics Data System (ADS)

Morita, Hiroshi; Hatanaka, Ayumu; Yokosuka, Toshiyuki; Seki, Yoshitaka; Tsumuraya, Yoshiaki; Doi, Motomichi

The measurement system of the surface electrostatic potential on a solid insulation board in vacuum has been developed. We used this system to measure the electrostatic potential distribution of the surface of a borosilicate glass plate applied a high voltage. A local increase in the electric field was observed. It is considered that this phenomenon is caused by a positive electrostatic charge generated by a secondary emission of field emission electrons from an electrode. On the other hand, a local increase in the electric field was not observed on a glass plate coated with silica particles and a glass plate roughened by sandblast. We reasoned that this could be because the electrons were trapped by the roughness of the surface. It is considered that these phenomena make many types of equipment using the vacuum insulation more reliable.

Radio Emissions from Electrical Activity in Martian Dust Storms

NASA Astrophysics Data System (ADS)

Majid, W.; Arabshahi, S.; Kocz, J.; Schulter, T.; White, L.

2017-12-01

Dust storms on Mars are predicted to be capable of producing electrostatic fields and discharges, even larger than those in dust storms on Earth. There are three key elements in the characterization of Martian electrostatic discharges: dependence on Martian environmental conditions, event rate, and the strength of the generated electric fields. The detection and characterization of electric activity in Martian dust storms has important implications for habitability, and preparations for human exploration of the red planet. Furthermore, electrostatic discharges may be linked to local chemistry and plays an important role in the predicted global electrical circuit. Because of the continuous Mars telecommunication needs of NASA's Mars-based assets, the Deep Space Network (DSN) is the only facility in the world that combines long term, high cadence, observing opportunities with large sensitive telescopes, making it a unique asset worldwide in searching for and characterizing electrostatic activity from large scale convective dust storms at Mars. We will describe a newly inaugurated program at NASA's Madrid Deep Space Communication Complex to carry out a long-term monitoring campaign to search for and characterize the entire Mars hemisphere for powerful discharges during routine tracking of spacecraft at Mars on an entirely non-interfering basis. The ground-based detections will also have important implications for the design of a future instrument that could make similar in-situ measurements from orbit or from the surface of Mars, with far greater sensitivity and duty cycle, opening up a new window in our understanding of the Martian environment.

On the orientation of the backbone dipoles in native folds

PubMed Central

Ripoll, Daniel R.; Vila, Jorge A.; Scheraga, Harold A.

2005-01-01

The role of electrostatic interactions in determining the native fold of proteins has been investigated by analyzing the alignment of peptide bond dipole moments with the local electrostatic field generated by the rest of the molecule with and without solvent effects. This alignment was calculated for a set of 112 native proteins by using charges from a gas phase potential. Most of the peptide dipoles in this set of proteins are on average aligned with the electrostatic field. The dipole moments associated with α-helical conformations show the best alignment with the electrostatic field, followed by residues in β-strand conformations. The dipole moments associated with other secondary structure elements are on average better aligned than in randomly generated conformations. The alignment of a dipole with the local electrostatic field depends on both the topology of the native fold and the charge distribution assumed for all of the residues. The influences of (i) solvent effects, (ii) different sets of charges, and (iii) the charge distribution assumed for the whole molecule were examined with a subset of 22 proteins each of which contains <30 ionizable groups. The results show that alternative charge distribution models lead to significant differences among the associated electrostatic fields, whereas the electrostatic field is less sensitive to the particular set of the adopted charges themselves (empirical conformational energy program for peptides or parameters for solvation energy). PMID:15894608

The Electrostatic Environments of Mars and the Moon

NASA Technical Reports Server (NTRS)

Calle, Carlos I.

2011-01-01

The electrical activity present in the environment near the surfaces of Mars and the moon has very different origins and presents a challenge to manned and robotic planetary exploration missions. Mars is covered with a layer of dust that has been redistributed throughout the entire planet by global dust storms. Dust, levitated by these storms as well as by the frequent dust devils, is expected to be electrostatically charged due to the multiple grain collisions in the dust-laden atmosphere. Dust covering the surface of the moon is expected to be electrostatically charged due to the solar wind, cosmic rays, and the solar radiation itself through the photoelectric effect. Electrostatically charged dust has a large tendency to adhere to surfaces. NASA's Mars exploration rovers have shown that atmospheric dust falling on solar panels can decrease their efficiency to the point of rendering the rover unusable. And as the Apollo missions to the moon showed, lunar dust adhesion can hinder manned and unmanned lunar exploration activities. Taking advantage of the electrical activity on both planetary system bodies, dust removal technologies are now being developed that use electrostatic and dielectrophoretic forces to produce controlled dust motion. This paper presents a short review of the theoretical and semiempirical models that have been developed for the lunar and Martian electrical environments.

Ionizable Nitroxides for Studying Local Electrostatic Properties of Lipid Bilayers and Protein Systems by EPR.

PubMed

Voinov, Maxim A; Smirnov, Alex I

2015-01-01

Electrostatic interactions are known to play a major role in the myriad of biochemical and biophysical processes. Here, we describe biophysical methods to probe local electrostatic potentials of proteins and lipid bilayer systems that are based on an observation of reversible protonation of nitroxides by electron paramagnetic resonance (EPR). Two types of probes are described: (1) methanethiosulfonate derivatives of protonatable nitroxides for highly specific covalent modification of the cysteine's sulfhydryl groups and (2) spin-labeled phospholipids with a protonatable nitroxide tethered to the polar head group. The probes of both types report on their ionization state through changes in magnetic parameters and degree of rotational averaging, thus, allowing the electrostatic contribution to the interfacial pKa of the nitroxide, and, therefore, the local electrostatic potential to be determined. Due to their small molecular volume, these probes cause a minimal perturbation to the protein or lipid system. Covalent attachment secures the position of the reporter nitroxides. Experimental procedures to characterize and calibrate these probes by EPR, and also the methods to analyze the EPR spectra by simulations are outlined. The ionizable nitroxide labels and the nitroxide-labeled phospholipids described so far cover an exceptionally wide range of ca. 2.5-7.0 pH units, making them suitable to study a broad range of biophysical phenomena, especially at the negatively charged lipid bilayer surfaces. The rationale for selecting proper electrostatically neutral interface for probe calibration, and examples of lipid bilayer surface potential studies, are also described. © 2015 Elsevier Inc. All rights reserved.

Vibrational spectroscopic determination of local solvent electric field, solute-solvent electrostatic interaction energy, and their fluctuation amplitudes.

PubMed

Lee, Hochan; Lee, Gayeon; Jeon, Jonggu; Cho, Minhaeng

2012-01-12

IR probes have been extensively used to monitor local electrostatic and solvation dynamics. Particularly, their vibrational frequencies are highly sensitive to local solvent electric field around an IR probe. Here, we show that the experimentally measured vibrational frequency shifts can be inversely used to determine local electric potential distribution and solute-solvent electrostatic interaction energy. In addition, the upper limits of their fluctuation amplitudes are estimated by using the vibrational bandwidths. Applying this method to fully deuterated N-methylacetamide (NMA) in D(2)O and examining the solvatochromic effects on the amide I' and II' mode frequencies, we found that the solvent electric potential difference between O(═C) and D(-N) atoms of the peptide bond is about 5.4 V, and thus, the approximate solvent electric field produced by surrounding water molecules on the NMA is 172 MV/cm on average if the molecular geometry is taken into account. The solute-solvent electrostatic interaction energy is estimated to be -137 kJ/mol, by considering electric dipole-electric field interaction. Furthermore, their root-mean-square fluctuation amplitudes are as large as 1.6 V, 52 MV/cm, and 41 kJ/mol, respectively. We found that the water electric potential on a peptide bond is spatially nonhomogeneous and that the fluctuation in the electrostatic peptide-water interaction energy is about 10 times larger than the thermal energy at room temperature. This indicates that the peptide-solvent interactions are indeed important for the activation of chemical reactions in aqueous solution.

Role of Electrostatics in Protein-RNA Binding: The Global vs the Local Energy Landscape.

PubMed

Ghaemi, Zhaleh; Guzman, Irisbel; Gnutt, David; Luthey-Schulten, Zaida; Gruebele, Martin

2017-09-14

U1A protein-stem loop 2 RNA association is a basic step in the assembly of the spliceosomal U1 small nuclear ribonucleoprotein. Long-range electrostatic interactions due to the positive charge of U1A are thought to provide high binding affinity for the negatively charged RNA. Short range interactions, such as hydrogen bonds and contacts between RNA bases and protein side chains, favor a specific binding site. Here, we propose that electrostatic interactions are as important as local contacts in biasing the protein-RNA energy landscape toward a specific binding site. We show by using molecular dynamics simulations that deletion of two long-range electrostatic interactions (K22Q and K50Q) leads to mutant-specific alternative RNA bound states. One of these states preserves short-range interactions with aromatic residues in the original binding site, while the other one does not. We test the computational prediction with experimental temperature-jump kinetics using a tryptophan probe in the U1A-RNA binding site. The two mutants show the distinct predicted kinetic behaviors. Thus, the stem loop 2 RNA has multiple binding sites on a rough RNA-protein binding landscape. We speculate that the rough protein-RNA binding landscape, when biased to different local minima by electrostatics, could be one way that protein-RNA interactions evolve toward new binding sites and novel function.

Ion aggregation in high salt solutions. III. Computational vibrational spectroscopy of HDO in aqueous salt solutions

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

Choi, Jun-Ho; Lim, Sohee; Chon, Bonghwan

The vibrational frequency, frequency fluctuation dynamics, and transition dipole moment of the O—D stretch mode of HDO molecule in aqueous solutions are strongly dependent on its local electrostatic environment and hydrogen-bond network structure. Therefore, the time-resolved vibrational spectroscopy the O—D stretch mode has been particularly used to investigate specific ion effects on water structure. Despite prolonged efforts to understand the interplay of O—D vibrational dynamics with local water hydrogen-bond network and ion aggregate structures in high salt solutions, still there exists a gap between theory and experiment due to a lack of quantitative model for accurately describing O—D stretch frequencymore » in high salt solutions. To fill this gap, we have performed numerical simulations of Raman scattering and IR absorption spectra of the O—D stretch mode of HDO in highly concentrated NaCl and KSCN solutions and compared them with experimental results. Carrying out extensive quantum chemistry calculations on not only water clusters but also ion-water clusters, we first developed a distributed vibrational solvatochromic charge model for the O—D stretch mode in aqueous salt solutions. Furthermore, the non-Condon effect on the vibrational transition dipole moment of the O—D stretch mode was fully taken into consideration with the charge response kernel that is non-local polarizability density. From the fluctuating O—D stretch mode frequencies and transition dipole vectors obtained from the molecular dynamics simulations, the O—D stretch Raman scattering and IR absorption spectra of HDO in salt solutions could be calculated. The polarization effect on the transition dipole vector of the O—D stretch mode is shown to be important and the asymmetric line shapes of the O—D stretch Raman scattering and IR absorption spectra of HDO especially in highly concentrated NaCl and KSCN solutions are in quantitative agreement with experimental results. We anticipate that this computational approach will be of critical use in interpreting linear and nonlinear vibrational spectroscopies of HDO molecule that is considered as an excellent local probe for monitoring local electrostatic and hydrogen-bonding environment in not just salt but also other confined and crowded solutions.« less

The Poisson-Helmholtz-Boltzmann model.

PubMed

Bohinc, K; Shrestha, A; May, S

2011-10-01

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

Slits, plates, and Poisson-Boltzmann theory in a local formulation of nonlocal electrostatics

NASA Astrophysics Data System (ADS)

Paillusson, Fabien; Blossey, Ralf

2010-11-01

Polar liquids like water carry a characteristic nanometric length scale, the correlation length of orientation polarizations. Continuum theories that can capture this feature commonly run under the name of “nonlocal” electrostatics since their dielectric response is characterized by a scale-dependent dielectric function ɛ(q) , where q is the wave vector; the Poisson(-Boltzmann) equation then turns into an integro-differential equation. Recently, “local” formulations have been put forward for these theories and applied to water, solvated ions, and proteins. We review the local formalism and show how it can be applied to a structured liquid in slit and plate geometries, and solve the Poisson-Boltzmann theory for a charged plate in a structured solvent with counterions. Our results establish a coherent picture of the local version of nonlocal electrostatics and show its ease of use when compared to the original formulation.

Unconventional Current Scaling and Edge Effects for Charge Transport through Molecular Clusters

PubMed Central

2017-01-01

Metal–molecule–metal junctions are the key components of molecular electronics circuits. Gaining a microscopic understanding of their conducting properties is central to advancing the field. In the present contribution, we highlight the fundamental differences between single-molecule and ensemble junctions focusing on the fundamentals of transport through molecular clusters. In this way, we elucidate the collective behavior of parallel molecular wires, bridging the gap between single molecule and large-area monolayer electronics, where even in the latter case transport is usually dominated by finite-size islands. On the basis of first-principles charge-transport simulations, we explain why the scaling of the conductivity of a junction has to be distinctly nonlinear in the number of molecules it contains. Moreover, transport through molecular clusters is found to be highly inhomogeneous with pronounced edge effects determined by molecules in locally different electrostatic environments. These effects are most pronounced for comparably small clusters, but electrostatic considerations show that they prevail also for more extended systems. PMID:29043825

Spectroscopic and DFT Studies of Second Sphere Variants of the Type 1 Copper Site in Azurin: Covalent and Non-Local Electrostatic Contributions to Reduction Potentials

PubMed Central

Hadt, Ryan G.; Sun, Ning; Marshall, Nicholas M.; Hodgson, Keith O.; Hedman, Britt; Lu, Yi; Solomon, Edward I.

2012-01-01

The reduction potentials (E0) of type 1 (T1) or blue copper (BC) sites in proteins and enzymes with identical first coordination spheres around the redox active copper ion can vary by ~400 mV. Here, we use a combination of low temperature electronic absorption and magnetic circular dichroism, electron paramagnetic resonance, resonance Raman, and S K-edge X-ray absorption spectroscopies to investigate a series of second sphere variants—F114P, N47S, and F114N in Pseudomonas aeruginosa azurin (Az)—which modulate hydrogen bonding to and protein derived dipoles nearby the Cu-S(Cys) bond. Density functional theory (DFT) calculations correlated to the experimental data allow for the fractionation of the contributions to tuning E0 into covalent and non-local electrostatic components. These are found to be significant, comparable in magnitude, and additive for active H-bonds, while passive H-bonds are mostly non-local electrostatic in nature. For dipoles, these terms can be additive to or oppose one another. This study provides a methodology for uncoupling covalency from non-local electrostatics, which, when coupled to X-ray crystallographic data, distinguishes specific local interactions from more long range protein/active interactions, while affording further insight into the second sphere mechanisms available to the protein to tune the E0 of electron transfer sites in biology. PMID:22985400

Voyager spacecraft electrostatic discharge testing

NASA Technical Reports Server (NTRS)

Whittlesey, A.; Inouye, G.

1980-01-01

The program of environmental testing undergone by the Voyager spacecraft in order to simulate the transient voltage effects of electrostatic discharges expected in the energetic plasma environment of Jupiter is reported. The testing consists of studies of the electrostatic discharge characteristics of spacecraft dielectrics in a vacuum-chamber-electron beam facility, brief piece part sensitivity tests on such items as a MOSFET multiplexer and the grounding of the thermal blanket, and assembly tests of the magnetometer boom and the science boom. In addition, testing of a complete spacecraft was performed using two arc sources to simulate long and short duration discharge sources for successive spacecraft shielding and grounding improvements. Due to the testing program, both Voyager 1 and Voyager 2 experienced tolerable electrostatic discharge-caused transient anomalies in science and engineering subsystems, however, a closer duplication of the spacecraft environment is necessary to predict and design actual spacecraft responses more accurately.

Nanoscale patterning of electronic devices at the amorphous LaAlO3/SrTiO3 oxide interface using an electron sensitive polymer mask

NASA Astrophysics Data System (ADS)

Bjørlig, Anders V.; von Soosten, Merlin; Erlandsen, Ricci; Dahm, Rasmus Tindal; Zhang, Yu; Gan, Yulin; Chen, Yunzhong; Pryds, Nini; Jespersen, Thomas S.

2018-04-01

A simple approach is presented for designing complex oxide mesoscopic electronic devices based on the conducting interfaces of room temperature grown LaAlO3/SrTiO3 heterostructures. The technique is based entirely on methods known from conventional semiconductor processing technology, and we demonstrate a lateral resolution of ˜100 nm. We study the low temperature transport properties of nanoscale wires and demonstrate the feasibility of the technique for defining in-plane gates allowing local control of the electrostatic environment in mesoscopic devices.

Langmuir probe surveys of an arcjet exhaust

NASA Technical Reports Server (NTRS)

Zana, Lynnette M.

1987-01-01

Electrostatic (Langmuir) probes of both spherical and cylindrical geometry have been used to obtain electron number density and temperature in the exhaust of a laboratory arcjet. The arcjet thruster operated on nitrogen and hydrogen mixtures to simulate fully decomposed hydrazine in a vacuum environment with background pressures less than 0.05 Pa. The exhaust appears to be only slightly ionized (less than 1 percent) with local plasma potentials near facility ground. The current-voltage characteristics of the probes indicate a Maxwellian temperature distribution. Plume data are presented as a function of arcjet operating conditions and also position in the exhaust.

PHEPS: web-based pH-dependent Protein Electrostatics Server

PubMed Central

Kantardjiev, Alexander A.; Atanasov, Boris P.

2006-01-01

PHEPS (pH-dependent Protein Electrostatics Server) is a web service for fast prediction and experiment planning support, as well as for correlation and analysis of experimentally obtained results, reflecting charge-dependent phenomena in globular proteins. Its implementation is based on long-term experience (PHEI package) and the need to explain measured physicochemical characteristics at the level of protein atomic structure. The approach is semi-empirical and based on a mean field scheme for description and evaluation of global and local pH-dependent electrostatic properties: protein proton binding; ionic sites proton population; free energy electrostatic term; ionic groups proton affinities (pKa,i) and their Coulomb interaction with whole charge multipole; electrostatic potential of whole molecule at fixed pH and pH-dependent local electrostatic potentials at user-defined set of points. The speed of calculation is based on fast determination of distance-dependent pair charge-charge interactions as empirical three exponential function that covers charge–charge, charge–dipole and dipole–dipole contributions. After atomic coordinates input, all standard parameters are used as defaults to facilitate non-experienced users. Special attention was given to interactive addition of non-polypeptide charges, extra ionizable groups with intrinsic pKas or fixed ions. The output information is given as plain-text, readable by ‘RasMol’, ‘Origin’ and the like. The PHEPS server is accessible at . PMID:16845042

The Electrostatic Environments of the Moon and Mars: Implications for Human Missions

NASA Technical Reports Server (NTRS)

Calle, Carlos I.; Mackey, Paul J.; Johansen, Michael R.; Hogue, Michael D.; Phillips, James; Cox, Rachel E.

2016-01-01

Lacking a substantial atmosphere, the moon is exposed to the full spectrum of solar radiation as well as to cosmic rays. Electrostatically, the moon is a charged body in a plasma. A Debye sheet meters high on the dayside of the moon and kilometers high on the night side envelops the moon. This sheet isolates the lunar surface from high energy particles coming from the sun. The electrostatic environment on Mars is controlled by its ever present atmospheric dust. Dust devils and dust storms tribocharge this dust. Theoretical studies predict that lightning and/or glow discharges should be present on Mars, but none have been directly observed. Experiments are planned to shed light on this issue.

Effects of the dielectric properties of the ceramic-solvent interface on the binding of proteins to oxide ceramics: a non-local electrostatic approach.

PubMed

Rubinstein, Alexander I; Sabirianov, Renat F; Namavar, Fereydoon

2016-10-14

The rapid development of nanoscience and nanotechnology has raised many fundamental questions that significantly impede progress in these fields. In particular, understanding the physicochemical processes at the interface in aqueous solvents requires the development and application of efficient and accurate methods. In the present work we evaluate the electrostatic contribution to the energy of model protein-ceramic complex formation in an aqueous solvent. We apply a non-local (NL) electrostatic approach that accounts for the effects of the short-range structure of the solvent on the electrostatic interactions of the interfacial systems. In this approach the aqueous solvent is considered as a non-ionic liquid, with the rigid and strongly correlated dipoles of the water molecules. We have found that an ordered interfacial aqueous solvent layer at the protein- and ceramic-solvent interfaces reduces the charging energy of both the ceramic and the protein in the solvent, and significantly increases the electrostatic contribution to their association into a complex. This contribution in the presented NL approach was found to be significantly shifted with respect to the classical model at any dielectric constant value of the ceramics. This implies a significant increase of the adsorption energy in the protein-ceramic complex formation for any ceramic material. We show that for several biocompatible ceramics (for example HfO2, ZrO2, and Ta2O5) the above effect predicts electrostatically induced protein-ceramic complex formation. However, in the framework of the classical continuum electrostatic model (the aqueous solvent as a uniform dielectric medium with a high dielectric constant ∼80) the above ceramics cannot be considered as suitable for electrostatically induced complex formation. Our results also show that the protein-ceramic electrostatic interactions can be strong enough to compensate for the unfavorable desolvation effect in the process of protein-ceramic complex formation.

Effects of the dielectric properties of the ceramic-solvent interface on the binding of proteins to oxide ceramics: a non-local electrostatic approach

NASA Astrophysics Data System (ADS)

Rubinstein, Alexander I.; Sabirianov, Renat F.; Namavar, Fereydoon

2016-10-01

The rapid development of nanoscience and nanotechnology has raised many fundamental questions that significantly impede progress in these fields. In particular, understanding the physicochemical processes at the interface in aqueous solvents requires the development and application of efficient and accurate methods. In the present work we evaluate the electrostatic contribution to the energy of model protein-ceramic complex formation in an aqueous solvent. We apply a non-local (NL) electrostatic approach that accounts for the effects of the short-range structure of the solvent on the electrostatic interactions of the interfacial systems. In this approach the aqueous solvent is considered as a non-ionic liquid, with the rigid and strongly correlated dipoles of the water molecules. We have found that an ordered interfacial aqueous solvent layer at the protein- and ceramic-solvent interfaces reduces the charging energy of both the ceramic and the protein in the solvent, and significantly increases the electrostatic contribution to their association into a complex. This contribution in the presented NL approach was found to be significantly shifted with respect to the classical model at any dielectric constant value of the ceramics. This implies a significant increase of the adsorption energy in the protein-ceramic complex formation for any ceramic material. We show that for several biocompatible ceramics (for example HfO2, ZrO2, and Ta2O5) the above effect predicts electrostatically induced protein-ceramic complex formation. However, in the framework of the classical continuum electrostatic model (the aqueous solvent as a uniform dielectric medium with a high dielectric constant ˜80) the above ceramics cannot be considered as suitable for electrostatically induced complex formation. Our results also show that the protein-ceramic electrostatic interactions can be strong enough to compensate for the unfavorable desolvation effect in the process of protein-ceramic complex formation.

Nanoscale observation of local bound charges of patterned protein arrays by scanning force microscopy

NASA Astrophysics Data System (ADS)

Oh, Y. J.; Jo, W.; Kim, S.; Park, S.; Kim, Y. S.

2008-09-01

A protein patterned surface using micro-contact printing methods has been investigated by scanning force microscopy. Electrostatic force microscopy (EFM) was utilized for imaging the topography and detecting the electrical properties such as the local bound charge distribution of the patterned proteins. It was found that the patterned IgG proteins are arranged down to 1 µm, and the 90° rotation of patterned anti-IgG proteins was successfully undertaken. Through the estimation of the effective areas, it was possible to determine the local bound charges of patterned proteins which have opposite electrostatic force behaviors. Moreover, we studied the binding probability between IgG and anti-IgG in a 1 µm2 MIMIC system by topographic and electrostatic signals for applicable label-free detections. We showed that the patterned proteins can be used for immunoassay of proteins on the functional substrate, and that they can also be used for bioelectronics device application, indicating distinct advantages with regard to accuracy and a label-free detection.

Electrostatic Precipitator (ESP) TRAINING MANUAL

EPA Science Inventory

The manual assists engineers in using a computer program, the ESPVI 4.0W, that models all elements of an electrostatic precipitator (ESP). The program is a product of the Electric Power Research Institute and runs in the Windows environment. Once an ESP is accurately modeled, the...

Electrostatic thin film chemical and biological sensor

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

Prelas, Mark A.; Ghosh, Tushar K.; Tompson, Jr., Robert V.

A chemical and biological agent sensor includes an electrostatic thin film supported by a substrate. The film includes an electrostatic charged surface to attract predetermined biological and chemical agents of interest. A charge collector associated with said electrostatic thin film collects charge associated with surface defects in the electrostatic film induced by the predetermined biological and chemical agents of interest. A preferred sensing system includes a charge based deep level transient spectroscopy system to read out charges from the film and match responses to data sets regarding the agents of interest. A method for sensing biological and chemical agents includesmore » providing a thin sensing film having a predetermined electrostatic charge. The film is exposed to an environment suspected of containing the biological and chemical agents. Quantum surface effects on the film are measured. Biological and/or chemical agents can be detected, identified and quantified based on the measured quantum surface effects.« less

DEPPDB - DNA electrostatic potential properties database. Electrostatic properties of genome DNA elements.

PubMed

Osypov, Alexander A; Krutinin, Gleb G; Krutinina, Eugenia A; Kamzolova, Svetlana G

2012-04-01

Electrostatic properties of genome DNA are important to its interactions with different proteins, in particular, related to transcription. DEPPDB - DNA Electrostatic Potential (and other Physical) Properties Database - provides information on the electrostatic and other physical properties of genome DNA combined with its sequence and annotation of biological and structural properties of genomes and their elements. Genomes are organized on taxonomical basis, supporting comparative and evolutionary studies. Currently, DEPPDB contains all completely sequenced bacterial, viral, mitochondrial, and plastids genomes according to the NCBI RefSeq, and some model eukaryotic genomes. Data for promoters, regulation sites, binding proteins, etc., are incorporated from established DBs and literature. The database is complemented by analytical tools. User sequences calculations are available. Case studies discovered electrostatics complementing DNA bending in E.coli plasmid BNT2 promoter functioning, possibly affecting host-environment metabolic switch. Transcription factors binding sites gravitate to high potential regions, confirming the electrostatics universal importance in protein-DNA interactions beyond the classical promoter-RNA polymerase recognition and regulation. Other genome elements, such as terminators, also show electrostatic peculiarities. Most intriguing are gene starts, exhibiting taxonomic correlations. The necessity of the genome electrostatic properties studies is discussed.

Lone pairs: an electrostatic viewpoint.

PubMed

Kumar, Anmol; Gadre, Shridhar R; Mohan, Neetha; Suresh, Cherumuttathu H

2014-01-16

A clear-cut definition of lone pairs has been offered in terms of characteristics of minima in molecular electrostatic potential (MESP). The largest eigenvalue and corresponding eigenvector of the Hessian at the minima are shown to distinguish lone pair regions from the other types of electron localization (such as π bonds). A comparative study of lone pairs as depicted by various other scalar fields such as the Laplacian of electron density and electron localization function is made. Further, an attempt has been made to generalize the definition of lone pairs to the case of cations.

Electrostatic antenna space environment interaction study

NASA Technical Reports Server (NTRS)

Katz, I.

1981-01-01

The interactions of the electrostatic antenna with the space environment in both low Earth orbit and geosynchronous orbit are investigated. It is concluded that the electrostatically controlled membrane mirror is a viable concept for space applications. However, great care must be taken to enclose the high voltage electrodes in a Faraday cage structure to separate the high voltage region from the ambient plasma. For this reason, metallized cloth is not acceptable as a membrane material. Conventional spacecraft charging at geosynchronous orbit should not be a problem provided ancillary structures (such as booms) are given nonnegligible conductivity and adequate grounding. Power loss due to plasma electrons entering the high field region is a potentially serious problem. In low earth orbit any opening whatever in the Faraday cage is likely to produce an unacceptable power drain.

Aromatic interactions and rotational strengths within protein environment: An electronic structural study on β-lactamases from class A

NASA Astrophysics Data System (ADS)

Christov, Christo; Karabencheva, Tatyana; Lodola, Alessio

2008-04-01

β-Lactamases are important enzymes, responsible for bacterial resistance against β-lactam antibiotics. The enzymes from class A are the most common and the most intensively studied. Here we present our electronic structural study on the relationships between electrostatic interactions and chiroptical properties of three enzymes from class A in the following directions: (i) an integrated influence of environment and ionization state on the rotational strengths mechanisms of tyrosine chromophore in TEM-1 β-lactamase; (ii) an effect of electrostatic environment on the mechanisms of aromatic rotational strengths in β-lactamases from Streptomyces albus and Staphylococcus aureus.

Electrostatic effects on hyaluronic acid configuration

NASA Astrophysics Data System (ADS)

Berezney, John; Saleh, Omar

2015-03-01

In systems of polyelectrolytes, such as solutions of charged biopolymers, the electrostatic repulsion between charged monomers plays a dominant role in determining the molecular conformation. Altering the ionic strength of the solvent thus affects the structure of such a polymer. Capturing this electrostatically-driven structural dependence is important for understanding many biological systems. Here, we use single molecule manipulation experiments to collect force-extension behavior on hyaluronic acid (HA), a polyanion which is a major component of the extracellular matrix in all vertebrates. By measuring HA elasticity in a variety of salt conditions, we are able to directly assess the contribution of electrostatics to the chain's self-avoidance and local stiffness. Similar to recent results from our group on single-stranded nucleic acids, our data indicate that HA behaves as a swollen chain of electrostatic blobs, with blob size proportional to the solution Debye length. Our data indicate that the chain structure within the blob is not worm-like, likely due to long-range electrostatic interactions. We discuss potential models of this effect.

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

PubMed

Esrafili, Mehdi D; Behzadi, Hadi

2013-06-01

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

Electrostatic roles in electron transfer from [NiFe] hydrogenase to cytochrome c3 from Desulfovibrio vulgaris Miyazaki F.

PubMed

Sugimoto, Yu; Kitazumi, Yuki; Shirai, Osamu; Nishikawa, Koji; Higuchi, Yoshiki; Yamamoto, Masahiro; Kano, Kenji

2017-05-01

Electrostatic interactions between proteins are key factors that govern the association and reaction rate. We spectroscopically determine the second-order reaction rate constant (k) of electron transfer from [NiFe] hydrogenase (H 2 ase) to cytochrome (cyt) c 3 at various ionic strengths (I). The k value decreases with I. To analyze the results, we develop a semi-analytical formula for I dependence of k based on the assumptions that molecules are spherical and the reaction proceeds via a transition state. Fitting of the formula to the experimental data reveals that the interaction occurs in limited regions with opposite charges and with radii much smaller than those estimated from crystal structures. This suggests that local charges in H 2 ase and cyt c 3 play important roles in the reaction. Although the crystallographic data indicate a positive electrostatic potential over almost the entire surface of the proteins, there exists a small region with negative potential on H 2 ase at which the electron transfer from H 2 ase to cyt c 3 may occur. This local negative potential region is identical to the hypothetical interaction sphere predicted by the analysis. Furthermore, I dependence of k is predicted by the Adaptive Poisson-Boltzmann Solver considering all charges of the amino acids in the proteins and the configuration of H 2 ase/cyt c 3 complex. The calculation reproduces the experimental results except at extremely low I. These results indicate that the stabilization derived from the local electrostatic interaction in the H 2 ase/cyt c 3 complex overcomes the destabilization derived from the electrostatic repulsion of the overall positive charge of both proteins. Copyright © 2017 Elsevier B.V. All rights reserved.

Laboratory evaluation of electrostatic spray wet scrubber to control particulate matter emissions from poultry facilities

USDA-ARS?s Scientific Manuscript database

Particulate matter (PM) is a major air pollutant emitted from animal production and has significant impacts on health and the environment. Abatement of PM emissions is imperative and effective PM control technologies are strongly needed. In this work, an electrostatic spray wet scrubber (ESWS) techn...

Hierarchy of the Collective Effects in Water Clusters.

PubMed

Bakó, Imre; Mayer, István

2016-02-04

The results of dipole moment as well as of intra- and intermolecular bond order calculations indicate the big importance of collective electrostatic effects caused by the nonimmediate environment in liquid water models. It is also discussed how these collective effects are built up as consequences of the electrostatic and quantum chemical interactions in water clusters.

Electrostatics Explains the Position-Dependent Effect of G⋅U Wobble Base Pairs on the Affinity of RNA Kissing Complexes.

PubMed

Abi-Ghanem, Josephine; Rabin, Clémence; Porrini, Massimiliano; Dausse, Eric; Toulmé, Jean-Jacques; Gabelica, Valérie

2017-10-06

In the RNA realm, non-Watson-Crick base pairs are abundant and can affect both the RNA 3D structure and its function. Here, we investigated the formation of RNA kissing complexes in which the loop-loop interaction is modulated by non-Watson-Crick pairs. Mass spectrometry, surface plasmon resonance, and UV-melting experiments show that the G⋅U wobble base pair favors kissing complex formation only when placed at specific positions. We tried to rationalize this effect by molecular modeling, including molecular mechanics Poisson-Boltzmann surface area (MMPBSA) thermodynamics calculations and PBSA calculations of the electrostatic potential surfaces. Modeling reveals that the G⋅U stabilization is due to a specific electrostatic environment defined by the base pairs of the entire loop-loop region. The loop is not symmetric, and therefore the identity and position of each base pair matters. Predicting and visualizing the electrostatic environment created by a given sequence can help to design specific kissing complexes with high affinity, for potential therapeutic, nanotechnology or analytical applications. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Ultrafast collisional ion heating by electrostatic shocks.

PubMed

Turrell, A E; Sherlock, M; Rose, S J

2015-11-13

High-intensity lasers can be used to generate shockwaves, which have found applications in nuclear fusion, proton imaging, cancer therapies and materials science. Collisionless electrostatic shocks are one type of shockwave widely studied for applications involving ion acceleration. Here we show a novel mechanism for collisionless electrostatic shocks to heat small amounts of solid density matter to temperatures of ∼keV in tens of femtoseconds. Unusually, electrons play no direct role in the heating and it is the ions that determine the heating rate. Ions are heated due to an interplay between the electric field of the shock, the local density increase during the passage of the shock and collisions between different species of ion. In simulations, these factors combine to produce rapid, localized heating of the lighter ion species. Although the heated volume is modest, this would be one of the fastest heating mechanisms discovered if demonstrated in the laboratory.

Local electrostatic interactions determine the diameter of fusion pores

PubMed Central

Guček, Alenka; Jorgačevski, Jernej; Górska, Urszula; Rituper, Boštjan; Kreft, Marko; Zorec, Robert

2015-01-01

In regulated exocytosis vesicular and plasma membranes merge to form a fusion pore in response to stimulation. The nonselective cation HCN channels are involved in the regulation of unitary exocytotic events by at least 2 mechanisms. They can affect SNARE-dependent exocytotic activity indirectly, via the modulation of free intracellular calcium; and/or directly, by altering local cation concentration, which affects fusion pore geometry likely via electrostatic interactions. By monitoring membrane capacitance, we investigated how extracellular cation concentration affects fusion pore diameter in pituitary cells and astrocytes. At low extracellular divalent cation levels predominantly transient fusion events with widely open fusion pores were detected. However, fusion events with predominately narrow fusion pores were present at elevated levels of extracellular trivalent cations. These results show that electrostatic interactions likely help determine the stability of discrete fusion pore states by affecting fusion pore membrane composition. PMID:25835258

An expanded genetic code for probing the role of electrostatics in enzyme catalysis by vibrational Stark spectroscopy.

PubMed

Völler, Jan-Stefan; Biava, Hernan; Hildebrandt, Peter; Budisa, Nediljko

2017-11-01

To find experimental validation for electrostatic interactions essential for catalytic reactions represents a challenge due to practical limitations in assessing electric fields within protein structures. This review examines the applications of non-canonical amino acids (ncAAs) as genetically encoded probes for studying the role of electrostatic interactions in enzyme catalysis. ncAAs constitute sensitive spectroscopic probes to detect local electric fields by exploiting the vibrational Stark effect (VSE) and thus have the potential to map the protein electrostatics. Mapping the electrostatics in proteins will improve our understanding of natural catalytic processes and, in beyond, will be helpful for biocatalyst engineering. This article is part of a Special Issue entitled "Biochemistry of Synthetic Biology - Recent Developments" Guest Editor: Dr. Ilka Heinemann and Dr. Patrick O'Donoghue. Copyright © 2017 Elsevier B.V. All rights reserved.

Modeling the electrostatic field localization in nanostructures based on DLC films using the tunneling microscopy methods

NASA Astrophysics Data System (ADS)

Yakunin, Alexander N.; Aban'shin, Nikolay P.; Avetisyan, Yuri A.; Akchurin, Georgy G.; Akchurin, Garif G.

2018-04-01

A model for calculating the electrostatic field in the system "probe of a tunnel microscope - a nanostructure based on a DLC film" was developed. A finite-element modeling of the localization of the field was carried out, taking into account the morphological and topological features of the nanostructure. The obtained results and their interpretation contribute to the development of the concepts to the model of tunnel electric transport processes. The possibility for effective usage of the tunneling microscopy methods in the development of new nanophotonic devices is shown.

Electrostatic beneficiation of ores on the moon surface

NASA Technical Reports Server (NTRS)

Inculet, I. I.; Criswell, D. R.

1979-01-01

The feasibility of the electrostatic beneficiation of lunar ores is studied. It is shown that the lunar environment with its sustained high vacuum, low temperature, and low acceleration of gravity, is suitable for the use of the electrostatic technique with magnetic as well as nonmagnetic ores. Only an initial coarse screening will be required prior to processing, as the lunar soil is already in fine particulate form. The low temperature and the absence of water suggest the use of tribo-electrification for the electric charging of lunar soils.

Highly tunable local gate controlled complementary graphene device performing as inverter and voltage controlled resistor.

PubMed

Kim, Wonjae; Riikonen, Juha; Li, Changfeng; Chen, Ya; Lipsanen, Harri

2013-10-04

Using single-layer CVD graphene, a complementary field effect transistor (FET) device is fabricated on the top of separated back-gates. The local back-gate control of the transistors, which operate with low bias at room temperature, enables highly tunable device characteristics due to separate control over electrostatic doping of the channels. Local back-gating allows control of the doping level independently of the supply voltage, which enables device operation with very low VDD. Controllable characteristics also allow the compensation of variation in the unintentional doping typically observed in CVD graphene. Moreover, both p-n and n-p configurations of FETs can be achieved by electrostatic doping using the local back-gate. Therefore, the device operation can also be switched from inverter to voltage controlled resistor, opening new possibilities in using graphene in logic circuitry.

Energy band alignment and electronic states of amorphous carbon surfaces in vacuo and in aqueous environment

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

Caro, Miguel A., E-mail: mcaroba@gmail.com; Department of Applied Physics, COMP Centre of Excellence in Computational Nanoscience, Aalto University, Espoo; Määttä, Jukka

2015-01-21

In this paper, we obtain the energy band positions of amorphous carbon (a–C) surfaces in vacuum and in aqueous environment. The calculations are performed using a combination of (i) classical molecular dynamics (MD), (ii) Kohn-Sham density functional theory with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional, and (iii) the screened-exchange hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE). PBE allows an accurate generation of a-C and the evaluation of the local electrostatic potential in the a-C/water system, HSE yields an improved description of energetic positions which is critical in this case, and classical MD enables a computationally affordable description of water. Ourmore » explicit calculation shows that, both in vacuo and in aqueous environment, the a-C electronic states available in the region comprised between the H{sub 2}/H{sub 2}O and O{sub 2}/H{sub 2}O levels of water correspond to both occupied and unoccupied states within the a-C pseudogap region. These are localized states associated to sp{sup 2} sites in a-C. The band realignment induces a shift of approximately 300 meV of the a-C energy band positions with respect to the redox levels of water.« less

Swelling of biological and semiflexible polyelectrolytes.

PubMed

Dobrynin, Andrey V; Carrillo, Jan-Michael Y

2009-10-21

We have developed a theoretical model of swelling of semiflexible (biological) polyelectrolytes in salt solutions. Our approach is based on separation of length scales which allowed us to split a chain's electrostatic energy into two parts that describe local and remote electrostatic interactions along the polymer backbone. The local part takes into account interactions between charged monomers that are separated by distances along the polymer backbone shorter than the chain's persistence length. These electrostatic interactions renormalize chain persistence length. The second part includes electrostatic interactions between remote charged pairs along the polymer backbone located at distances larger than the chain persistence length. These interactions are responsible for chain swelling. In the framework of this approach we calculated effective chain persistence length and chain size as a function of the Debye screening length, chain degree of ionization, bare persistence length and chain degree of polymerization. Our crossover expression for the effective chain's persistence length is in good quantitative agreement with the experimental data on DNA. We have been able to fit experimental datasets by using two adjustable parameters: DNA ionization degree (α = 0.15-0.17) and a bare persistence length (l(p) = 40-44 nm).

Numerical Methods of Computational Electromagnetics for Complex Inhomogeneous Systems

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

Cai, Wei

Understanding electromagnetic phenomena is the key in many scientific investigation and engineering designs such as solar cell designs, studying biological ion channels for diseases, and creating clean fusion energies, among other things. The objectives of the project are to develop high order numerical methods to simulate evanescent electromagnetic waves occurring in plasmon solar cells and biological ion-channels, where local field enhancement within random media in the former and long range electrostatic interactions in the latter are of major challenges for accurate and efficient numerical computations. We have accomplished these objectives by developing high order numerical methods for solving Maxwell equationsmore » such as high order finite element basis for discontinuous Galerkin methods, well-conditioned Nedelec edge element method, divergence free finite element basis for MHD, and fast integral equation methods for layered media. These methods can be used to model the complex local field enhancement in plasmon solar cells. On the other hand, to treat long range electrostatic interaction in ion channels, we have developed image charge based method for a hybrid model in combining atomistic electrostatics and continuum Poisson-Boltzmann electrostatics. Such a hybrid model will speed up the molecular dynamics simulation of transport in biological ion-channels.« less

Material Science Smart Coatings

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

Rubinstein, A. I.; Sabirianov, R. F.; Namavar, Fereydoon

2014-07-01

The contribution of electrostatic interactions to the free energy of binding between model protein and a ceramic implant surface in the aqueous solvent, considered in the framework of the nonlocal electrostatic model, is calculated as a function of the implant low-frequency dielectric constant. We show that the existence of a dynamically ordered (low-dielectric) interfacial solvent layer at the protein-solvent and ceramic-solvent interface markedly increases charging energy of the protein and ceramic implant, and consequently makes the electrostatic contribution to the protein-ceramic binding energy more favorable (attractive). Our analysis shows that the corresponding electrostatic energy between protein and oxide ceramics dependsmore » nonmonotonically on the dielectric constant of ceramic, ε C. Obtained results indicate that protein can attract electrostatically to the surface if ceramic material has a moderate ε C below or about 35 (in particularly ZrO 2 or Ta 2O 5). This is in contrast to classical (local) consideration of the solvent, which demonstrates an unfavorable electrostatic interaction of protein with typical metal oxide ceramic materials (ε C>10). Thus, a solid implant coated by combining oxide ceramic with a reduced dielectric constant can be beneficial to strengthen the electrostatic binding of the protein-implant complex.« less

SPARCLE: Space Plasma Alleviation of Regolith Concentrations in the Lunar Environment

NASA Astrophysics Data System (ADS)

Clark, P. E.; Keller, J. W.; Curtis, S. A.; Nuth, J. A.; Stubbs, T. J.; Farrell, W. M.

2006-05-01

The return of robotic devices and humans to the Moon will occur in the near future. Based on our previous experience, surface dust is a major problem requiring a solution: During Apollo landings, extensive locally- induced stirring of the regolith caused dust to be suspended long enough to come into contact with conducting surfaces. Dust behaved like abrasive Velcro: it adhered to everything and attempts to remove it by simply brushing did not remove fines (<10) and resulted in severe abrasion. Lunar fines, because of their electrostatic charging, were relatively difficult to collect in sample bags along with other size range particles. Within hours, seals were broken, samples contaminated, and portions of the samples, especially fines, lost. Because of this difficulty, details on lunar dust are relatively sparse. Obviously, the strategies initially implemented to deal with lunar dust failed. A major technological challenge will be developing a dust mitigation strategy. A currently proposed strategy based increased magnetic susceptibility in lunar fines may not work uniformly well for fines of non-mare, or non-lunar, composition. Based on dust behavior already observed on previous missions, we believe the successful strategy will deal with dust dynamics resulting from interaction between mechanical and electrostatic forces. We are planning test and develop an electrostatically-based device to modulate the electrical potential of conducting surfaces, hence to self clean exposed surfaces while collecting dust samples. It would scan a surface constantly to control its potential, and a plate of the opposite potential. As a first step, an experimental low mass, power, and volume device with complimentary electron and ion guns with specially designed self-cleaning nozzles are being designed for to test our concept and develop a working charging and discharging strategy in the lunar environment. Meanwhile, a laboratory simulation will act as a feasibility study for a laboratory breadboard self-cleaning device based on the use of combined electron or ion beams. The compact device would act as plasma dust sweeper.

The Exploration Portable Electrostatic Detector (xPED)

NASA Technical Reports Server (NTRS)

Jackson, Telana L.; Farrell, William M.

2012-01-01

Astronauts and rovers, while exploring dynamic environments, can experience charge buildup through Tribo-charging (contact electrification). Charge levels can become substantially high. especially in areas where photoelectric and plasma currents are reduced (e.g. lunar polar crater). Tribo-charging in areas that have little to no charge dissipative path can be severe, leaving an astronaut or roving object to remain charged for extended periods of time. Charge buildup on space suits and/or rovers is expected to present significant hazards to missions, such as electrostatic discharge and arcing, dust adhesion to space suits/equipment, and destruction of equipment. The avoidance of hazards associated with charge buildup is critical for future NASA missions to near earth objects, the Moon and Mars. The Exploration Portable Electrostatic Device (xPED) will allow astronauts to determine their charge state, and also characterize the electrical environment from their excursions. xPED would benefit manned, as well as robotic missions.

Electrostatic effects on dust particles in space

NASA Astrophysics Data System (ADS)

Leung, Philip; Wuerker, Ralph

1992-02-01

The star scanner of the Magellan spacecraft experienced operational anomalies continuously during Magellan's journey to Venus. These anomalies were attributed to the presence of dust particles in the vicinity of the spacecraft. The dust particles, which were originated from the surface of thermal blankets, were liberated when the electrostatic force acting on them was of sufficient magnitude. In order to verify this hypothesis, an experimental program was initiated to study the mechanisms responsible for the release of dust particles from a spacecraft surface. In the experiments, dust particles were immersed in a plasma and/or subjected to ultra-violet irradiation. Results showed that the charging state of a dust particle was strongly dependent on the environment, and the charge on a dust particle was approximately 10(exp 3) elementary charges. Consequently, in the space environment, electrostatic force could be the most dominant force acting on a dust particle.

Interpretation of STS-3/plasma diagnostics package results in terms of large space structure plasma interactions

NASA Technical Reports Server (NTRS)

Kurth, W. S.

1984-01-01

The Plasma Diagnostics Package, which was flown aboard STS-3 recorded various chemical releases from the Orbiter. Changes in the plasma environment were observed to occur during Flash Evaporator System (FES) releases, water dumps and maneuvering thruster operations. During flash evaporator operations, broadband Orbiter-generated electro-static noise is enhanced and plasma density irregularity (delta n/N) is observed to increase by as much as 4 times and is strongly peaked below 6 Hz. In the case of water dumps, background electrostatic noise is enhanced or suppressed depending on frequency and Delta N/N is also seen to increase by as much as 4 times. Various changes in the plasma environment are effected by primary and vernier thruster operations. In addition, thruster activity stimulates electrostatic noise with a spectrum which is most intense at frequencies below 10 kHz.

Solar Wind Access to Lunar Polar Craters: Feedback Between Surface Charging and Plasma Expansion

NASA Technical Reports Server (NTRS)

Zimmerman, M. I.; Farrell, W. M.; Stubbs, T. J.; Halekas, J. S.; Jackson, T. L.

2011-01-01

Determining the plasma environment within permanently shadowed lunar craters is critical to understanding local processes such as surface charging, electrostatic dust transport, volatile sequestration, and space weathering. In order to investigate the nature of this plasma environment, the first two-dimensional kinetic simulations of solar wind expansion into a lunar crater with a self-consistent plasma-surface interaction have been undertaken. The present results reveal how the plasma expansion into a crater couples with the electrically-charged lunar surface to produce a quasi-steady wake structure. In particular, there is a negative feedback between surface charging and ambipolar wake potential that allows an equilibrium to be achieved, with secondary electron emission strongly moderating the process. A range of secondary electron yields is explored, and two distinct limits are highlighted in which either surface charging or ambipoiar expansion is responsible for determining the overall wake structure.

Predicting transport regime and local electrostatic environment from Coulomb blockade diamond sizes

NASA Astrophysics Data System (ADS)

Olsen, Stine T.; Hansen, Thorsten; Mikkelsen, Kurt V.

2017-03-01

Electron transport through a molecule is often described in one of the two regimes: the coherent tunnelling regime or the Coulomb blockade regime. The twilight zone of the two regimes still possesses many unsolved questions. A theoretical analysis of the oligophenylenevinylene OPV3 experiments by Bjørnholm and co-workers is performed. The experiments showed how two OPV3 derivatives performed very differently despite the strong similarity of the molecular structure, hence the experimental data showed two different transport mechanisms. The different transport mechanisms of the two OPV3 derivatives are explained from quantum mechanical calculations of the molecular redox energies and from the experimentally accessible window size.

Interaction of Local Anesthetics with Biomembranes Consisting of Phospholipids and Cholesterol: Mechanistic and Clinical Implications for Anesthetic and Cardiotoxic Effects

PubMed Central

2013-01-01

Despite a long history in medical and dental application, the molecular mechanism and precise site of action are still arguable for local anesthetics. Their effects are considered to be induced by acting on functional proteins, on membrane lipids, or on both. Local anesthetics primarily interact with sodium channels embedded in cell membranes to reduce the excitability of nerve cells and cardiomyocytes or produce a malfunction of the cardiovascular system. However, the membrane protein-interacting theory cannot explain all of the pharmacological and toxicological features of local anesthetics. The administered drug molecules must diffuse through the lipid barriers of nerve sheaths and penetrate into or across the lipid bilayers of cell membranes to reach the acting site on transmembrane proteins. Amphiphilic local anesthetics interact hydrophobically and electrostatically with lipid bilayers and modify their physicochemical property, with the direct inhibition of membrane functions, and with the resultant alteration of the membrane lipid environments surrounding transmembrane proteins and the subsequent protein conformational change, leading to the inhibition of channel functions. We review recent studies on the interaction of local anesthetics with biomembranes consisting of phospholipids and cholesterol. Understanding the membrane interactivity of local anesthetics would provide novel insights into their anesthetic and cardiotoxic effects. PMID:24174934

Perspectives on electrostatics and conformational motions in enzyme catalysis.

PubMed

Hanoian, Philip; Liu, C Tony; Hammes-Schiffer, Sharon; Benkovic, Stephen

2015-02-17

CONSPECTUS: Enzymes are essential for all living organisms, and their effectiveness as chemical catalysts has driven more than a half century of research seeking to understand the enormous rate enhancements they provide. Nevertheless, a complete understanding of the factors that govern the rate enhancements and selectivities of enzymes remains elusive, due to the extraordinary complexity and cooperativity that are the hallmarks of these biomolecules. We have used a combination of site-directed mutagenesis, pre-steady-state kinetics, X-ray crystallography, nuclear magnetic resonance (NMR), vibrational and fluorescence spectroscopies, resonance energy transfer, and computer simulations to study the implications of conformational motions and electrostatic interactions on enzyme catalysis in the enzyme dihydrofolate reductase (DHFR). We have demonstrated that modest equilibrium conformational changes are functionally related to the hydride transfer reaction. Results obtained for mutant DHFRs illustrated that reductions in hydride transfer rates are correlated with altered conformational motions, and analysis of the evolutionary history of DHFR indicated that mutations appear to have occurred to preserve both the hydride transfer rate and the associated conformational changes. More recent results suggested that differences in local electrostatic environments contribute to finely tuning the substrate pKa in the initial protonation step. Using a combination of primary and solvent kinetic isotope effects, we demonstrated that the reaction mechanism is consistent across a broad pH range, and computer simulations suggested that deprotonation of the active site Tyr100 may play a crucial role in substrate protonation at high pH. Site-specific incorporation of vibrational thiocyanate probes into the ecDHFR active site provided an experimental tool for interrogating these microenvironments and for investigating changes in electrostatics along the DHFR catalytic cycle. Complementary molecular dynamics simulations in conjunction with mixed quantum mechanical/molecular mechanical calculations accurately reproduced the vibrational frequency shifts in these probes and provided atomic-level insight into the residues influencing these changes. Our findings indicate that conformational and electrostatic changes are intimately related and functionally essential. This approach can be readily extended to the study of other enzyme systems to identify more general trends in the relationship between conformational fluctuations and electrostatic interactions. These results are relevant to researchers seeking to design novel enzymes as well as those seeking to develop therapeutic agents that function as enzyme inhibitors.

Perspectives on Electrostatics and Conformational Motions in Enzyme Catalysis

PubMed Central

2016-01-01

Conspectus Enzymes are essential for all living organisms, and their effectiveness as chemical catalysts has driven more than a half century of research seeking to understand the enormous rate enhancements they provide. Nevertheless, a complete understanding of the factors that govern the rate enhancements and selectivities of enzymes remains elusive, due to the extraordinary complexity and cooperativity that are the hallmarks of these biomolecules. We have used a combination of site-directed mutagenesis, pre-steady-state kinetics, X-ray crystallography, nuclear magnetic resonance (NMR), vibrational and fluorescence spectroscopies, resonance energy transfer, and computer simulations to study the implications of conformational motions and electrostatic interactions on enzyme catalysis in the enzyme dihydrofolate reductase (DHFR). We have demonstrated that modest equilibrium conformational changes are functionally related to the hydride transfer reaction. Results obtained for mutant DHFRs illustrated that reductions in hydride transfer rates are correlated with altered conformational motions, and analysis of the evolutionary history of DHFR indicated that mutations appear to have occurred to preserve both the hydride transfer rate and the associated conformational changes. More recent results suggested that differences in local electrostatic environments contribute to finely tuning the substrate pKa in the initial protonation step. Using a combination of primary and solvent kinetic isotope effects, we demonstrated that the reaction mechanism is consistent across a broad pH range, and computer simulations suggested that deprotonation of the active site Tyr100 may play a crucial role in substrate protonation at high pH. Site-specific incorporation of vibrational thiocyanate probes into the ecDHFR active site provided an experimental tool for interrogating these microenvironments and for investigating changes in electrostatics along the DHFR catalytic cycle. Complementary molecular dynamics simulations in conjunction with mixed quantum mechanical/molecular mechanical calculations accurately reproduced the vibrational frequency shifts in these probes and provided atomic-level insight into the residues influencing these changes. Our findings indicate that conformational and electrostatic changes are intimately related and functionally essential. This approach can be readily extended to the study of other enzyme systems to identify more general trends in the relationship between conformational fluctuations and electrostatic interactions. These results are relevant to researchers seeking to design novel enzymes as well as those seeking to develop therapeutic agents that function as enzyme inhibitors. PMID:25565178

Stigmatellin Probes the Electrostatic Potential in the QB Site of the Photosynthetic Reaction Center

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

Gerencsér, László; Boros, Bogáta; Derrien, Valerie

2015-01-01

The electrostatic potential in the secondary quinone (QB) binding site of the reaction center (RC) of the photosynthetic bacterium Rhodobacter sphaeroides determines the rate and free energy change (driving force) of electron transfer to QB. It is controlled by the ionization states of residues in a strongly interacting cluster around the QB site. Reduction of the QB induces change of the ionization states of residues and binding of protons from the bulk. Stigmatellin, an inhibitor of the mitochondrial and photosynthetic respiratory chain, has been proven to be a unique voltage probe of the QB binding pocket. It binds to themore » QB site with high affinity, and the pK value of its phenolic group monitors the local electrostatic potential with high sensitivity. Investigations with different types of detergent as a model system of isolated RC revealed that the pK of stigmatellin was controlled overwhelmingly by electrostatic and slightly by hydrophobic interactions. Measurements showed a high pK value (>11) of stigmatellin in the QB pocket of the dark-state wild-type RC, indicating substantial negative potential. When the local electrostatics of the QB site was modulated by a single mutation, L213Asp/Ala, or double mutations, L213Asp-L212Glu/Ala-Ala (AA), the pK of stigmatellin dropped to 7.5 and 7.4, respectively, which corresponds to a >210 mV increase in the electrostatic potential relative to the wild-type RC. This significant pK drop (DpK > 3.5) decreased dramatically to (DpK > 0.75) in the RC of the compensatory mutant (AAþM44Asn/AAþM44Asp). Our results indicate that the L213Asp is the most important actor in the control of the electrostatic potential in the QB site of the dark-state wild-type RC, in good accordance with conclusions of former studies using theoretical calculations or light-induced charge recombination assay.« less

Determination of the Influence of Electric Fields upon the Densification of Ionic Ceramics

DTIC Science & Technology

2017-07-21

and assisting the development of new techniques to expose nanoparticles to non -contacting electrostatic fields at temperatures as high as 900...through TEM imaging, and assisting the development of new techniques to expose nanoparticles to non -contacting electrostatic fields at temperatures as...during flash sintering lead to non -homogeneous microstructures. We expect that therefore physical properties may be inhomogeneous depending local

The Robin Hood method - A novel numerical method for electrostatic problems based on a non-local charge transfer

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

Lazic, Predrag; Stefancic, Hrvoje; Abraham, Hrvoje

2006-03-20

We introduce a novel numerical method, named the Robin Hood method, of solving electrostatic problems. The approach of the method is closest to the boundary element methods, although significant conceptual differences exist with respect to this class of methods. The method achieves equipotentiality of conducting surfaces by iterative non-local charge transfer. For each of the conducting surfaces, non-local charge transfers are performed between surface elements, which differ the most from the targeted equipotentiality of the surface. The method is tested against analytical solutions and its wide range of application is demonstrated. The method has appealing technical characteristics. For the problemmore » with N surface elements, the computational complexity of the method essentially scales with N {sup {alpha}}, where {alpha} < 2, the required computer memory scales with N, while the error of the potential decreases exponentially with the number of iterations for many orders of magnitude of the error, without the presence of the Critical Slowing Down. The Robin Hood method could prove useful in other classical or even quantum problems. Some future development ideas for possible applications outside electrostatics are addressed.« less

Self-consistent treatment of the local dielectric permittivity and electrostatic potential in solution for polarizable macromolecular force fields.

PubMed

Hassan, Sergio A

2012-08-21

A self-consistent method is presented for the calculation of the local dielectric permittivity and electrostatic potential generated by a solute of arbitrary shape and charge distribution in a polar and polarizable liquid. The structure and dynamics behavior of the liquid at the solute/liquid interface determine the spatial variations of the density and the dielectric response. Emphasis here is on the treatment of the interface. The method is an extension of conventional methods used in continuum protein electrostatics, and can be used to estimate changes in the static dielectric response of the liquid as it adapts to charge redistribution within the solute. This is most relevant in the context of polarizable force fields, during electron structure optimization in quantum chemical calculations, or upon charge transfer. The method is computationally efficient and well suited for code parallelization, and can be used for on-the-fly calculations of the local permittivity in dynamics simulations of systems with large and heterogeneous charge distributions, such as proteins, nucleic acids, and polyelectrolytes. Numerical calculation of the system free energy is discussed for the general case of a liquid with field-dependent dielectric response.

Self-consistent treatment of the local dielectric permittivity and electrostatic potential in solution for polarizable macromolecular force fields

NASA Astrophysics Data System (ADS)

Hassan, Sergio A.

2012-08-01

A self-consistent method is presented for the calculation of the local dielectric permittivity and electrostatic potential generated by a solute of arbitrary shape and charge distribution in a polar and polarizable liquid. The structure and dynamics behavior of the liquid at the solute/liquid interface determine the spatial variations of the density and the dielectric response. Emphasis here is on the treatment of the interface. The method is an extension of conventional methods used in continuum protein electrostatics, and can be used to estimate changes in the static dielectric response of the liquid as it adapts to charge redistribution within the solute. This is most relevant in the context of polarizable force fields, during electron structure optimization in quantum chemical calculations, or upon charge transfer. The method is computationally efficient and well suited for code parallelization, and can be used for on-the-fly calculations of the local permittivity in dynamics simulations of systems with large and heterogeneous charge distributions, such as proteins, nucleic acids, and polyelectrolytes. Numerical calculation of the system free energy is discussed for the general case of a liquid with field-dependent dielectric response.

Self-consistent treatment of the local dielectric permittivity and electrostatic potential in solution for polarizable macromolecular force fields

PubMed Central

Hassan, Sergio A.

2012-01-01

A self-consistent method is presented for the calculation of the local dielectric permittivity and electrostatic potential generated by a solute of arbitrary shape and charge distribution in a polar and polarizable liquid. The structure and dynamics behavior of the liquid at the solute/liquid interface determine the spatial variations of the density and the dielectric response. Emphasis here is on the treatment of the interface. The method is an extension of conventional methods used in continuum protein electrostatics, and can be used to estimate changes in the static dielectric response of the liquid as it adapts to charge redistribution within the solute. This is most relevant in the context of polarizable force fields, during electron structure optimization in quantum chemical calculations, or upon charge transfer. The method is computationally efficient and well suited for code parallelization, and can be used for on-the-fly calculations of the local permittivity in dynamics simulations of systems with large and heterogeneous charge distributions, such as proteins, nucleic acids, and polyelectrolytes. Numerical calculation of the system free energy is discussed for the general case of a liquid with field-dependent dielectric response. PMID:22920098

New Distributed Multipole Methods for Accurate Electrostatics for Large-Scale Biomolecular Simultations

NASA Astrophysics Data System (ADS)

Sagui, Celeste

2006-03-01

An accurate and numerically efficient treatment of electrostatics is essential for biomolecular simulations, as this stabilizes much of the delicate 3-d structure associated with biomolecules. Currently, force fields such as AMBER and CHARMM assign ``partial charges'' to every atom in a simulation in order to model the interatomic electrostatic forces, so that the calculation of the electrostatics rapidly becomes the computational bottleneck in large-scale simulations. There are two main issues associated with the current treatment of classical electrostatics: (i) how does one eliminate the artifacts associated with the point-charges (e.g., the underdetermined nature of the current RESP fitting procedure for large, flexible molecules) used in the force fields in a physically meaningful way? (ii) how does one efficiently simulate the very costly long-range electrostatic interactions? Recently, we have dealt with both of these challenges as follows. In order to improve the description of the molecular electrostatic potentials (MEPs), a new distributed multipole analysis based on localized functions -- Wannier, Boys, and Edminston-Ruedenberg -- was introduced, which allows for a first principles calculation of the partial charges and multipoles. Through a suitable generalization of the particle mesh Ewald (PME) and multigrid method, one can treat electrostatic multipoles all the way to hexadecapoles all without prohibitive extra costs. The importance of these methods for large-scale simulations will be discussed, and examplified by simulations from polarizable DNA models.

Electrostatic ``bounce'' instability in a magnetotail configuration

NASA Astrophysics Data System (ADS)

Fruit, G.; Louarn, P.; Tur, A.

2013-02-01

To understand the possible destabilization of two-dimensional current sheets, a kinetic model is proposed to describe the resonant interaction between electrostatic modes and trapped particles that bounce within the sheet. This work follows the initial investigation by Tur et al. [Phys. Plasmas 17, 102905 (2010)] that is revised and extended. Using a quasi-parabolic equilibrium state, the linearized gyro-kinetic Vlasov equation is solved for electrostatic fluctuations with period of the order of the electron bounce period. Using an appropriated Fourier expansion of the particle motion along the magnetic field, the complete time integration of the non-local perturbed distribution functions is performed. The dispersion relation for electrostatic modes is then obtained through the quasineutrality condition. It is found that strongly unstable electrostatic modes may develop provided that the current sheet is moderately stretched and, more important, that the proportion of passing particle remains small (less than typically 10%). This strong but finely tuned instability may offer opportunities to explain features of magnetospheric substorms.

Comparison of intense electrostatic waves near f/sub UHR/ with linear instability theory

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

Kurth, W.S.; Frank, L.A.; Gurnett, D.A.

1979-06-01

Intense electrostatic waves beyond the plasmapause have recently been identified at frequencies near the upper hybrid resonance frequency. In addition, the waves occur within a band at an odd, half-harmonic of the local electron gyrofrequency. These bands of electrostatic turbulence are among the most intense waves detected within the earth's magnetosphere. Measurements obtained with the ISEE 1 plasma wave receiver show that the intense waves appear to be intensifications of an electrostatic cyclotron harmonic band near the upper hybrid resonance frequency. A straightforward explanation of intense waves at the upper hybrid resonance frequency exists in the electrostatic multi-cyclotron emission theory.more » For a broad range of plasma parameters nonconvective instability or large spatial growth rates occur within the cyclotron band encompassing the cold upper hybrid frequency. Comparison of spatial growth rate spectra with measured wave spectra shows that there is excellent qualitative agreement between the linear theory and the observed wave characteristics.« less

Development of Electrostatically Clean Solar Array Panels

NASA Technical Reports Server (NTRS)

Stern, Theodore G.

2000-01-01

Certain missions require Electrostatically Clean Solar Array (ECSA) panels to establish a favorable environment for the operation of sensitive scientific instruments. The objective of this program was to demonstrate the feasibility of an ECSA panel that minimizes panel surface potential below 100mV in LEO and GEO charged particle environments, prevents exposure of solar cell voltage and panel insulating surfaces to the ambient environment, and provides an equipotential, grounded structure surrounding the entire panel. An ECSA panel design was developed that uses a Front Side Aperture-Shield (FSA) that covers all inter-cell areas with a single graphite composite laminate, composite edge clips for connecting the FSA to the panel substrate, and built-in tabs that interconnect the FSA to conductive coated coverglasses using a conductive adhesive. Analysis indicated the ability of the design to meet the ECSA requirements. Qualification coupons and a 0.5m x 0.5m prototype panel were fabricated and tested for photovoltaic performance and electrical grounding before and after exposure to acoustic and thermal cycling environments. The results show the feasibility of achieving electrostatic cleanliness with a small penalty in mass, photovoltaic performance and cost, with a design is structurally robust and compatible with a wide range of current solar panel technologies.

Evaluation of performance of footwear and flooring systems in combination with personnel using voltage probability analysis

NASA Astrophysics Data System (ADS)

Smallwood, Jeremy; Swenson, David E.

2011-06-01

Evaluation of electrostatic performance of footwear and flooring in combination is necessary in applications such as electrostatic discharge (ESD) control in electronics manufacture, evaluation of equipment for avoidance of factory process electrostatic ignition risks and avoidance of electrostatic shocks to personnel in working environments. Typical standards use a walking test in which the voltage produced on a subject is evaluated by identification and measurement of the magnitude of the 5 highest "peaks" and "valleys" of the recorded voltage waveform. This method does not lend itself to effective analysis of the risk that the voltage will exceed a hazard threshold. This paper shows the advantages of voltage probability analysis and recommends that the method is adopted for use in future standards.

Molecular origins of osmotic second virial coefficients of proteins.

PubMed Central

Neal, B L; Asthagiri, D; Lenhoff, A M

1998-01-01

The thermodynamic properties of protein solutions are determined by the molecular interactions involving both solvent and solute molecules. A quantitative understanding of the relationship would facilitate more systematic procedures for manipulating the properties in a process environment. In this work the molecular basis for the osmotic second virial coefficient, B22, is studied; osmotic effects are critical in membrane transport, and the value of B22 has also been shown to correlate with protein crystallization behavior. The calculations here account for steric, electrostatic, and short-range interactions, with the structural and functional anisotropy of the protein molecules explicitly accounted for. The orientational dependence of the protein interactions is seen to have a pronounced effect on the calculations; in particular, the relatively few protein-protein configurations in which the apposing surfaces display geometric complementarity contribute disproportionately strongly to B22. The importance of electrostatic interactions is also amplified in these high-complementarity configurations. The significance of molecular recognition in determining B22 can explain the correlation with crystallization behavior, and it suggests that alteration of local molecular geometry can help in manipulating protein solution behavior. The results also have implications for the role of protein interactions in biological self-organization. PMID:9788942

Communication: Nanoscale electrostatic theory of epistructural fields at the protein-water interface

NASA Astrophysics Data System (ADS)

Fernández, Ariel

2012-12-01

Nanoscale solvent confinement at the protein-water interface promotes dipole orientations that are not aligned with the internal electrostatic field of a protein, yielding what we term epistructural polarization. To quantify this effect, an equation is derived from first principles relating epistructural polarization with the magnitude of local distortions in water coordination causative of interfacial tension. The equation defines a nanoscale electrostatic model of water and enables an estimation of protein denaturation free energies and the inference of hot spots for protein associations. The theoretical results are validated vis-à-vis calorimetric data, revealing the destabilizing effect of epistructural polarization and its molecular origin.

Communication: Nanoscale electrostatic theory of epistructural fields at the protein-water interface.

PubMed

Fernández, Ariel

2012-12-21

Nanoscale solvent confinement at the protein-water interface promotes dipole orientations that are not aligned with the internal electrostatic field of a protein, yielding what we term epistructural polarization. To quantify this effect, an equation is derived from first principles relating epistructural polarization with the magnitude of local distortions in water coordination causative of interfacial tension. The equation defines a nanoscale electrostatic model of water and enables an estimation of protein denaturation free energies and the inference of hot spots for protein associations. The theoretical results are validated vis-à-vis calorimetric data, revealing the destabilizing effect of epistructural polarization and its molecular origin.

An electrostatic mechanism for Ca2+-mediated regulation of gap junction channels

PubMed Central

Bennett, Brad C.; Purdy, Michael D.; Baker, Kent A.; Acharya, Chayan; McIntire, William E.; Stevens, Raymond C.; Zhang, Qinghai; Harris, Andrew L.; Abagyan, Ruben; Yeager, Mark

2016-01-01

Gap junction channels mediate intercellular signalling that is crucial in tissue development, homeostasis and pathologic states such as cardiac arrhythmias, cancer and trauma. To explore the mechanism by which Ca2+ blocks intercellular communication during tissue injury, we determined the X-ray crystal structures of the human Cx26 gap junction channel with and without bound Ca2+. The two structures were nearly identical, ruling out both a large-scale structural change and a local steric constriction of the pore. Ca2+ coordination sites reside at the interfaces between adjacent subunits, near the entrance to the extracellular gap, where local, side chain conformational rearrangements enable Ca2+chelation. Computational analysis revealed that Ca2+-binding generates a positive electrostatic barrier that substantially inhibits permeation of cations such as K+ into the pore. Our results provide structural evidence for a unique mechanism of channel regulation: ionic conduction block via an electrostatic barrier rather than steric occlusion of the channel pore. PMID:26753910

Effect of cholesterol on electrostatics in lipid-protein films of a pulmonary surfactant.

PubMed

Finot, Eric; Leonenko, Yuri; Moores, Brad; Eng, Lukas; Amrein, Matthias; Leonenko, Zoya

2010-02-02

We report the changes in the electrical properties of the lipid-protein film of pulmonary surfactant produced by excess cholesterol. Pulmonary surfactant (PS) is a complex lipid-protein mixture that forms a molecular film at the interface of the lung's epithelia. The defined molecular arrangement of the lipids and proteins of the surfactant film gives rise to the locally highly variable electrical surface potential of the interface, which becomes considerably altered in the presence of cholesterol. With frequency modulation Kelvin probe force microscopy (FM-KPFM) and force measurements, complemented by theoretical analysis, we showed that excess cholesterol significantly changes the electric field around a PS film because of the presence of nanometer-sized electrostatic domains and affects the electrostatic interaction of an AFM probe with a PS film. These changes in the local electrical field would greatly alter the interaction of the surfactant film with charged species and would immediately impact the manner in which inhaled (often charged) airborne nanoparticles and fibers might interact with the lung interface.

Diminish electrostatic in piezoresponse force microscopy through longer or ultra-stiff tips

NASA Astrophysics Data System (ADS)

Gomez, A.; Puig, T.; Obradors, X.

2018-05-01

Piezoresponse Force Microscopy is a powerful but delicate nanoscale technique that measures the electromechanical response resulting from the application of a highly localized electric field. Though mechanical response is normally due to piezoelectricity, other physical phenomena, especially electrostatic interaction, can contribute to the signal read. We address this problematic through the use of longer ultra-stiff probes providing state of the art sensitivity, with the lowest electrostatic interaction and avoiding working in high frequency regime. In order to find this solution we develop a theoretical description addressing the effects of electrostatic contributions in the total cantilever vibration and its quantification for different setups. The theory is subsequently tested in a Periodically Poled Lithium Niobate (PPLN) crystal, a sample with well-defined 0° and 180° domains, using different commercial available conductive tips. We employ the theoretical description to compare the electrostatic contribution effects into the total phase recorded. Through experimental data our description is corroborated for each of the tested commercially available probes. We propose that a larger probe length can be a solution to avoid electrostatic forces, so the cantilever-sample electrostatic interaction is reduced. Our proposed solution has great implications into avoiding artifacts while studying soft biological samples, multiferroic oxides, and thin film ferroelectric materials.

Charge-dependent non-bonded interaction methods for use in quantum mechanical modeling of condensed phase reactions

NASA Astrophysics Data System (ADS)

Kuechler, Erich R.

Molecular modeling and computer simulation techniques can provide detailed insight into biochemical phenomena. This dissertation describes the development, implementation and parameterization of two methods for the accurate modeling of chemical reactions in aqueous environments, with a concerted scientific effort towards the inclusion of charge-dependent non-bonded non-electrostatic interactions into currently used computational frameworks. The first of these models, QXD, modifies interactions in a hybrid quantum mechanical/molecular (QM/MM) mechanical framework to overcome the current limitations of 'atom typing' QM atoms; an inaccurate and non-intuitive practice for chemically active species as these static atom types are dictated by the local bonding and electrostatic environment of the atoms they represent, which will change over the course of the simulation. The efficacy QXD model is demonstrated using a specific reaction parameterization (SRP) of the Austin Model 1 (AM1) Hamiltonian by simultaneously capturing the reaction barrier for chloride ion attack on methylchloride in solution and the solvation free energies of a series of compounds including the reagents of the reaction. The second, VRSCOSMO, is an implicit solvation model for use with the DFTB3/3OB Hamiltonian for biochemical reactions; allowing for accurate modeling of ionic compound solvation properties while overcoming the discontinuous nature of conventional PCM models when chemical reaction coordinates. The VRSCOSMO model is shown to accurately model the solvation properties of over 200 chemical compounds while also providing smooth, continuous reaction surfaces for a series of biologically motivated phosphoryl transesterification reactions. Both of these methods incorporate charge-dependent behavior into the non-bonded interactions variationally, allowing the 'size' of atoms to change in meaningful ways with respect to changes in local charge state, as to provide an accurate, predictive and transferable models for the interactions between the quantum mechanical system and their solvated surroundings.

A Paramagnetic Molecular Voltmeter

PubMed Central

Surek, Jack T.; Thomas, David D.

2008-01-01

We have developed a general electron paramagnetic resonance (EPR) method to measure electrostatic potential at spin labels on proteins to millivolt accuracy. Electrostatic potential is fundamental to energy-transducing proteins like myosin, because molecular energy storage and retrieval is primarily electrostatic. Quantitative analysis of protein electrostatics demands a site-specific spectroscopic method sensitive to millivolt changes. Previous electrostatic potential studies on macromolecules fell short in sensitivity, accuracy and/or specificity. Our approach uses fast-relaxing charged and neutral paramagnetic relaxation agents (PRAs) to increase nitroxide spin label relaxation rate solely through collisional spin exchange. These PRAs were calibrated in experiments on small nitroxides of known structure and charge to account for differences in their relaxation efficiency. Nitroxide longitudinal (R1) and transverse (R2) relaxation rates were separated by applying lineshape analysis to progressive saturation spectra. The ratio of measured R1 increases for each pair of charged and neutral PRAs measures the shift in local PRA concentration due to electrostatic potential. Voltage at the spin label is then calculated using the Boltzmann equation. Measured voltages for two small charged nitroxides agree with Debye-Hückel calculations. Voltage for spin-labeled myosin fragment S1 also agrees with calculation based on the pK shift of the reacted cysteine. PMID:17964835

An Electrostatic Precipitator System for the Martian Environment

NASA Technical Reports Server (NTRS)

Calle, C. I.; Mackey, P. J.; Hogue, M. D.; Johansen, M. R.; Phillips, J. R., III; Clements, J. S.

2012-01-01

Human exploration missions to Mars will require the development of technologies for the utilization of the planet's own resources for the production of commodities. However, the Martian atmosphere contains large amounts of dust. The extraction of commodities from this atmosphere requires prior removal of this dust. We report on our development of an electrostatic precipitator able to collect Martian simulated dust particles in atmospheric conditions approaching those of Mars. Extensive experiments with an initial prototype in a simulated Martian atmosphere showed efficiencies of 99%. The design of a second prototype with aerosolized Martian simulated dust in a flow-through is described. Keywords: Space applications, electrostatic precipitator, particle control, particle charging

Quantum Chemical Topology: Knowledgeable atoms in peptides

NASA Astrophysics Data System (ADS)

Popelier, Paul L. A.

2012-06-01

The need to improve atomistic biomolecular force fields remains acute. Fortunately, the abundance of contemporary computing power enables an overhaul of the architecture of current force fields, which typically base their electrostatics on fixed atomic partial charges. We discuss the principles behind the electrostatics of a more realistic force field under construction, called QCTFF. At the heart of QCTFF lies the so-called topological atom, which is a malleable box, whose shape and electrostatics changes in response to a changing environment. This response is captured by a machine learning method called Kriging. Kriging directly predicts each multipole moment of a given atom (i.e. the output) from the coordinates of the nuclei surrounding this atom (i.e. the input). This procedure yields accurate interatomic electrostatic energies, which form the basis for future-proof progress in force field design.

A curved electrode electrostatic actuator designed for large displacement and force in an underwater environment

NASA Astrophysics Data System (ADS)

Preetham, B. S.; Lake, Melinda A.; Hoelzle, David J.

2017-09-01

There is a need for the development of large displacement (O (10-6) m) and force (O (10-6) N) electrostatic actuators with low actuation voltages (<  ±8 V) for underwater bio-MEMS applications. In this paper, we present the design, fabrication, and characterization of a curved electrode electrostatic actuator in a clamped-clamped beam configuration meant to operate in an underwater environment. Our curved electrode actuator is unique in that it operates in a stable manner past the pull-in instability. Models based on the Rayleigh-Ritz method accurately predict the onset of static instability and the displacement versus voltage function, as validated by quasistatic experiments. We demonstrate that the actuator is capable of achieving a large peak-to-peak displacement of 19.5 µm and force of 43 µN for a low actuation voltage of less than  ±8 V and is thus appropriate for underwater bio-MEMS applications.

A Modified Electrostatic Adsorption Apparatus for Latent Fingerprint Development on Unfired Cartridge Cases.

PubMed

Xu, Jingyang; Zhang, Ziyuan; Zheng, Xiaochun; Bond, John W

2017-05-01

Visualization of latent fingerprints on metallic surfaces by the method of applying electrostatic charging and adsorption is considered as a promising chemical-free method, which has the merit of nondestruction, and is considered to be effective for some difficult situations such as aged fingerprint deposits or those exposed to environmental extremes. In fact, a portable electrostatic generator can be easily accessible in a local forensic technology laboratory, which is already widely used in the visualization of footwear impressions. In this study, a modified version of this electrostatic apparatus is proposed for latent fingerprint development and has shown great potential in visualizing fingerprints on metallic surfaces such as cartridge cases. Results indicate that this experimental arrangement can successfully develop aged latent fingerprints on metal surfaces, and we demonstrate its effectiveness compared with existing conventional fingerprint recovery methods. © 2016 American Academy of Forensic Sciences.

Electrostatic steering and ionic tethering in enzyme-ligand binding: insights from simulations.

PubMed

Wade, R C; Gabdoulline, R R; Lüdemann, S K; Lounnas, V

1998-05-26

To bind at an enzyme's active site, a ligand must diffuse or be transported to the enzyme's surface, and, if the binding site is buried, the ligand must diffuse through the protein to reach it. Although the driving force for ligand binding is often ascribed to the hydrophobic effect, electrostatic interactions also influence the binding process of both charged and nonpolar ligands. First, electrostatic steering of charged substrates into enzyme active sites is discussed. This is of particular relevance for diffusion-influenced enzymes. By comparing the results of Brownian dynamics simulations and electrostatic potential similarity analysis for triose-phosphate isomerases, superoxide dismutases, and beta-lactamases from different species, we identify the conserved features responsible for the electrostatic substrate-steering fields. The conserved potentials are localized at the active sites and are the primary determinants of the bimolecular association rates. Then we focus on a more subtle effect, which we will refer to as "ionic tethering." We explore, by means of molecular and Brownian dynamics simulations and electrostatic continuum calculations, how salt links can act as tethers between structural elements of an enzyme that undergo conformational change upon substrate binding, and thereby regulate or modulate substrate binding. This is illustrated for the lipase and cytochrome P450 enzymes. Ionic tethering can provide a control mechanism for substrate binding that is sensitive to the electrostatic properties of the enzyme's surroundings even when the substrate is nonpolar.

Damping control of micromachined lowpass mechanical vibration isolation filters using electrostatic actuation with electronic signal processing

NASA Astrophysics Data System (ADS)

Dean, Robert; Flowers, George; Sanders, Nicole; MacAllister, Ken; Horvath, Roland; Hodel, A. S.; Johnson, Wayne; Kranz, Michael; Whitley, Michael

2005-05-01

Some harsh environments, such as those encountered by aerospace vehicles and various types of industrial machinery, contain high frequency/amplitude mechanical vibrations. Unfortunately, some very useful components are sensitive to these high frequency mechanical vibrations. Examples include MEMS gyroscopes and resonators, oscillators and some micro optics. Exposure of these components to high frequency mechanical vibrations present in the operating environment can result in problems ranging from an increased noise floor to component failure. Passive micromachined silicon lowpass filter structures (spring-mass-damper) have been demonstrated in recent years. However, the performance of these filter structures is typically limited by low damping (especially if operated in near-vacuum environments) and a lack of tunability after fabrication. Active filter topologies, such as piezoelectric, electrostrictive-polymer-film and SMA have also been investigated in recent years. Electrostatic actuators, however, are utilized in many micromachined silicon devices to generate mechanical motion. They offer a number of advantages, including low power, fast response time, compatibility with silicon micromachining, capacitive position measurement and relative simplicity of fabrication. This paper presents an approach for realizing active micromachined mechanical lowpass vibration isolation filters by integrating an electrostatic actuator with the micromachined passive filter structure to realize an active mechanical lowpass filter. Although the electrostatic actuator can be used to adjust the filter resonant frequency, the primary application is for increasing the damping to an acceptable level. The physical size of these active filters is suitable for use in or as packaging for sensitive electronic and MEMS devices, such as MEMS vibratory gyroscope chips.

Kinesin motor protein as an electrostatic ratchet machine

NASA Astrophysics Data System (ADS)

Tsironis, George; Ciudad, Aleix; Sancho, Jose Maria

2008-03-01

Kinesin and related motor proteins utilize ATP fuel to propel themselves along the external surface of microtubules in a processive and directional fashion. We show that the observed step-like motion is possible through time varying charge distributions furnished by the ATP hydrolysis circle while the static charge configuration on the microtuble provides the guide for motion. Thus, while the chemical hydrolysis energy induces appropriate local conformational changes, the motor translational energy is fundamentally electrostatic. Numerical simulations of the mechanical equations of motion show that processivity and directionality are direct consequences of the ATP-dependent electrostatic interaction between the different charge distributions of kinesin and microtubule. Treating proterins as continuous dielectric media and using a Green's function formalism we find analytical expressions for the electrostatic energy in the vicinity of the protein surfaces. We calculate the Bjerrum length in the interior of the protein and analyze its dependence on the charge proximity to the protein interface. We apply these results to kinesin and estimate the pure electrostatic ATP-ADP interaction to be larger than 2k T.

Coherent generation of the auroral kilometric radiation by nonlinear beatings between electrostatic waves

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

Pellat, R.; Roux, A.

1979-09-01

The propagation of electrostatic plasma waves in an inhomogeneous and magnetized plasma is studied analytically. These waves, which are driven unstable by auroral beams of electrons, are shown to suffer a further geometrical amplification while they propagate toward cut-off. Simultaneously their group velocities tend to be aligned with the geomagnetic field. Then it is shown that the electrostatic energy tends to accumulate at or near ..omega../sub L/H and ..omega../sub U/H, the local lower and upper hybrid frequencies. Due to this process, large amplitude electrostatic waves with very narrow spectra should be observed near these frequencies at any place along themore » auroral field lines where intense beam driven instability takes place. These intense quasi-monochromatic electrostatic waves are then shown to give rise by a coherent nonlinear three wave process to an intense electromagnetic radiation. Provided that the ratio ..omega../sub p/e/..omega../sub c/e tends to be smaller than unity, it is shown that the most intense radiation should be observed at 2..omega../sub U/H in the extraordinary mode.« less

Protein Frustratometer 2: a tool to localize energetic frustration in protein molecules, now with electrostatics.

PubMed

Parra, R Gonzalo; Schafer, Nicholas P; Radusky, Leandro G; Tsai, Min-Yeh; Guzovsky, A Brenda; Wolynes, Peter G; Ferreiro, Diego U

2016-07-08

The protein frustratometer is an energy landscape theory-inspired algorithm that aims at localizing and quantifying the energetic frustration present in protein molecules. Frustration is a useful concept for analyzing proteins' biological behavior. It compares the energy distributions of the native state with respect to structural decoys. The network of minimally frustrated interactions encompasses the folding core of the molecule. Sites of high local frustration often correlate with functional regions such as binding sites and regions involved in allosteric transitions. We present here an upgraded version of a webserver that measures local frustration. The new implementation that allows the inclusion of electrostatic energy terms, important to the interactions with nucleic acids, is significantly faster than the previous version enabling the analysis of large macromolecular complexes within a user-friendly interface. The webserver is freely available at URL: http://frustratometer.qb.fcen.uba.ar. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

Determination of Ion Atmosphere Effects on the Nucleic Acid Electrostatic Potential and Ligand Association Using AH+·C Wobble Formation in Double-Stranded DNA

PubMed Central

2017-01-01

The high charge density of nucleic acids and resulting ion atmosphere profoundly influence the conformational landscape of RNA and DNA and their association with small molecules and proteins. Electrostatic theories have been applied to quantitatively model the electrostatic potential surrounding nucleic acids and the effects of the surrounding ion atmosphere, but experimental measures of the potential and tests of these models have often been complicated by conformational changes and multisite binding equilibria, among other factors. We sought a simple system to further test the basic predictions from electrostatics theory and to measure the energetic consequences of the nucleic acid electrostatic field. We turned to a DNA system developed by Bevilacqua and co-workers that involves a proton as a ligand whose binding is accompanied by formation of an internal AH+·C wobble pair [Siegfried, N. A., et al. Biochemistry, 2010, 49, 3225]. Consistent with predictions from polyelectrolyte models, we observed logarithmic dependences of proton affinity versus salt concentration of −0.96 ± 0.03 and −0.52 ± 0.01 with monovalent and divalent cations, respectively, and these results help clarify prior results that appeared to conflict with these fundamental models. Strikingly, quantitation of the ion atmosphere content indicates that divalent cations are preferentially lost over monovalent cations upon A·C protonation, providing experimental indication of the preferential localization of more highly charged cations to the inner shell of the ion atmosphere. The internal AH+·C wobble system further allowed us to parse energetic contributions and extract estimates for the electrostatic potential at the position of protonation. The results give a potential near the DNA surface at 20 mM Mg2+ that is much less substantial than at 20 mM K+ (−120 mV vs −210 mV). These values and difference are similar to predictions from theory, and the potential is substantially reduced at higher salt, also as predicted; however, even at 1 M K+ the potential remains substantial, counter to common assumptions. The A·C protonation module allows extraction of new properties of the ion atmosphere and provides an electrostatic meter that will allow local electrostatic potential and energetics to be measured within nucleic acids and their complexes with proteins. PMID:28489947

Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning

NASA Astrophysics Data System (ADS)

Bereau, Tristan; DiStasio, Robert A.; Tkatchenko, Alexandre; von Lilienfeld, O. Anatole

2018-06-01

Classical intermolecular potentials typically require an extensive parametrization procedure for any new compound considered. To do away with prior parametrization, we propose a combination of physics-based potentials with machine learning (ML), coined IPML, which is transferable across small neutral organic and biologically relevant molecules. ML models provide on-the-fly predictions for environment-dependent local atomic properties: electrostatic multipole coefficients (significant error reduction compared to previously reported), the population and decay rate of valence atomic densities, and polarizabilities across conformations and chemical compositions of H, C, N, and O atoms. These parameters enable accurate calculations of intermolecular contributions—electrostatics, charge penetration, repulsion, induction/polarization, and many-body dispersion. Unlike other potentials, this model is transferable in its ability to handle new molecules and conformations without explicit prior parametrization: All local atomic properties are predicted from ML, leaving only eight global parameters—optimized once and for all across compounds. We validate IPML on various gas-phase dimers at and away from equilibrium separation, where we obtain mean absolute errors between 0.4 and 0.7 kcal/mol for several chemically and conformationally diverse datasets representative of non-covalent interactions in biologically relevant molecules. We further focus on hydrogen-bonded complexes—essential but challenging due to their directional nature—where datasets of DNA base pairs and amino acids yield an extremely encouraging 1.4 kcal/mol error. Finally, and as a first look, we consider IPML for denser systems: water clusters, supramolecular host-guest complexes, and the benzene crystal.

Electrostatic orientation of the electron-transfer complex between plastocyanin and cytochrome c.

PubMed

Roberts, V A; Freeman, H C; Olson, A J; Tainer, J A; Getzoff, E D

1991-07-15

To understand the specificity and efficiency of protein-protein interactions promoting electron transfer, we evaluated the role of electrostatic forces in precollision orientation by the development of two new methods, computer graphics alignment of protein electrostatic fields and a systematic orientational search of intermolecular electrostatic energies for two proteins at present separation distances. We applied these methods to the plastocyanin/cytochrome c interaction, which is faster than random collision, but too slow for study by molecular dynamics techniques. Significant electrostatic potentials were concentrated on one-fourth (969 A2) of the plastocyanin surface, with the greatest negative potential centered on the Tyr-83 hydroxyl within the acidic patch, and on one-eighth (632 A2) of the cytochrome c surface, with the greatest positive potential centered near the exposed heme edge. Coherent electrostatic fields occurred only over these regions, suggesting that local, rather than global, charge complementarity controls productive recognition. The three energetically favored families of pre-collision orientations all directed the positive region surrounding the heme edge of cytochrome c toward the acidic patch of plastocyanin but differed in heme plane orientation. Analysis of electrostatic fields, electrostatic energies of precollision orientations with 12 and 6 A separation distances, and surface topographies suggested that the favored orientations should converge to productive complexes promoting a single electron-transfer pathway from the cytochrome c heme edge to Tyr-83 of plastocyanin. Direct interactions of the exposed Cu ligand in plastocyanin with the cytochrome c heme edge are not unfavorable sterically or electrostatically but should occur no faster than randomly, indicating that this is not the primary pathway for electron transfer.

Electromagnetic Waves and Bursty Electron Acceleration: Implications from Freja

NASA Technical Reports Server (NTRS)

Andersson, Laila; Ivchenko, N.; Wahlund, J.-E.; Clemmons, J.; Gustavsson, B.; Eliasson, L.

2000-01-01

Dispersive Alfven wave activity is identified in four dayside auroral oval events measured by the Freja satellite. The events are characterized by ion injection, bursty electron precipitation below about I keV, transverse ion heating and broadband extremely low frequency (ELF) emissions below the lower hybrid cutoff frequency (a few kHz). The broadband emissions are observed to become more electrostatic towards higher frequencies. Large-scale density depletions/cavities, as determined by the Langmuir probe measurements, and strong electrostatic emissions are often observed simultaneously. A correlation study has been carried out between the E- and B-field fluctuations below 64 Hz (the dc instrument's upper threshold) and the characteristics of the precipitating electrons. This study revealed that the energization of electrons is indeed related to the broadband ELF emissions and that the electrostatic component plays a predominant role during very active magnetospheric conditions. Furthermore, the effect of the ELF electromagnetic emissions on the larger scale field-aligned current systems has been investigated, and it is found that such an effect cannot be detected. Instead, the Alfvenic activity creates a local region of field-aligned currents. It is suggested that dispersive Alfven waves set up these local field-aligned current regions and in turn trigger more electrostatic emissions during certain conditions. In these regions ions are transversely heated, and large-scale density depletions/cavities may be created during especially active periods.

Energy decomposition analysis for exciplexes using absolutely localized molecular orbitals

NASA Astrophysics Data System (ADS)

Ge, Qinghui; Mao, Yuezhi; Head-Gordon, Martin

2018-02-01

An energy decomposition analysis (EDA) scheme is developed for understanding the intermolecular interaction involving molecules in their excited states. The EDA utilizes absolutely localized molecular orbitals to define intermediate states and is compatible with excited state methods based on linear response theory such as configuration interaction singles and time-dependent density functional theory. The shift in excitation energy when an excited molecule interacts with the environment is decomposed into frozen, polarization, and charge transfer contributions, and the frozen term can be further separated into Pauli repulsion and electrostatics. These terms can be added to their counterparts obtained from the ground state EDA to form a decomposition of the total interaction energy. The EDA scheme is applied to study a variety of systems, including some model systems to demonstrate the correct behavior of all the proposed energy components as well as more realistic systems such as hydrogen-bonding complexes (e.g., formamide-water, pyridine/pyrimidine-water) and halide (F-, Cl-)-water clusters that involve charge-transfer-to-solvent excitations.

Low power interface IC's for electrostatic energy harvesting applications

NASA Astrophysics Data System (ADS)

Kempitiya, Asantha

The application of wireless distributed micro-sensor systems ranges from equipment diagnostic and control to real time structural and biomedical monitoring. A major obstacle in developing autonomous micro-sensor networks is the need for local electric power supply, since using a battery is often not a viable solution. This void has sparked significant interest in micro-scale power generators based on electrostatic, piezoelectric and electromagnetic energy conversion that can scavenge ambient energy from the environment. In comparison to existing energy harvesting techniques, electrostatic-based power generation is attractive as it can be integrated using mainstream silicon technologies while providing higher power densities through miniaturization. However the power output of reported electrostatic micro-generators to date does not meet the communication and computation requirements of wireless sensor nodes. The objective of this thesis is to investigate novel CMOS-based energy harvesting circuit (EHC) architectures to increase the level of harvested mechanical energy in electrostatic converters. The electronic circuits that facilitate mechanical to electrical energy conversion employing variable capacitors can either have synchronous or asynchronous architectures. The later does not require synchronization of electrical events with mechanical motion, which eliminates difficulties in gate clocking and the power consumption associated with complex control circuitry. However, the implementation of the EHC with the converter can be detrimental to system performance when done without concurrent optimization of both elements, an aspect mainly overlooked in the literature. System level analysis is performed to show that there is an optimum value for either the storage capacitor or cycle number for maximum scavenging of ambient energy. The analysis also shows that maximum power is extracted when the system approaches synchronous operation. However, there is a region of interest where the storage capacitor can be optimized to produce almost 70% of the ideal power taken as the power harvested with synchronous converters when neglecting the power consumption associated with synchronizing control circuitry. Theoretical predictions are confirmed by measurements on an asynchronous EHC implemented with a macro-scale electrostatic converter prototype. Based on the preceding analysis, the design of a novel ultra low power electrostatic integrated energy harvesting circuit is proposed for efficient harvesting of mechanical energy. The fundamental challenges of designing reliable low power sensing circuits for charge constrained electrostatic energy harvesters with capacity to self power its controller and driver stages are addressed. Experimental results are presented for a controller design implemented in AMI 0.7muM high voltage CMOS process using a macro-scale electrostatic converter prototype. The EHC produces 1.126muW for a power investment of 417nW with combined conduction and controller losses of 450nW which is a 20-30% improvement compared to prior art on electrostatic EHCs operating under charge constrain. Inherently dual plate variable capacitors harvest energy only during half of the mechanical cycle with the other half unutilized for energy conversion. To harvest mechanical energy over the complete mechanical vibration cycle, a low power energy harvesting circuit (EHC) that performs charge constrained synchronous energy conversion on a tri-plate variable capacitor for maximizing energy conversion is proposed. The tri-plate macro electrostatic generator with capacitor variation of 405pF to 1.15nF and 405pF to 1.07nF on two complementary adjacent capacitors is fabricated and used in the characterization of the designed EHC. The integrated circuit fabricated in AMI 0.7muM high voltage CMOS process, produces a total output power of 497nW to a 10muF reservoir capacitor from a 98Hz vibration signal. In summary, the thesis lays out the theoretical and experimental foundation for overcoming the main challenges associated with the design of charge constrained synchronous EHC's, making electrostatic converters a possible candidate for powering emerging communication transceivers and portable electronics.

Evidence that Membrane Insertion of the Cytosolic Domain of Bcl-xL is Governed by an Electrostatic Mechanism

PubMed Central

Thuduppathy, Guruvasuthevan R.; Craig, Jeffrey W.; Schon, Victoria Kholodenko Arne; Hill, R. Blake

2006-01-01

Signals from different cellular networks are integrated at the mitochondria in the regulation of apoptosis. This integration is controlled by the Bcl-2 proteins, many of which change localization fromthe cytosol to the mitochondrial outer membrane in this regulation. For Bcl-xL, this change in localization reflects the ability to undergo a conformational change from a solution to integral membrane conformation. To characterize this conformational change, structural and thermodynamic measurements were performed in the absence and presence of lipid vesicles with Bcl-xL. A pH-dependent model is proposed for the solution to membrane conformational change that consists of three stable conformations: a solution conformation, a conformation similar to the solution conformation but anchored to the membrane by its C-terminal transmembrane domain, and a membrane conformation that is fully associated with the membrane. This model predicts that the solution to membrane conformational change is independent of the C-terminal trans-membrane domain, which is experimentally demonstrated. The conformational change is associated with changes in secondary and, especially, tertiary structure of the protein, as measured by far and near-UV circular dichroism spectroscopy, respectively. Membrane insertion was distinguished from peripheral association with the membrane by quenching of intrinsic tryptophan fluorescence by acrylamide and brominated lipids. For the cytosolic domain, the free energy of insertion ( ΔGox) into lipid vesicles was determined to be −6.5 k cal mol−1 at pH4.9 by vesicle binding experiments. To test whether electrostatic interactions were significant to this process, the salt dependence of this conformational change was measured and analyzed in terms of Gouy–Chapman theory to estimate an electrostatic contribution of ΔGoel ~−2.5 kcal mol−1 and a non-electrostatic contribution of ΔGonel ~−4.0 kcal mol−1 to the free energy of insertion, ΔGox. Calcium, which blocks ion channel activity of Bcl-xL, did not affect the solution to membrane conformational change more than predicted by these electrostatic considerations. The lipid cardiolipin, that is enriched at mitochondrial contact sites and reported to be important for the localization of Bcl-2 proteins, did not affect the solution to membrane conformational change of the cytosolic domain, suggesting that this lipid is not involved in the localization of Bcl-xL in vivo. Collectively, these data suggest the solution to membrane conformational change is controlled by an electrostatic mechanism. Given the distinct biological activities of these conformations, the possibility that this conformational change might be a regulatory checkpoint for apoptosis is discussed. PMID:16650855

VASP-E: Specificity Annotation with a Volumetric Analysis of Electrostatic Isopotentials

PubMed Central

Chen, Brian Y.

2014-01-01

Algorithms for comparing protein structure are frequently used for function annotation. By searching for subtle similarities among very different proteins, these algorithms can identify remote homologs with similar biological functions. In contrast, few comparison algorithms focus on specificity annotation, where the identification of subtle differences among very similar proteins can assist in finding small structural variations that create differences in binding specificity. Few specificity annotation methods consider electrostatic fields, which play a critical role in molecular recognition. To fill this gap, this paper describes VASP-E (Volumetric Analysis of Surface Properties with Electrostatics), a novel volumetric comparison tool based on the electrostatic comparison of protein-ligand and protein-protein binding sites. VASP-E exploits the central observation that three dimensional solids can be used to fully represent and compare both electrostatic isopotentials and molecular surfaces. With this integrated representation, VASP-E is able to dissect the electrostatic environments of protein-ligand and protein-protein binding interfaces, identifying individual amino acids that have an electrostatic influence on binding specificity. VASP-E was used to examine a nonredundant subset of the serine and cysteine proteases as well as the barnase-barstar and Rap1a-raf complexes. Based on amino acids established by various experimental studies to have an electrostatic influence on binding specificity, VASP-E identified electrostatically influential amino acids with 100% precision and 83.3% recall. We also show that VASP-E can accurately classify closely related ligand binding cavities into groups with different binding preferences. These results suggest that VASP-E should prove a useful tool for the characterization of specific binding and the engineering of binding preferences in proteins. PMID:25166865

Optimization of binding electrostatics: Charge complementarity in the barnase-barstar protein complex

PubMed Central

lee, Lee-Peng; Tidor, Bruce

2001-01-01

Theoretical and experimental studies have shown that the large desolvation penalty required for polar and charged groups frequently precludes their involvement in electrostatic interactions that contribute strongly to net stability in the folding or binding of proteins in aqueous solution near room temperature. We have previously developed a theoretical framework for computing optimized electrostatic interactions and illustrated use of the algorithm with simplified geometries. Given a receptor and model assumptions, the method computes the ligand-charge distribution that provides the most favorable balance of desolvation and interaction effects on binding. In this paper the method has been extended to treat complexes using actual molecular shapes. The barnase-barstar protein complex was investigated with barnase treated as a target receptor. The atomic point charges of barstar were varied to optimize the electrostatic binding free energy. Barnase and natural barstar form a tight complex (Kd ∼ 10−14 M) with many charged and polar groups near the interface that make this a particularly relevant system for investigating the role of electrostatic effects on binding. The results show that sets of barstar charges (resulting from optimization with different constraints) can be found that give rise to relatively large predicted improvements in electrostatic binding free energy. Principles for enhancing the effect of electrostatic interactions in molecular binding in aqueous environments are discussed in light of the optima. Our findings suggest that, in general, the enhancements in electrostatic binding free energy resulting from modification of polar and charged groups can be substantial. Moreover, a recently proposed definition of electrostatic complementarity is shown to be a useful tool for examining binding interfaces. Finally, calculational results suggest that wild-type barstar is closer to being affinity optimized than is barnase for their mutual binding, consistent with the known roles of these proteins. PMID:11266622

Flexibility of the Cu,Zn superoxide dismutase structure investigated at 0.57 GPa.

PubMed

Ascone, Isabella; Savino, Carmelinda; Kahn, Richard; Fourme, Roger

2010-06-01

The 2 A resolution crystal structure of bovine erythrocyte Cu,Zn superoxide dismutase (CuZnSOD) has been determined by X-ray diffraction at high pressure (0.57 GPa) and room temperature. At 0.57 GPa the secondary, tertiary and quaternary structures are similar to other previously determined bovine erythrocyte CuZnSOD structures. Nevertheless, pressure has a localized impact on the atomic coordinates of C(alpha) atoms and on side chains. The compression of the crystal and of the protein backbone is anisotropic. This anisotropy is discussed, taking into account intermolecular contacts and protein conformation. Pressure perturbation highlights the more flexible zones in the protein such as the electrostatic loop. At 0.57 GPa, a global shift of the dimetallic sites in both subunits and changes in the oxidation state of Cu were observed. The flexibility of the electrostatic loop may be useful for the interaction of different metal carriers in the copper-uptake process, whereas the flexibility of the metal sites involved in the activity of the protein could contribute to explaining the ubiquitous character of CuZnSODs, which are found in organisms living in very different conditions, including the deep-sea environment. This work illustrates the potential of combining X-ray crystallography with high pressure to promote and stabilize higher energy conformational substates.

Electrostatic steering and ionic tethering in enzyme–ligand binding: Insights from simulations

PubMed Central

Wade, Rebecca C.; Gabdoulline, Razif R.; Lüdemann, Susanna K.; Lounnas, Valère

1998-01-01

To bind at an enzyme’s active site, a ligand must diffuse or be transported to the enzyme’s surface, and, if the binding site is buried, the ligand must diffuse through the protein to reach it. Although the driving force for ligand binding is often ascribed to the hydrophobic effect, electrostatic interactions also influence the binding process of both charged and nonpolar ligands. First, electrostatic steering of charged substrates into enzyme active sites is discussed. This is of particular relevance for diffusion-influenced enzymes. By comparing the results of Brownian dynamics simulations and electrostatic potential similarity analysis for triose-phosphate isomerases, superoxide dismutases, and β-lactamases from different species, we identify the conserved features responsible for the electrostatic substrate-steering fields. The conserved potentials are localized at the active sites and are the primary determinants of the bimolecular association rates. Then we focus on a more subtle effect, which we will refer to as “ionic tethering.” We explore, by means of molecular and Brownian dynamics simulations and electrostatic continuum calculations, how salt links can act as tethers between structural elements of an enzyme that undergo conformational change upon substrate binding, and thereby regulate or modulate substrate binding. This is illustrated for the lipase and cytochrome P450 enzymes. Ionic tethering can provide a control mechanism for substrate binding that is sensitive to the electrostatic properties of the enzyme’s surroundings even when the substrate is nonpolar. PMID:9600896

PBEQ-Solver for online visualization of electrostatic potential of biomolecules.

PubMed

Jo, Sunhwan; Vargyas, Miklos; Vasko-Szedlar, Judit; Roux, Benoît; Im, Wonpil

2008-07-01

PBEQ-Solver provides a web-based graphical user interface to read biomolecular structures, solve the Poisson-Boltzmann (PB) equations and interactively visualize the electrostatic potential. PBEQ-Solver calculates (i) electrostatic potential and solvation free energy, (ii) protein-protein (DNA or RNA) electrostatic interaction energy and (iii) pKa of a selected titratable residue. All the calculations can be performed in both aqueous solvent and membrane environments (with a cylindrical pore in the case of membrane). PBEQ-Solver uses the PBEQ module in the biomolecular simulation program CHARMM to solve the finite-difference PB equation of molecules specified by users. Users can interactively inspect the calculated electrostatic potential on the solvent-accessible surface as well as iso-electrostatic potential contours using a novel online visualization tool based on MarvinSpace molecular visualization software, a Java applet integrated within CHARMM-GUI (http://www.charmm-gui.org). To reduce the computational time on the server, and to increase the efficiency in visualization, all the PB calculations are performed with coarse grid spacing (1.5 A before and 1 A after focusing). PBEQ-Solver suggests various physical parameters for PB calculations and users can modify them if necessary. PBEQ-Solver is available at http://www.charmm-gui.org/input/pbeqsolver.

Large area scanning probe microscope in ultra-high vacuum demonstrated for electrostatic force measurements on high-voltage devices.

PubMed

Gysin, Urs; Glatzel, Thilo; Schmölzer, Thomas; Schöner, Adolf; Reshanov, Sergey; Bartolf, Holger; Meyer, Ernst

2015-01-01

The resolution in electrostatic force microscopy (EFM), a descendant of atomic force microscopy (AFM), has reached nanometre dimensions, necessary to investigate integrated circuits in modern electronic devices. However, the characterization of conducting or semiconducting power devices with EFM methods requires an accurate and reliable technique from the nanometre up to the micrometre scale. For high force sensitivity it is indispensable to operate the microscope under high to ultra-high vacuum (UHV) conditions to suppress viscous damping of the sensor. Furthermore, UHV environment allows for the analysis of clean surfaces under controlled environmental conditions. Because of these requirements we built a large area scanning probe microscope operating under UHV conditions at room temperature allowing to perform various electrical measurements, such as Kelvin probe force microscopy, scanning capacitance force microscopy, scanning spreading resistance microscopy, and also electrostatic force microscopy at higher harmonics. The instrument incorporates beside a standard beam deflection detection system a closed loop scanner with a scan range of 100 μm in lateral and 25 μm in vertical direction as well as an additional fibre optics. This enables the illumination of the tip-sample interface for optically excited measurements such as local surface photo voltage detection. We present Kelvin probe force microscopy (KPFM) measurements before and after sputtering of a copper alloy with chromium grains used as electrical contact surface in ultra-high power switches. In addition, we discuss KPFM measurements on cross sections of cleaved silicon carbide structures: a calibration layer sample and a power rectifier. To demonstrate the benefit of surface photo voltage measurements, we analysed the contact potential difference of a silicon carbide p/n-junction under illumination.

A three dimensional dynamic study of electrostatic charging in materials

NASA Technical Reports Server (NTRS)

Katz, I.; Parks, D. E.; Mandell, M. J.; Harvey, J. M.; Brownell, D. H., Jr.; Wang, S. S.; Rotenberg, M.

1977-01-01

A description is given of the physical models employed in the NASCAP (NASA Charging Analyzer Program) code, and several test cases are presented. NASCAP dynamically simulates the charging of an object made of conducting segments which may be entirely or partially covered with thin dielectric films. The object may be subject to either ground test or space user-specified environments. The simulation alternately treats (1) the tendency of materials to accumulate and emit charge when subject to plasma environment, and (2) the consequent response of the charged particle environment to an object's electrostatic field. Parameterized formulations of the emission properties of materials subject to bombardment by electrons, protons, and sunlight are presented. Values of the parameters are suggested for clean aluminum, Al2O3, clean magnesium, MgO, SiO2 kapton, and teflon. A discussion of conductivity in thin dielectrics subject to radiation and high fields is given, together with a sample calculation.

SLTCAP: A Simple Method for Calculating the Number of Ions Needed for MD Simulation.

PubMed

Schmit, Jeremy D; Kariyawasam, Nilusha L; Needham, Vince; Smith, Paul E

2018-04-10

An accurate depiction of electrostatic interactions in molecular dynamics requires the correct number of ions in the simulation box to capture screening effects. However, the number of ions that should be added to the box is seldom given by the bulk salt concentration because a charged biomolecule solute will perturb the local solvent environment. We present a simple method for calculating the number of ions that requires only the total solute charge, solvent volume, and bulk salt concentration as inputs. We show that the most commonly used method for adding salt to a simulation results in an effective salt concentration that is too high. These findings are confirmed using simulations of lysozyme. We have established a web server where these calculations can be readily performed to aid simulation setup.

Charged particle dynamics in the presence of non-Gaussian Lévy electrostatic fluctuations

DOE PAGES

Del-Castillo-Negrete, Diego B.; Moradi, Sara; Anderson, Johan

2016-09-01

Full orbit dynamics of charged particles in a 3-dimensional helical magnetic field in the presence of -stable Levy electrostatic fluctuations and linear friction modeling collisional Coulomb drag is studied via Monte Carlo numerical simulations. The Levy fluctuations are introduced to model the effect of non-local transport due to fractional diffusion in velocity space resulting from intermittent electrostatic turbulence. The probability distribution functions of energy, particle displacements, and Larmor radii are computed and showed to exhibit a transition from exponential decay, in the case of Gaussian fluctuations, to power law decay in the case of Levy fluctuations. The absolute value ofmore » the power law decay exponents are linearly proportional to the Levy index. Furthermore, the observed anomalous non-Gaussian statistics of the particles' Larmor radii (resulting from outlier transport events) indicate that, when electrostatic turbulent fluctuations exhibit non-Gaussian Levy statistics, gyro-averaging and guiding centre approximations might face limitations and full particle orbit effects should be taken into account.« less

Molecular electrostatics for probing lone pair-π interactions.

PubMed

Mohan, Neetha; Suresh, Cherumuttathu H; Kumar, Anmol; Gadre, Shridhar R

2013-11-14

An electrostatics-based approach has been proposed for probing the weak interactions between lone pair containing molecules and π deficient molecular systems. For electron-rich molecules, the negative minima in molecular electrostatic potential (MESP) topography give the location of electron localization and the MESP value at the minimum (Vmin) quantifies the electron-rich character of that region. Interactive behavior of a lone pair bearing molecule with electron deficient π-systems, such as hexafluorobenzene, 1,3,5-trinitrobenzene, 2,4,6-trifluoro-1,3,5-triazine and 1,2,4,5-tetracyanobenzene explored within DFT brings out good correlation of the lone pair-π interaction energy (E(int)) with the Vmin value of the electron-rich system. Such interaction is found to be portrayed well with the Electrostatic Potential for Intermolecular Complexation (EPIC) model. On the basis of the precise location of MESP minimum, a prediction for the orientation of a lone pair bearing molecule with an electron deficient π-system is possible in the majority of the cases studied.

Effects of protein conformational motions in the native form and non-uniform distribution of electrostatic interaction sites on interfacial water

NASA Astrophysics Data System (ADS)

Pal, Somedatta; Bandyopadhyay, Sanjoy

2013-07-01

Protein-water interactions and their influence on surrounding water is a long-standing problem. Despite its importance, the origin of differential water behavior at the protein surface is still elusive. We have performed molecular simulations of the protein barstar in aqueous medium. Efforts have been made to explore how the conformational motions of the protein segments in the native form and the heterogeneous electrostatic interactions with the polar and charged groups of the protein affect the interfacial water properties. The calculations reveal that reduced dimension of the hydration layer on freezing the protein's degrees of freedom does not modify the heterogeneous water distributions around the protein. However, turning off the protein-water electrostatic contribution leads to non-preferential near-uniform water arrangements at the surface. It is further shown that with protein-water electrostatic interactions turned on, the local structuring of water molecules around the segments are correlated with their degree of exposure to the solvent.

Charged particle dynamics in the presence of non-Gaussian Lévy electrostatic fluctuations

NASA Astrophysics Data System (ADS)

Moradi, Sara; del-Castillo-Negrete, Diego; Anderson, Johan

2016-09-01

Full orbit dynamics of charged particles in a 3-dimensional helical magnetic field in the presence of α-stable Lévy electrostatic fluctuations and linear friction modeling collisional Coulomb drag is studied via Monte Carlo numerical simulations. The Lévy fluctuations are introduced to model the effect of non-local transport due to fractional diffusion in velocity space resulting from intermittent electrostatic turbulence. The probability distribution functions of energy, particle displacements, and Larmor radii are computed and showed to exhibit a transition from exponential decay, in the case of Gaussian fluctuations, to power law decay in the case of Lévy fluctuations. The absolute value of the power law decay exponents is linearly proportional to the Lévy index α. The observed anomalous non-Gaussian statistics of the particles' Larmor radii (resulting from outlier transport events) indicate that, when electrostatic turbulent fluctuations exhibit non-Gaussian Lévy statistics, gyro-averaging and guiding centre approximations might face limitations and full particle orbit effects should be taken into account.

Evaluation of the influence of the internal aqueous solvent structure on electrostatic interactions at the protein-solvent interface by nonlocal continuum electrostatic approach.

PubMed

Rubinstein, Alexander; Sherman, Simon

The dielectric properties of the polar solvent on the protein-solvent interface at small intercharge distances are still poorly explored. To deconvolute this problem and to evaluate the pair-wise electrostatic interaction (PEI) energies of the point charges located at the protein-solvent interface we used a nonlocal (NL) electrostatic approach along with a static NL dielectric response function of water. The influence of the aqueous solvent microstructure (determined by a strong nonelectrostatic correlation effect between water dipoles within the orientational Debye polarization mode) on electrostatic interactions at the interface was studied in our work. It was shown that the PEI energies can be significantly higher than the energies evaluated by the classical (local) consideration, treating water molecules as belonging to the bulk solvent with a high dielectric constant. Our analysis points to the existence of a rather extended, effective low-dielectric interfacial water shell on the protein surface. The main dielectric properties of this shell (effective thickness together with distance- and orientation-dependent dielectric permittivity function) were evaluated. The dramatic role of this shell was demonstrated when estimating the protein association rate constants.

Coherent generation of the terrestrial kilometric radiation by nonlinear beatings between electrostatic waves

NASA Technical Reports Server (NTRS)

Roux, A.; Pellat, R.

1978-01-01

The propagation of electrostatic plasma waves in an inhomogeneous and magnetized plasma was studied. These waves, which are driven unstable by auroral beams of electrons, are shown to suffer a further geometrical amplification while they propagate towards resonances. Simultaneously, their group velocities tend to be aligned with the geomagnetic field. It is shown that the electrostatic energy tends to accumulate at, or near omega sub LH and omega sub UH, the local lower and upper hybrid frequencies. Due to this process, large amplitude electrostatic waves with very narrow spectra are observed near these frequencies at any place along the auroral field lines where intense beam driven instability takes place. These intense quasi-monochromatic electrostatic waves are shown to give rise to an intense electromagnetic radiation. Depending upon the ratio omega sub pe/omega sub ce between the electron plasma frequency and the electron gyro-frequency the electromagnetic wave can be radiated in the ordinary mode (at omega sub UH), or in the extraordinary (at 2 omega sub UH). As the ratio omega sub pe/omega sub ce tends to be rather small, it is shown that the most intense radiation should be boserved at 2 omega sub UH in the extraordinary mode.

Electrostatic interaction between stereocilia: II. Influence on the mechanical properties of the hair bundle.

PubMed

Dolgobrodov, S G; Lukashkin, A N; Russell, I J

2000-12-01

This paper is based on our model [Dolgobrodov et al., 2000. Hear. Res., submitted for publication] in which we examine the significance of the polyanionic surface layers of stereocilia for electrostatic interaction between them. We analyse how electrostatic forces modify the mechanical properties of the sensory hair bundle. Different charge distribution profiles within the glycocalyx are considered. When modelling a typical experiment on bundle stiffness measurements, applying an external force to the tallest row of stereocilia shows that the asymptotic stiffness of the hair bundle for negative displacements is always larger than the asymptotic stiffness for positive displacements. This increase in stiffness is monotonic for even charge distribution and shows local minima when the negative charge is concentrated in a thinner layer within the cell coat. The minima can also originate from the co-operative effect of electrostatic repulsion and inter-ciliary links with non-linear mechanical properties. Existing experimental observations are compared with the predictions of the model. We conclude that the forces of electrostatic interaction between stereocilia may influence the mechanical properties of the hair bundle and, being strongly non-linear, contribute to the non-linear phenomena, which have been recorded from the auditory periphery.

The Lunar dusty plasmas -levitation and transport.

NASA Astrophysics Data System (ADS)

Atamaniuk, Barbara; Rothkaehl, Hanna

Lunar dust can exhibit unusual behavior -due to electron photoemission via solar-UV radiation the lunar surface represents a complex plasma -"dusty plasma". The dust grains and lunar surface are electrostatically charged by the Moon's interaction with the local plasma environ-ment and the photoemission of electrons due to solar UV and X-rays. This effect causes the like-charged surface and dust particles to repel each other, and creates a near-surface electric field. Lunar dust must be treated as a dusty plasma. Using analytic (kinetic (Vlasov) and magnetohydrodynamic theory ) and numerical modeling we show physical processes related to levitation and transport dusty plasma on the Moon. These dust grains could affect the lunar environment for radio wave and plasma diagnostics and interfere with exploration activities. References: 1. Wilson T.L. (1992), in Analysis of Interplanetary Dust, M. Zolensky et al. AIP Conf.Proc. 310, 33-44 (AIP, NY), 2.Wilson T.L."LUNAR DUST AND DUSTY PLASMA PHYSICS".40th Lunar and Planetary Science Conference (2009), 3. Grün E., et al.(1993),Nature 363, 144. 4. Morfill G. and Grün E.(1979), Planet. Space Sci.. 27, 1269, 1283, 5. Manka R. and Michel F. (1971), Proc. 2nd Lun. Sci. Conf. 2, 1717 (MIT Press, Cambridge). 6. Manka R. et al.(1973), Lun. Sci.-III, 504. 7. Barbara Atamaniuk "Kinetic Description of Localized Plasma Structure in Dusty Plasmas". Czechoslovak Journal of Physics Vol.54 C 2004

Electrostatic drift instability in a magnetotail configuration: The role of bouncing electrons

NASA Astrophysics Data System (ADS)

Fruit, G.; Louarn, P.; Tur, A.

2017-03-01

To understand the possible destabilization of two-dimensional current sheets, a kinetic model is proposed to describe the resonant interaction between electrostatic modes and trapped electrons that bounce within the sheet. This work follows the initial investigation by Tur, Louarn, and Yanovsky [Phys. Plasmas 17, 102905 (2010)] and Fruit, Louarn, and Tur [Phys. Plasmas 20, 022113 (2013)] that is revised and extended. Using a quasi-dipolar equilibrium state, the linearized gyro-kinetic Vlasov equation is solved for electrostatic fluctuations with a period of the order of the electron bounce period. Using an appropriated Fourier expansion of the particle motion along the magnetic field, the complete time integration of the non-local perturbed distribution functions is performed. The dispersion relation for electrostatic modes is then obtained through the quasineutrality condition. It is found that for a mildly stretched configuration ( L ˜8 ), strongly unstable electrostatic modes may develop in the current sheet with the growth rate of the order of a few seconds provided that the background density gradient responsible for the diamagnetic drift effects is sharp enough: typical length scale over one Earth radius or less. However, when this condition in the density gradient is not met, these electrostatic modes grow too slowly to be accountable for a rapid destabilization of the magnetic structure. This strong but finely tuned instability may offer opportunities to explain features in magnetospheric substorms.

Particle Based Simulations of Complex Systems with MP2C : Hydrodynamics and Electrostatics

NASA Astrophysics Data System (ADS)

Sutmann, Godehard; Westphal, Lidia; Bolten, Matthias

2010-09-01

Particle based simulation methods are well established paths to explore system behavior on microscopic to mesoscopic time and length scales. With the development of new computer architectures it becomes more and more important to concentrate on local algorithms which do not need global data transfer or reorganisation of large arrays of data across processors. This requirement strongly addresses long-range interactions in particle systems, i.e. mainly hydrodynamic and electrostatic contributions. In this article, emphasis is given to the implementation and parallelization of the Multi-Particle Collision Dynamics method for hydrodynamic contributions and a splitting scheme based on Multigrid for electrostatic contributions. Implementations are done for massively parallel architectures and are demonstrated for the IBM Blue Gene/P architecture Jugene in Jülich.

Removal of nickel from electroplating rinse waters using electrostatic shielding electrodialysis/electrodeionization.

PubMed

Dermentzis, Konstantinos

2010-01-15

Electrostatic shielding zones made of electrode graphite powder were used as a new type of ionic and electronic current sinks. Because of the local elimination of the applied electric field, voltage and current within the zones, ions are led inside them and accumulate there. The current sinks were implemented in electrostatic shielding electrodialysis of a simulated nickel plating rinse water containing 100 mg L(-1) nickel and electrodeionization of a 0.001 M NiSO(4) solution with simultaneous electrochemical regeneration of the ion exchange resin beds. Pure water was obtained with a Ni(2+) ion concentration of less than 0.1 mg L(-1) at a flow rate of 2.02 x 10(-4)dm(3)s(-1) diluate stream and a current density of 30 Am(-2).

Evaluating the Use of Tribocharging in the Electrostatic Beneficiation of Lunar Simulant

NASA Technical Reports Server (NTRS)

Trigwell, S.; Captain, J. G.; Arens, E. E.; Captain, J. E.; Quinn, J. W.; Calle, C. I.

2007-01-01

Any future lunar base needs materials to provide thermal and radiation protection. Many factors point to the use of lunar materials as industrial feedstocks. Sintering of full-scale bricks using whole lunar dust has been accomplished. Refinement of soil beneficial before processing means less energy. Triboelectric separation of coal from minerals, quartz from feldspar, and phosphorous from silica and iron ore successively achieved. The Lunar environment ideal for electrostatic separation (1) lack of moisture (2) lower gravitational pull (3) higher voltages in vacuum

Acidic pH retards the fibrillization of human Islet Amyloid Polypeptide due to electrostatic repulsion of histidines.

PubMed

Li, Yang; Xu, Weixin; Mu, Yuguang; Zhang, John Z H

2013-08-07

The human Islet Amyloid Polypeptide (hIAPP) is the major constituent of amyloid deposits in pancreatic islets of type-II diabetes. IAPP is secreted together with insulin from the acidic secretory granules at a low pH of approximately 5.5 to the extracellular environment at a neutral pH. The increased accumulation of extracellular hIAPP in diabetes indicates that changes in pH may promote amyloid formation. To gain insights and underlying mechanisms of the pH effect on hIAPP fibrillogenesis, all-atom molecular dynamics simulations in explicit solvent model were performed to study the structural properties of five hIAPP protofibrillar oligomers, under acidic and neutral pH, respectively. In consistent with experimental findings, simulation results show that acidic pH is not conducive to the structural stability of these oligomers. This provides a direct evidence for a recent experiment [L. Khemtemourian, E. Domenech, J. P. F. Doux, M. C. Koorengevel, and J. A. Killian, J. Am. Chem. Soc. 133, 15598 (2011)], which suggests that acidic pH inhibits the fibril formation of hIAPP. In addition, a complementary coarse-grained simulation shows the repulsive electrostatic interactions among charged His18 residues slow down the dimerization process of hIAPP by twofold. Besides, our all-atom simulations reveal acidic pH mainly affects the local structure around residue His18 by destroying the surrounding hydrogen-bonding network, due to the repulsive interactions between protonated interchain His18 residues at acidic pH. It is also disclosed that the local interactions nearby His18 operating between adjacent β-strands trigger the structural transition, which gives hints to the experimental findings that the rate of hIAPP fibril formation and the morphologies of the fibrillar structures are strongly pH-dependent.

Charge-dependent many-body exchange and dispersion interactions in combined QM/MM simulations

NASA Astrophysics Data System (ADS)

Kuechler, Erich R.; Giese, Timothy J.; York, Darrin M.

2015-12-01

Accurate modeling of the molecular environment is critical in condensed phase simulations of chemical reactions. Conventional quantum mechanical/molecular mechanical (QM/MM) simulations traditionally model non-electrostatic non-bonded interactions through an empirical Lennard-Jones (LJ) potential which, in violation of intuitive chemical principles, is bereft of any explicit coupling to an atom's local electronic structure. This oversight results in a model whereby short-ranged exchange-repulsion and long-ranged dispersion interactions are invariant to changes in the local atomic charge, leading to accuracy limitations for chemical reactions where significant atomic charge transfer can occur along the reaction coordinate. The present work presents a variational, charge-dependent exchange-repulsion and dispersion model, referred to as the charge-dependent exchange and dispersion (QXD) model, for hybrid QM/MM simulations. Analytic expressions for the energy and gradients are provided, as well as a description of the integration of the model into existing QM/MM frameworks, allowing QXD to replace traditional LJ interactions in simulations of reactive condensed phase systems. After initial validation against QM data, the method is demonstrated by capturing the solvation free energies of a series of small, chlorine-containing compounds that have varying charge on the chlorine atom. The model is further tested on the SN2 attack of a chloride anion on methylchloride. Results suggest that the QXD model, unlike the traditional LJ model, is able to simultaneously obtain accurate solvation free energies for a range of compounds while at the same time closely reproducing the experimental reaction free energy barrier. The QXD interaction model allows explicit coupling of atomic charge with many-body exchange and dispersion interactions that are related to atomic size and provides a more accurate and robust representation of non-electrostatic non-bonded QM/MM interactions.

Prospects and challenges of touchless electrostatic detumbling of small bodies

NASA Astrophysics Data System (ADS)

Bennett, Trevor; Stevenson, Daan; Hogan, Erik; Schaub, Hanspeter

2015-08-01

The prospects of touchlessly detumbling a small, multiple meters in size, space object using electrostatic forces are intriguing. Physically capturing an object with a large rotation rate poses significant momentum transfer and collision risks. If the spin rate is reduced to less than 1 deg/s, relative motion sensing and control associated with mechanical docking becomes manageable. In particular, this paper surveys the prospects and challenges of detumbling large debris objects near Geostationary Earth Orbit for active debris remediation, and investigates if such electrostatic tractors are suitable for small asteroids being considered for asteroid retrieval missions. Active charge transfer is used to impart arresting electrostatic torques on such objects, given that they are sufficiently non-spherical. The concept of touchless electrostatic detumbling of space debris is outlined through analysis and experiments and is shown to hold great promise to arrest the rotation within days to weeks. However, even conservatively optimistic simulations of small asteroid detumbling scenarios indicate that such a method could take over a year to arrest the asteroid rotation. The numerical debris detumbling simulation includes a charge transfer model in a space environment, and illustrates how a conducting rocket body could be despun without physical contact.

Probing the electrostatics of active site microenvironments along the catalytic cycle for Escherichia coli dihydrofolate reductase.

PubMed

Liu, C Tony; Layfield, Joshua P; Stewart, Robert J; French, Jarrod B; Hanoian, Philip; Asbury, John B; Hammes-Schiffer, Sharon; Benkovic, Stephen J

2014-07-23

Electrostatic interactions play an important role in enzyme catalysis by guiding ligand binding and facilitating chemical reactions. These electrostatic interactions are modulated by conformational changes occurring over the catalytic cycle. Herein, the changes in active site electrostatic microenvironments are examined for all enzyme complexes along the catalytic cycle of Escherichia coli dihydrofolate reductase (ecDHFR) by incorporation of thiocyanate probes at two site-specific locations in the active site. The electrostatics and degree of hydration of the microenvironments surrounding the probes are investigated with spectroscopic techniques and mixed quantum mechanical/molecular mechanical (QM/MM) calculations. Changes in the electrostatic microenvironments along the catalytic environment lead to different nitrile (CN) vibrational stretching frequencies and (13)C NMR chemical shifts. These environmental changes arise from protein conformational rearrangements during catalysis. The QM/MM calculations reproduce the experimentally measured vibrational frequency shifts of the thiocyanate probes across the catalyzed hydride transfer step, which spans the closed and occluded conformations of the enzyme. Analysis of the molecular dynamics trajectories provides insight into the conformational changes occurring between these two states and the resulting changes in classical electrostatics and specific hydrogen-bonding interactions. The electric fields along the CN axes of the probes are decomposed into contributions from specific residues, ligands, and solvent molecules that make up the microenvironments around the probes. Moreover, calculation of the electric field along the hydride donor-acceptor axis, along with decomposition of this field into specific contributions, indicates that the cofactor and substrate, as well as the enzyme, impose a substantial electric field that facilitates hydride transfer. Overall, experimental and theoretical data provide evidence for significant electrostatic changes in the active site microenvironments due to conformational motion occurring over the catalytic cycle of ecDHFR.

Probing the Electrostatics of Active Site Microenvironments along the Catalytic Cycle for Escherichia coli Dihydrofolate Reductase

PubMed Central

2015-01-01

Electrostatic interactions play an important role in enzyme catalysis by guiding ligand binding and facilitating chemical reactions. These electrostatic interactions are modulated by conformational changes occurring over the catalytic cycle. Herein, the changes in active site electrostatic microenvironments are examined for all enzyme complexes along the catalytic cycle of Escherichia coli dihydrofolate reductase (ecDHFR) by incorporation of thiocyanate probes at two site-specific locations in the active site. The electrostatics and degree of hydration of the microenvironments surrounding the probes are investigated with spectroscopic techniques and mixed quantum mechanical/molecular mechanical (QM/MM) calculations. Changes in the electrostatic microenvironments along the catalytic environment lead to different nitrile (CN) vibrational stretching frequencies and 13C NMR chemical shifts. These environmental changes arise from protein conformational rearrangements during catalysis. The QM/MM calculations reproduce the experimentally measured vibrational frequency shifts of the thiocyanate probes across the catalyzed hydride transfer step, which spans the closed and occluded conformations of the enzyme. Analysis of the molecular dynamics trajectories provides insight into the conformational changes occurring between these two states and the resulting changes in classical electrostatics and specific hydrogen-bonding interactions. The electric fields along the CN axes of the probes are decomposed into contributions from specific residues, ligands, and solvent molecules that make up the microenvironments around the probes. Moreover, calculation of the electric field along the hydride donor–acceptor axis, along with decomposition of this field into specific contributions, indicates that the cofactor and substrate, as well as the enzyme, impose a substantial electric field that facilitates hydride transfer. Overall, experimental and theoretical data provide evidence for significant electrostatic changes in the active site microenvironments due to conformational motion occurring over the catalytic cycle of ecDHFR. PMID:24977791

Quantifying protein microstructure and electrostatic effects on the change in Gibbs free energy of binding in immobilized metal affinity chromatography.

PubMed

Pathange, Lakshmi P; Bevan, David R; Zhang, Chenming

2008-03-01

Electrostatic forces play a major role in maintaining both structural and functional properties of proteins. A major component of protein electrostatics is the interactions between the charged or titratable amino acid residues (e.g., Glu, Lys, and His), whose pK(a) (or the change of the pK(a)) value could be used to study protein electrostatics. Here, we report the study of electrostatic forces through experiments using a well-controlled model protein (T4 lysozyme) and its variants. We generated 10 T4 lysozyme variants, in which the electrostatic environment of the histidine residue was perturbed by altering charged and neutral amino acid residues at various distances from the histidine (probe) residue. The electrostatic perturbations were theoretically quantified by calculating the change in free energy (DeltaDeltaG(E)) using Coulomb's law. On the other hand, immobilized metal affinity chromatography (IMAC) was used to quantify these perturbations in terms of protein binding strength or change in free energy of binding (DeltaDeltaG(B)), which varies from -0.53 to 0.99 kcal/mol. For most of the variants, there is a good correlation (R(2) = 0.97) between the theoretical DeltaDeltaG(E) and experimental DeltaDeltaG(B) values. However, there are three deviant variants, whose histidine residue was found to be involved in site-specific interactions (e.g., ion pair and steric hindrance), which were further investigated by molecular dynamics simulation. This report demonstrates that the electrostatic (DeltaDeltaG(Elec)) and microstructural effects (DeltaDeltaG(Micro)) in a protein can be quantified by IMAC through surface histidine mediated protein-metal ion interaction and that the unique microstructure around a histidine residue can be identified by identifying the abnormal binding behaviors during IMAC.

Coulomb Oscillations in a Gate-Controlled Few-Layer Graphene Quantum Dot.

PubMed

Song, Yipu; Xiong, Haonan; Jiang, Wentao; Zhang, Hongyi; Xue, Xiao; Ma, Cheng; Ma, Yulin; Sun, Luyan; Wang, Haiyan; Duan, Luming

2016-10-12

Graphene quantum dots could be an ideal host for spin qubits and thus have been extensively investigated based on graphene nanoribbons and etched nanostructures; however, edge and substrate-induced disorders severely limit device functionality. Here, we report the confinement of quantum dots in few-layer graphene with tunable barriers, defined by local strain and electrostatic gating. Transport measurements unambiguously reveal that confinement barriers are formed by inducing a band gap via the electrostatic gating together with local strain induced constriction. Numerical simulations according to the local top-gate geometry confirm the band gap opening by a perpendicular electric field. We investigate the magnetic field dependence of the energy-level spectra in these graphene quantum dots. Experimental results reveal a complex evolution of Coulomb oscillations with the magnetic field, featuring kinks at level crossings. The simulation of energy spectrum shows that the kink features and the magnetic field dependence are consistent with experimental observations, implying the hybridized nature of energy-level spectrum of these graphene quantum dots.

Nanoparticle-protein complexes mimicking corona formation in ocular environment.

PubMed

Jo, Dong Hyun; Kim, Jin Hyoung; Son, Jin Gyeong; Dan, Ki Soon; Song, Sang Hoon; Lee, Tae Geol; Kim, Jeong Hun

2016-12-01

Nanoparticles adsorb biomolecules to form corona upon entering the biological environment. In this study, tissue-specific corona formation is provided as a way of controlling protein interaction with nanoparticles in vivo. In the vitreous, the composition of the corona was determined by the electrostatic and hydrophobic properties of the associated proteins, regardless of the material (gold and silica) or size (20- and 100-nm diameter) of the nanoparticles. To control protein adsorption, we pre-incubate 20-nm gold nanoparticles with 5 selectively enriched proteins from the corona, formed in the vitreous, to produce nanoparticle-protein complexes. Compared to bare nanoparticles, nanoparticle-protein complexes demonstrate improved binding to vascular endothelial growth factor (VEGF) in the vitreous. Furthermore, nanoparticle-protein complexes retain in vitro anti-angiogenic properties of bare nanoparticles. In particular, priming the nanoparticles (gold and silica) with tissue-specific corona proteins allows nanoparticle-protein complexes to exert better in vivo therapeutic effects by higher binding to VEGF than bare nanoparticles. These results suggest that controlled corona formation that mimics in vivo processes may be useful in the therapeutic use of nanomaterials in local environment. Copyright © 2016 Elsevier Ltd. All rights reserved.

Electrostatic ion instabilities in the presence of parallel currents and transverse electric fields

NASA Technical Reports Server (NTRS)

Ganguli, G.; Palmadesso, P. J.

1988-01-01

The electrostatic ion instabilities are studied for oblique propagation in the presence of magnetic field-aligned currents and transverse localized electric fields in a weakly collisional plasma. The presence of transverse electric fields result in mode excitation for magnetic field aligned current values that are otherwise stable. The electron collisions enhance the growth while ion collisions have a damping effect. These results are discussed in the context of observations of low frequency ion modes in the auroral ionosphere by radar and rocket experiments.

pKa values in proteins determined by electrostatics applied to molecular dynamics trajectories.

PubMed

Meyer, Tim; Knapp, Ernst-Walter

2015-06-09

For a benchmark set of 194 measured pKa values in 13 proteins, electrostatic energy computations are performed in which pKa values are computed by solving the Poisson-Boltzmann equation. In contrast to the previous approach of Karlsberg(+) (KB(+)) that essentially used protein crystal structures with variations in their side chain conformations, the present approach (KB2(+)MD) uses protein conformations from four molecular dynamics (MD) simulations of 10 ns each. These MD simulations are performed with different specific but fixed protonation patterns, selected to sample the conformational space for the different protonation patterns faithfully. The root-mean-square deviation between computed and measured pKa values (pKa RMSD) is shown to be reduced from 1.17 pH units using KB(+) to 0.96 pH units using KB2(+)MD. The pKa RMSD can be further reduced to 0.79 pH units, if each conformation is energy-minimized with a dielectric constant of εmin = 4 prior to calculating the electrostatic energy. The electrostatic energy expressions upon which the computations are based have been reformulated such that they do not involve terms that mix protein and solvent environment contributions and no thermodynamic cycle is needed. As a consequence, conformations of the titratable residues can be treated independently in the protein and solvent environments. In addition, the energy terms used here avoid the so-called intrinsic pKa and can therefore be interpreted without reference to arbitrary protonation states and conformations.

Correcting PSP electron measurements for the effects of spacecraft electrostatic and magnetic fields

NASA Astrophysics Data System (ADS)

McGinnis, D.; Halekas, J. S.; Larson, D. E.; Whittlesey, P. L.; Kasper, J. C.

2017-12-01

The near-Sun environment which the Parker Solar Probe will investigate presents a unique challenge for the measurement of thermal and suprathermal electrons. Over one orbital period, the ionizing photon flux and charged particle densities vary to such an extent that the spacecraft could charge to electrostatic potentials ranging from a few volts to tens of volts or more, and it may even develop negative electrostatic potentials near closest approach. In addition, significant permanent magnetic fields from spacecraft components will perturb thermal electron trajectories. Given these effects, electron distribution function (EDF) measurements made by the SWEAP/SPAN electron sensors will be significantly affected. It is thus important to try to understand the extent and nature of such effects, and to remediate them as much as possible. To this end, we have incorporated magnetic fields and a model electrostatic potential field into particle tracing simulations to predict particle trajectories through the near spacecraft environment. These simulations allow us to estimate how the solid angle elements measured by SPAN deflect and stretch in the presence of these fields and therefore how and to what extent EDF measurements will be distorted. In this work, we demonstrate how this technique can be used to produce a `dewarping' correction factor. Further, we show that this factor can correct synthetic datasets simulating the warped EDFs that the SPAN instruments are likely to measure over a wide range of spacecraft potentials and plasma Debye lengths.

Development of a Tunnel Diode Resonator technique for magnetic measurements in Electrostatic Levitation chamber

NASA Astrophysics Data System (ADS)

Spyrison, N. S.; Prommapan, P.; Kim, H.; Maloney, J.; Rustan, G. E.; Kreyssig, A.; Goldman, A. I.; Prozorov, R.

2011-03-01

The incorporation of the Tunnel Diode Resonator (TDR) technique into an ElectroStatic Levitation (ESL) apparatus was explored. The TDR technique is known to operate and behave well at low temperatures with careful attention to coil-sample positioning in a dark, shielded environment. With these specifications a frequency resolution of 10-9 in a few seconds counting time can be achieved. Complications arise when this technique is applied in the ESL chamber where a sample of molten metal is levitating less then 10 mm from the coil in a large electrostatic field. We have tested a variety of coils unconventional to TDR; including Helmholtz pairs and Archimedean spiral coils. Work was supported by the Nation Science Foundation under grant DMR-08-17157

Cavallo's multiplier for in situ generation of high voltage

NASA Astrophysics Data System (ADS)

Clayton, S. M.; Ito, T. M.; Ramsey, J. C.; Wei, W.; Blatnik, M. A.; Filippone, B. W.; Seidel, G. M.

2018-05-01

A classic electrostatic induction machine, Cavallo's multiplier, is suggested for in situ production of very high voltage in cryogenic environments. The device is suitable for generating a large electrostatic field under conditions of very small load current. Operation of the Cavallo multiplier is analyzed, with quantitative description in terms of mutual capacitances between electrodes in the system. A demonstration apparatus was constructed, and measured voltages are compared to predictions based on measured capacitances in the system. The simplicity of the Cavallo multiplier makes it amenable to electrostatic analysis using finite element software, and electrode shapes can be optimized to take advantage of a high dielectric strength medium such as liquid helium. A design study is presented for a Cavallo multiplier in a large-scale, cryogenic experiment to measure the neutron electric dipole moment.

Long Range Debye-Hückel Correction for Computation of Grid-based Electrostatic Forces Between Biomacromolecules

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

Mereghetti, Paolo; Martinez, M.; Wade, Rebecca C.

Brownian dynamics (BD) simulations can be used to study very large molecular systems, such as models of the intracellular environment, using atomic-detail structures. Such simulations require strategies to contain the computational costs, especially for the computation of interaction forces and energies. A common approach is to compute interaction forces between macromolecules by precomputing their interaction potentials on three-dimensional discretized grids. For long-range interactions, such as electrostatics, grid-based methods are subject to finite size errors. We describe here the implementation of a Debye-Hückel correction to the grid-based electrostatic potential used in the SDA BD simulation software that was applied to simulatemore » solutions of bovine serum albumin and of hen egg white lysozyme.« less

Efficiency determination of an electrostatic lunar dust collector by discrete element method

NASA Astrophysics Data System (ADS)

Afshar-Mohajer, Nima; Wu, Chang-Yu; Sorloaica-Hickman, Nicoleta

2012-07-01

Lunar grains become charged by the sun's radiation in the tenuous atmosphere of the moon. This leads to lunar dust levitation and particle deposition which often create serious problems in the costly system deployed in lunar exploration. In this study, an electrostatic lunar dust collector (ELDC) is proposed to address the issue and the discrete element method (DEM) is used to investigate the effects of electrical particle-particle interactions, non-uniformity of the electrostatic field, and characteristics of the ELDC. The simulations on 20-μm-sized lunar particles reveal the electrical particle-particle interactions of the dust particles within the ELDC plates require 29% higher electrostatic field strength than that without the interactions for 100% collection efficiency. For the given ELDC geometry, consideration of non-uniformity of the electrostatic field along with electrical interactions between particles on the same ELDC geometry leads to a higher requirement of ˜3.5 kV/m to ensure 100% particle collection. Notably, such an electrostatic field is about 103 times less than required for electrodynamic self-cleaning methods. Finally, it is shown for a "half-size" system that the DEM model predicts greater collection efficiency than the Eulerian-based model at all voltages less than required for 100% efficiency. Halving the ELDC dimensions boosts the particle concentration inside the ELDC, as well as the resulting field strength for a given voltage. Though a lunar photovoltaic system was the subject, the results of this study are useful for evaluation of any system for collecting charged particles in other high vacuum environment using an electrostatic field.

The role of electrostatic charge in the adhesion of spherical particles onto planar surfaces in atmospheric systems

DOE PAGES

Kweon, Hyojin; Yiacoumi, Sotira Z.; Tsouris, Costas

2015-06-19

In this study, the influence of electrostatic charge on the adhesive force between spherical particles and planar surfaces in atmospheric systems was studied using atomic force microscopy. Electrical bias was applied to modify the surface charge, and it was found that application of a stronger positive bias to a particle induces a stronger total adhesive force. The sensitivity of the system to changes in the bias depended on the surface charge density. For larger-size particles, the contribution of the electrostatic force decreased, and the capillary force became the major contributor to the total adhesive force. The influence of water adsorptionmore » on the total adhesive force and, specifically, on the contribution of the electrostatic force depended on the hydrophobicity of interacting surfaces. For a hydrophilic surface, water adsorption either attenuated the surface charge or screened the effect of surface potential. An excessive amount of adsorbed water provided a path to surface charge leakage, which might cancel out the electrostatic force, leading to a reduction in the adhesive force. Theoretically calculated forces were comparable with measured adhesive forces except for mica which has a highly localized surface potential. The results of this study provide information on the behavior of charged colloidal particles in atmospheric systems.« less

Simulation of electrostatic ion instabilities in the presence of parallel currents and transverse electric fields

NASA Technical Reports Server (NTRS)

Nishikawa, K.-I.; Ganguli, G.; Lee, Y. C.; Palmadesso, P. J.

1989-01-01

A spatially two-dimensional electrostatic PIC simulation code was used to study the stability of a plasma equilibrium characterized by a localized transverse dc electric field and a field-aligned drift for L is much less than Lx, where Lx is the simulation length in the x direction and L is the scale length associated with the dc electric field. It is found that the dc electric field and the field-aligned current can together play a synergistic role to enable the excitation of electrostatic waves even when the threshold values of the field aligned drift and the E x B drift are individually subcritical. The simulation results show that the growing ion waves are associated with small vortices in the linear stage, which evolve to the nonlinear stage dominated by larger vortices with lower frequencies.

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments.

PubMed

Fisicaro, G; Genovese, L; Andreussi, O; Marzari, N; Goedecker, S

2016-01-07

The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the presence of applied electrochemical potentials, taking into account the non-trivial electrostatic screening coming from the solvent and the electrolytes. As a consequence, the electrostatic potential has to be found by solving the generalized Poisson and the Poisson-Boltzmann equations for neutral and ionic solutions, respectively. In the present work, solvers for both problems have been developed. A preconditioned conjugate gradient method has been implemented for the solution of the generalized Poisson equation and the linear regime of the Poisson-Boltzmann, allowing to solve iteratively the minimization problem with some ten iterations of the ordinary Poisson equation solver. In addition, a self-consistent procedure enables us to solve the non-linear Poisson-Boltzmann problem. Both solvers exhibit very high accuracy and parallel efficiency and allow for the treatment of periodic, free, and slab boundary conditions. The solver has been integrated into the BigDFT and Quantum-ESPRESSO electronic-structure packages and will be released as an independent program, suitable for integration in other codes.

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

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

Fisicaro, G., E-mail: giuseppe.fisicaro@unibas.ch; Goedecker, S.; Genovese, L.

2016-01-07

The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the presence of applied electrochemical potentials, taking into account the non-trivial electrostatic screening coming from the solvent and the electrolytes. As a consequence, the electrostatic potential has to be found by solving the generalized Poisson and the Poisson-Boltzmann equations for neutral and ionic solutions, respectively. In the present work, solvers for both problems have been developed. A preconditioned conjugate gradient method has been implemented for the solution of the generalized Poisson equation and themore » linear regime of the Poisson-Boltzmann, allowing to solve iteratively the minimization problem with some ten iterations of the ordinary Poisson equation solver. In addition, a self-consistent procedure enables us to solve the non-linear Poisson-Boltzmann problem. Both solvers exhibit very high accuracy and parallel efficiency and allow for the treatment of periodic, free, and slab boundary conditions. The solver has been integrated into the BigDFT and Quantum-ESPRESSO electronic-structure packages and will be released as an independent program, suitable for integration in other codes.« less

Environmental Electrometry with Luminescent Carbon Nanotubes.

PubMed

Noé, Jonathan C; Nutz, Manuel; Reschauer, Jonathan; Morell, Nicolas; Tsioutsios, Ioannis; Reserbat-Plantey, Antoine; Watanabe, Kenji; Taniguchi, Takashi; Bachtold, Adrian; Högele, Alexander

2018-06-25

We demonstrate that localized excitons in luminescent carbon nanotubes can be utilized to study electrostatic fluctuations in the nanotube environment with sensitivity down to the elementary charge. By monitoring the temporal evolution of the cryogenic photoluminescence from individual carbon nanotubes grown on silicon oxide and hexagonal boron nitride, we characterize the dynamics of charge trap defects for both dielectric supports. We find a one order of magnitude reduction in the photoluminescence spectral wandering for nanotubes on extended atomically flat terraces of hexagonal boron nitride. For nanotubes on hexagonal boron nitride with pronounced spectral fluctuations, our analysis suggests proximity to terrace ridges where charge fluctuators agglomerate to exhibit areal densities exceeding those of silicon oxide. Our results establish carbon nanotubes as sensitive probes of environmental charge fluctuations and highlight their potential for applications in electrometric nanodevices with all-optical readout.

Web servers and services for electrostatics calculations with APBS and PDB2PQR

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

Unni, Samir; Huang, Yong; Hanson, Robert M.

APBS and PDB2PQR are widely utilized free software packages for biomolecular electrostatics calculations. Using the Opal toolkit, we have developed a web services framework for these software packages that enables the use of APBS and PDB2PQR by users who do not have local access to the necessary amount of computational capabilities. This not only increases accessibility of the software to a wider range of scientists, educators, and students but it also increases the availability of electrostatics calculations on portable computing platforms. Users can access this new functionality in two ways. First, an Opal-enabled version of APBS is provided in currentmore » distributions, available freely on the web. Second, we have extended the PDB2PQR web server to provide an interface for the setup, execution, and visualization electrostatics potentials as calculated by APBS. This web interface also uses the Opal framework which ensures the scalability needed to support the large APBS user community. Both of these resources are available from the APBS/PDB2PQR website: http://www.poissonboltzmann.org/.« less

Charge regulation at semiconductor-electrolyte interfaces.

PubMed

Fleharty, Mark E; van Swol, Frank; Petsev, Dimiter N

2015-07-01

The interface between a semiconductor material and an electrolyte solution has interesting and complex electrostatic properties. Its behavior will depend on the density of mobile charge carriers that are present in both phases as well as on the surface chemistry at the interface through local charge regulation. The latter is driven by chemical equilibria involving the immobile surface groups and the potential determining ions in the electrolyte solution. All these lead to an electrostatic potential distribution that propagate such that the electrolyte and the semiconductor are dependent on each other. Hence, any variation in the charge density in one phase will lead to a response in the other. This has significant implications on the physical properties of single semiconductor-electrolyte interfaces and on the electrostatic interactions between semiconductor particles suspended in electrolyte solutions. The present paper expands on our previous publication (Fleharty et al., 2014) and offers new results on the electrostatics of single semiconductor interfaces as well as on the interaction of charged semiconductor colloids suspended in electrolyte solution. Copyright © 2014 Elsevier Inc. All rights reserved.

Electrostatics of the protein-water interface and the dynamical transition in proteins.

PubMed

Matyushov, Dmitry V; Morozov, Alexander Y

2011-07-01

Atomic displacements of hydrated proteins are dominated by phonon vibrations at low temperatures and by dissipative large-amplitude motions at high temperatures. A crossover between the two regimes is known as a dynamical transition. Recent experiments indicate a connection between the dynamical transition and the dielectric response of the hydrated protein. We analyze two mechanisms of the coupling between the protein atomic motions and the protein-water interface. The first mechanism considers viscoelastic changes in the global shape of the protein plasticized by its coupling to the hydration shell. The second mechanism involves modulations of the local motions of partial charges inside the protein by electrostatic fluctuations. The model is used to analyze mean-square displacements of iron of metmyoglobin reported by Mössbauer spectroscopy. We show that high displacement of heme iron at physiological temperatures is dominated by electrostatic fluctuations. Two onsets, one arising from the viscoelastic response and the second from electrostatic fluctuations, are seen in the temperature dependence of the mean-square displacements when the corresponding relaxation times enter the instrumental resolution window.

Electrostatics of the protein-water interface and the dynamical transition in proteins

NASA Astrophysics Data System (ADS)

Matyushov, Dmitry V.; Morozov, Alexander Y.

2011-07-01

Atomic displacements of hydrated proteins are dominated by phonon vibrations at low temperatures and by dissipative large-amplitude motions at high temperatures. A crossover between the two regimes is known as a dynamical transition. Recent experiments indicate a connection between the dynamical transition and the dielectric response of the hydrated protein. We analyze two mechanisms of the coupling between the protein atomic motions and the protein-water interface. The first mechanism considers viscoelastic changes in the global shape of the protein plasticized by its coupling to the hydration shell. The second mechanism involves modulations of the local motions of partial charges inside the protein by electrostatic fluctuations. The model is used to analyze mean-square displacements of iron of metmyoglobin reported by Mössbauer spectroscopy. We show that high displacement of heme iron at physiological temperatures is dominated by electrostatic fluctuations. Two onsets, one arising from the viscoelastic response and the second from electrostatic fluctuations, are seen in the temperature dependence of the mean-square displacements when the corresponding relaxation times enter the instrumental resolution window.

Web servers and services for electrostatics calculations with APBS and PDB2PQR

PubMed Central

Unni, Samir; Huang, Yong; Hanson, Robert; Tobias, Malcolm; Krishnan, Sriram; Li, Wilfred W.; Nielsen, Jens E.; Baker, Nathan A.

2011-01-01

APBS and PDB2PQR are widely utilized free software packages for biomolecular electrostatics calculations. Using the Opal toolkit, we have developed a Web services framework for these software packages that enables the use of APBS and PDB2PQR by users who do not have local access to the necessary amount of computational capabilities. This not only increases accessibility of the software to a wider range of scientists, educators, and students but it also increases the availability of electrostatics calculations on portable computing platforms. Users can access this new functionality in two ways. First, an Opal-enabled version of APBS is provided in current distributions, available freely on the web. Second, we have extended the PDB2PQR web server to provide an interface for the setup, execution, and visualization electrostatics potentials as calculated by APBS. This web interface also uses the Opal framework which ensures the scalability needed to support the large APBS user community. Both of these resources are available from the APBS/PDB2PQR website: http://www.poissonboltzmann.org/. PMID:21425296

Vertical electrostatic force in MEMS cantilever IR sensor

NASA Astrophysics Data System (ADS)

Rezadad, Imen; Boroumand Azad, Javaneh; Smith, Evan M.; Alhasan, Ammar; Peale, Robert E.

2014-06-01

A MEMS cantilever IR detector that repetitively lifts from the surface under the influence of a saw-tooth electrostatic force, where the contact duty cycle is a measure of the absorbed IR radiation, is analyzed. The design is comprised of three parallel conducting plates. Fixed buried and surface plates are held at opposite potential. A moveable cantilever is biased the same as the surface plate. Calculations based on energy methods with position-dependent capacity and electrostatic induction coefficients demonstrate the upward sign of the force on the cantilever and determine the force magnitude. 2D finite element method calculations of the local fields confirm the sign of the force and determine its distribution across the cantilever. The upward force is maximized when the surface plate is slightly larger than the other two. The electrostatic repulsion is compared with Casimir sticking force to determine the maximum useful contact area. MEMS devices were fabricated and the vertical displacement of the cantilever was observed in a number of experiments. The approach may be applied also to MEMS actuators and micromirrors.

Mechanism of reactant and product dissociation from the anthrax edema factor: a locally enhanced sampling and steered molecular dynamics study.

PubMed

Martínez, Leandro; Malliavin, Thérèse E; Blondel, Arnaud

2011-05-01

The anthrax edema factor is a toxin overproducing damaging levels of cyclic adenosine monophosphate (cAMP) and pyrophosphate (PPi) from ATP. Here, mechanisms of dissociation of ATP and products (cAMP, PPi) from the active site are studied using locally enhanced sampling (LES) and steered molecular dynamics simulations. Various substrate conformations and ionic binding modes found in crystallographic structures are considered. LES simulations show that PPi and cAMP dissociate through different solvent accessible channels, while ATP dissociation requires significant active site exposure to solvent. The ionic content of the active site directly affects the dissociation of ATP and products. Only one ion dissociates along with ATP in the two-Mg(2+) binding site, suggesting that the other ion binds EF prior to ATP association. Dissociation of reaction products cAMP and PPi is impaired by direct electrostatic interactions between products and Mg(2+) ions. This provides an explanation for the inhibitory effect of high Mg(2+) concentrations on EF enzymatic activity. Breaking of electrostatic interactions is dependent on a competitive binding of water molecules to the ions, and thus on the solvent accessibility of the active site. Consequently, product dissociation seems to be a two-step process. First, ligands are progressively solvated while preserving the most important electrostatic interactions, in a process that is dependent on the flexibility of the active site. Second, breakage of the electrostatic bonds follows, and ligands diffuse into solvent. In agreement with this mechanism, product protonation facilitates dissociation.

Exploring 12'-apo-beta-carotenoic-12'-acid as an ultrafast polarity probe for ionic liquids.

PubMed

Lohse, Peter W; Bürsing, Reinhard; Lenzer, Thomas; Oum, Kawon

2008-03-13

The ultrafast excited-state dynamics of the carbonyl-containing carotenoid 12'-apo-beta-carotenoic-12'-acid (12'CA) have been used for probing the microscopic environment in various ionic liquids (ILs). The following IL cations were investigated: 1,3-di-n-alkyl-imidazolium featuring different n-alkyl chain lengths and also additional methylation at the C2 position, triethylsulfonium, as well as two tetraalkylammonium ions. These were combined with different anions: [BF4]-, [PF6]-, ethyl sulfate ([EtOSO3]-), and bis(trifluoromethylsulfonyl)amide ([Tf2N]-). The probe molecule was excited via the S0 --> S2 transition at 425 or 430 nm, and the characteristic stimulated emission decay of the low-lying excited electronic S1/ICT (intramolecular charge transfer) state of 12'CA was monitored in the near IR (850 or 860 nm). Its lifetime tau1 is sensitive to the micropolarity-induced stabilization of S1/ICT relative to S0. The lifetime tau1 of the S1/ICT state varies only moderately in all ionic liquids studied here ( approximately 40-110 ps), which lies in the range between ethanol (109 ps) and methanol (49 ps). While organic solvents show an excellent correlation of tau1 with the solvent polarity function Deltaf = (epsilon - 1)/(epsilon + 2) - (n2 - 1)/(n2 + 2), where epsilon and n are the static dielectric constant and the refractive index of the solvent, respectively, this is not the case for ILs. This is due to dominant local electrostatic probe-cation interactions which cannot be easily quantified by macroscopic quantities. Methylation at the C2 position of 1,3-di-n-alkyl-imidazolium reduces the accessibility of the cation and therefore the electrostatic stabilization of the probe, resulting in an increase of tau1. A similar increase is observed upon extension of one of the n-alkyl chains from ethyl to n-decyl. Tetraalkylammonium ILs show an increased tau1 probably due to their more delocalized positive charge which cannot interact so favorably with the probe, in contrast to trialkylsulfonium ILs where the charge is more localized on the sulfur atom. The dependence of tau1 on the IL anion is much weaker, the only notable exception being [EtOSO3]-, where 12'CA experiences a less polar local environment than expected on the basis of extrapolated static dielectric constants. This is possibly due to the competition of the anion and probe for the cation interaction sites. Considerable electrostatic probe-cation interactions can be also introduced by addition of large amounts of LiClO4 salt to ethanol and diethyl ether. In this case, tau1 also strongly decreases, indicating an efficient coordination of Li+ cation(s) with the carbonyl oxygen at the negative end of the probe molecule. The S1/ICT --> S0 internal conversion of the 12'CA probe in ILs accelerates with increasing temperature, which can be characterized by an apparent activation energy of a few kJ mol-1, which is expected for energy-dependent nonradiative processes.

An electrostatic glass actuator for ultrahigh vacuum: A rotating light trap for continuous beams of laser-cooled atoms.

PubMed

Füzesi, F; Jornod, A; Thomann, P; Plimmer, M D; Dudle, G; Moser, R; Sache, L; Bleuler, H

2007-10-01

This article describes the design, characterization, and performance of an electrostatic glass actuator adapted to an ultrahigh vacuum environment (10(-8) mbar). The three-phase rotary motor is used to drive a turbine that acts as a velocity-selective light trap for a slow continuous beam of laser-cooled atoms. This simple, compact, and nonmagnetic device should find applications in the realm of time and frequency metrology, as well as in other areas of atomic, molecular physics and elsewhere.

Thermal energy harvesters with piezoelectric or electrostatic transducer

NASA Astrophysics Data System (ADS)

Prokaryn, Piotr; Domański, Krzysztof; Marchewka, Michał; Tomaszewski, Daniel; Grabiec, Piotr; Puscasu, Onoriu; Monfray, Stéphane; Skotnicki, Thomas

2014-08-01

This paper describes the idea of the energy harvester which converts thermal gradient present in environment into electricity. Two kinds of such devices are proposed and their prototypes are shown and discussed. The main parts of harvesters are bimetallic spring, piezoelectric transducer or electrostatic transducer with electret. The applied piezomembrane was commercial available product but electrets was made by authors. In the paper a fabrication procedure of electrets formed by the corona discharge process is described. Devices were compared in terms of generated power, charging current, and the voltage across a storage capacitor.

Inter-subunit electrostatic interactions in ferritin molecule: comparison with inter-molecular interactions in crystals

NASA Astrophysics Data System (ADS)

Takahashi, Takuya; Hogyoku, Michiru; Nagayama, Kuniaki

1996-10-01

We evaluated the contribution of electrostatic interactions to the stability of macromolecular assembly in a horse L ferritin molecule composed of 24 subunits and the three-dimensional crystal of the ferritin molecules with numerical calculation of Poisson-Boltzmann equation based on dielectric model. The calculation showed that the electrostatic energy both favors the assembly of the 24 subunits and the crystalline assembly of the ferritin molecules (i.e., 24-mers). Short-range interactions less than 5 Å such as salt bridges and hydrogen bonds were important for both the subunit assembly and the crystalline assembly. To elucidate the strong stabilization by electrostatic interactions in both the ferritin 24-mer and its crystal, we analyzed the contribution of individual atoms. It revealed that the stabilization was arising from buried salt bridges or hydrogen bonds, which yielded more than 5 kcal/mol in some interactions. These large electrostatic stabilization and also the unexpected small ionic strength dependence was different from those of bovine pancreatic trypsin inhibitor (BPTI) orthorhombic and pig-insulin cubic crystals previously calculated. We also evaluated changes of the accessible surface area (ASA) and hydration free energy in accordance with the process of the subunit assembly. The change of hydration free energy, which was very large (i.e. ˜ + 100 kcal/mol/subunit) and unfavorable for the assembly, was proportional to the electrostatic hydration energy (i.e. Born energy change in hydration process). Hydrophobic groups were likely to appear more frequently than hydrophilic groups at the subunit interfaces. These results suggest that the molecular structure of the ferritin 24-mer and the crystal structure of the 24-mers were both stabilized by local electrostatic interactions, in particular. We view protein crystals as an extension of the protein oligomer to an infinite number of subunits association.

Bio-amplifier with Driven Shield Inputs to Reduce Electrical Noise and its Application to Laboratory Teaching of Electrophysiology

PubMed Central

Matsuzaka, Yoshiya; Ichihara, Toshiaki; Abe, Toshihiko; Mushiake, Hajime

2012-01-01

We describe a custom-designed bio-amplifier and its use in teaching neurophysiology to undergraduate students. The amplifier has the following features: 1) differential amplification with driven shield inputs, which makes it workable even in electrically unshielded environments, 2) high input impedance to allow recordings of small signals through high signal source impedance, 3) dual fixed frequency bandpass filters (1–340Hz for surface EMG, EEG, local field potential etc and 320Hz – 3.4kHz for neuronal action potential recording) and independent gain controllers (up to x107,000) to allow the recording of different signals from the same source (e.g., local field potential and spiking activity of neurons), and 4) printed circuit board technology for easy replication with consistent quality. We compared its performance with a commercial amplifier in an electrically noisy environment. Even without any electrostatic shield, it recorded clear electromyographic activity with little interference from other electric appliances. In contrast, the commercial amplifier’s performance severely deteriorated under the same condition. We used this amplifier to build a computer-controlled stimulation and measurement system for electroencephalographic recordings by undergraduate students. The students successfully recorded various sensory evoked potentials with clarity that otherwise would have required costly instruments. This amplifier is a low-cost yet reliable instrument for electro-physiological recording both in education and research. PMID:23504543

pH triggered in vivo photothermal therapy and fluorescence nanoplatform of cancer based on responsive polymer-indocyanine green integrated reduced graphene oxide.

PubMed

Sharker, Shazid Md; Lee, Jung Eun; Kim, Sung Han; Jeong, Ji Hoon; In, Insik; Lee, Haeshin; Park, Sung Young

2015-08-01

We have synthesized a pH-dependent, NIR-sensitive, reduced graphene oxide (rGO) hybrid nano-composite via electrostatic interaction with indocyanine green (ICG) which is designed not only to destroy localized cancer cells but also be minimally invasive to surrounding normal cells. The near-infrared (NIR) irradiated hybrid nano-composites showed pH dependent photo-thermal heat generation capability from pH 5.0 to 7.4 due to the pH response relief and quenching effects of poly(2-dimethyl amino ethyl methacrylate) [poly(PDMAEMA)] with ICG on a single rGO sheet. This pH-triggered relief and quenching mechanism regulated in vitro photo-thermolysis as the pH changed from 5.0 to 7.4. The in vitro cellular uptake and confocal laser scan microscopic (CLSM) images at different pH values show promise for environment sensitive bio-imaging. The NIR-absorbing hybrid nanomaterials showed a remarkably improved in vitro cancer cell targeted photothermal destruction compared to free ICG. Upon local NIR irradiation, these hybrid nano-composites-treated tumors showed necrotic, shrunken, ablation of malignant cells and totally healed after 18 days treatment. Our finding regarding the acidic pH stimulus of cancer cellular environment has proven to be a wining platform for the fight against cancer. Copyright © 2015 Elsevier Ltd. All rights reserved.

Meeting the Grand Challenge of Protecting Astronauts Health: Electrostatic Active Space Radiation Shielding for Deep Space Missions

NASA Technical Reports Server (NTRS)

Tripathi, Ram K.

2016-01-01

This report describes the research completed during 2011 for the NASA Innovative Advanced Concepts (NIAC) project. The research is motivated by the desire to safely send humans in deep space missions and to keep radiation exposures within permitted limits. To this end current material shielding, developed for low earth orbit missions, is not a viable option due to payload and cost penalties. The active radiation shielding is the path forward for such missions. To achieve active space radiation shielding innovative large lightweight gossamer space structures are used. The goal is to deflect enough positive ions without attracting negatively charged plasma and to investigate if a charged Gossamer structure can perform charge deflections without significant structural instabilities occurring. In this study different innovative configurations are explored to design an optimum active shielding. In addition, to establish technological feasibility experiments are performed with up to 10kV of membrane charging, and an electron flux source with up to 5keV of energy and 5mA of current. While these charge flux energy levels are much less than those encountered in space, the fundamental coupled interaction of charged Gossamer structures with the ambient charge flux can be experimentally investigated. Of interest are, will the EIMS remain inflated during the charge deflections, and are there visible charge flux interactions. Aluminum coated Mylar membrane prototype structures are created to test their inflation capability using electrostatic charging. To simulate the charge flux, a 5keV electron emitter is utilized. The remaining charge flux at the end of the test chamber is measured with a Faraday cup mounted on a movable boom. A range of experiments with this electron emitter and detector were performed within a 30x60cm vacuum chamber with vacuum environment capability of 10-7 Torr. Experiments are performed with the charge flux aimed at the electrostatically inflated membrane structure (EIMS) in both charged and uncharged configurations. The amount of charge shielding behind and around the EIMS was studied for different combinations of membrane structure voltages and electron energies. Both passive and active shielding were observed, with active shielding capable of deflecting nearly all incoming electrons. The pattern of charge distribution around the structure was studied as well as the stability of the structures in the charge flow. The charge deflection experiments illustrate that the EIMS remain inflated during charge deflection, but will experience small amplitude oscillations. Investigations were performed to determine a potential cause of the vibrations. It is postulated these vibrations are due to the charge flux causing local membrane charge distribution changes. As the membrane structure inflation pressure is changed, the shape responds, and causes the observed sustained vibration. Having identified this phenomenon is important when considering electrostatically inflated membrane structures (EIMS) in a space environment. Additionally, this project included a study of membrane material impacts, specifically the impact of membrane thickness. Extremely thin materials presented new challenges with vacuum preparation techniques and rapid charging. The thinner and lighter membrane materials were successfully inflated using electrostatic forces in a vacuum chamber. However, care must be taken when varying the potentials of such lighter structures as the currents can cause local heating and melting of the very thin membranes. Lastly, a preliminary analysis is performed to study rough order of magnitude power requirements for using EIMS for radiation shielding. The EIMS power requirement becomes increasingly more challenging as the spacecraft voltage is increased. As a result, the emphasis is on the deflection of charges away from the spacecraft rather than totally stopping them. This significantly alleviates the initial power requirements. With modest technological development(s) active shielding is emerging to be a viable option.

Self-organization of grafted polyelectrolyte layers via the coupling of chemical equilibrium and physical interactions.

PubMed

Tagliazucchi, Mario; de la Cruz, Mónica Olvera; Szleifer, Igal

2010-03-23

The competition between chemical equilibrium, for example protonation, and physical interactions determines the molecular organization and functionality of biological and synthetic systems. Charge regulation by displacement of acid-base equilibrium induced by changes in the local environment provides a feedback mechanism that controls the balance between electrostatic, van der Waals, steric interactions and molecular organization. Which strategies do responsive systems follow to globally optimize chemical equilibrium and physical interactions? We address this question by theoretically studying model layers of end-grafted polyacids. These layers spontaneously form self-assembled aggregates, presenting domains of controlled local pH and whose morphologies can be manipulated by the composition of the solution in contact with the film. Charge regulation stabilizes micellar domains over a wide range of pH by reducing the local charge in the aggregate at the cost of chemical free energy and gaining in hydrophobic interactions. This balance determines the boundaries between different aggregate morphologies. We show that a qualitatively new form of organization arises from the coupling between physical interactions and protonation equilibrium. This optimization strategy presents itself with polyelectrolytes coexisting in two different and well-defined protonation states. Our results underline the need of considering the coupling between chemical equilibrium and physical interactions due to their highly nonadditive behavior. The predictions provide guidelines for the creation of responsive polymer layers presenting self-organized patterns with functional properties and they give insights for the understanding of competing interactions in highly inhomogeneous and constrained environments such as those relevant in nanotechnology and those responsible for biological cells function.

Long range Debye-Hückel correction for computation of grid-based electrostatic forces between biomacromolecules

PubMed Central

2014-01-01

Background Brownian dynamics (BD) simulations can be used to study very large molecular systems, such as models of the intracellular environment, using atomic-detail structures. Such simulations require strategies to contain the computational costs, especially for the computation of interaction forces and energies. A common approach is to compute interaction forces between macromolecules by precomputing their interaction potentials on three-dimensional discretized grids. For long-range interactions, such as electrostatics, grid-based methods are subject to finite size errors. We describe here the implementation of a Debye-Hückel correction to the grid-based electrostatic potential used in the SDA BD simulation software that was applied to simulate solutions of bovine serum albumin and of hen egg white lysozyme. Results We found that the inclusion of the long-range electrostatic correction increased the accuracy of both the protein-protein interaction profiles and the protein diffusion coefficients at low ionic strength. Conclusions An advantage of this method is the low additional computational cost required to treat long-range electrostatic interactions in large biomacromolecular systems. Moreover, the implementation described here for BD simulations of protein solutions can also be applied in implicit solvent molecular dynamics simulations that make use of gridded interaction potentials. PMID:25045516

MEMS deformable mirror embedded wavefront sensing and control system

NASA Astrophysics Data System (ADS)

Owens, Donald; Schoen, Michael; Bush, Keith

2006-01-01

Electrostatic Membrane Deformable Mirror (MDM) technology developed using silicon bulk micro-machining techniques offers the potential of providing low-cost, compact wavefront control systems for diverse optical system applications. Electrostatic mirror construction using bulk micro-machining allows for custom designs to satisfy wavefront control requirements for most optical systems. An electrostatic MDM consists of a thin membrane, generally with a thin metal or multi-layer high-reflectivity coating, suspended over an actuator pad array that is connected to a high-voltage driver. Voltages applied to the array elements deflect the membrane to provide an optical surface capable of correcting for measured optical aberrations in a given system. Electrostatic membrane DM designs are derived from well-known principles of membrane mechanics and electrostatics, the desired optical wavefront control requirements, and the current limitations of mirror fabrication and actuator drive electronics. MDM performance is strongly dependent on mirror diameter and air damping in meeting desired spatial and temporal frequency requirements. In this paper, we present wavefront control results from an embedded wavefront control system developed around a commercially available high-speed camera and an AgilOptics Unifi MDM driver using USB 2.0 communications and the Linux development environment. This new product, ClariFast TM, combines our previous Clarifi TM product offering into a faster more streamlined version dedicated strictly to Hartmann Wavefront sensing.

Effects of chemical releases by the STS-3 Orbiter on the ionosphere

NASA Technical Reports Server (NTRS)

Pickett, J. S.; Murphy, G. B.; Kurth, W. S.; Goertz, C. K.; Shawhan, S. D.

1983-01-01

The Plasma Diagnostics Package, flown aboard STS-3 as part of the first Shuttle payload (OSS-1), recorded the effects of various chemical releases from the Orbiter. Changes in the plasma environment was observed during flash evaporator system releases, water dumps and maneuvering thruster operations. During flash evaporator operations, broadband Orbiter-generated electrostatic noise was enhanced and plasma density irregularities were observed to increase by 3 to 30 times with a spectrum which rose steeply and peaked below 6 Hz. In the case of water dumps, background electrostatic noise was enhanced at frequencies below about 3 kHz and suppressed at frequencies above 2 kHz. Thruster activity also stimulated electrostatic noise with a spectrum which peaked at approximately 0.5 kHz. In addition, ions with energies up to 1 keV were seen during some thruster events.

Automated Electrostatics Environmental Chamber

NASA Technical Reports Server (NTRS)

Calle, Carlos; Lewis, Dean C.; Buchanan, Randy K.; Buchanan, Aubri

2005-01-01

The Mars Electrostatics Chamber (MEC) is an environmental chamber designed primarily to create atmospheric conditions like those at the surface of Mars to support experiments on electrostatic effects in the Martian environment. The chamber is equipped with a vacuum system, a cryogenic cooling system, an atmospheric-gas replenishing and analysis system, and a computerized control system that can be programmed by the user and that provides both automation and options for manual control. The control system can be set to maintain steady Mars-like conditions or to impose temperature and pressure variations of a Mars diurnal cycle at any given season and latitude. In addition, the MEC can be used in other areas of research because it can create steady or varying atmospheric conditions anywhere within the wide temperature, pressure, and composition ranges between the extremes of Mars-like and Earth-like conditions.

Spectral properties of Langmuir and beam-mode waves observed inside terrestrial foreshock by Cluster spacecraf

NASA Astrophysics Data System (ADS)

Pisa, D.; Soucek, J.; Santolik, O.

2016-12-01

Electrostatic plasma waves are commonly observed in the upstream regions of planetary shocks. Solar wind electrons accelerated at the shock front are reflected back into the solar wind and form electron beams. The electron distribution becomes unstable and electrostatic waves are generated inside the foreshock region. The processes of generation and evolution of electrostatic waves significantly depend on the solar wind plasma conditions and generally exhibit complex behavior. Langmuir waves can be identified as intense narrowband emission at the local plasma frequency and weaker broadband beam-mode waves below and above the plasma frequency deeper in the downstream region. We present a long-term survey of Langmuir and beam-mode waves in the vicinity of the plasma frequency observed upstream of the terrestrial bow shock by the Cluster spacecraft. Using solar wind data and bow shock positions from OMNI, as well as in-situ measurements of interplanetary magnetic field, we have mapped all available spacecraft positions into foreshock coordinates. For a study of plasma waves, we have used spectra and local plasma frequencies obtained from a passive and active mode of the WHISPER instrument. We show a spatial distribution of wave frequencies and spectral widths as a function of foreshock positions and solar wind conditions.

Competition Between Resonant Plasmonic Coupling and Electrostatic Interaction in Reduced Graphene Oxide Quantum Dots.

PubMed

Karna, Sanjay; Mahat, Meg; Choi, Tae-Youl; Shimada, Ryoko; Wang, Zhiming; Neogi, Arup

2016-11-22

The light emission from reduced graphene oxide quantum dots (rGO-QDs) exhibit a significant enhancement in photoluminescence (PL) due to localized surface plasmon (LSP) interactions. Silver and gold nanoparticles (NPs) coupled to rGO nanoparticles exhibit the effect of resonant LSP coupling on the emission processes. Enhancement of the radiative recombination rate in the presence of Ag-NPs induced LSP tuned to the emission energy results in a four-fold increase in PL intensity. The localized field due to the resonantly coupled LSP modes induces n-π* transitions that are not observed in the absence of the resonant interaction of the plasmons with the excitons. An increase in the density of the Ag-NPs result in a detuning of the LSP energy from the emission energy of the nanoparticles. The detuning is due to the cumulative effect of the red-shift in the LSP energy and the electrostatic field induced blue shift in the PL energy of the rGO-QDs. The detuning quenches the PL emission from rGO-QDs at higher concentration of Ag NPs due to non-dissipative effects unlike plasmon induced Joule heating that occurs under resonance conditions. An increase in Au nanoparticles concentration results in an enhancement of PL emission due to electrostatic image charge effect.

A highly modular beamline electrostatic levitation facility, optimized for in situ high-energy x-ray scattering studies of equilibrium and supercooled liquids

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

Mauro, N.A.; Kelton, K.F.

2011-10-27

High-energy x-ray diffraction studies of metallic liquids provide valuable information about structural evolution on the atomic length scale, leading to insights into the origin of the nucleation barrier and the processes of supercooling and glass formation. The containerless processing of the beamline electrostatic levitation (BESL) facility allows coordinated thermophysical and structural studies of equilibrium and supercooled liquids to be made in a contamination-free, high-vacuum ({approx}10{sup -8} Torr) environment. To date, the incorporation of electrostatic levitation facilities into synchrotron beamlines has been difficult due to the large footprint of the apparatus and the difficulties associated with its transportation and implementation. Here,more » we describe a modular levitation facility that is optimized for diffraction studies of high-temperature liquids at high-energy synchrotron beamlines. The modular approach used in the apparatus design allows it to be easily transported and quickly setup. Unlike most previous electrostatic levitation facilities, BESL can be operated by a single user instead of a user team.« less

Primary role of the electrostatic contributions in a rational growth of hysteresis loop in spin-crossover Fe(II) complexes.

PubMed

Kepenekian, Mikaël; Le Guennic, Boris; Robert, Vincent

2009-08-19

We report a comprehensive analysis of the hysteresis behavior in a series of well-characterized spin-crossover Fe(II) materials. On the basis of the available X-ray data and multireference CASSCF (complete active space self-consistent field) calculations, we show that the growth of the hysteresis loop is controlled by electrostatic contributions. These environment effects turn out to be deeply modified as the crystal structure changes along the spin transition. Our theoretical inspection demonstrates the synergy between weak bonds and electrostatic interactions in the growth of hysteresis behavior. Quantitatively, it is suggested that the electrostatic contributions significantly enhance the cooperativity factor while weak bonds are determinant in the structuration of the 3D networks. Our picture does not rely on any parametrization but uses the microscopic information to derive an expression for the cooperativity parameter. The calculated values are in very good agreement with the experimental observations. Such inspection can thus be carried out to anticipate the hysteresis behavior of this intriguing class of materials.

Environmentally sensitive theory of electronic and optical transitions in atomically thin semiconductors

NASA Astrophysics Data System (ADS)

Cho, Yeongsu; Berkelbach, Timothy C.

2018-01-01

We present an electrostatic theory of band-gap renormalization in atomically thin semiconductors that captures the strong sensitivity to the surrounding dielectric environment. In particular, our theory aims to correct known band gaps, such as that of the three-dimensional bulk crystal. Combining our quasiparticle band gaps with an effective-mass theory of excitons yields environmentally sensitive optical gaps as would be observed in absorption or photoluminescence. For an isolated monolayer of MoS2, the presented theory is in good agreement with ab initio results based on the G W approximation and the Bethe-Salpeter equation. We find that changes in the electronic band gap are almost exactly offset by changes in the exciton binding energy such that the energy of the first optical transition is nearly independent of the electrostatic environment, rationalizing experimental observations.

Electrostatic Solitary Waves in the Solar Wind: Evidence for Instability at Solar Wind Current Sheets

NASA Technical Reports Server (NTRS)

Malaspina, David M.; Newman, David L.; Wilson, Lynn Bruce; Goetz, Keith; Kellogg, Paul J.; Kerstin, Kris

2013-01-01

A strong spatial association between bipolar electrostatic solitary waves (ESWs) and magnetic current sheets (CSs) in the solar wind is reported here for the first time. This association requires that the plasma instabilities (e.g., Buneman, electron two stream) which generate ESWs are preferentially localized to solar wind CSs. Distributions of CS properties (including shear angle, thickness, solar wind speed, and vector magnetic field change) are examined for differences between CSs associated with ESWs and randomly chosen CSs. Possible mechanisms for producing ESW-generating instabilities at solar wind CSs are considered, including magnetic reconnection.

Modeling salt-mediated electrostatics of macromolecules: the discrete surface charge optimization algorithm and its application to the nucleosome.

PubMed

Beard, D A; Schlick, T

2001-01-01

Much progress has been achieved on quantitative assessment of electrostatic interactions on the all-atom level by molecular mechanics and dynamics, as well as on the macroscopic level by models of continuum solvation. Bridging of the two representations-an area of active research-is necessary for studying integrated functions of large systems of biological importance. Following perspectives of both discrete (N-body) interaction and continuum solvation, we present a new algorithm, DiSCO (Discrete Surface Charge Optimization), for economically describing the electrostatic field predicted by Poisson-Boltzmann theory using a discrete set of Debye-Hückel charges distributed on a virtual surface enclosing the macromolecule. The procedure in DiSCO relies on the linear behavior of the Poisson-Boltzmann equation in the far zone; thus contributions from a number of molecules may be superimposed, and the electrostatic potential, or equivalently the electrostatic field, may be quickly and efficiently approximated by the summation of contributions from the set of charges. The desired accuracy of this approximation is achieved by minimizing the difference between the Poisson-Boltzmann electrostatic field and that produced by the linearized Debye-Hückel approximation using our truncated Newton optimization package. DiSCO is applied here to describe the salt-dependent electrostatic environment of the nucleosome core particle in terms of several hundred surface charges. This representation forms the basis for modeling-by dynamic simulations (or Monte Carlo)-the folding of chromatin. DiSCO can be applied more generally to many macromolecular systems whose size and complexity warrant a model resolution between the all-atom and macroscopic levels. Copyright 2000 John Wiley & Sons, Inc.

Suppressing Klein tunneling in graphene using a one-dimensional array of localized scatterers.

PubMed

Walls, Jamie D; Hadad, Daniel

2015-02-13

Graphene's unique physical and chemical properties make it an attractive platform for use in micro- and nanoelectronic devices. However, electrostatically controlling the flow of electrons in graphene can be challenging as a result of Klein tunneling, where electrons normally incident to a one-dimensional potential barrier of height V are perfectly transmitted even as V → ∞. In this study, theoretical and numerical calculations predict that the transmission probability for an electron wave normally incident to a one-dimensional array of localized scatterers can be significantly less than unity when the electron wavelength is smaller than the spacing between scatterers. In effect, placing periodic openings throughout a potential barrier can, somewhat counterintuitively, decrease transmission in graphene. Our results suggest that electrostatic potentials with spatial variations on the order of the electron wavelength can suppress Klein tunneling and could find applications in developing graphene electronic devices.

Ab initio study of the electrostatic multipole nature of torsional potentials in CH3SSCH3, CH3SSH, and HOOH

NASA Technical Reports Server (NTRS)

Sokalski, W. A.; Lai, J.; Luo, N.; Sun, S.; Shibata, M.; Ornstein, R.; Rein, R.

1991-01-01

The origin of torsional potentials in H3CSSCH3, H3CSSH, and HOOH and the anisotropy of the local charge distribution has been analyzed in terms of atomic multipoles calculated from the ab initio LCAO-MO-SCF wave function in the 6-31G* basis set. The results indicate that for longer -S-S-bonds the major contribution to these torsional barriers are electrostatic interactions of the atomic multipoles located on two atoms forming the rotated bond. This finding demonstrates the important role of electrostatic 1-2 interatomic interactions, usually neglected in conformational studies. It also opens the possibility to derive directly from accurate ab initio wave functions a simple nonempirical torsional potential involving atomic multipoles of two bonded atoms defining the torsional angle. For shorter -O-O- bonds, use of more precise models and inclusion of 1-3 interactions seems to be necessary.

Dynamical transition, hydrophobic interface, and the temperature dependence of electrostatic fluctuations in proteins.

PubMed

Lebard, David N; Matyushov, Dmitry V

2008-12-01

Molecular dynamics simulations have revealed a dramatic increase, with increasing temperature, of the amplitude of electrostatic fluctuations caused by water at the active site of metalloprotein plastocyanin. The increased breadth of electrostatic fluctuations, expressed in terms of the reorganization energy of changing the redox state of the protein, is related to the formation of the hydrophobic protein-water interface, allowing large-amplitude collective fluctuations of the water density in the protein's first solvation shell. On top of the monotonic increase of the reorganization energy with increasing temperature, we have observed a spike at approximately 220 K also accompanied by a significant slowing of the exponential collective Stokes shift dynamics. In contrast to the local density fluctuations of the hydration-shell waters, these spikes might be related to the global property of the water solvent crossing the Widom line or undergoing a weak first-order transition.

Solar wind pickup of ionized Venus exosphere atoms

NASA Technical Reports Server (NTRS)

Curtis, S. A.

1981-01-01

Previous calculations of electrostatic and electromagnetic growth rates for plasma instabilities have neglected the thermal spread of the distribution function of the planetary ions. We consider the effects of finite temperatures for exospheric ions borne in the solar wind. Specifically, growth rates are calculated for electromagnetic instabilities in the low-frequency case for Alfven waves and the intermediate frequency case for whistlers. Also, electrostatic growth rates are calculated for the intermediate frequency regime. From these growth rates, estimates are derived for the pickup times of the planetary ions. The electromagnetic instabilities are shown to produce the most rapid pickup. In the situation where the angle between the local Venus magnetic field and the plasma flow direction is small, the pickup times for both electromagnetic and electrostatic instabilities become very long. A possible consequence of this effect is to produce regions of enhanced planetary ion density in favorable Venus magnetic field-solar wind flow geometries.

Local probe microscopic studies on Al-doped ZnO: Pseudoferroelectricity and band bending at grain boundaries

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

Kumar, Mohit; Basu, Tanmoy; Som, Tapobrata, E-mail: tsom@iopb.res.in

2016-01-07

In this paper, based on piezoforce measurements, we show the presence of opposite polarization at grains and grain boundaries of Al-doped ZnO (AZO). The polarization can be flipped by 180° in phase by switching the polarity of the applied electric field, revealing the existence of nanoscale pseudoferroelectricity in AZO grown on Pt/TiO{sub 2}/SiO{sub 2}/Si substrate. We also demonstrate an experimental evidence on local band bending at grain boundaries of AZO films using conductive atomic force microscopy and Kelvin probe force microscopy. The presence of an opposite polarization at grains and grain boundaries gives rise to a polarization-driven barrier formation atmore » grain boundaries. With the help of conductive atomic force microscopy, we show that the polarization-driven barrier along with the defect-induced electrostatic potential barrier account for the measured local band bending at grain boundaries. The present study opens a new avenue to understand the charge transport in light of both polarization and electrostatic effects.« less

Local Imaging of Optoelectronic Properties and Film Degradation in Polymer/Fullerene Solar Cells with Electrostatic Force Microscopy

NASA Astrophysics Data System (ADS)

Cox, Phillip Alexander

With power conversion efficiencies on the rise, organic photovoltaics (OPVs) hold promise as a next-generation thin-film solar technology. However, both device performance and stability are inextricably linked to local film structure. Methods capable of probing nanoscale electronic properties as a function of film structure are thus a crucial component of the rational design of efficient and robust devices. This dissertation describes the use of three scanning probe methods for studying local charge generation and photodegradation in polymer/fullerene solar cells. First, we show that time-resolved electrostatic force microscopy (trEFM) is capable of resolving local photocurrent from sub-bandgap excitation down to attoampere level currents, a result unattainable by traditional contact-mode methods. We find that the local charging rates measured with trEFM are proportional to external quantum efficiency (EQE) measurements made on completed devices, making trEFM images equivalent to local EQE maps across the entire solar spectrum. For both phase-segregated and well-mixed MDMO-PPV:PCBM film morphologies, we show that the local distribution of photocurrent is invariant to excitation wavelength, providing local evidence for the controversial result that the probability of generating separated charge carriers does not depend on whether excitons are formed at the singlet state or charge transfer state. Next, we describe how local dissipation imaging can be performed with commercially-available frequency-modulated electrostatic force microscopy (FM-EFM) and show that dissipation maps are highly sensitive to photo-oxidative effects in organic semiconductors. We show that photo-oxidation induced changes in cantilever energy dissipation are proportional to device performance losses. We further develop dissipation imaging by implementing ringdown imaging, which directly measures the quality factor of the cantilever, enabling quantitative dissipation mapping. Using organic photovoltaic materials as a testbed, we study macroscopic device degradation as a function of photooxidation for three different film morphologies. According to EQE measurements, we find that the stability of the macroscopic devices is very sensitive to processing conditions, with films processed with the solvent additive 1,8-diiodooctane being the most stable. At the microscopic level, we compare the evolution of cantilever power dissipation as a function of photochemical degradation for three different polymer/fullerene blend morphologies, and show that the evolution of local power dissipation correlates with device stability. Lastly, we show that cantilever power dissipation increases more rapidly over large fullerene aggregates than in well-mixed polymer/fullerene regions, suggesting that local photochemistry on the fullerene contributes strongly to the dissipation signal.

Electrostatic Steering Accelerates C3d:CR2 Association.

PubMed

Mohan, Rohith R; Huber, Gary A; Morikis, Dimitrios

2016-08-25

Electrostatic effects are ubiquitous in protein interactions and are found to be pervasive in the complement system as well. The interaction between complement fragment C3d and complement receptor 2 (CR2) has evolved to become a link between innate and adaptive immunity. Electrostatic interactions have been suggested to be the driving factor for the association of the C3d:CR2 complex. In this study, we investigate the effects of ionic strength and mutagenesis on the association of C3d:CR2 through Brownian dynamics simulations. We demonstrate that the formation of the C3d:CR2 complex is ionic strength-dependent, suggesting the presence of long-range electrostatic steering that accelerates the complex formation. Electrostatic steering occurs through the interaction of an acidic surface patch in C3d and the positively charged CR2 and is supported by the effects of mutations within the acidic patch of C3d that slow or diminish association. Our data are in agreement with previous experimental mutagenesis and binding studies and computational studies. Although the C3d acidic patch may be locally destabilizing because of unfavorable Coulombic interactions of like charges, it contributes to the acceleration of association. Therefore, acceleration of function through electrostatic steering takes precedence to stability. The site of interaction between C3d and CR2 has been the target for delivery of CR2-bound nanoparticle, antibody, and small molecule biomarkers, as well as potential therapeutics. A detailed knowledge of the physicochemical basis of C3d:CR2 association may be necessary to accelerate biomarker and drug discovery efforts.

Testing Electrostatic Complementarity in Enzyme Catalysis: Hydrogen Bonding in the Ketosteroid Isomerase Oxyanion Hole

PubMed Central

Kraut, Daniel A; Sigala, Paul A; Pybus, Brandon; Liu, Corey W; Ringe, Dagmar; Petsko, Gregory A

2006-01-01

A longstanding proposal in enzymology is that enzymes are electrostatically and geometrically complementary to the transition states of the reactions they catalyze and that this complementarity contributes to catalysis. Experimental evaluation of this contribution, however, has been difficult. We have systematically dissected the potential contribution to catalysis from electrostatic complementarity in ketosteroid isomerase. Phenolates, analogs of the transition state and reaction intermediate, bind and accept two hydrogen bonds in an active site oxyanion hole. The binding of substituted phenolates of constant molecular shape but increasing p K a models the charge accumulation in the oxyanion hole during the enzymatic reaction. As charge localization increases, the NMR chemical shifts of protons involved in oxyanion hole hydrogen bonds increase by 0.50–0.76 ppm/p K a unit, suggesting a bond shortening of ˜0.02 Å/p K a unit. Nevertheless, there is little change in binding affinity across a series of substituted phenolates (ΔΔG = −0.2 kcal/mol/p K a unit). The small effect of increased charge localization on affinity occurs despite the shortening of the hydrogen bonds and a large favorable change in binding enthalpy (ΔΔH = −2.0 kcal/mol/p K a unit). This shallow dependence of binding affinity suggests that electrostatic complementarity in the oxyanion hole makes at most a modest contribution to catalysis of ˜300-fold. We propose that geometrical complementarity between the oxyanion hole hydrogen-bond donors and the transition state oxyanion provides a significant catalytic contribution, and suggest that KSI, like other enzymes, achieves its catalytic prowess through a combination of modest contributions from several mechanisms rather than from a single dominant contribution. PMID:16602823

Electrostatic Ion-Cyclotron Waves in Magnetospheric Plasmas: Non-Local Aspects.

DTIC Science & Technology

1983-10-14

moving observer will see a Doppler shifted frequency --- S where is the velocity vector of the observer (satellite) and k is the wave vector. Since k...direction) will not see any Doppler -shift, irrespective of the size of ky . Such a statement could not be made in the purely local theory, since there...a local theory, a wide range of Doppler shifts would be produced, from -kivs to +kivs, since the maximum value of kx is k1. Some of the observations

An Overview of the MSFC Electrostatic Levitation Facility

NASA Technical Reports Server (NTRS)

Rogers, J. R.; Robinson, M. B.; Hyers, R. W.; Savage, L.; Rathz, T.

2000-01-01

Electrostatic levitation (ESL) provides a means to study molten materials in a contamination-free environment, including no contact with a container. Many phenomena important to materials science can be studied in the ESL. Solidification of metals, alloys and undercooled materials represent an important topic for research in the ESL. Recent studies of metals and alloys during solidification in the ESL are reported. Measurements include time, temperature and transformation of metallic glass-forming alloys, solidification velocities, and microstructure. This multimedia report includes a video clip showing processing in the ESL, with descriptions of the different segments in the text.

High sensitive vectorial B-probe for low frequency plasma waves.

PubMed

Ullrich, Stefan; Grulke, Olaf; Klinger, Thomas; Rahbarnia, Kian

2013-11-01

A miniaturized multidimensional magnetic probe is developed for application in a low-temperature plasma environment. A very high sensitivity for low-frequency magnetic field fluctuations with constant phase run, a very good signal-to-noise ratio combined with an efficient electrostatic pickup rejection, renders the probe superior compared with any commercial solution. A two-step calibration allows for absolute measurement of amplitude and direction of magnetic field fluctuations. The excellent probe performance is demonstrated by measurements of the parallel current pattern of coherent electrostatic drift wave modes in the VINETA (versatile instrument for studies on nonlinearity, electromagnetism, turbulence, and applications) experiment.

Electrical torques on the electrostatic gyro in the gyro relativity experiment

NASA Technical Reports Server (NTRS)

Eby, P.; Darbo, W.

1980-01-01

A comprehensive discussion and calculation of electrical torques on an electrostatic gyro as they relate to the gyroscope experiment to test general relativity is presented. Drift rates were computed for some typical state of the art rotors, including higher harmonics in the rotor shape. The effect of orbital averaging of gravity gradient forces, roll averaging of torques, and the effect of spin averaging on the effective shape of the rotor were considered. The electrical torques are reduced sufficiently in a low g environment to permit a measurement of the relativistic drifts predicted by general relativity.

Electrostatic Return of Contaminants

NASA Technical Reports Server (NTRS)

Rantanen, R.; Gordon, T.

2003-01-01

A Model has been developed capable of calculating the electrostatic return of spacecraft-emitted molecules that are ionized and attracted back to the spacecraft by the spacecraft electric potential on its surfaces. The return of ionized contaminant molecules to charged spacecraft surfaces is very important to all altitudes. It is especially important at geosynchronous and interplanetary environments, since it may be the only mechanism by which contaminants can degrade a surface. This model is applicable to all altitudes and spacecraft geometries. In addition to results of the model will be completed to cover a wide range of potential space systems.

Development of Charge to Mass Ratio Microdetector for Future Mars Mission

NASA Technical Reports Server (NTRS)

Chen, Yuan-Lian Albert

2003-01-01

The Mars environment comprises a dry, cold and low air pressure atmosphere with low gravity (0.38g) and high resistivity soil. The global dust storms that cover a large portion of Mars are observed often from Earth. This environment provides an ideal condition for turboelectric charging. The extremely dry conditions on the Martian surface have raised concerns that electrostatic charge buildup will not be dissipated easily. If turboelectrically generated charge cannot be dissipated or avoided, then dust will accumulate on charged surfaces and electrostatic discharge may cause hazards for future exploration missions. The low surface on Mars helps to prolong the charge decay on the dust particles and soil. To better understanding the physics of Martian charged dust particles is essential to future Mars missions. We research and design two sensors, velocity/charge sensor and PZT momentum sensors, to measure the velocity distribution, charge distribution and mass distribution of Martian wed dust particles. These sensors are fabricated at NASA Kenney Space Center, Electrostatic and Surface Physics Laboratory. The sensors are calibrated. The momentum sensor is capable to measure 45 pan size particles. The designed detector is very simple, robust, without moving parts, and does not require a high voltage power supply. Two sensors are combined to form the Dust Microdetector - CHAL.

Lunar dust simulant charging and transport under UV irradiation in vacuum: Experiments and numerical modeling

NASA Astrophysics Data System (ADS)

Champlain, A.; Matéo-Vélez, J.-C.; Roussel, J.-F.; Hess, S.; Sarrailh, P.; Murat, G.; Chardon, J.-P.; Gajan, A.

2016-01-01

Recent high-altitude observations, made by the Lunar Dust Experiment (LDEX) experiment on board LADEE orbiting the Moon, indicate that high-altitude (>10 km) dust particle densities are well correlated with interplanetary dust impacts. They show no evidence of high dust density suggested by Apollo 15 and 17 observations and possibly explained by electrostatic forces imposed by the plasma environment and photon irradiation. This paper deals with near-surface conditions below the domain of observation of LDEX where electrostatic forces could clearly be at play. The upper and lower limits of the cohesive force between dusts are obtained by comparing experiments and numerical simulations of dust charging under ultraviolet irradiation in the presence of an electric field and mechanical vibrations. It is suggested that dust ejection by electrostatic forces is made possible by microscopic-scale amplifications due to soil irregularities. At low altitude, this process may be complementary to interplanetary dust impacts.

Molecular Origin of the Vibrational Structure of Ice Ih.

PubMed

Moberg, Daniel R; Straight, Shelby C; Knight, Christopher; Paesani, Francesco

2017-06-15

An unambiguous assignment of the vibrational spectra of ice I h remains a matter of debate. This study demonstrates that an accurate representation of many-body interactions between water molecules, combined with an explicit treatment of nuclear quantum effects through many-body molecular dynamics (MB-MD), leads to a unified interpretation of the vibrational spectra of ice I h in terms of the structure and dynamics of the underlying hydrogen-bond network. All features of the infrared and Raman spectra in the OH stretching region can be unambiguously assigned by taking into account both the symmetry and the delocalized nature of the lattice vibrations as well as the local electrostatic environment experienced by each water molecule within the crystal. The high level of agreement with experiment raises prospects for predictive MB-MD simulations that, complementing analogous measurements, will provide molecular-level insights into fundamental processes taking place in bulk ice and on ice surfaces under different thermodynamic conditions.

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

NASA Technical Reports Server (NTRS)

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

2016-01-01

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

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

Moberg, Daniel R.; Straight, Shelby C.; Knight, Christopher

Here, an unambiguous assignment of the vibrational spectra of ice I h remains a matter of debate. This study demonstrates that an accurate representation of many-body interactions between water molecules, combined with an explicit treatment of nuclear quantum effects through many-body molecular dynamics (MB-MD), leads to a unified interpretation of the vibrational spectra of ice I h in terms of the structure and dynamics of the underlying hydrogen-bond network. All features of the infrared and Raman spectra in the OH stretching region can be unambiguously assigned by taking into account both the symmetry and the delocalized nature of the latticemore » vibrations as well as the local electrostatic environment experienced by each water molecule within the crystal. The high level of agreement with experiment raises prospects for predictive MB-MD simulations that, complementing analogous measurements, will provide molecular-level insights into fundamental processes taking place in bulk ice and on ice surfaces under different thermodynamic conditions.« less

The MAVEN Solar Wind Electron Analyzer

NASA Astrophysics Data System (ADS)

Mitchell, D. L.; Mazelle, C.; Sauvaud, J.-A.; Thocaven, J.-J.; Rouzaud, J.; Fedorov, A.; Rouger, P.; Toublanc, D.; Taylor, E.; Gordon, D.; Robinson, M.; Heavner, S.; Turin, P.; Diaz-Aguado, M.; Curtis, D. W.; Lin, R. P.; Jakosky, B. M.

2016-04-01

The MAVEN Solar Wind Electron Analyzer (SWEA) is a symmetric hemispheric electrostatic analyzer with deflectors that is designed to measure the energy and angular distributions of 3-4600-eV electrons in the Mars environment. This energy range is important for impact ionization of planetary atmospheric species, and encompasses the solar wind core and halo populations, shock-energized electrons, auroral electrons, and ionospheric primary photoelectrons. The instrument is mounted at the end of a 1.5-meter boom to provide a clear field of view that spans nearly 80 % of the sky with ˜20° resolution. With an energy resolution of 17 % (Δ E/E), SWEA readily distinguishes electrons of solar wind and ionospheric origin. Combined with a 2-second measurement cadence and on-board real-time pitch angle mapping, SWEA determines magnetic topology with high (˜8-km) spatial resolution, so that local measurements of the plasma and magnetic field can be placed into global context.

Chromatin ionic atmosphere analyzed by a mesoscale electrostatic approach.

PubMed

Gan, Hin Hark; Schlick, Tamar

2010-10-20

Characterizing the ionic distribution around chromatin is important for understanding the electrostatic forces governing chromatin structure and function. Here we develop an electrostatic model to handle multivalent ions and compute the ionic distribution around a mesoscale chromatin model as a function of conformation, number of nucleosome cores, and ionic strength and species using Poisson-Boltzmann theory. This approach enables us to visualize and measure the complex patterns of counterion condensation around chromatin by examining ionic densities, free energies, shielding charges, and correlations of shielding charges around the nucleosome core and various oligonucleosome conformations. We show that: counterions, especially divalent cations, predominantly condense around the nucleosomal and linker DNA, unburied regions of histone tails, and exposed chromatin surfaces; ionic screening is sensitively influenced by local and global conformations, with a wide ranging net nucleosome core screening charge (56-100e); and screening charge correlations reveal conformational flexibility and interactions among chromatin subunits, especially between the histone tails and parental nucleosome cores. These results provide complementary and detailed views of ionic effects on chromatin structure for modest computational resources. The electrostatic model developed here is applicable to other coarse-grained macromolecular complexes. Copyright © 2010 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Salt-Bridge Energetics in Halophilic Proteins

PubMed Central

Nayek, Arnab; Sen Gupta, Parth Sarthi; Banerjee, Shyamashree; Mondal, Buddhadev; Bandyopadhyay, Amal K.

2014-01-01

Halophilic proteins have greater abundance of acidic over basic and very low bulky hydrophobic residues. Classical electrostatic stabilization was suggested as the key determinant for halophilic adaptation of protein. However, contribution of specific electrostatic interactions (i.e. salt-bridges) to overall stability of halophilic proteins is yet to be understood. To understand this, we use Adaptive-Poison-Boltzmann-Solver Methods along with our home-built automation to workout net as well as associated component energy terms such as desolvation energy, bridge energy and background energy for 275 salt-bridges from 20 extremely halophilic proteins. We then perform extensive statistical analysis on general and energetic attributes on these salt-bridges. On average, 8 salt-bridges per 150 residues protein were observed which is almost twice than earlier report. Overall contributions of salt-bridges are −3.0 kcal mol−1. Majority (78%) of salt-bridges in our dataset are stable and conserved in nature. Although, average contributions of component energy terms are equal, their individual details vary greatly from one another indicating their sensitivity to local micro-environment. Notably, 35% of salt-bridges in our database are buried and stable. Greater desolvation penalty of these buried salt-bridges are counteracted by stable network salt-bridges apart from favorable equal contributions of bridge and background terms. Recruitment of extensive network salt-bridges (46%) with a net contribution of −5.0 kcal mol−1 per salt-bridge, seems to be a halophilic design wherein favorable average contribution of background term (−10 kcal mol−1) exceeds than that of bridge term (−7 kcal mol−1). Interiors of proteins from halophiles are seen to possess relatively higher abundance of charge and polar side chains than that of mesophiles which seems to be satisfied by cooperative network salt-bridges. Overall, our theoretical analyses provide insight into halophilic signature in its specific electrostatic interactions which we hope would help in protein engineering and bioinformatics studies. PMID:24743799

Salt-bridge energetics in halophilic proteins.

PubMed

Nayek, Arnab; Sen Gupta, Parth Sarthi; Banerjee, Shyamashree; Mondal, Buddhadev; Bandyopadhyay, Amal K

2014-01-01

Halophilic proteins have greater abundance of acidic over basic and very low bulky hydrophobic residues. Classical electrostatic stabilization was suggested as the key determinant for halophilic adaptation of protein. However, contribution of specific electrostatic interactions (i.e. salt-bridges) to overall stability of halophilic proteins is yet to be understood. To understand this, we use Adaptive-Poison-Boltzmann-Solver Methods along with our home-built automation to workout net as well as associated component energy terms such as desolvation energy, bridge energy and background energy for 275 salt-bridges from 20 extremely halophilic proteins. We then perform extensive statistical analysis on general and energetic attributes on these salt-bridges. On average, 8 salt-bridges per 150 residues protein were observed which is almost twice than earlier report. Overall contributions of salt-bridges are -3.0 kcal mol-1. Majority (78%) of salt-bridges in our dataset are stable and conserved in nature. Although, average contributions of component energy terms are equal, their individual details vary greatly from one another indicating their sensitivity to local micro-environment. Notably, 35% of salt-bridges in our database are buried and stable. Greater desolvation penalty of these buried salt-bridges are counteracted by stable network salt-bridges apart from favorable equal contributions of bridge and background terms. Recruitment of extensive network salt-bridges (46%) with a net contribution of -5.0 kcal mol-1 per salt-bridge, seems to be a halophilic design wherein favorable average contribution of background term (-10 kcal mol-1) exceeds than that of bridge term (-7 kcal mol-1). Interiors of proteins from halophiles are seen to possess relatively higher abundance of charge and polar side chains than that of mesophiles which seems to be satisfied by cooperative network salt-bridges. Overall, our theoretical analyses provide insight into halophilic signature in its specific electrostatic interactions which we hope would help in protein engineering and bioinformatics studies.

Electrostatic potential calculation for biomolecules--creating a database of pre-calculated values reported on a per residue basis for all PDB protein structures.

PubMed

Rocchia, W; Neshich, G

2007-10-05

STING and Java Protein Dossier provide a collection of physical-chemical parameters, describing protein structure, stability, function, and interaction, considered one of the most comprehensive among the available protein databases of similar type. Particular attention in STING is paid to the electrostatic potential. It makes use of DelPhi, a well-known tool that calculates this physical-chemical quantity for biomolecules by solving the Poisson Boltzmann equation. In this paper, we describe a modification to the DelPhi program aimed at integrating it within the STING environment. We also outline how the "amino acid electrostatic potential" and the "surface amino acid electrostatic potential" are calculated (over all Protein Data Bank (PDB) content) and how the corresponding values are made searchable in STING_DB. In addition, we show that the STING and Java Protein Dossier are also capable of providing these particular parameter values for the analysis of protein structures modeled in computers or being experimentally solved, but not yet deposited in the PDB. Furthermore, we compare the calculated electrostatic potential values obtained by using the earlier version of DelPhi and those by STING, for the biologically relevant case of lysozyme-antibody interaction. Finally, we describe the STING capacity to make queries (at both residue and atomic levels) across the whole PDB, by looking at a specific case where the electrostatic potential parameter plays a crucial role in terms of a particular protein function, such as ligand binding. BlueStar STING is available at http://www.cbi.cnptia.embrapa.br.

Preliminary analysis of data from SRI international transient pulse monitor on board P78-2 SCATHA satellite

NASA Technical Reports Server (NTRS)

Damron, S. A.; Adamo, R. C.; Nanevicz, J. E.

1980-01-01

The satellite charging at high altitudes (SCATHA) program addresses the occurrence of electrostatic discharges causing undesirable effects like deleterious transients in electronic circuits on satellites. The high altitude plasma environment and the effects of the interaction of this environment with the orbiting satellite are studied. The SRI transient pulse monitor (TPM) detects the transient electromagnetic signals induced in selected circuits. As a transient detector the TPM records transient signals, indicates the number of transients observed, and gives peak amplitude of the largest transient during each second's interval. Most of the early data from the TPM contain pulses associated with internal electrical activity and electrostatic charging on the surface of the P78-2 is evidenced. It is found that periods of external discharging do not necessarily coincide with periods in which high potentials are measured on the satellite's surface.

LQS_INVERSION v. 1.0

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

Weiss, Chester J

FORTRAN90 codes for inversion of electrostatic geophysical data in terms of three subsurface parameters in a single-well, oilfield environment: the linear charge density of the steel well casing (L), the point charge associated with an induced fracture filled with a conductive contrast agent (Q) and the location of said fracture (s). Theory is described in detail in Weiss et al. (Geophysics, 2016). Inversion strategy is to loop over candidate fracture locations, and at each one minimize the squared Cartesian norm of the data misfit to arrive at L and Q. Solution method is to construct the 2x2 linear system ofmore » normal equations and compute L and Q algebraically. Practical Application: Oilfield environments where observed electrostatic geophysical data can reasonably be assumed by a simple L-Q-s model. This may include hydrofracking operations, as postulated in Weiss et al. (2016), but no field validation examples have so far been provided.« less

Manipulation of electron transport in graphene by nanopatterned electrostatic potential on an electret

NASA Astrophysics Data System (ADS)

Wang, Xiaowei; Wang, Rui; Wang, Shengnan; Zhang, Dongdong; Jiang, Xingbin; Cheng, Zhihai; Qiu, Xiaohui

2018-01-01

The electron transport characteristics of graphene can be finely tuned using local electrostatic fields. Here, we use a scanning probe technique to construct a statically charged electret gate that enables in-situ fabrication of graphene devices with precisely designed potential landscapes, including p-type and n-type unipolar graphene transistors and p-n junctions. Electron dynamic simulation suggests that electron beam collimation and focusing in graphene can be achieved via periodic charge lines and concentric charge circles. This approach to spatially manipulating carrier density distribution may offer an efficient way to investigate the novel electronic properties of graphene and other low-dimensional materials.

Electrostatic Levitation of Lunar Dust: Preliminary Experimental Observations

NASA Astrophysics Data System (ADS)

Marshall, J.; Davis, S.; Laub, J.

2007-12-01

A lunar dust laboratory has been established in the Space Science Division at NASA Ames to evaluate fundamental electrostatic processes at the Moon's surface. Photoelectric charging, triboelectric charging, and interactions of these processes are investigated for dust-size materials. An electric field simulating the solar- plasma induced E-field of the lunar surface has been created with parallel charged capacitance plates. The field is linear, but field-shaping to create lunar-like exponentially decaying E-fields will be conducted in the near future. Preliminary tests of dust tribocharging have been conducted using a vibrating base plate within the electric field and have produced electrostatic levitation of 1.6 micron diameter silicate particles. We were able to achieve levitation in a modest vacuum environment (1.7 Torr) with the particles charged to approximately 15 percent of the Gaussian limit (defined as 2.64 E-5 C/m-2 for atmospheric air) at a threshold field strength of 2250 V/m. This charging corresponds to only a few hundred (negative) charges per particle; the field strength drops to 375 V/m when gravitationally scaled for the Moon, while dust tribocharging to greater than 100 percent of the Gaussian limit would be possible in the ultra high vacuum environment on the Moon and result in even lower threshold field strengths. We conclude therefore, that anthropogenic disturbance of lunar dust (as a result of NASA's proposed base construction, mining, vehicle motion, etc) could potentially pollute the lunar environment with levitated dust and severely impair scientific experiments requiring a pristine lunar exosphere.

Predicting the influence of long-range molecular interactions on macroscopic-scale diffusion by homogenization of the Smoluchowski equation

NASA Astrophysics Data System (ADS)

Kekenes-Huskey, P. M.; Gillette, A. K.; McCammon, J. A.

2014-05-01

The macroscopic diffusion constant for a charged diffuser is in part dependent on (1) the volume excluded by solute "obstacles" and (2) long-range interactions between those obstacles and the diffuser. Increasing excluded volume reduces transport of the diffuser, while long-range interactions can either increase or decrease diffusivity, depending on the nature of the potential. We previously demonstrated [P. M. Kekenes-Huskey et al., Biophys. J. 105, 2130 (2013)] using homogenization theory that the configuration of molecular-scale obstacles can both hinder diffusion and induce diffusional anisotropy for small ions. As the density of molecular obstacles increases, van der Waals (vdW) and electrostatic interactions between obstacle and a diffuser become significant and can strongly influence the latter's diffusivity, which was neglected in our original model. Here, we extend this methodology to include a fixed (time-independent) potential of mean force, through homogenization of the Smoluchowski equation. We consider the diffusion of ions in crowded, hydrophilic environments at physiological ionic strengths and find that electrostatic and vdW interactions can enhance or depress effective diffusion rates for attractive or repulsive forces, respectively. Additionally, we show that the observed diffusion rate may be reduced independent of non-specific electrostatic and vdW interactions by treating obstacles that exhibit specific binding interactions as "buffers" that absorb free diffusers. Finally, we demonstrate that effective diffusion rates are sensitive to distribution of surface charge on a globular protein, Troponin C, suggesting that the use of molecular structures with atomistic-scale resolution can account for electrostatic influences on substrate transport. This approach offers new insight into the influence of molecular-scale, long-range interactions on transport of charged species, particularly for diffusion-influenced signaling events occurring in crowded cellular environments.

Modeling Electrostatic Fields Generated by Internal Charging of Materials in Space Radiation Environments

NASA Technical Reports Server (NTRS)

Minow, Joseph I.

2011-01-01

Internal charging is a risk to spacecraft in energetic electron environments. DICTAT, NU MIT computational codes are the most widely used engineering tools for evaluating internal charging of insulator materials exposed to these environments. Engineering tools are designed for rapid evaluation of ESD threats, but there is a need for more physics based models for investigating the science of materials interactions with energetic electron environments. Current tools are limited by the physics included in the models and ease of user implementation .... additional development work is needed to improve models.

On Possible Arc Inception on Low Voltage Solar Array

NASA Technical Reports Server (NTRS)

Vayner, Boris

2015-01-01

Recent analysis of spacecraft failures during the period of 1990-2013 demonstrated clearly that electrostatic discharges caused more than 8 of all registered failures and anomalies, and comprised the most costly losses (25) for operating companies and agencies. The electrostatic discharges on spacecraft surfaces are the results of differential charging above some critical (threshold) voltages. The mechanisms of differential charging are well known, and various methods have been developed to prevent a generation of significant electric fields in areas of triple junctions. For example, low bus voltages in Low Earth Orbit plasma environment and slightly conducting layer over coverglass (ITO) in Geosynchronous Orbit surroundings are believed to be quite reliable measures to prevent discharges on respective surfaces. In most cases, the vulnerable elements of spacecraft (solar arrays, diode boards, etc.) go through comprehensive ground tests in vacuum chambers. However, tests articles contain the miniscule fragments of spacecraft components such as 10-30 solar cells of many thousands deployed on spacecraft in orbit. This is one reason why manufacturing defects may not be revealed in ground tests but expose themselves in arcing on array surface in space. The other reason for ineffectiveness of discharge preventive measures is aging of all materials in harsh orbital environments. The expected life time of modern spacecraft varies within the range of five-fifteen years, and thermal cycling, radiation damages, and mechanical stresses can result in surface erosion on conductive layers and microscopic cracks in coverglass sheets and adhesive films. These possible damages may cause significant increases in local electric field strengths and subsequent discharges. The primary discharges may or may not be detrimental to spacecraft operation, but they can produce the necessary conditions for sustained arcs initiation. Multiple measures were developed to prevent sustained discharges between adjacent strings, and many ground tests were performed to determine threshold parameters (voltage and current) for sustained arcs. And again, manufacturing defects and aging in space environments may result in considerable decrease of critical threshold parameters. This paper is devoted to the analysis of possible reasons behind arcing on spacecraft with low bus voltages.

On Possible Arc Inception on Low Voltage Solar Array

NASA Technical Reports Server (NTRS)

Vayner, Boris

2015-01-01

Recent analysis of spacecraft failures during the period of 1990-2013 demonstrated clearly that electrostatic discharges caused more than 8 percent of all registered failures and anomalies, and comprised the most costly losses (25 percent) for operating companies and agencies. The electrostatic discharges on spacecraft surfaces are the results of differential charging above some critical (threshold) voltages. The mechanisms of differential charging are well known, and various methods have been developed to prevent a generation of significant electric fields in areas of triple junctions. For example, low bus voltages in Low Earth Orbit plasma environment and slightly conducting layer over cover-glass (ITO) in Geosynchronous Orbit surroundings are believed to be quite reliable measures to prevent discharges on respective surfaces. In most cases, the vulnerable elements of spacecraft (solar arrays, diode boards, etc.) go through comprehensive ground tests in vacuum chambers. However, tests articles contain the miniscule fragments of spacecraft components such as 10-30 solar cells of many thousands deployed on spacecraft in orbit. This is one reason why manufacturing defects may not be revealed in ground tests but expose themselves in arcing on array surface in space. The other reason for ineffectiveness of discharge preventive measures is aging of all materials in harsh orbital environments. The expected life time of modern spacecraft varies within the range of five-fifteen years, and thermal cycling, radiation damages, and mechanical stresses can result in surface erosion on conductive layers and microscopic cracks in cover-glass sheets and adhesive films. These possible damages may cause significant increases in local electric field strengths and subsequent discharges. The primary discharges may or may not be detrimental to spacecraft operation, but they can produce the necessary conditions for sustained arcs initiation. Multiple measures were developed to prevent sustained discharges between adjacent strings, and many ground tests were performed to determine threshold parameters (voltage and current) for sustained arcs. And again, manufacturing defects and aging in space environments may result in considerable decrease of critical threshold parameters. This paper is devoted to the analysis of possible reasons behind arcing on spacecraft with low bus voltages.

COMPARISON OF METHODS FOR MEASURING CONCENTRATIONS OF SEMIVOLATILE PARTICULATE MATTER

EPA Science Inventory

The paper gives results of a comparison of methods for measuring concentrations of semivolatile particulate matter (PM) from indoor-environment, small, combustion sources. Particle concentration measurements were compared for methods using filters and a small electrostatic precip...

LABORATORY ANALYSIS OF BACK-CORONA DISCHARGE

EPA Science Inventory

The paper discusses an experimental research program to characterize back-corona generation and behavior in a range of environments and geometries common to electrostatic precipitators (ESPs). A wire-parallel plate device was used to monitor the intensity and distribution of back...

Electrostatic association of glutathione transferase to the nuclear membrane. Evidence of an enzyme defense barrier at the nuclear envelope.

PubMed

Stella, Lorenzo; Pallottini, Valentina; Moreno, Sandra; Leoni, Silvia; De Maria, Francesca; Turella, Paola; Federici, Giorgio; Fabrini, Raffaele; Dawood, Kutayba F; Bello, Mario Lo; Pedersen, Jens Z; Ricci, Giorgio

2007-03-02

The possible nuclear compartmentalization of glutathione S-transferase (GST) isoenzymes has been the subject of contradictory reports. The discovery that the dinitrosyl-diglutathionyl-iron complex binds tightly to Alpha class GSTs in rat hepatocytes and that a significant part of the bound complex is also associated with the nuclear fraction (Pedersen, J. Z., De Maria, F., Turella, P., Federici, G., Mattei, M., Fabrini, R., Dawood, K. F., Massimi, M., Caccuri, A. M., and Ricci, G. (2007) J. Biol. Chem. 282, 6364-6371) prompted us to reconsider the nuclear localization of GSTs in these cells. Surprisingly, we found that a considerable amount of GSTs corresponding to 10% of the cytosolic pool is electrostatically associated with the outer nuclear membrane, and a similar quantity is compartmentalized inside the nucleus. Mainly Alpha class GSTs, in particular GSTA1-1, GSTA2-2, and GSTA3-3, are involved in this double modality of interaction. Confocal microscopy, immunofluorescence experiments, and molecular modeling have been used to detail the electrostatic association in hepatocytes and liposomes. A quantitative analysis of the membrane-bound Alpha GSTs suggests the existence of a multilayer assembly of these enzymes at the outer nuclear envelope that could represent an amazing novelty in cell physiology. The interception of potentially noxious compounds to prevent DNA damage could be the possible physiological role of the perinuclear and intranuclear localization of Alpha GSTs.

Ion Transport through Membrane-Spanning Nanopores Studied by Molecular Dynamics Simulations and Continuum Electrostatics Calculations

PubMed Central

Peter, Christine; Hummer, Gerhard

2005-01-01

Narrow hydrophobic regions are a common feature of biological channels, with possible roles in ion-channel gating. We study the principles that govern ion transport through narrow hydrophobic membrane pores by molecular dynamics simulation of model membranes formed of hexagonally packed carbon nanotubes. We focus on the factors that determine the energetics of ion translocation through such nonpolar nanopores and compare the resulting free-energy barriers for pores with different diameters corresponding to the gating regions in closed and open forms of potassium channels. Our model system also allows us to compare the results from molecular dynamics simulations directly to continuum electrostatics calculations. Both simulations and continuum calculations show that subnanometer wide pores pose a huge free-energy barrier for ions, but a small increase in the pore diameter to ∼1 nm nearly eliminates that barrier. We also find that in those wider channels the ion mobility is comparable to that in the bulk phase. By calculating local electrostatic potentials, we show that the long range Coulomb interactions of ions are strongly screened in the wide water-filled channels. Whereas continuum calculations capture the overall energetics reasonably well, the local water structure, which is not accounted for in this model, leads to interesting effects such as the preference of hydrated ions to move along the pore wall rather than through the center of the pore. PMID:16006629

Status of the planar electrostatic gradiometer GREMLIT for airborne geodesy

NASA Astrophysics Data System (ADS)

Boulanger, D.; Foulon, B.; Lebat, V.; Bresson, A.; Christophe, B.

2016-12-01

Taking advantage of technologies, developed by ONERA for the GRACE and GOCE space missions, the GREMLIT airborne gravity gradiometer is based of a planar electrostatic gradiometer configuration. The feasibility of the instrument and of its performance was proved by realistic simulations, based on actual data and recorded environmental aircraft perturbations, with performance of about one Eötvös along the two horizontal components of the gravity gradient. In order to assess the operation of the electrostatic gradiometer on its associated stabilized platform, a one axis prototype has also been built. The next step is the realization of the stabilization platform, controlled by the common mode outputs of the instrument itself, in order to reject the perturbations induced by the airborne environment in the horizontal directions. One of the interests of the GREMLIT instrument is the possibility of an easy hybrid configuration with a vertical one axis Cold Atoms Interferometer gravity gradiometer called GIBON and also under development at ONERA. In such hybrid instrument, The CAI instrument takes also advantage of the platform stabilized by the electrostatic one. The poster will emphasize the status of realization of the instrument and of its stabilized platform.

Methodology and application of high performance electrostatic field simulation in the KATRIN experiment

NASA Astrophysics Data System (ADS)

Corona, Thomas

The Karlsruhe Tritium Neutrino (KATRIN) experiment is a tritium beta decay experiment designed to make a direct, model independent measurement of the electron neutrino mass. The experimental apparatus employs strong ( O[T]) magnetostatic and (O[10 5 V/m]) electrostatic fields in regions of ultra high (O[10-11 mbar]) vacuum in order to obtain precise measurements of the electron energy spectrum near the endpoint of tritium beta-decay. The electrostatic fields in KATRIN are formed by multiscale electrode geometries, necessitating the development of high performance field simulation software. To this end, we present a Boundary Element Method (BEM) with analytic boundary integral terms in conjunction with the Robin Hood linear algebraic solver, a nonstationary successive subspace correction (SSC) method. We describe an implementation of these techniques for high performance computing environments in the software KEMField, along with the geometry modeling and discretization software KGeoBag. We detail the application of KEMField and KGeoBag to KATRIN's spectrometer and detector sections, and demonstrate its use in furthering several of KATRIN's scientific goals. Finally, we present the results of a measurement designed to probe the electrostatic profile of KATRIN's main spectrometer in comparison to simulated results.

Corrosion Protection of Nd-Fe Magnets via Phophatization, Silanization and Electrostatic Spraying with Organic Resin Composite Coatings

NASA Astrophysics Data System (ADS)

Ding, Xia; Li, Jingjie; Li, Musen; Ge, Shengsong; Wang, Xiuchun; Ding, Kaihong; Cui, Shengli; Sun, Yongcong

2014-09-01

Nd-Fe-B permanent magnets possess excellent properties. However, they are highly sensitive to the attack of corrosive environment. The aim of this work is to improve the corrosion resistance of the magnets by phosphatization, silanization, and electrostatic spraying with organic resin composite coatings. Field emission scanning electron microscope (FE-SEM) and energy dispersive spectrometer (EDS) tests showed that uniform phosphate conversion coatings and spray layers were formed on the surface of the Nd-Fe-B magnets. Neutral salt spray tests exhibited that, after treated by either phosphating, silanization or electrostatic spraying, the protectiveness of Nd-Fe-B alloys was apparently increased. And corrosion performance of magnets treated with silane only was slightly inferior to those of phosphatized ones. However, significant improvement in corrosion protection was achieved after two-step treatments, i.e. by top-coating spray layer with phosphate or silane films underneath. Grid test indicated that the phosphate and silane coating were strongly attached to the substrate while silane film was slightly weaker than the phosphate-treated ones. Magnetic property analysis revealed phosphatization, silanization, and electrostatic spraying caused decrease in magnetism, but silanization had the relatively smaller effect.

Electrostatic Steering Accelerates C3d:CR2 Association

PubMed Central

2016-01-01

Electrostatic effects are ubiquitous in protein interactions and are found to be pervasive in the complement system as well. The interaction between complement fragment C3d and complement receptor 2 (CR2) has evolved to become a link between innate and adaptive immunity. Electrostatic interactions have been suggested to be the driving factor for the association of the C3d:CR2 complex. In this study, we investigate the effects of ionic strength and mutagenesis on the association of C3d:CR2 through Brownian dynamics simulations. We demonstrate that the formation of the C3d:CR2 complex is ionic strength-dependent, suggesting the presence of long-range electrostatic steering that accelerates the complex formation. Electrostatic steering occurs through the interaction of an acidic surface patch in C3d and the positively charged CR2 and is supported by the effects of mutations within the acidic patch of C3d that slow or diminish association. Our data are in agreement with previous experimental mutagenesis and binding studies and computational studies. Although the C3d acidic patch may be locally destabilizing because of unfavorable Coulombic interactions of like charges, it contributes to the acceleration of association. Therefore, acceleration of function through electrostatic steering takes precedence to stability. The site of interaction between C3d and CR2 has been the target for delivery of CR2-bound nanoparticle, antibody, and small molecule biomarkers, as well as potential therapeutics. A detailed knowledge of the physicochemical basis of C3d:CR2 association may be necessary to accelerate biomarker and drug discovery efforts. PMID:27092816

Generation of Alfvenic Double Layers, Formation of Auroral Arcs, and Their Impact on Energy and Momentum Transfer in M-I Coupling System

NASA Astrophysics Data System (ADS)

Song, Y.; Lysak, R. L.

2017-12-01

Parallel electrostatic electric fields provide a powerful mechanism to accelerate auroral particles to high energy in the auroral acceleration region (AAR), creating both quasi-static and Alfvenic discrete aurorae. The total field-aligned current can be written as J||total=J||+J||D, where the displacement current is denoted as J||D=(1/4π)(∂E||/∂t), which describes the E||-generation (Song and Lysak, 2006). The generation of the total field-aligned current is related to spatial gradients of the parallel vorticity caused by the axial torque acting on field-aligned flux tubes in M-I coupling system. It should be noticed that parallel electric fields are not produced by the field-aligned current. In fact, the E||-generation is caused by Alfvenic interaction in the M-I coupling system, and is favored by a low plasma density and the enhanced localized azimuthal magnetic flux. We suggest that the nonlinear interaction of incident and reflected Alfven wave packets in the AAR can create reactive stress concentration, and therefore can generate the parallel electrostatic electric fields together with a seed low density cavity. The generated electric fields will quickly deepen the seed low density cavity, which can effectively create even stronger electrostatic electric fields. The electrostatic electric fields nested in a low density cavity and surrounded by enhanced azimuthal magnetic flux constitute Alfvenic electromagnetic plasma structures, such as Alfvenic Double Layers (DLs). The Poynting flux carried by Alfven waves can continuously supply energy from the generator region to the auroral acceleration region, supporting and sustaining Alfvenic DLs with long-lasting electrostatic electric fields which accelerate auroral particles to high energy. The generation of parallel electric fields and the formation of auroral arcs can redistribute perpendicular mechanical and magnetic stresses in auroral flux tubes, decoupling the magnetosphere from ionosphere drag locally. This may enhance the magnetotail earthward shear flows and rapidly buildup stronger parallel electric fields in the auroral acceleration region, leading to a sudden and violent tail energy release, if there is accumulated free magnetic energy in the tail.

EFFECTS OF TURBULENCE AND ELECTROHYDRODYAMICS ON THE PERFORMANCE OF ELECTROSTATIC PRECIPITATORS

EPA Science Inventory

Numerical simulations of the turbulent diffusion equation coupled with the electrohydrodynamics (EHD) are carried out for the plate-plate and wire-plate ESPs. The local particle concentration profiles and fractional collection efficiencies have been evaluated as a function of thr...

The Lunar Dust Environment

NASA Astrophysics Data System (ADS)

Szalay, Jamey Robert

Planetary bodies throughout the solar system are continually bombarded by dust particles, largely originating from cometary activities and asteroidal collisions. Surfaces of bodies with thick atmospheres, such as Venus, Earth, Mars and Titan are mostly protected from incoming dust impacts as these particles ablate in their atmospheres as 'shooting stars'. However, the majority of bodies in the solar system have no appreciable atmosphere and their surfaces are directly exposed to the flux of high speed dust grains. Impacts onto solid surfaces in space generate charged and neutral gas clouds, as well as solid secondary ejecta dust particles. Gravitationally bound ejecta clouds forming dust exospheres were recognized by in situ dust instruments around the icy moons of Jupiter and Saturn, and had not yet been observed near bodies with refractory regolith surfaces before NASA's Lunar Dust and Environment Explorer (LADEE) mission. In this thesis, we first present the measurements taken by the Lunar Dust Explorer (LDEX), aboard LADEE, which discovered a permanently present, asymmetric dust cloud surrounding the Moon. The global characteristics of the lunar dust cloud are discussed as a function of a variety of variables such as altitude, solar longitude, local time, and lunar phase. These results are compared with models for lunar dust cloud generation. Second, we present an analysis of the groupings of impacts measured by LDEX, which represent detections of dense ejecta plumes above the lunar surface. These measurements are put in the context of understanding the response of the lunar surface to meteoroid bombardment and how to use other airless bodies in the solar system as detectors for their local meteoroid environment. Third, we present the first in-situ dust measurements taken over the lunar sunrise terminator. Having found no excess of small grains in this region, we discuss its implications for the putative population of electrostatically lofted dust.

Nonlocal continuum electrostatic theory predicts surprisingly small energetic penalties for charge burial in proteins.

PubMed

Bardhan, Jaydeep P

2011-09-14

We study the energetics of burying charges, ion pairs, and ionizable groups in a simple protein model using nonlocal continuum electrostatics. Our primary finding is that the nonlocal response leads to markedly reduced solvent screening, comparable to the use of application-specific protein dielectric constants. Employing the same parameters as used in other nonlocal studies, we find that for a sphere of radius 13.4 Å containing a single +1e charge, the nonlocal solvation free energy varies less than 18 kcal/mol as the charge moves from the surface to the center, whereas the difference in the local Poisson model is ∼35 kcal/mol. Because an ion pair (salt bridge) generates a comparatively more rapidly varying Coulomb potential, energetics for salt bridges are even more significantly reduced in the nonlocal model. By varying the central parameter in nonlocal theory, which is an effective length scale associated with correlations between solvent molecules, nonlocal-model energetics can be varied from the standard local results to essentially zero; however, the existence of the reduction in charge-burial penalties is quite robust to variations in the protein dielectric constant and the correlation length. Finally, as a simple exploratory test of the implications of nonlocal response, we calculate glutamate pK(a) shifts and find that using standard protein parameters (ε(protein) = 2-4), nonlocal results match local-model predictions with much higher dielectric constants. Nonlocality may, therefore, be one factor in resolving discrepancies between measured protein dielectric constants and the model parameters often used to match titration experiments. Nonlocal models may hold significant promise to deepen our understanding of macromolecular electrostatics without substantially increasing computational complexity. © 2011 American Institute of Physics

Interplay between morphological and shielding effects in field emission via Schwarz-Christoffel transformation

NASA Astrophysics Data System (ADS)

Marcelino, Edgar; de Assis, Thiago A.; de Castilho, Caio M. C.

2018-03-01

It is well known that sufficiently strong electrostatic fields are able to change the morphology of Large Area Field Emitters (LAFEs). This phenomenon affects the electrostatic interactions between adjacent sites on a LAFE during field emission and may lead to several consequences, such as: the emitter's degradation, diffusion of absorbed particles on the emitter's surface, deflection due to electrostatic forces, and mechanical stress. These consequences are undesirable for technological applications, since they may significantly affect the macroscopic current density on the LAFE. Despite the technological importance, these processes are not completely understood yet. Moreover, the electrostatic effects due to the proximity between emitters on a LAFE may compete with the morphological ones. The balance between these effects may lead to a non trivial behavior in the apex-Field Enhancement Factor (FEF). The present work intends to study the interplay between proximity and morphological effects by studying a model amenable for an analytical treatment. In order to do that, a conducting system under an external electrostatic field, with a profile limited by two mirror-reflected triangular protrusions on an infinite line, is considered. The FEF near the apex of each emitter is obtained as a function of their shape and the distance between them via a Schwarz-Christoffel transformation. Our results suggest that a tradeoff between morphological and proximity effects on a LAFE may provide an explanation for the observed reduction of the local FEF and its variation at small distances between the emitter sites.

Acidic pH retards the fibrillization of human islet amyloid polypeptide due to electrostatic repulsion of histidines

NASA Astrophysics Data System (ADS)

Li, Yang; Xu, Weixin; Mu, Yuguang; Zhang, John Z. H.

2013-08-01

The human Islet Amyloid Polypeptide (hIAPP) is the major constituent of amyloid deposits in pancreatic islets of type-II diabetes. IAPP is secreted together with insulin from the acidic secretory granules at a low pH of approximately 5.5 to the extracellular environment at a neutral pH. The increased accumulation of extracellular hIAPP in diabetes indicates that changes in pH may promote amyloid formation. To gain insights and underlying mechanisms of the pH effect on hIAPP fibrillogenesis, all-atom molecular dynamics simulations in explicit solvent model were performed to study the structural properties of five hIAPP protofibrillar oligomers, under acidic and neutral pH, respectively. In consistent with experimental findings, simulation results show that acidic pH is not conducive to the structural stability of these oligomers. This provides a direct evidence for a recent experiment [L. Khemtemourian, E. Domenech, J. P. F. Doux, M. C. Koorengevel, and J. A. Killian, J. Am. Chem. Soc. 133, 15598 (2011)], 10.1021/ja205007j, which suggests that acidic pH inhibits the fibril formation of hIAPP. In addition, a complementary coarse-grained simulation shows the repulsive electrostatic interactions among charged His18 residues slow down the dimerization process of hIAPP by twofold. Besides, our all-atom simulations reveal acidic pH mainly affects the local structure around residue His18 by destroying the surrounding hydrogen-bonding network, due to the repulsive interactions between protonated interchain His18 residues at acidic pH. It is also disclosed that the local interactions nearby His18 operating between adjacent β-strands trigger the structural transition, which gives hints to the experimental findings that the rate of hIAPP fibril formation and the morphologies of the fibrillar structures are strongly pH-dependent.

Fundamental Insights into Proton-Coupled Electron Transfer in Soybean Lipoxygenase from Quantum Mechanical/Molecular Mechanical Free Energy Simulations.

PubMed

Li, Pengfei; Soudackov, Alexander V; Hammes-Schiffer, Sharon

2018-02-28

The proton-coupled electron transfer (PCET) reaction catalyzed by soybean lipoxygenase has served as a prototype for understanding hydrogen tunneling in enzymes. Herein this PCET reaction is studied with mixed quantum mechanical/molecular mechanical (QM/MM) free energy simulations. The free energy surfaces are computed as functions of the proton donor-acceptor (C-O) distance and the proton coordinate, and the potential of mean force is computed as a function of the C-O distance, inherently including anharmonicity. The simulation results are used to calculate the kinetic isotope effects for the wild-type enzyme (WT) and the L546A/L754A double mutant (DM), which have been measured experimentally to be ∼80 and ∼700, respectively. The PCET reaction is found to be exoergic for WT and slightly endoergic for the DM, and the equilibrium C-O distance for the reactant is found to be ∼0.2 Å greater for the DM than for WT. The larger equilibrium distance for the DM, which is due mainly to less optimal substrate binding in the expanded binding cavity, is primarily responsible for its higher kinetic isotope effect. The calculated potentials of mean force are anharmonic and relatively soft at shorter C-O distances, allowing efficient thermal sampling of the shorter distances required for effective hydrogen tunneling. The primarily local electrostatic field at the transferring hydrogen is ∼100 MV/cm in the direction to facilitate proton transfer and increases dramatically as the C-O distance decreases. These simulations suggest that the overall protein environment is important for conformational sampling of active substrate configurations aligned for proton transfer, but the PCET reaction is influenced primarily by local electrostatic effects that facilitate conformational sampling of shorter proton donor-acceptor distances required for effective hydrogen tunneling.

Charge-dependent many-body exchange and dispersion interactions in combined QM/MM simulations

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

Kuechler, Erich R.; Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455-0431; Giese, Timothy J.

2015-12-21

Accurate modeling of the molecular environment is critical in condensed phase simulations of chemical reactions. Conventional quantum mechanical/molecular mechanical (QM/MM) simulations traditionally model non-electrostatic non-bonded interactions through an empirical Lennard-Jones (LJ) potential which, in violation of intuitive chemical principles, is bereft of any explicit coupling to an atom’s local electronic structure. This oversight results in a model whereby short-ranged exchange-repulsion and long-ranged dispersion interactions are invariant to changes in the local atomic charge, leading to accuracy limitations for chemical reactions where significant atomic charge transfer can occur along the reaction coordinate. The present work presents a variational, charge-dependent exchange-repulsion andmore » dispersion model, referred to as the charge-dependent exchange and dispersion (QXD) model, for hybrid QM/MM simulations. Analytic expressions for the energy and gradients are provided, as well as a description of the integration of the model into existing QM/MM frameworks, allowing QXD to replace traditional LJ interactions in simulations of reactive condensed phase systems. After initial validation against QM data, the method is demonstrated by capturing the solvation free energies of a series of small, chlorine-containing compounds that have varying charge on the chlorine atom. The model is further tested on the S{sub N}2 attack of a chloride anion on methylchloride. Results suggest that the QXD model, unlike the traditional LJ model, is able to simultaneously obtain accurate solvation free energies for a range of compounds while at the same time closely reproducing the experimental reaction free energy barrier. The QXD interaction model allows explicit coupling of atomic charge with many-body exchange and dispersion interactions that are related to atomic size and provides a more accurate and robust representation of non-electrostatic non-bonded QM/MM interactions.« less

40 CFR 60.471 - Definitions.

Code of Federal Regulations, 2012 CFR

2012-07-01

.... Electrostatic precipitator (ESP) means an air pollution control device in which solid or liquid particulates in... suface. High velocity air filter (HVAF) means an air pollution control filtration device for the removal... Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) STANDARDS OF...

40 CFR 60.471 - Definitions.

Code of Federal Regulations, 2013 CFR

2013-07-01

.... Electrostatic precipitator (ESP) means an air pollution control device in which solid or liquid particulates in... suface. High velocity air filter (HVAF) means an air pollution control filtration device for the removal... Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) STANDARDS OF...

40 CFR 60.471 - Definitions.

Code of Federal Regulations, 2014 CFR

2014-07-01

.... Electrostatic precipitator (ESP) means an air pollution control device in which solid or liquid particulates in... suface. High velocity air filter (HVAF) means an air pollution control filtration device for the removal... Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) STANDARDS OF...

40 CFR 60.471 - Definitions.

Code of Federal Regulations, 2011 CFR

2011-07-01

.... Electrostatic precipitator (ESP) means an air pollution control device in which solid or liquid particulates in... suface. High velocity air filter (HVAF) means an air pollution control filtration device for the removal... Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) STANDARDS OF...

40 CFR 60.471 - Definitions.

Code of Federal Regulations, 2010 CFR

2010-07-01

.... Electrostatic precipitator (ESP) means an air pollution control device in which solid or liquid particulates in... suface. High velocity air filter (HVAF) means an air pollution control filtration device for the removal... Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) STANDARDS OF...

Exploring Local Electrostatic Effects with Scanning Probe Microscopy: Implications for Piezoresponse Force Microscopy and Triboelectricity

DOE PAGES

Balke, Nina; Maksymovych, Petro; Jesse, Stephen; ...

2014-09-25

The implementation of contact mode Kelvin probe force microscopy (KPFM) utilizes the electrostatic interactions between tip and sample when the tip and sample are in contact with each other. Surprisingly, the electrostatic forces in contact are large enough to be measured even with tips as stiff as 4.5 N/m. As for traditional non-contact KPFM, the signal depends strongly on electrical properties of the sample, such as the dielectric constant, and the tip-properties, such as the stiffness. Since the tip is in contact with the sample, bias-induced changes in the junction potential between tip and sample can be measured with highermore » lateral and temporal resolution compared to traditional non-contact KPFM. Significant and reproducible variations of tip-surface capacitance are observed and attributed to surface electrochemical phenomena. Lastly, observations of significant surface charge states at zero bias and strong hysteretic electromechanical responses at non-ferroelectric surface have significant implications for fields such as triboelectricity and piezoresponse force microscopy.« less

Electrostatic nanolithography in polymer materials: an alternative technique for nanostructures formation

NASA Astrophysics Data System (ADS)

Lyuksyutov, Sergei F.; Paramonov, Pavel B.; Sigalov, Grigori; Vaia, Richard A.; Juhl, Shane; Sancaktar, Erol

2003-10-01

The combination of localized softening attolitres (10^2 -10^4) of polymer film by Jule heating, extremely non-uniform electric field gradients to polarize and manipulate the soften polymer, and single step technique using conventional atomic force microscopy (AFM), establishes a new paradigm for nanolithography in a broad class of polymer materials allowing rapid (order of milliseconds) creation of raised and depressed nanostructures without external heating of a polymer film of AFM tip-film contact [1]. In this work we present recent studies of AFM-assisted electrostatic nanolithography (AFMEN) such as amplitude-modulated AFMEN, and the humidity influence on nanostructures formation during contact mode AFMEN. It has been shown that the aspect ratio of nanostructures grows on the order of magnitude (0.2), while the lateral dimensions of nanodots decreases down to 10-15 nm. [1] S.F. Lyuksyutov, R.A. Vaia, P.B. Paramonov, S. Juhl, L. Waterhouse, R.M. Ralich, G. Sigalov, and E. Sancaktar, "Electrostatic nanolithography in polymers using atomic force microscopy," Nature Materials 2, 468-472 (2003)

Characterization of Dielectric Nanocomposites with Electrostatic Force Microscopy

PubMed Central

El Khoury, D.; Fedorenko, V.; Castellon, J.; Laurentie, J.-C.; Fréchette, M.; Ramonda, M.

2017-01-01

Nanocomposites physical properties unexplainable by general mixture laws are usually supposed to be related to interphases, highly present at the nanoscale. The intrinsic dielectric constant of the interphase and its volume need to be considered in the prediction of the effective permittivity of nanodielectrics, for example. The electrostatic force microscope (EFM) constitutes a promising technique to probe interphases locally. This work reports theoretical finite-elements simulations and experimental measurements to interpret EFM signals in front of nanocomposites with the aim of detecting and characterizing interphases. According to simulations, we designed and synthesized appropriate samples to verify experimentally the ability of EFM to characterize a nanoshell covering nanoparticles, for different shell thicknesses. This type of samples constitutes a simplified electrostatic model of a nanodielectric. Experiments were conducted using either DC or AC-EFM polarization, with force gradient detection method. A comparison between our numerical model and experimental results was performed in order to validate our predictions for general EFM-interphase interactions. PMID:29109811

Surface charge accumulation of particles containing radionuclides in open air

DOE PAGES

Kim, Yong-ha; Yiacoumi, Sotira; Tsouris, Costas

2015-05-01

Radioactivity can induce charge accumulation on radioactive particles. But, electrostatic interactions caused by radioactivity are typically neglected in transport modeling of radioactive plumes because it is assumed that ionizing radiation leads to charge neutralization. The assumption that electrostatic interactions caused by radioactivity are negligible is evaluated here by examining charge accumulation and neutralization on particles containing radionuclides in open air. Moreover, a charge-balance model is employed to predict charge accumulation on radioactive particles. It is shown that particles containing short-lived radionuclides can be charged with multiple elementary charges through radioactive decay. The presence of radioactive particles can significantly modify themore » particle charge distribution in open air and yield an asymmetric bimodal charge distribution, suggesting that strong electrostatic particle interactions may occur during short- and long-range transport of radioactive particles. Possible effects of transported radioactive particles on electrical properties of the local atmosphere are reported. Our study offers insight into transport characteristics of airborne radionuclides. Results are useful in atmospheric transport modeling of radioactive plumes.« less

Electrostatic ion-cyclotron waves in a nonuniform magnetic field

NASA Technical Reports Server (NTRS)

Cartier, S. L.; Dangelo, N.; Merlino, R. L.

1985-01-01

The properties of electrostatic ion-cyclotron waves excited in a single-ended cesium Q machine with a nonuniform magnetic field are described. The electrostatic ion-cyclotron waves are generated in the usual manner by drawing an electron current to a small exciter disk immersed in the plasma column. The parallel and perpendicular (to B) wavelengths and phase velocities are determined by mapping out two-dimensional wave phase contours. The wave frequency f depends on the location of the exciter disk in the nonuniform magnetic field, and propagating waves are only observed in the region where f is approximately greater than fci, where fci is the local ion-cyclotron frequency. The parallel phase velocity is in the direction of the electron drift. From measurements of the plasma properties along the axis, it is inferred that the electron drift velocity is not uniform along the entire current channel. The evidence suggests that the waves begin being excited at that axial position where the critical drift velocity is first exceeded, consistent with a current-driven excitation mechanism.

Cross-correlation focus method with an electrostatic sensor array for local particle velocity measurement in dilute gas-solid two-phase flow

NASA Astrophysics Data System (ADS)

Wang, Chao; Zhang, Jingyu; Gao, Wenbin; Ding, Hongbing; Wu, Weiping

2015-11-01

The gas-solid two-phase flow has been widely applied in the power, chemical and metallurgical industries. It is of great significance in the research of gas-solid two-phase flow to measure particle velocity at different locations in the pipeline. Thus, an electrostatic sensor array comprising eight arc-shaped electrodes was designed. The relationship between the cross-correlation (CC) velocity and the distribution of particle velocity, charge density and electrode spatial sensitivity was analysed. Then the CC sensitivity and its calculation method were proposed. According to the distribution of CC sensitivity, it was found that, between different electrode pairs, it had different focus areas. The CC focus method was proposed for particle velocity measurement at different locations and validated by a belt-style electrostatic induction experiment facility. Finally, the particle velocities at different locations with different flow conditions were measured to research the particle velocity distribution in a dilute horizontal pneumatic conveying pipeline.

ISEE 1 observations of electrostatic ion cyclotron waves in association with ion beams on auroral field lines from about 2.5 to 4.5 R(E)

NASA Technical Reports Server (NTRS)

Catell, C. A.; Mozer, F. S.; Roth, I.; Anderson, R. R.; Elphic, R. C.

1991-01-01

Quasi-monochromatic waves at about the hydrogen cyclotron frequency were observed as the ISEE 1 satellite traversed auroral field lines at radial distances of about 2.5-4.5 R(E) near midnight on June 19, 1981. Waves and both lower and higher frequencies were observed at higher altitudes, and possible electrostatic helium cyclotron and oxygen cyclotron waves occurred at lower altitudes. Upflowing hydrogen and oxygen beams and field-aligned currents occurred simultaneously. The features of the waves are most consistent with the current-driven mode. In addition, numerical studies of the linear dispersion relation, using parameters based on the observations, show that both the parallel and oblique two-stream modes and the ion-beam-driven modes were stable while oblique current-driven modes were unstable. The O(+) and H(+) distributions provide evidence for interactions with local electrostatic ion cyclotron waves and for the H(+)-O(+) two-stream instability at altitudes below the satellite.

Impact of local electrostatic field rearrangement on field ionization

NASA Astrophysics Data System (ADS)

Katnagallu, Shyam; Dagan, Michal; Parviainen, Stefan; Nematollahi, Ali; Grabowski, Blazej; Bagot, Paul A. J.; Rolland, Nicolas; Neugebauer, Jörg; Raabe, Dierk; Vurpillot, François; Moody, Michael P.; Gault, Baptiste

2018-03-01

Field ion microscopy allows for direct imaging of surfaces with true atomic resolution. The high charge density distribution on the surface generates an intense electric field that can induce ionization of gas atoms. We investigate the dynamic nature of the charge and the consequent electrostatic field redistribution following the departure of atoms initially constituting the surface in the form of an ion, a process known as field evaporation. We report on a new algorithm for image processing and tracking of individual atoms on the specimen surface enabling quantitative assessment of shifts in the imaged atomic positions. By combining experimental investigations with molecular dynamics simulations, which include the full electric charge, we confirm that change is directly associated with the rearrangement of the electrostatic field that modifies the imaging gas ionization zone. We derive important considerations for future developments of data reconstruction in 3D field ion microscopy, in particular for precise quantification of lattice strains and characterization of crystalline defects at the atomic scale.

Microwave Interferometric Density Measurements of a Pulsed Helicon Source

NASA Astrophysics Data System (ADS)

Scime, Ethan; Scime, Earl; Thompson, Derek

2017-10-01

The intense rf environment of a helicon plasma source is problematic for electrostatic probe measurements of plasma density, particularly at low neutral pressures. Here we present measurements of the line-integrated plasma density in a helicon plasma source using a multi-frequency (20-40 GHz) microwave interferometer. The design of the diagnostic and the data acquisition system are presented, as well as a comparison to density profiles obtained with a moveable electrostatic probe. A parametric fit to the probe profile measurements is used to determine the peak density from the microwave density measurements. This work supported by U.S. National Science Foundation Grant No. PHY-1360278.

Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study.

PubMed

Altun, Ahmet; Neese, Frank; Bistoni, Giovanni

2018-01-01

The local energy decomposition (LED) analysis allows for a decomposition of the accurate domain-based local pair natural orbital CCSD(T) [DLPNO-CCSD(T)] energy into physically meaningful contributions including geometric and electronic preparation, electrostatic interaction, interfragment exchange, dynamic charge polarization, and London dispersion terms. Herein, this technique is employed in the study of hydrogen-bonding interactions in a series of conformers of water and hydrogen fluoride dimers. Initially, DLPNO-CCSD(T) dissociation energies for the most stable conformers are computed and compared with available experimental data. Afterwards, the decay of the LED terms with the intermolecular distance ( r ) is discussed and results are compared with the ones obtained from the popular symmetry adapted perturbation theory (SAPT). It is found that, as expected, electrostatic contributions slowly decay for increasing r and dominate the interaction energies in the long range. London dispersion contributions decay as expected, as r -6 . They significantly affect the depths of the potential wells. The interfragment exchange provides a further stabilizing contribution that decays exponentially with the intermolecular distance. This information is used to rationalize the trend of stability of various conformers of the water and hydrogen fluoride dimers.

Deconstructing Free Energies in the Law of Matching Water Affinities.

PubMed

Shi, Yu; Beck, Thomas

2017-03-09

The law of matching water affinities (LMWA) is explored in classical molecular dynamics simulations of several alkali halide ion pairs, spanning the size range from small kosmotropes to large chaotropes. The ion-ion potentials of mean force (PMFs) are computed using three methods: the local molecular field theory (LMFT), the weighted histogram analysis method (WHAM), and integration of the average force. All three methods produce the same total PMF for a given ion pair. In addition, LMFT-based partitioning into van der Waals and local and far-field electrostatic free energies and assessment of the enthalpic, entropic, and ion-water components yield insights into the origins of the observed free energy profiles in water. The results highlight the importance of local electrostatic interactions in determining the shape of the PMFs, while longer-ranged interactions enhance the overall ion-ion attraction, as expected in a dielectric continuum model. The association equilibrium constants are estimated from the smooth WHAM curves and compared to available experimental conductance data. By examining the variations in the average hydration numbers of ions with ion-ion distance, a correlation of the water structure in the hydration shells with the free energy features is found.

A PI4P-driven electrostatic field controls cell membrane identity and signaling in plants

PubMed Central

Simon, Mathilde Laetitia Audrey; Platre, Matthieu Pierre; Marquès-Bueno, Maria Mar; Armengot, Laia; Stanislas, Thomas; Bayle, Vincent; Caillaud, Marie-Cécile; Jaillais, Yvon

2016-01-01

Many signaling proteins permanently or transiently localize to specific organelles for function. It is well established that certain lipids act as biochemical landmarks to specify compartment identity. However, they also influence membrane biophysical properties, which emerge as important features in specifying cellular territories. Such parameters include the membrane inner surface potential, which varies according to the lipid composition of each organelle. Here, we found that the plant plasma membrane (PM) and the cell plate of dividing cells have a unique electrostatic signature controlled by phosphatidylinositol-4-phosphate (PI4P). Our results further reveal that, contrarily to other eukaryotes, PI4P massively accumulates at the PM, establishing it as a critical hallmark of this membrane in plants. Membrane surface charges control the PM localization and function of the polar auxin transport regulator PINOID, as well as proteins from the BRI1 KINASE INHIBITOR1 (BKI1)/MEMBRANE ASSOCIATED KINASE REGULATORs (MAKRs) family, which are involved in brassinosteroid and receptor-like kinase signaling. We anticipate that this PI4P-driven physical membrane property will control the localization and function of many proteins involved in development, reproduction, immunity and nutrition. PMID:27322096

Computational Amide I Spectroscopy for Refinement of Disordered Peptide Ensembles: Maximum Entropy and Related Approaches

NASA Astrophysics Data System (ADS)

Reppert, Michael; Tokmakoff, Andrei

The structural characterization of intrinsically disordered peptides (IDPs) presents a challenging biophysical problem. Extreme heterogeneity and rapid conformational interconversion make traditional methods difficult to interpret. Due to its ultrafast (ps) shutter speed, Amide I vibrational spectroscopy has received considerable interest as a novel technique to probe IDP structure and dynamics. Historically, Amide I spectroscopy has been limited to delivering global secondary structural information. More recently, however, the method has been adapted to study structure at the local level through incorporation of isotope labels into the protein backbone at specific amide bonds. Thanks to the acute sensitivity of Amide I frequencies to local electrostatic interactions-particularly hydrogen bonds-spectroscopic data on isotope labeled residues directly reports on local peptide conformation. Quantitative information can be extracted using electrostatic frequency maps which translate molecular dynamics trajectories into Amide I spectra for comparison with experiment. Here we present our recent efforts in the development of a rigorous approach to incorporating Amide I spectroscopic restraints into refined molecular dynamics structural ensembles using maximum entropy and related approaches. By combining force field predictions with experimental spectroscopic data, we construct refined structural ensembles for a family of short, strongly disordered, elastin-like peptides in aqueous solution.

A PtdIns(4)P-driven electrostatic field controls cell membrane identity and signalling in plants.

PubMed

Simon, Mathilde Laetitia Audrey; Platre, Matthieu Pierre; Marquès-Bueno, Maria Mar; Armengot, Laia; Stanislas, Thomas; Bayle, Vincent; Caillaud, Marie-Cécile; Jaillais, Yvon

2016-06-20

Many signalling proteins permanently or transiently localize to specific organelles. It is well established that certain lipids act as biochemical landmarks to specify compartment identity. However, they also influence membrane biophysical properties, which emerge as important features in specifying cellular territories. Such parameters include the membrane inner surface potential, which varies according to the lipid composition of each organelle. Here, we found that the plant plasma membrane (PM) and the cell plate of dividing cells have a unique electrostatic signature controlled by phosphatidylinositol-4-phosphate (PtdIns(4)P). Our results further reveal that, contrarily to other eukaryotes, PtdIns(4)P massively accumulates at the PM, establishing it as a critical hallmark of this membrane in plants. Membrane surface charges control the PM localization and function of the polar auxin transport regulator PINOID as well as proteins from the BRI1 KINASE INHIBITOR1 (BKI1)/MEMBRANE ASSOCIATED KINASE REGULATOR (MAKR) family, which are involved in brassinosteroid and receptor-like kinase signalling. We anticipate that this PtdIns(4)P-driven physical membrane property will control the localization and function of many proteins involved in development, reproduction, immunity and nutrition.

Cross-separatrix Coupling in Nonlinear Global Electrostatic Turbulent Transport in C-2U

NASA Astrophysics Data System (ADS)

Lau, Calvin; Fulton, Daniel; Bao, Jian; Lin, Zhihong; Binderbauer, Michl; Tajima, Toshiki; Schmitz, Lothar; TAE Team

2017-10-01

In recent years, the progress of the C-2/C-2U advanced beam-driven field-reversed configuration (FRC) experiments at Tri Alpha Energy, Inc. has pushed FRCs to transport limited regimes. Understanding particle and energy transport is a vital step towards an FRC reactor, and two particle-in-cell microturbulence codes, the Gyrokinetic Toroidal Code (GTC) and A New Code (ANC), are being developed and applied toward this goal. Previous local electrostatic GTC simulations find the core to be robustly stable with drift-wave instability only in the scrape-off layer (SOL) region. However, experimental measurements showed fluctuations in both regions; one possibility is that fluctuations in the core originate from the SOL, suggesting the need for non-local simulations with cross-separatrix coupling. Current global ANC simulations with gyrokinetic ions and adiabatic electrons find that non-local effects (1) modify linear growth-rates and frequencies of instabilities and (2) allow instability to move from the unstable SOL to the linearly stable core. Nonlinear spreading is also seen prior to mode saturation. We also report on the progress of the first turbulence simulations in the SOL. This work is supported by the Norman Rostoker Fellowship.

The Multiple-Minima Problem in Protein Folding

NASA Astrophysics Data System (ADS)

Scheraga, Harold A.

1991-10-01

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

Progress Towards a New Technique for Measuring Local Electric and Magnetic Field Fluctuations in High Temperature Plasmas

NASA Astrophysics Data System (ADS)

Burke, M. G.; Fonck, R. J.; McKee, G. R.; Winz, G. R.

2017-10-01

Local measurements of electrostatic and magnetic turbulence in fusion grade plasmas is a critical missing component in advancing our understanding of current experiments and validating nonlinear turbulence simulations. A novel diagnostic for measuring local electric and magnetic field fluctuations (Ẽ and B ) is being developed to address this need. It employs high-speed measurements of the spectral linewidth and/or line intensities of the Motional Stark Effect split neutral beam emission. This emission is split into several spectral components, with the amount of splitting being proportional to local magnetic and electric fields at the emission site. High spectral resolution ( 0.025 nm), high throughput ( 0.01 cm2str), and high speed (f 250 kHz) are required for the measurement of fast changes in the MSE spectrum. Spatial heterodyne spectroscopy (SHS) techniques coupled to a CMOS detector can meet these demands. A prototype SHS has been deployed to DIII-D for initial testing in the tokamak environment, SNR evaluation, and neutral beam efficacy. In addition, design studies of the SHS interferogram are ongoing to further optimize the measurement technique. One major contributor to loss of fringe contrast is line broadening arising from employing a large collection lens. This broadening can be mitigated by making the lens at the tokamak wall optically conjugate with the interference fringes image field. Work supported by US DOE Grant DE-FG02-89ER53296.

In situ structure and dynamics of DNA origami determined through molecular dynamics simulations

PubMed Central

Yoo, Jejoong; Aksimentiev, Aleksei

2013-01-01

The DNA origami method permits folding of long single-stranded DNA into complex 3D structures with subnanometer precision. Transmission electron microscopy, atomic force microscopy, and recently cryo-EM tomography have been used to characterize the properties of such DNA origami objects, however their microscopic structures and dynamics have remained unknown. Here, we report the results of all-atom molecular dynamics simulations that characterized the structural and mechanical properties of DNA origami objects in unprecedented microscopic detail. When simulated in an aqueous environment, the structures of DNA origami objects depart from their idealized targets as a result of steric, electrostatic, and solvent-mediated forces. Whereas the global structural features of such relaxed conformations conform to the target designs, local deformations are abundant and vary in magnitude along the structures. In contrast to their free-solution conformation, the Holliday junctions in the DNA origami structures adopt a left-handed antiparallel conformation. We find the DNA origami structures undergo considerable temporal fluctuations on both local and global scales. Analysis of such structural fluctuations reveals the local mechanical properties of the DNA origami objects. The lattice type of the structures considerably affects global mechanical properties such as bending rigidity. Our study demonstrates the potential of all-atom molecular dynamics simulations to play a considerable role in future development of the DNA origami field by providing accurate, quantitative assessment of local and global structural and mechanical properties of DNA origami objects. PMID:24277840

In situ structure and dynamics of DNA origami determined through molecular dynamics simulations.

PubMed

Yoo, Jejoong; Aksimentiev, Aleksei

2013-12-10

The DNA origami method permits folding of long single-stranded DNA into complex 3D structures with subnanometer precision. Transmission electron microscopy, atomic force microscopy, and recently cryo-EM tomography have been used to characterize the properties of such DNA origami objects, however their microscopic structures and dynamics have remained unknown. Here, we report the results of all-atom molecular dynamics simulations that characterized the structural and mechanical properties of DNA origami objects in unprecedented microscopic detail. When simulated in an aqueous environment, the structures of DNA origami objects depart from their idealized targets as a result of steric, electrostatic, and solvent-mediated forces. Whereas the global structural features of such relaxed conformations conform to the target designs, local deformations are abundant and vary in magnitude along the structures. In contrast to their free-solution conformation, the Holliday junctions in the DNA origami structures adopt a left-handed antiparallel conformation. We find the DNA origami structures undergo considerable temporal fluctuations on both local and global scales. Analysis of such structural fluctuations reveals the local mechanical properties of the DNA origami objects. The lattice type of the structures considerably affects global mechanical properties such as bending rigidity. Our study demonstrates the potential of all-atom molecular dynamics simulations to play a considerable role in future development of the DNA origami field by providing accurate, quantitative assessment of local and global structural and mechanical properties of DNA origami objects.

Design and Fabrication of a Differential Electrostatic Accelerometer for Space-Station Testing of the Equivalence Principle.

PubMed

Han, Fengtian; Liu, Tianyi; Li, Linlin; Wu, Qiuping

2016-08-10

The differential electrostatic space accelerometer is an equivalence principle (EP) experiment instrument proposed to operate onboard China's space station in the 2020s. It is designed to compare the spin-spin interaction between two rotating extended bodies and the Earth to a precision of 10(-12), which is five orders of magnitude better than terrestrial experiment results to date. To achieve the targeted test accuracy, the sensitive space accelerometer will use the very soft space environment provided by a quasi-drag-free floating capsule and long-time observation of the free-fall mass motion for integration of the measurements over 20 orbits. In this work, we describe the design and capability of the differential accelerometer to test weak space acceleration. Modeling and simulation results of the electrostatic suspension and electrostatic motor are presented based on attainable space microgravity condition. Noise evaluation shows that the electrostatic actuation and residual non-gravitational acceleration are two major noise sources. The evaluated differential acceleration noise is 1.01 × 10(-9) m/s²/Hz(1/2) at the NEP signal frequency of 0.182 mHz, by neglecting small acceleration disturbances. The preliminary work on development of the first instrument prototype is introduced for on-ground technological assessments. This development has already confirmed several crucial fabrication processes and measurement techniques and it will open the way to the construction of the final differential space accelerometer.

Design and Fabrication of a Differential Electrostatic Accelerometer for Space-Station Testing of the Equivalence Principle

PubMed Central

Han, Fengtian; Liu, Tianyi; Li, Linlin; Wu, Qiuping

2016-01-01

The differential electrostatic space accelerometer is an equivalence principle (EP) experiment instrument proposed to operate onboard China’s space station in the 2020s. It is designed to compare the spin-spin interaction between two rotating extended bodies and the Earth to a precision of 10−12, which is five orders of magnitude better than terrestrial experiment results to date. To achieve the targeted test accuracy, the sensitive space accelerometer will use the very soft space environment provided by a quasi-drag-free floating capsule and long-time observation of the free-fall mass motion for integration of the measurements over 20 orbits. In this work, we describe the design and capability of the differential accelerometer to test weak space acceleration. Modeling and simulation results of the electrostatic suspension and electrostatic motor are presented based on attainable space microgravity condition. Noise evaluation shows that the electrostatic actuation and residual non-gravitational acceleration are two major noise sources. The evaluated differential acceleration noise is 1.01 × 10−9 m/s2/Hz1/2 at the NEP signal frequency of 0.182 mHz, by neglecting small acceleration disturbances. The preliminary work on development of the first instrument prototype is introduced for on-ground technological assessments. This development has already confirmed several crucial fabrication processes and measurement techniques and it will open the way to the construction of the final differential space accelerometer. PMID:27517927

Recycle technology for recovering resources and products from waste printed circuit boards.

PubMed

Li, Jia; Lu, Hongzhou; Guo, Jie; Xu, Zhenming; Zhou, Yaohe

2007-03-15

The printed circuit board (PCB) contains nearly 28% metals that are abundant non-ferrous metals such as Cu, Al, Sn, etc. The purity of precious metals in PCBs is more than 10 times higher than that of rich-content minerals. Therefore, recycling of PCBs is an important subject not only from the treatment of waste but also from the recovery of valuable materials. Chemical and mechanical methods are two traditional recycling processes for waste PCBs. However, the prospect of chemical methods will be limited since the emission of toxic liquid or gas brings secondary pollution to the environment during the process. Mechanical processes, such as shape separation, jigging, density-based separation, and electrostatic separation have been widely utilized in the recycling industry. But, recycling of waste PCBs is only beginning. In this study, a total of 400 kg of waste PCBs was processed by a recycle technology without negative impact to the environment. The technology contained mechanical two-step crushing, corona electrostatic separating, and recovery. The results indicated that (i) two-step crushing was an effect process to strip metals from base plates completely; (ii) the size of particles between 0.6 and 1.2 mm was suitable for corona electrostatic separating during industrial application; and (iii) the nonmetal of waste PCBs attained 80% weight of a kind of nonmetallic plate that expanded the applying prospect of waste nonmetallic materials.

The Situational Awareness Sensor Suite for the ISS (SASSI): A Mission Concept to Investigate ISS Charging and Wake Effects

NASA Technical Reports Server (NTRS)

Krause, L. Habash; Minow, J. I.; Coffey, V. N.; Gilchrist, Brian E.; Hoegy, W. R.

2014-01-01

The complex interaction between the International Space Station (ISS) and the surrounding plasma environment often generates unpredictable environmental situations that affect operations. Examples of affected systems include extravehicular activity (EVA) safety, solar panel efficiency, and scientific instrument integrity. Models and heuristically-derived best practices are well-suited for routine operations, but when it comes to unusual or anomalous events or situations, especially those driven by space weather, there is no substitute for real-time monitoring. Space environment data collected in real-time (or near-real time) can be used operationally for both real-time alarms and data sources in assimilative models to predict environmental conditions important for operational planning. Fixed space weather instruments mounted to the ISS can be used for monitoring the ambient space environment, but knowing whether or not (or to what extent) the ISS affects the measurements themselves requires adequate space situational awareness (SSA) local to the ISS. This paper presents a mission concept to use a suite of plasma instruments mounted at the end of the ISS robotic arm to systematically explore the interaction between the Space Station structure and its surrounding environment. The Situational Awareness Sensor Suite for the ISS (SASSI) would be deployed and operated on the ISS Express Logistics Carrier (ELC) for long-term "survey mode" observations and the Space Station Remote Manipulator System (SSRMS) for short-term "campaign mode" observations. Specific areas of investigation include: 1) ISS frame and surface charging during perturbations of the local ISS space environment, 2) calibration of the ISS Floating Point Measurement Unit (FPMU), 3) long baseline measurements of ambient ionospheric electric potential structures, 4) electromotive force-induced currents within large structures moving through a magnetized plasma, and 5) wake-induced ion waves in both electrostatic (i.e. particles) and electromagnetic modes. SASSI will advance the understanding of plasma-boundary interaction phenomena, demonstrate a suite a sensors acting in concert to provide effective SSA, and validate and/or calibrate existing ISS space environment instruments and models.

Investigation of dust transport on the lunar surface in laboratory plasmas

NASA Astrophysics Data System (ADS)

Wang, X.; Horanyi, M.; Robertson, S. H.

2009-12-01

There has been much evidence indicating dust levitation and transport on or near the lunar surface. Dust mobilization is likely to be caused by electrostatic forces acting on small lunar dust particles that are charged by UV radiation and solar wind plasma. To learn about the basic physical process, we investigated the dynamics of dust grains on a conducting surface in laboratory plasmas. The first experiment was conducted with a dust pile (JSC-Mars-1) sitting on a negatively biased surface in plasma. The dust pile spread and formed a diffusing dust ring. Dust hopping was confirmed by noticing grains on protruding surfaces. The electrostatic potential distributions measured above the dust pile show an outward pointing electrostatic force and a non-monotonic sheath above the dust pile, indicating a localized upward electrostatic force responsible for lifting dust off the surface. The second experiment was conducted with a dust pile sitting on an electrically floating conducting surface in plasma with an electron beam. Potential measurements show a horizontal electric field at the dust/surface boundary and an enhanced vertical electric field in the sheath above the dust pile when the electron beam current is set to be comparable to the Bohm ion current. Secondary electrons emitted from the surfaces play an important role in this case.

Cytoplasmic dynein binding, run length, and velocity are guided by long-range electrostatic interactions

PubMed Central

Li, Lin; Alper, Joshua; Alexov, Emil

2016-01-01

Dyneins are important molecular motors involved in many essential biological processes, including cargo transport along microtubules, mitosis, and in cilia. Dynein motility involves the coupling of microtubule binding and unbinding to a change in the configuration of the linker domain induced by ATP hydrolysis, which occur some 25 nm apart. This leaves the accuracy of dynein stepping relatively inaccurate and susceptible to thermal noise. Using multi-scale modeling with a computational focusing technique, we demonstrate that the microtubule forms an electrostatic funnel that guides the dynein’s microtubule binding domain (MTBD) as it finally docks to the precise, keyed binding location on the microtubule. Furthermore, we demonstrate that electrostatic component of the MTBD’s binding free energy is linearly correlated with the velocity and run length of dynein, and we use this linearity to predict the effect of mutating each glutamic and aspartic acid located in MTBD domain to alanine. Lastly, we show that the binding of dynein to the microtubule is associated with conformational changes involving several helices, and we localize flexible hinge points within the stalk helices. Taken all together, we demonstrate that long range electrostatic interactions bring a level of precision to an otherwise noisy dynein stepping process. PMID:27531742

Electric-field-driven phase transition in vanadium dioxide

NASA Astrophysics Data System (ADS)

Wu, B.; Zimmers, A.; Aubin, H.; Ghosh, R.; Liu, Y.; Lopez, R.

2011-12-01

We report on local probe measurements of current-voltage and electrostatic force-voltage characteristics of electric-field-induced insulator to metal transition in VO2 thin film. In conducting AFM mode, switching from the insulating to metallic state occurs for electric-field threshold E˜6.5×107Vm-1 at 300K. Upon lifting the tip above the sample surface, we find that the transition can also be observed through a change in electrostatic force and in tunneling current. In this noncontact regime, the transition is characterized by random telegraphic noise. These results show that electric field alone is sufficient to induce the transition; however, the electronic current provides a positive feedback effect that amplifies the phenomena.

Channel surface plasmons in a continuous and flat graphene sheet

NASA Astrophysics Data System (ADS)

Chaves, A. J.; Peres, N. M. R.; da Costa, D. R.; Farias, G. A.

2018-05-01

We derive an integral equation describing surface-plasmon polaritons in graphene deposited on a substrate with a planar surface and a dielectric protrusion in the opposite surface of the dielectric slab. We show that the problem is mathematically equivalent to the solution of a Fredholm equation, which we solve exactly. In addition, we show that the dispersion relation of the channel surface plasmons is determined by the geometric parameters of the protrusion alone. We also show that such a system supports both even and odd modes. We give the electrostatic potential and the intensity plot of the electrostatic field, which clearly show the transverse localized nature of the surface plasmons in a continuous and flat graphene sheet.

Energy decomposition analysis of the interactions in adduct ions of acetophenone and Na+, NH4+ and H+ in the gas phase

NASA Astrophysics Data System (ADS)

Sugimura, Natsuhiko; Igarashi, Yoko; Aoyama, Reiko; Shibue, Toshimichi

2017-09-01

The physical origins of the interactions in the acetophenone cation adducts [M+Na]+, [M+NH4]+, and [M+H]+ were explored by localized molecular orbital-energy decomposition analysis and density functional theory. The analyses highlighted the differences in the interactions in the three adduct ions. Electrostatic energy was important in [M+Na]+ and there was little change in the acetophenone orbital shape. Both electrostatic and polarization energy were important in [M+NH4]+, and a considerable change in the orbital shape occurred to maximize the strength of the hydrogen bond. Polarization energy was the major attractive force in [M+H]+.

Correlation of Mechanical Properties in Bulk Metallic Glasses with 27Al NMR Characteristics

DTIC Science & Technology

2011-12-01

recycle delay of 300 ms. Magnetization measurements were conducted at room temperature using a Quantum Design SQUID magne- tometer. The magnetization of...Gangopadhyay A K, et al. First X-ray scattering studies on electrostatically levitated metallic liquids: Demonstrated influence of local icosahedral

Active space debris charging for contactless electrostatic disposal maneuvers

NASA Astrophysics Data System (ADS)

Schaub, Hanspeter; Sternovsky, Zoltán

2014-01-01

The remote charging of a passive object using an electron beam enables touchless re-orbiting of large space debris from geosynchronous orbit (GEO) using electrostatic forces. The advantage of this method is that it can operate with a separation distance of multiple craft radii, thus reducing the risk of collision. The charging of the tug-debris system to high potentials is achieved by active charge transfer using a directed electron beam. Optimal potential distributions using isolated- and coupled-sphere models are discussed. A simple charging model takes into account the primary electron beam current, ultra-violet radiation induced photoelectron emission, collection of plasma particles, secondary electron emission and the recapture of emitted particles. The results show that through active charging in a GEO space environment high potentials can be both achieved and maintained with about a 75% transfer efficiency. Further, the maximum electrostatic tractor force is shown to be insensitive to beam current levels. This latter later result is important when considering debris with unknown properties.

Report on the survey for electrostatic discharges on Mars using NASA's Deep Space Network (DSN)

NASA Astrophysics Data System (ADS)

Arabshahi, S.; Majid, W.; Geldzahler, B.; Kocz, J.; Schulter, T.; White, L.

2017-12-01

Mars atmosphere has strong dust activity. It is suggested that the larger regional storms are capable of producing electric fields large enough to initiate electrostatic discharges. The storms have charging process similar to terrestrial dust devils and have hot cores and complicated vortex winds similar to terrestrial thunderstorms. However, due to uncertainties in our understanding of the electrical environment of the storms and absence of related in-situ measurements, the existence (or non-existence) of such electrostatic discharges on the planet is yet to be confirmed. Knowing about the electrical activity on Mars is essential for future human explorations of the planet. We have recently launched a long-term monitoring campaign at NASA's Madrid Deep Space Communication Complex (MDSCC) to search for powerful discharges on Mars. The search occurs during routine tracking of Mars orbiting spacecraft by Deep Space Network (DSN) radio telescope. In this presentation, we will report on the result of processing and analysis of the data from the first six months of our campaign.

Electrostatic melting in a single-molecule field-effect transistor with applications in genomic identification

PubMed Central

Vernick, Sefi; Trocchia, Scott M.; Warren, Steven B.; Young, Erik F.; Bouilly, Delphine; Gonzalez, Ruben L.; Nuckolls, Colin; Shepard, Kenneth L.

2017-01-01

The study of biomolecular interactions at the single-molecule level holds great potential for both basic science and biotechnology applications. Single-molecule studies often rely on fluorescence-based reporting, with signal levels limited by photon emission from single optical reporters. The point-functionalized carbon nanotube transistor, known as the single-molecule field-effect transistor, is a bioelectronics alternative based on intrinsic molecular charge that offers significantly higher signal levels for detection. Such devices are effective for characterizing DNA hybridization kinetics and thermodynamics and enabling emerging applications in genomic identification. In this work, we show that hybridization kinetics can be directly controlled by electrostatic bias applied between the device and the surrounding electrolyte. We perform the first single-molecule experiments demonstrating the use of electrostatics to control molecular binding. Using bias as a proxy for temperature, we demonstrate the feasibility of detecting various concentrations of 20-nt target sequences from the Ebolavirus nucleoprotein gene in a constant-temperature environment. PMID:28516911

FORCES DICTATING COLLOIDAL INTERACTIONS BETWEEN VIRUSES AND SOIL

EPA Science Inventory

The fate and transport of viruses in soil and aquatic environments were studied with respect to the different forces involved in the process of sorption of these viruses on soil particles. In accordance with the classical DLVO theory, we have calculated the repulsive electrostat...

Force Field for Water Based on Neural Network.

PubMed

Wang, Hao; Yang, Weitao

2018-05-18

We developed a novel neural network based force field for water based on training with high level ab initio theory. The force field was built based on electrostatically embedded many-body expansion method truncated at binary interactions. Many-body expansion method is a common strategy to partition the total Hamiltonian of large systems into a hierarchy of few-body terms. Neural networks were trained to represent electrostatically embedded one-body and two-body interactions, which require as input only one and two water molecule calculations at the level of ab initio electronic structure method CCSD/aug-cc-pVDZ embedded in the molecular mechanics water environment, making it efficient as a general force field construction approach. Structural and dynamic properties of liquid water calculated with our force field show good agreement with experimental results. We constructed two sets of neural network based force fields: non-polarizable and polarizable force fields. Simulation results show that the non-polarizable force field using fixed TIP3P charges has already behaved well, since polarization effects and many-body effects are implicitly included due to the electrostatic embedding scheme. Our results demonstrate that the electrostatically embedded many-body expansion combined with neural network provides a promising and systematic way to build the next generation force fields at high accuracy and low computational costs, especially for large systems.

Investigation of the biofuel flue and producer gases cleaning efficiency using ESP

NASA Astrophysics Data System (ADS)

Poškas, Robertas; Sirvydas, Arūnas; Poškas, Povilas; Striūgas, Nerijus; Pedišius, Nerijus; Valinčius, Vitas

2017-11-01

The use of biofuel has been increasing in Europe over the last years, and the reason for that is acceptable cost and the least negative impact on the environment. However, NOx and emissions of fine particulates are important, and biofuel is still a disadvantage compared to oil and natural gas fired systems. Usually, flue gas is filtered in multicyclones or fibre filters before discharge into the atmosphere. Yet, in the case of fine particulates, the filters of such type do not show high effectiveness, thus electrostatic precipitators are used. In this comparative study on biofuel (wood pellets), the collection efficiency of solid particles from a class 3 boiler (50 kW) and from a gasification unit (100 kW) was investigated. Although releases of solid particles from modern boilers are low, a combination of such a boiler with an electrostatic precipitator may reduce the releases of particles to the minimum, and the collection efficiency of the electrostatic precipitator obtained during the investigation was 98-99%. There is a big difference in particle concentrations comparing the systems with flue gas and producer gas. As the working conditions in the test section with producer gas were harder, it led to lower efficiency of the electrostatic precipitator ( 75%).

Cyclophilin A catalyzes proline isomerization by an electrostatic handle mechanism

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

Camilloni, Carlo; Sahakyan, Aleksander B.; Holliday, Michael

2014-07-15

Proline isomerization is a ubiquitous process that plays a key role in the folding of proteins and in the regulation of their functions1-3. Different families of enzymes, known as peptidyl-prolyl isomerases (PPIases), catalyse this reaction, which involves the interconversion between the cis and trans isomers of the Nterminal amide bond of the amino acid proline2,3. A complete description of the mechanisms by which these enzymes function, however, has remained elusive. Here, we show that cyclophilin A, one of the most common PPIases4, provides a catalytic environment that acts on the substrate through an electrostatic lever mechanism. In this mechanism, themore » electrostatic field in the catalytic site turns the electric dipole associated with the carboxylic group of the amino acid preceding the proline in the substrate, thus causing the rotation of the peptide bond between the two residues. This mechanism resulted from the analysis of an ensemble of conformations populated by cyclophilin A during the enzymatic reaction using a combination of NMR measurements, molecular dynamics simulations and density functional theory calculations. We anticipate that this approach will be helpful in elucidating whether the electrostatic lever mechanism that we describe is common to other PPIases, and more generally to characterise other enzymatic processes.« less

Anisotropic solvent model of the lipid bilayer. 1. Parameterization of long-range electrostatics and first solvation shell effects.

PubMed

Lomize, Andrei L; Pogozheva, Irina D; Mosberg, Henry I

2011-04-25

A new implicit solvation model was developed for calculating free energies of transfer of molecules from water to any solvent with defined bulk properties. The transfer energy was calculated as a sum of the first solvation shell energy and the long-range electrostatic contribution. The first term was proportional to solvent accessible surface area and solvation parameters (σ(i)) for different atom types. The electrostatic term was computed as a product of group dipole moments and dipolar solvation parameter (η) for neutral molecules or using a modified Born equation for ions. The regression coefficients in linear dependencies of solvation parameters σ(i) and η on dielectric constant, solvatochromic polarizability parameter π*, and hydrogen-bonding donor and acceptor capacities of solvents were optimized using 1269 experimental transfer energies from 19 organic solvents to water. The root-mean-square errors for neutral compounds and ions were 0.82 and 1.61 kcal/mol, respectively. Quantification of energy components demonstrates the dominant roles of hydrophobic effect for nonpolar atoms and of hydrogen-bonding for polar atoms. The estimated first solvation shell energy outweighs the long-range electrostatics for most compounds including ions. The simplicity and computational efficiency of the model allows its application for modeling of macromolecules in anisotropic environments, such as biological membranes.

Cyclophilin A catalyzes proline isomerization by an electrostatic handle mechanism

PubMed Central

Camilloni, Carlo; Sahakyan, Aleksandr B.; Holliday, Michael J.; Isern, Nancy G.; Zhang, Fengli; Eisenmesser, Elan Z.; Vendruscolo, Michele

2014-01-01

Proline isomerization is a ubiquitous process that plays a key role in the folding of proteins and in the regulation of their functions. Different families of enzymes, known as “peptidyl-prolyl isomerases” (PPIases), catalyze this reaction, which involves the interconversion between the cis and trans isomers of the N-terminal amide bond of the amino acid proline. However, complete descriptions of the mechanisms by which these enzymes function have remained elusive. We show here that cyclophilin A, one of the most common PPIases, provides a catalytic environment that acts on the substrate through an electrostatic handle mechanism. In this mechanism, the electrostatic field in the catalytic site turns the electric dipole associated with the carbonyl group of the amino acid preceding the proline in the substrate, thus causing the rotation of the peptide bond between the two residues. We identified this mechanism using a combination of NMR measurements, molecular dynamics simulations, and density functional theory calculations to simultaneously determine the cis-bound and trans-bound conformations of cyclophilin A and its substrate as the enzymatic reaction takes place. We anticipate that this approach will be helpful in elucidating whether the electrostatic handle mechanism that we describe here is common to other PPIases and, more generally, in characterizing other enzymatic processes. PMID:24982184

Cyclophilin A catalyzes proline isomerization by an electrostatic handle mechanism.

PubMed

Camilloni, Carlo; Sahakyan, Aleksandr B; Holliday, Michael J; Isern, Nancy G; Zhang, Fengli; Eisenmesser, Elan Z; Vendruscolo, Michele

2014-07-15

Proline isomerization is a ubiquitous process that plays a key role in the folding of proteins and in the regulation of their functions. Different families of enzymes, known as "peptidyl-prolyl isomerases" (PPIases), catalyze this reaction, which involves the interconversion between the cis and trans isomers of the N-terminal amide bond of the amino acid proline. However, complete descriptions of the mechanisms by which these enzymes function have remained elusive. We show here that cyclophilin A, one of the most common PPIases, provides a catalytic environment that acts on the substrate through an electrostatic handle mechanism. In this mechanism, the electrostatic field in the catalytic site turns the electric dipole associated with the carbonyl group of the amino acid preceding the proline in the substrate, thus causing the rotation of the peptide bond between the two residues. We identified this mechanism using a combination of NMR measurements, molecular dynamics simulations, and density functional theory calculations to simultaneously determine the cis-bound and trans-bound conformations of cyclophilin A and its substrate as the enzymatic reaction takes place. We anticipate that this approach will be helpful in elucidating whether the electrostatic handle mechanism that we describe here is common to other PPIases and, more generally, in characterizing other enzymatic processes.

Dynamical Generation of Quasi-Stationary Alfvenic Double Layers and Charge Holes and Unified Theory of Quasi-Static and Alfvenic Auroral Arc Formation

NASA Astrophysics Data System (ADS)

Song, Y.; Lysak, R. L.

2015-12-01

Parallel E-fields play a crucial role for the acceleration of charged particles, creating discrete aurorae. However, once the parallel electric fields are produced, they will disappear right away, unless the electric fields can be continuously generated and sustained for a fairly long time. Thus, the crucial question in auroral physics is how to generate such a powerful and self-sustained parallel electric fields which can effectively accelerate charge particles to high energy during a fairly long time. We propose that nonlinear interaction of incident and reflected Alfven wave packets in inhomogeneous auroral acceleration region can produce quasi-stationary non-propagating electromagnetic plasma structures, such as Alfvenic double layers (DLs) and Charge Holes. Such Alfvenic quasi-static structures often constitute powerful high energy particle accelerators. The Alfvenic DL consists of localized self-sustained powerful electrostatic electric fields nested in a low density cavity and surrounded by enhanced magnetic and mechanical stresses. The enhanced magnetic and velocity fields carrying the free energy serve as a local dynamo, which continuously create the electrostatic parallel electric field for a fairly long time. The generated parallel electric fields will deepen the seed low density cavity, which then further quickly boosts the stronger parallel electric fields creating both Alfvenic and quasi-static discrete aurorae. The parallel electrostatic electric field can also cause ion outflow, perpendicular ion acceleration and heating, and may excite Auroral Kilometric Radiation.

Full-Particle Simulations on Electrostatic Plasma Environment near Lunar Vertical Holes

NASA Astrophysics Data System (ADS)

Miyake, Y.; Nishino, M. N.

2015-12-01

The Kaguya satellite and the Lunar Reconnaissance Orbiter have observed a number of vertical holes on the terrestrial Moon [Haruyama et al., GRL, 2009; Robinson et al., PSS, 2012], which have spatial scales of tens of meters and are possible lava tube skylights. The hole structure has recently received particular attention, because the structure gives an important clue to the complex volcanic history of the Moon. The holes also have high potential as locations for constructing future lunar bases, because of fewer extra-lunar rays/particles and micrometeorites reaching the hole bottoms. In this sense, these holes are not only interesting in selenology, but are also significant from the viewpoint of electrostatic environments. The subject can also be an interesting resource of research in comparative planetary science, because hole structures have been found in other solar system bodies such as the Mars. The lunar dayside electrostatic environment is governed by electrodynamic interactions among the solar wind plasma, photoelectrons, and the charged lunar surface, providing topologically complex boundaries to the plasma. We use the three-dimensional, massively-parallelized, particle-in-cell simulation code EMSES [Miyake and Usui, POP, 2009] to simulate the near-hole plasma environment on the Moon [Miyake and Nishino, Icarus, 2015]. We took into account the solar wind plasma downflow, photoelectron emission from the sunlit part of the lunar surface, and plasma charge deposition on the surface. The simulation domain consists of 400×400×2000 grid points and contains about 25 billion plasma macro-particles. Thus, we need to use supercomputers for the simulations. The vertical wall of the hole introduces a new boundary for both photo and solar wind electrons. The current balance condition established at a hole bottom is altered by the limited solar wind electron penetration into the hole and complex photoelectron current paths inside the hole. The self-consistent modeling not only reproduces intense differential charging between sunlit and shadowed surfaces, but also reveals the potential difference between sunlit surfaces inside and outside the hole. The results demonstrate the uniqueness of the near-hole plasma environment as well as provide useful knowledge for future landing missions.

Image charge models for accurate construction of the electrostatic self-energy of 3D layered nanostructure devices.

PubMed

Barker, John R; Martinez, Antonio

2018-04-04

Efficient analytical image charge models are derived for the full spatial variation of the electrostatic self-energy of electrons in semiconductor nanostructures that arises from dielectric mismatch using semi-classical analysis. The methodology provides a fast, compact and physically transparent computation for advanced device modeling. The underlying semi-classical model for the self-energy has been established and validated during recent years and depends on a slight modification of the macroscopic static dielectric constants for individual homogeneous dielectric regions. The model has been validated for point charges as close as one interatomic spacing to a sharp interface. A brief introduction to image charge methodology is followed by a discussion and demonstration of the traditional failure of the methodology to derive the electrostatic potential at arbitrary distances from a source charge. However, the self-energy involves the local limit of the difference between the electrostatic Green functions for the full dielectric heterostructure and the homogeneous equivalent. It is shown that high convergence may be achieved for the image charge method for this local limit. A simple re-normalisation technique is introduced to reduce the number of image terms to a minimum. A number of progressively complex 3D models are evaluated analytically and compared with high precision numerical computations. Accuracies of 1% are demonstrated. Introducing a simple technique for modeling the transition of the self-energy between disparate dielectric structures we generate an analytical model that describes the self-energy as a function of position within the source, drain and gated channel of a silicon wrap round gate field effect transistor on a scale of a few nanometers cross-section. At such scales the self-energies become large (typically up to ~100 meV) close to the interfaces as well as along the channel. The screening of a gated structure is shown to reduce the self-energy relative to un-gated nanowires.

Image charge models for accurate construction of the electrostatic self-energy of 3D layered nanostructure devices

NASA Astrophysics Data System (ADS)

Barker, John R.; Martinez, Antonio

2018-04-01

Efficient analytical image charge models are derived for the full spatial variation of the electrostatic self-energy of electrons in semiconductor nanostructures that arises from dielectric mismatch using semi-classical analysis. The methodology provides a fast, compact and physically transparent computation for advanced device modeling. The underlying semi-classical model for the self-energy has been established and validated during recent years and depends on a slight modification of the macroscopic static dielectric constants for individual homogeneous dielectric regions. The model has been validated for point charges as close as one interatomic spacing to a sharp interface. A brief introduction to image charge methodology is followed by a discussion and demonstration of the traditional failure of the methodology to derive the electrostatic potential at arbitrary distances from a source charge. However, the self-energy involves the local limit of the difference between the electrostatic Green functions for the full dielectric heterostructure and the homogeneous equivalent. It is shown that high convergence may be achieved for the image charge method for this local limit. A simple re-normalisation technique is introduced to reduce the number of image terms to a minimum. A number of progressively complex 3D models are evaluated analytically and compared with high precision numerical computations. Accuracies of 1% are demonstrated. Introducing a simple technique for modeling the transition of the self-energy between disparate dielectric structures we generate an analytical model that describes the self-energy as a function of position within the source, drain and gated channel of a silicon wrap round gate field effect transistor on a scale of a few nanometers cross-section. At such scales the self-energies become large (typically up to ~100 meV) close to the interfaces as well as along the channel. The screening of a gated structure is shown to reduce the self-energy relative to un-gated nanowires.

Landing in the future: Biological experiments on Earth and in space orbit

NASA Astrophysics Data System (ADS)

Pokrovskiy, A.

1980-09-01

The development of an Earth biosatellite to duplicate the parameters of pressure, temperature, humidity and others in a space environment onboard Cosmos-1129 is discussed. Effects of a space environment on fruit flies, dogs, laboratory rats in procreation, behavior, stress, biorhythm, body composition, gravitation preference, and cell cultures are examined. The space environment for agricultural products is also studied. The effects of heavy nuclei of galactic space radiation on biological objects inside and outside the satellite is studied, and methods of electrostatic protection are developed.

Common approach to solving SGEMP, DEMP, and ESD survivability

NASA Technical Reports Server (NTRS)

Ling, D.

1977-01-01

System Generated Electromagnetic Pulse (SGEMP) and Dispersed Electromagnetic Pulse DEMP) are nuclear generated spacecraft environments. Electrostatic discharge (ESD) is a natural spacecraft environment resulting from differential charging in magnetic substorms. All three phenomena, though differing in origin, result in the same problem to the spacecraft and that is Electromagnetic Interference (EMI). A common design approach utilizing a spacecraft structural Faraday Cage is presented which helps solve the EMI problem. Also, other system design techniques are discussed which minimize the magnitude of these environments through control of materials and electrical grounding configuration.

MEMS micromirror characterization in space environments.

PubMed

Yoo, Byung-Wook; Park, Jae-Hyoung; Park, I H; Lee, Jik; Kim, Minsoo; Jin, Joo-Young; Jeon, Jin-A; Kim, Sug-Whan; Kim, Yong-Kweon

2009-03-02

This paper describes MEMS micromirror characterization in space environments associated with our space applications in earth observation from the International Space Station and earth's orbit satellite. The performance of the micromirror was tested for shock and vibration, stiction, outgassing from depressurization and heating, and electrostatic charging effects. We demonstrated that there is no degradation of the micromirror performance after the space environment tests. A test bed instrument equipped with the micromirrors was delivered and tested in the ISS. The results demonstrate that the proposed micromirrors are suitable for optical space systems.

Landing in the future: Biological experiments on Earth and in space orbit

NASA Technical Reports Server (NTRS)

Pokrovskiy, A.

1980-01-01

The development of an Earth biosatellite to duplicate the parameters of pressure, temperature, humidity and others in a space environment onboard Cosmos-1129 is discussed. Effects of a space environment on fruit flies, dogs, laboratory rats in procreation, behavior, stress, biorhythm, body composition, gravitation preference, and cell cultures are examined. The space environment for agricultural products is also studied. The effects of heavy nuclei of galactic space radiation on biological objects inside and outside the satellite is studied, and methods of electrostatic protection are developed.

Measurements of the Temperature-Dependent Total Hemispherical Emissivity Using an Electrostatic Levitation Facility

NASA Astrophysics Data System (ADS)

Gangopadhyay, A. K.; Kelton, K. F.

2017-01-01

Among the three fundamental processes of heat transfer (conduction, convection, and radiation), radiation is the most dominant at high temperatures. The total hemispherical emissivity is an important property that determines the amount of heat loss by radiation. Unfortunately, the emissivity, especially its temperature dependence (ɛ (T)), is unknown for most materials. Here, we demonstrate the feasibility of measuring ɛ (T) using an electrostatic levitation (ESL) technique that allows such measurements to be made on levitated solid and liquid samples in a contamination-free, high-vacuum environment. The ɛ (T) for solid Ni and liquid Zr_{60}Al_{10}Cu_{18}Ni9Co3 from these measurements is consistent with the existing literature data.

On the origin of enhanced sensitivity in nanoscale FET-based biosensors

PubMed Central

Shoorideh, Kaveh; Chui, Chi On

2014-01-01

Electrostatic counter ion screening is a phenomenon that is detrimental to the sensitivity of charge detection in electrolytic environments, such as in field-effect transistor-based biosensors. Using simple analytical arguments, we show that electrostatic screening is weaker in the vicinity of concave curved surfaces, and stronger in the vicinity of convex surfaces. We use this insight to show, using numerical simulations, that the enhanced sensitivity observed in nanoscale biosensors is due to binding of biomolecules in concave corners where screening is reduced. We show that the traditional argument, that increased surface area-to-volume ratio for nanoscale sensors is responsible for their increased sensitivity, is incorrect. PMID:24706861

Electrostatic energy of transfer and macrobond analyses of intermolecular interactions and hydration effects in protein crystals in a low ionic environment

NASA Astrophysics Data System (ADS)

Sugawara, Yoko; Hirano, Yuji; Yamamura, Shigefumi; Endo, Shigeru; Ootaki, Masanori; Matsumoto, Naoki; Takahashi, Takuya

2017-06-01

We developed an electrostatic energy of transfer (EET) analysis applicable to periodic boundary condition, including a nonrectangular unit cell. It was applied to monoclinic ribonuclease A crystallized with ethanol as a precipitant. Macrobond analysis was also carried out. Owing to the low ionic strength of the solvent region, atomic EET values were non-negligible even at long-distance points. Most of the molecular EET values-defined as the individual contribution of each surrounding molecule-were positive. The inclusion of the molecular EET values of hydration water molecules reduced the repulsive force, and the evaluation of hydration effects in protein crystals was found to be imperative.

Nonlinear electrostatic solitary waves in electron-positron plasmas

NASA Astrophysics Data System (ADS)

Lazarus, I. J.; Bharuthram, R.; Moolla, S.; Singh, S. V.; Lakhina, G. S.

2016-02-01

The generation of nonlinear electrostatic solitary waves (ESWs) is explored in a magnetized four component two-temperature electron-positron plasma. Fluid theory is used to derive a set of nonlinear equations for the ESWs, which propagate obliquely to an external magnetic field. The electric field structures are examined for various plasma parameters and are shown to yield sinusoidal, sawtooth and bipolar waveforms. It is found that an increase in the densities of the electrons and positrons strengthen the nonlinearity while the periodicity and nonlinearity of the wave increases as the cool-to-hot temperature ratio increases. Our results could be useful in understanding nonlinear propagation of waves in astrophysical environments and related laboratory experiments.

Harvesting electrostatic energy using super-hydrophobic surfaces

NASA Astrophysics Data System (ADS)

Pociecha, Dominik; Zylka, Pawel

2016-11-01

Almost all environments are now being extensively populated by miniaturized, nano-powered electronic sensor devices communicated together through wireless sensor networks building Internet of Things (IoT). Various energy harvesting techniques are being more and more frequently proposed for battery-less powering of such remote, unattended, implantable or wearable sensors or other low-power electronic gadgets. Energy harvesting relays on extracting energy from the ambient sources readily accessible at the sensor location and converting it into electrical power. The paper exploits possibility of generating electric energy safely accessible for nano-power electronics using tribo-electric and electrostatic induction phenomena displayed at super-hydrophobic surfaces impinged by water droplets. Mechanism of such interaction is discussed and illustrated by experimental results.

Single-Molecule Studies of Hyaluronic Acid Conformation

NASA Astrophysics Data System (ADS)

Innes-Gold, Sarah; Berezney, John; Saleh, Omar

Hyaluronic acid (HA) is a charged linear polysaccharide abundant in extracellular spaces. Its solution conformation and mechanical properties help define the environment outside of cells, play key roles in cell motility and adhesion processes, and are of interest for the development of HA biomaterials. Intra-chain hydrogen bonds and electrostatic repulsion contribute to HAs physical structure, but the nature of this structure, as well as its dependence on solution electrostatics, are not well-understood. To address this problem, we have investigated HA conformation and mechanical properties under a range of solution conditions systematically designed to affect charge screening or hydrogen bonding. We used magnetic tweezers to apply biological-scale stretching forces to individual HA chains under varying solution conditions.

Molecular mechanism of tau aggregation induced by anionic and cationic dyes.

PubMed

Lira-De León, Karla I; García-Gutiérrez, Ponciano; Serratos, Iris N; Palomera-Cárdenas, Marianela; Figueroa-Corona, María Del P; Campos-Peña, Victoria; Meraz-Ríos, Marco A

2013-01-01

Abnormal tau filaments are a hallmark of Alzheimer's disease. Anionic dyes such as Congo Red, Thiazine Red, and Thioflavin S are able to induce tau fibrillization in vitro. SH-SY5Y cells were incubated with each dye for seven days leading to intracellular aggregates of tau protein, with different morphological characteristics. Interestingly, these tau aggregates were not observed when the Methylene Blue dye was added to the cell culture. In order to investigate the molecular mechanisms underlying this phenomenon, we developed a computational model for the interaction of the tau paired helical filament (PHF) core with every dye by docking analysis. The polar/electrostatic and nonpolar contribution to the free binding energy in the tau PHF core-anionic dye interaction was determined. We found that the tau PHF core can generate a positive net charge within the binding site localized at residuesLys311 and Lys340 (numbering according to the longest isoform hTau40). These residues are important for the binding affinity of the negative charges present in the anionic dyes causing an electrostatic environment that stabilizes the complex. Tau PHF core protofibril-Congo Red interaction has a stronger binding affinity compared to Thiazine Red or Thioflavin S. By contrast, the cationic dye Methylene Blue does not bind to nor stabilize the tau PHF core protofibrils. These results characterize the driving forces responsible for the binding of tau to anionic dyes leading to their self-aggregation and suggest that Methylene Blue may act as a destabilizing agent of tau aggregates.

Quantitative tests of a reconstitution model for RNA folding thermodynamics and kinetics.

PubMed

Bisaria, Namita; Greenfeld, Max; Limouse, Charles; Mabuchi, Hideo; Herschlag, Daniel

2017-09-12

Decades of study of the architecture and function of structured RNAs have led to the perspective that RNA tertiary structure is modular, made of locally stable domains that retain their structure across RNAs. We formalize a hypothesis inspired by this modularity-that RNA folding thermodynamics and kinetics can be quantitatively predicted from separable energetic contributions of the individual components of a complex RNA. This reconstitution hypothesis considers RNA tertiary folding in terms of ΔG align , the probability of aligning tertiary contact partners, and ΔG tert , the favorable energetic contribution from the formation of tertiary contacts in an aligned state. This hypothesis predicts that changes in the alignment of tertiary contacts from different connecting helices and junctions (ΔG HJH ) or from changes in the electrostatic environment (ΔG +/- ) will not affect the energetic perturbation from a mutation in a tertiary contact (ΔΔG tert ). Consistent with these predictions, single-molecule FRET measurements of folding of model RNAs revealed constant ΔΔG tert values for mutations in a tertiary contact embedded in different structural contexts and under different electrostatic conditions. The kinetic effects of these mutations provide further support for modular behavior of RNA elements and suggest that tertiary mutations may be used to identify rate-limiting steps and dissect folding and assembly pathways for complex RNAs. Overall, our model and results are foundational for a predictive understanding of RNA folding that will allow manipulation of RNA folding thermodynamics and kinetics. Conversely, the approaches herein can identify cases where an independent, additive model cannot be applied and so require additional investigation.

A versatile LabVIEW and field-programmable gate array-based scanning probe microscope for in operando electronic device characterization.

PubMed

Berger, Andrew J; Page, Michael R; Jacob, Jan; Young, Justin R; Lewis, Jim; Wenzel, Lothar; Bhallamudi, Vidya P; Johnston-Halperin, Ezekiel; Pelekhov, Denis V; Hammel, P Chris

2014-12-01

Understanding the complex properties of electronic and spintronic devices at the micro- and nano-scale is a topic of intense current interest as it becomes increasingly important for scientific progress and technological applications. In operando characterization of such devices by scanning probe techniques is particularly well-suited for the microscopic study of these properties. We have developed a scanning probe microscope (SPM) which is capable of both standard force imaging (atomic, magnetic, electrostatic) and simultaneous electrical transport measurements. We utilize flexible and inexpensive FPGA (field-programmable gate array) hardware and a custom software framework developed in National Instrument's LabVIEW environment to perform the various aspects of microscope operation and device measurement. The FPGA-based approach enables sensitive, real-time cantilever frequency-shift detection. Using this system, we demonstrate electrostatic force microscopy of an electrically biased graphene field-effect transistor device. The combination of SPM and electrical transport also enables imaging of the transport response to a localized perturbation provided by the scanned cantilever tip. Facilitated by the broad presence of LabVIEW in the experimental sciences and the openness of our software solution, our system permits a wide variety of combined scanning and transport measurements by providing standardized interfaces and flexible access to all aspects of a measurement (input and output signals, and processed data). Our system also enables precise control of timing (synchronization of scanning and transport operations) and implementation of sophisticated feedback protocols, and thus should be broadly interesting and useful to practitioners in the field.

A versatile LabVIEW and field-programmable gate array-based scanning probe microscope for in operando electronic device characterization

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

Berger, Andrew J., E-mail: berger.156@osu.edu; Page, Michael R.; Young, Justin R.

Understanding the complex properties of electronic and spintronic devices at the micro- and nano-scale is a topic of intense current interest as it becomes increasingly important for scientific progress and technological applications. In operando characterization of such devices by scanning probe techniques is particularly well-suited for the microscopic study of these properties. We have developed a scanning probe microscope (SPM) which is capable of both standard force imaging (atomic, magnetic, electrostatic) and simultaneous electrical transport measurements. We utilize flexible and inexpensive FPGA (field-programmable gate array) hardware and a custom software framework developed in National Instrument's LabVIEW environment to perform themore » various aspects of microscope operation and device measurement. The FPGA-based approach enables sensitive, real-time cantilever frequency-shift detection. Using this system, we demonstrate electrostatic force microscopy of an electrically biased graphene field-effect transistor device. The combination of SPM and electrical transport also enables imaging of the transport response to a localized perturbation provided by the scanned cantilever tip. Facilitated by the broad presence of LabVIEW in the experimental sciences and the openness of our software solution, our system permits a wide variety of combined scanning and transport measurements by providing standardized interfaces and flexible access to all aspects of a measurement (input and output signals, and processed data). Our system also enables precise control of timing (synchronization of scanning and transport operations) and implementation of sophisticated feedback protocols, and thus should be broadly interesting and useful to practitioners in the field.« less

Field-Aligned Electrostatic Potentials Above the Martian Exobase From MGS Electron Reflectometry: Structure and Variability

NASA Astrophysics Data System (ADS)

Lillis, Robert J.; Halekas, J. S.; Fillingim, M. O.; Poppe, A. R.; Collinson, G.; Brain, David A.; Mitchell, D. L.

2018-01-01

Field-aligned electrostatic potentials in the Martian ionosphere play potentially important roles in maintaining current systems, driving atmospheric escape and producing aurora. The strength and polarity of the potential difference between the observation altitude and the exobase ( 180 km) determine the energy dependence of electron pitch angle distributions (PADs) measured on open magnetic field lines (i.e. those connected both to the collisional atmosphere and to the interplanetary magnetic field). Here we derive and examine a data set of 3.6 million measurements of the potential between 185 km and 400 km altitude from PADs measured by the Mars Global Surveyor Magnetometer/Electron Reflectometer experiment at 2 A.M./2 P.M. local time from May 1999 to November 2006. Potentials display significant variability, consistent with expected variable positive and negative divergences of the convection electric field in the highly variable and dynamic Martian plasma environment. However, superimposed on this variability are persistent patterns whereby potential magnitudes depend positively on crustal magnetic field strength, being close to zero where crustal fields are weak or nonexistent. Average potentials are typically positive near the center of topologically open crustal field regions where field lines are steeper, and negative near the edges of such regions where fields are shallower, near the boundaries with closed fields. This structure is less pronounced for higher solar wind pressures and (on the dayside) higher solar EUV irradiance. Its causes are uncertain at present but may be due to differential motion of electrons and ions in Mars's substantial but (compared to Earth) weak magnetic fields.

Uniqueness for the electrostatic inverse boundary value problem with piecewise constant anisotropic conductivities

NASA Astrophysics Data System (ADS)

Alessandrini, Giovanni; de Hoop, Maarten V.; Gaburro, Romina

2017-12-01

We discuss the inverse problem of determining the, possibly anisotropic, conductivity of a body Ω\\subset{R}n when the so-called Neumann-to-Dirichlet map is locally given on a non-empty curved portion Σ of the boundary \\partialΩ . We prove that anisotropic conductivities that are a priori known to be piecewise constant matrices on a given partition of Ω with curved interfaces can be uniquely determined in the interior from the knowledge of the local Neumann-to-Dirichlet map.

Point charge representation of multicenter multipole moments in calculation of electrostatic properties

NASA Technical Reports Server (NTRS)

Sokalski, W. A.; Shibata, M.; Ornstein, R. L.; Rein, R.

1993-01-01

Distributed Point Charge Models (PCM) for CO, (H2O)2, and HS-SH molecules have been computed from analytical expressions using multi-center multipole moments. The point charges (set of charges including both atomic and non-atomic positions) exactly reproduce both molecular and segmental multipole moments, thus constituting an accurate representation of the local anisotropy of electrostatic properties. In contrast to other known point charge models, PCM can be used to calculate not only intermolecular, but also intramolecular interactions. Comparison of these results with more accurate calculations demonstrated that PCM can correctly represent both weak and strong (intramolecular) interactions, thus indicating the merit of extending PCM to obtain improved potentials for molecular mechanics and molecular dynamics computational methods.

Electrostatic ion cyclotron velocity shear instability

NASA Technical Reports Server (NTRS)

Lemons, D. S.; Winske, D.; Gary, S. P.

1992-01-01

A local electrostatic dispersion equation is derived for a shear flow perpendicular to an ambient magnetic field, which includes all kinetic effects and involves only one important parameter. The dispersion equation is cast in the form of Gordeyev integrals and is solved numerically. Numerical solutions indicate that an ion cyclotron instability is excited. The instability occurs roughly at multiples of the ion cyclotron frequency (modified by the shear), with the growth rate or the individual harmonics overlapping in the wavenumber. At large values of the shear parameter, the instability is confined to long wavelengths, but at smaller shear, a second distinct branch at shorter wavelengths also appears. The properties of the instability obtained are compared with those obtained in the nonlocal limit by Ganguli et al. (1985, 1988).

Gate-defined Quantum Confinement in Suspended Bilayer Graphene

NASA Astrophysics Data System (ADS)

Allen, Monica

2013-03-01

Quantum confined devices in carbon-based materials offer unique possibilities for applications ranging from quantum computation to sensing. In particular, nanostructured carbon is a promising candidate for spin-based quantum computation due to the ability to suppress hyperfine coupling to nuclear spins, a dominant source of spin decoherence. Yet graphene lacks an intrinsic bandgap, which poses a serious challenge for the creation of such devices. We present a novel approach to quantum confinement utilizing tunnel barriers defined by local electric fields that break sublattice symmetry in suspended bilayer graphene. This technique electrostatically confines charges via band structure control, thereby eliminating the edge and substrate disorder that hinders on-chip etched nanostructures to date. We report clean single electron tunneling through gate-defined quantum dots in two regimes: at zero magnetic field using the energy gap induced by a perpendicular electric field and at finite magnetic fields using Landau level confinement. The observed Coulomb blockade periodicity agrees with electrostatic simulations based on local top-gate geometry, a direct demonstration of local control over the band structure of graphene. This technology integrates quantum confinement with pristine device quality and access to vibrational modes, enabling wide applications from electromechanical sensors to quantum bits. More broadly, the ability to externally tailor the graphene bandgap over nanometer scales opens a new unexplored avenue for creating quantum devices.

“Beating speckles” via electrically-induced vibrations of Au nanorods embedded in sol-gel

PubMed Central

Ritenberg, Margarita; Beilis, Edith; Ilovitsh, Asaf; Barkai, Zehava; Shahmoon, Asaf; Richter, Shachar; Zalevsky, Zeev; Jelinek, Raz

2014-01-01

Generation of macroscopic phenomena through manipulating nano-scale properties of materials is among the most fundamental goals of nanotechnology research. We demonstrate cooperative “speckle beats” induced through electric-field modulation of gold (Au) nanorods embedded in a transparent sol-gel host. Specifically, we show that placing the Au nanorod/sol-gel matrix in an alternating current (AC) field gives rise to dramatic modulation of incident light scattered from the material. The speckle light patterns take form of “beats”, for which the amplitude and frequency are directly correlated with the voltage and frequency, respectively, of the applied AC field. The data indicate that the speckle beats arise from localized vibrations of the gel-embedded Au nanorods, induced through the interactions between the AC field and the electrostatically-charged nanorods. This phenomenon opens the way for new means of investigating nanoparticles in constrained environments. Applications in electro-optical devices, such as optical modulators, movable lenses, and others are also envisaged. PMID:24413086

Investigation of the linear and second-order nonlinear optical properties of molecular crystals within the local field theory.

PubMed

Seidler, Tomasz; Stadnicka, Katarzyna; Champagne, Benoît

2013-09-21

In this paper it is shown that modest calculations combining first principles evaluations of the molecular properties with electrostatic interaction schemes to account for the crystal environment effects are reliable for predicting and interpreting the experimentally measured electric linear and second-order nonlinear optical susceptibilities of molecular crystals within the experimental error bars. This is illustrated by considering two molecular crystals, namely: 2-methyl-4-nitroaniline and 4-(N,N-dimethylamino)-3-acetamidonitrobenzene. Three types of surrounding effects should be accounted for (i) the polarization due to the surrounding molecules, described here by static electric fields originating from their electric dipoles or charge distributions, (ii) the intermolecular interactions, which affect the geometry and particularly the molecular conformation, and (iii) the screening of the external electric field by the constitutive molecules. This study further highlights the role of electron correlation on the linear and nonlinear responses of molecular crystals and the challenge of describing frequency dispersion.

Molecular origin of the vibrational structure of ice I h

DOE PAGES

Moberg, Daniel R.; Straight, Shelby C.; Knight, Christopher; ...

2017-05-25

Here, an unambiguous assignment of the vibrational spectra of ice I h remains a matter of debate. This study demonstrates that an accurate representation of many-body interactions between water molecules, combined with an explicit treatment of nuclear quantum effects through many-body molecular dynamics (MB-MD), leads to a unified interpretation of the vibrational spectra of ice I h in terms of the structure and dynamics of the underlying hydrogen-bond network. All features of the infrared and Raman spectra in the OH stretching region can be unambiguously assigned by taking into account both the symmetry and the delocalized nature of the latticemore » vibrations as well as the local electrostatic environment experienced by each water molecule within the crystal. The high level of agreement with experiment raises prospects for predictive MB-MD simulations that, complementing analogous measurements, will provide molecular-level insights into fundamental processes taking place in bulk ice and on ice surfaces under different thermodynamic conditions.« less

A method for fast energy estimation and visualization of protein-ligand interaction

NASA Astrophysics Data System (ADS)

Tomioka, Nobuo; Itai, Akiko; Iitaka, Yoichi

1987-10-01

A new computational and graphical method for facilitating ligand-protein docking studies is developed on a three-dimensional computer graphics display. Various physical and chemical properties inside the ligand binding pocket of a receptor protein, whose structure is elucidated by X-ray crystal analysis, are calculated on three-dimensional grid points and are stored in advance. By utilizing those tabulated data, it is possible to estimate the non-bonded and electrostatic interaction energy and the number of possible hydrogen bonds between protein and ligand molecules in real time during an interactive docking operation. The method also provides a comprehensive visualization of the local environment inside the binding pocket. With this method, it becomes easier to find a roughly stable geometry of ligand molecules, and one can therefore make a rapid survey of the binding capability of many drug candidates. The method will be useful for drug design as well as for the examination of protein-ligand interactions.

Surface charge accumulation of particles containing radionuclides in open air.

PubMed

Kim, Yong-Ha; Yiacoumi, Sotira; Tsouris, Costas

2015-05-01

Radioactivity can induce charge accumulation on radioactive particles. However, electrostatic interactions caused by radioactivity are typically neglected in transport modeling of radioactive plumes because it is assumed that ionizing radiation leads to charge neutralization. The assumption that electrostatic interactions caused by radioactivity are negligible is evaluated here by examining charge accumulation and neutralization on particles containing radionuclides in open air. A charge-balance model is employed to predict charge accumulation on radioactive particles. It is shown that particles containing short-lived radionuclides can be charged with multiple elementary charges through radioactive decay. The presence of radioactive particles can significantly modify the particle charge distribution in open air and yield an asymmetric bimodal charge distribution, suggesting that strong electrostatic particle interactions may occur during short- and long-range transport of radioactive particles. Possible effects of transported radioactive particles on electrical properties of the local atmosphere are reported. The study offers insight into transport characteristics of airborne radionuclides. Results are useful in atmospheric transport modeling of radioactive plumes. Copyright © 2015 Elsevier Ltd. All rights reserved.

Bond-valence methods for pKa prediction. II. Bond-valence, electrostatic, molecular geometry, and solvation effects

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

Bickmore, Barry R.; Rosso, Kevin M.; Tadanier, Christopher J.

2006-08-15

In a previous contribution, we outlined a method for predicting (hydr)oxy-acid and oxide surface acidity constants based on three main factors: bond valence, Me?O bond ionicity, and molecular shape. Here electrostatics calculations and ab initio molecular dynamics simulations are used to qualitatively show that Me?O bond ionicity controls the extent to which the electrostatic work of proton removal departs from ideality, bond valence controls the extent of solvation of individual functional groups, and bond valence and molecular shape controls local dielectric response. These results are consistent with our model of acidity, but completely at odds with other methods of predictingmore » acidity constants for use in multisite complexation models. In particular, our ab initio molecular dynamics simulations of solvated monomers clearly indicate that hydrogen bonding between (hydr)oxo-groups and water molecules adjusts to obey the valence sum rule, rather than maintaining a fixed valence based on the coordination of the oxygen atom as predicted by the standard MUSIC model.« less

Molecular Modeling of Nucleic Acid Structure: Electrostatics and Solvation

PubMed Central

Bergonzo, Christina; Galindo-Murillo, Rodrigo; Cheatham, Thomas E.

2014-01-01

This unit presents an overview of computer simulation techniques as applied to nucleic acid systems, ranging from simple in vacuo molecular modeling techniques to more complete all-atom molecular dynamics treatments that include an explicit representation of the environment. The third in a series of four units, this unit focuses on critical issues in solvation and the treatment of electrostatics. UNITS 7.5 & 7.8 introduced the modeling of nucleic acid structure at the molecular level. This included a discussion of how to generate an initial model, how to evaluate the utility or reliability of a given model, and ultimately how to manipulate this model to better understand the structure, dynamics, and interactions. Subject to an appropriate representation of the energy, such as a specifically parameterized empirical force field, the techniques of minimization and Monte Carlo simulation, as well as molecular dynamics (MD) methods, were introduced as means to sample conformational space for a better understanding of the relevance of a given model. From this discussion, the major limitations with modeling, in general, were highlighted. These are the difficult issues in sampling conformational space effectively—the multiple minima or conformational sampling problems—and accurately representing the underlying energy of interaction. In order to provide a realistic model of the underlying energetics for nucleic acids in their native environments, it is crucial to include some representation of solvation (by water) and also to properly treat the electrostatic interactions. These are discussed in detail in this unit. PMID:18428877

Molecular modeling of nucleic Acid structure: electrostatics and solvation.

PubMed

Bergonzo, Christina; Galindo-Murillo, Rodrigo; Cheatham, Thomas E

2014-12-19

This unit presents an overview of computer simulation techniques as applied to nucleic acid systems, ranging from simple in vacuo molecular modeling techniques to more complete all-atom molecular dynamics treatments that include an explicit representation of the environment. The third in a series of four units, this unit focuses on critical issues in solvation and the treatment of electrostatics. UNITS 7.5 & 7.8 introduced the modeling of nucleic acid structure at the molecular level. This included a discussion of how to generate an initial model, how to evaluate the utility or reliability of a given model, and ultimately how to manipulate this model to better understand its structure, dynamics, and interactions. Subject to an appropriate representation of the energy, such as a specifically parameterized empirical force field, the techniques of minimization and Monte Carlo simulation, as well as molecular dynamics (MD) methods, were introduced as a way of sampling conformational space for a better understanding of the relevance of a given model. This discussion highlighted the major limitations with modeling in general. When sampling conformational space effectively, difficult issues are encountered, such as multiple minima or conformational sampling problems, and accurately representing the underlying energy of interaction. In order to provide a realistic model of the underlying energetics for nucleic acids in their native environments, it is crucial to include some representation of solvation (by water) and also to properly treat the electrostatic interactions. These subjects are discussed in detail in this unit. Copyright © 2014 John Wiley & Sons, Inc.

[Bacteriophage λ: electrostatic properties of the genome and its elements].

PubMed

Krutinina, G G; Krutinin, E A; Kamzolova, S G; Osypov, A A

2015-01-01

Bacteriophage λ is a classical model object in molecular biology, but little is still known on the physical properties of its DNA and regulatory elements. A study was made of the electrostatic properties of phage λ DNA and regulatory elements. A global electrostatic potential distribution along the phage genome was found to be nonuniform with main regulatory elements being located in a limited region with a high potential. The RNA polymerase binding frequency on the linearized phage chromosome directly correlates with its local potential. Strong promoters of the phage and its host Escherichia coli have distinct electrostatic upstream elements, which differ in nucleotide sequence. Attachment and recombination sites of phage λ and its host have a higher potential, which possibly facilitates their recognition by integrase. Phage λ and host Rho-independent terminators have a symmetrical M-shaped potential profile, which only slightly depends on the annotated terminator palindrome length, and occur in a region with a substantially higher potential, which may cause polymerase retention, facilitating the formation of a terminator hairpin in RNA. It was concluded that virtually all elements of phage λ genome have potential distribution specifics, which are related to their structural properties and may play a role in their biological function. The global potential distribution along the phage genome reflects the architecture of the regulation of its transcription and integration in the host genome.

Sorption Mechanisms of Antibiotic Cephapirin onto Quartz and Feldspar by Raman Spectroscopy

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

Peterson, Jonathan; Wang, Wei; Gu, Baohua

2009-01-01

Raman spectroscopy was used to investigate the sorption mechanisms of cephapirin (CHP), a veterinary antibiotic, onto quartz (SiO2) and feldspar (KAlSi3O8) at different pH values. Depending on the charge and surface properties of the mineral, different reaction mechanisms including electrostatic attraction, monodentate and bidentate complexation were found to be responsible for CHP sorption. The zwitterion (CHPo) adsorbs to a quartz(+) surface by electrostatic attraction of the carboxylate anion group ( COO-) at a low pH, but adsorbs to a quartz(-) surface through electrostatic attraction of the pyridinium cation and possibly COO- bridge complexes at relatively higher pH conditions. CHP- bondsmore » to a quartz(-) surface by bidentate complexation between one oxygen of COO- and oxygen from the carbonyl (C=O) of the acetoxymethyl group. On a feldspar surface of mixed charge, CHPo forms monodentate complexes between C=O as well as COO- bridging complexes or electrostatically attached to localized edge (hydr)oxy-Al surfaces. CHP- adsorbs to feldspar(-) through monodentate C=O complexation, and similar mechanisms may operate for the sorption of other cephalosporins. This research demonstrates, for the first time, that Raman spectroscopic techniques can be effective for evaluating the sorption processes and mechanisms of cephalosporin antibiotics even at relatively low sorbed concentrations (97-120 μmol/kg).« less

Charged patchy particle models in explicit salt: Ion distributions, electrostatic potentials, and effective interactions.

PubMed

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.

Quantification of in-contact probe-sample electrostatic forces with dynamic atomic force microscopy.

PubMed

Balke, Nina; Jesse, Stephen; Carmichael, Ben; Okatan, M Baris; Kravchenko, Ivan I; Kalinin, Sergei V; Tselev, Alexander

2017-01-04

Atomic force microscopy (AFM) methods utilizing resonant mechanical vibrations of cantilevers in contact with a sample surface have shown sensitivities as high as few picometers for detecting surface displacements. Such a high sensitivity is harnessed in several AFM imaging modes. Here, we demonstrate a cantilever-resonance-based method to quantify electrostatic forces on a probe in the probe-sample junction in the presence of a surface potential or when a bias voltage is applied to the AFM probe. We find that the electrostatic forces acting on the probe tip apex can produce signals equivalent to a few pm of surface displacement. In combination with modeling, the measurements of the force were used to access the strength of the electrical field at the probe tip apex in contact with a sample. We find an evidence that the electric field strength in the junction can reach ca. 1 V nm -1 at a bias voltage of a few volts and is limited by non-ideality of the tip-sample contact. This field is sufficiently strong to significantly influence material states and kinetic processes through charge injection, Maxwell stress, shifts of phase equilibria, and reduction of energy barriers for activated processes. Besides, the results provide a baseline for accounting for the effects of local electrostatic forces in electromechanical AFM measurements as well as offer additional means to probe ionic mobility and field-induced phenomena in solids.

Free energy landscapes of encounter complexes in protein-protein association.

PubMed

Camacho, C J; Weng, Z; Vajda, S; DeLisi, C

1999-03-01

We report the computer generation of a high-density map of the thermodynamic properties of the diffusion-accessible encounter conformations of four receptor-ligand protein pairs, and use it to study the electrostatic and desolvation components of the free energy of association. Encounter complex conformations are generated by sampling the translational/rotational space of the ligand around the receptor, both at 5-A and zero surface-to-surface separations. We find that partial desolvation is always an important effect, and it becomes dominant for complexes in which one of the reactants is neutral or weakly charged. The interaction provides a slowly varying attractive force over a small but significant region of the molecular surface. In complexes with no strong charge complementarity this region surrounds the binding site, and the orientation of the ligand in the encounter conformation with the lowest desolvation free energy is similar to the one observed in the fully formed complex. Complexes with strong opposite charges exhibit two types of behavior. In the first group, represented by barnase/barstar, electrostatics exerts strong orientational steering toward the binding site, and desolvation provides some added adhesion within the local region of low electrostatic energy. In the second group, represented by the complex of kallikrein and pancreatic trypsin inhibitor, the overall stability results from the rather nonspecific electrostatic attraction, whereas the affinity toward the binding region is determined by desolvation interactions.

The effect of macromolecular crowding on the electrostatic component of barnase-barstar binding: a computational, implicit solvent-based study.

PubMed

Qi, Helena W; Nakka, Priyanka; Chen, Connie; Radhakrishnan, Mala L

2014-01-01

Macromolecular crowding within the cell can impact both protein folding and binding. Earlier models of cellular crowding focused on the excluded volume, entropic effect of crowding agents, which generally favors compact protein states. Recently, other effects of crowding have been explored, including enthalpically-related crowder-protein interactions and changes in solvation properties. In this work, we explore the effects of macromolecular crowding on the electrostatic desolvation and solvent-screened interaction components of protein-protein binding. Our simple model enables us to focus exclusively on the electrostatic effects of water depletion on protein binding due to crowding, providing us with the ability to systematically analyze and quantify these potentially intuitive effects. We use the barnase-barstar complex as a model system and randomly placed, uncharged spheres within implicit solvent to model crowding in an aqueous environment. On average, we find that the desolvation free energy penalties incurred by partners upon binding are lowered in a crowded environment and solvent-screened interactions are amplified. At a constant crowder density (fraction of total available volume occupied by crowders), this effect generally increases as the radius of model crowders decreases, but the strength and nature of this trend can depend on the water probe radius used to generate the molecular surface in the continuum model. In general, there is huge variation in desolvation penalties as a function of the random crowder positions. Results with explicit model crowders can be qualitatively similar to those using a lowered "effective" solvent dielectric to account for crowding, although the "best" effective dielectric constant will likely depend on multiple system properties. Taken together, this work systematically demonstrates, quantifies, and analyzes qualitative intuition-based insights into the effects of water depletion due to crowding on the electrostatic component of protein binding, and it provides an initial framework for future analyses.

The Effect of Macromolecular Crowding on the Electrostatic Component of Barnase–Barstar Binding: A Computational, Implicit Solvent-Based Study

PubMed Central

Qi, Helena W.; Nakka, Priyanka; Chen, Connie; Radhakrishnan, Mala L.

2014-01-01

Macromolecular crowding within the cell can impact both protein folding and binding. Earlier models of cellular crowding focused on the excluded volume, entropic effect of crowding agents, which generally favors compact protein states. Recently, other effects of crowding have been explored, including enthalpically-related crowder–protein interactions and changes in solvation properties. In this work, we explore the effects of macromolecular crowding on the electrostatic desolvation and solvent-screened interaction components of protein–protein binding. Our simple model enables us to focus exclusively on the electrostatic effects of water depletion on protein binding due to crowding, providing us with the ability to systematically analyze and quantify these potentially intuitive effects. We use the barnase–barstar complex as a model system and randomly placed, uncharged spheres within implicit solvent to model crowding in an aqueous environment. On average, we find that the desolvation free energy penalties incurred by partners upon binding are lowered in a crowded environment and solvent-screened interactions are amplified. At a constant crowder density (fraction of total available volume occupied by crowders), this effect generally increases as the radius of model crowders decreases, but the strength and nature of this trend can depend on the water probe radius used to generate the molecular surface in the continuum model. In general, there is huge variation in desolvation penalties as a function of the random crowder positions. Results with explicit model crowders can be qualitatively similar to those using a lowered “effective” solvent dielectric to account for crowding, although the “best” effective dielectric constant will likely depend on multiple system properties. Taken together, this work systematically demonstrates, quantifies, and analyzes qualitative intuition-based insights into the effects of water depletion due to crowding on the electrostatic component of protein binding, and it provides an initial framework for future analyses. PMID:24915485

Measurements of Lunar Dust Charging Properties by Electron Impact

NASA Technical Reports Server (NTRS)

Abbas, Mian M.; Tankosic, Dragana; Craven, Paul D.; Schneider, Todd A.; Vaughn, Jason A.; LeClair, Andre; Spann, James F.; Norwood, Joseph K.

2009-01-01

Dust grains in the lunar environment are believed to be electrostatically charged predominantly by photoelectric emissions resulting from solar UV radiation on the dayside, and on the nightside by interaction with electrons in the solar wind plasma. In the high vacuum environment on the lunar surface with virtually no atmosphere, the positive and negative charge states of micron/submicron dust grains lead to some unusual physical and dynamical dust phenomena. Knowledge of the electrostatic charging properties of dust grains in the lunar environment is required for addressing their hazardous effect on the humans and mechanical systems. It is well recognized that the charging properties of individual small micron size dust grains are substantially different from the measurements on bulk materials. In this paper we present the results of measurements on charging of individual Apollo 11 and Apollo 17 dust grains by exposing them to mono-energetic electron beams in the 10-100 eV energy range. The charging/discharging rates of positively and negatively charged particles of approx. 0.1 to 5 micron radii are discussed in terms of the sticking efficiencies and secondary electron yields. The secondary electron emission process is found to be a complex and effective charging/discharging mechanism for incident electron energies as low as 10-25 eV, with a strong dependence on particle size. Implications of the laboratory measurements on the nature of dust grain charging in the lunar environment are discussed.

Fast time-resolved electrostatic force microscopy: Achieving sub-cycle time resolution

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

Karatay, Durmus U.; Harrison, Jeffrey S.; Glaz, Micah S.

The ability to measure microsecond- and nanosecond-scale local dynamics below the diffraction limit with widely available atomic force microscopy hardware would enable new scientific studies in fields ranging from biology to semiconductor physics. However, commercially available scanning-probe instruments typically offer the ability to measure dynamics only on time scales of milliseconds to seconds. Here, we describe in detail the implementation of fast time-resolved electrostatic force microscopy using an oscillating cantilever as a means to measure fast local dynamics following a perturbation to a sample. We show how the phase of the oscillating cantilever relative to the perturbation event is criticalmore » to achieving reliable sub-cycle time resolution. We explore how noise affects the achievable time resolution and present empirical guidelines for reducing noise and optimizing experimental parameters. Specifically, we show that reducing the noise on the cantilever by using photothermal excitation instead of piezoacoustic excitation further improves time resolution. We demonstrate the discrimination of signal rise times with time constants as fast as 10 ns, and simultaneous data acquisition and analysis for dramatically improved image acquisition times.« less

Multiple internalization pathways of polyelectrolyte multilayer capsules into mammalian cells.

PubMed

Kastl, Lena; Sasse, Daniel; Wulf, Verena; Hartmann, Raimo; Mircheski, Josif; Ranke, Christiane; Carregal-Romero, Susana; Martínez-López, José Antonio; Fernández-Chacón, Rafael; Parak, Wolfgang J; Elsasser, Hans-Peter; Rivera Gil, Pilar

2013-08-27

Polyelectrolyte multilayer (PEM) capsules are carrier vehicles with great potential for biomedical applications. With the future aim of designing biocompatible, effective therapeutic delivery systems (e.g., for cancer), the pathway of internalization (uptake and fate) of PEM capsules was investigated. In particular the following experiments were performed: (i) the study of capsule co-localization with established endocytic markers, (ii) switching-off endocytotic pathways with pharmaceutical/chemical inhibitors, and (iii) characterization and quantification of capsule uptake with confocal and electron microscopy. As result, capsules co-localized with lipid rafts and with phagolysosomes, but not with other endocytic vesicles. Chemical interference of endocytosis with chemical blockers indicated that PEM capsules enter the investigated cell lines through a mechanism slightly sensitive to electrostatic interactions, independent of clathrin and caveolae, and strongly dependent on cholesterol-rich domains and organelle acidification. Microscopic characterization of cells during capsule uptake showed the formation of phagocytic cups (vesicles) to engulf the capsules, an increased number of mitochondria, and a final localization in the perinuclear cytoplasma. Combining all these indicators we conclude that PEM capsule internalization in general occurs as a combination of different sequential mechanisms. Initially, an adsorptive mechanism due to strong electrostatic interactions governs the stabilization of the capsules at the cell surface. Membrane ruffling and filopodia extensions are responsible for capsule engulfing through the formation of a phagocytic cup. Co-localization with lipid raft domains activates the cell to initiate a lipid-raft-mediated macropinocytosis. Internalization vesicles are very acidic and co-localize only with phagolysosome markers, excluding caveolin-mediated pathways and indicating that upon phagocytosis the capsules are sorted to heterophagolysosomes.

Effects of Electrostatic Environment on Charged Particle Transport near Lunar Holes

NASA Astrophysics Data System (ADS)

Miyake, Y.; Nishino, M. N.

2017-12-01

The Moon has neither dense atmosphere nor intrinsic magnetic field, and solar wind interactions with lunar surfaces are one of major plasma processes. The near-surface, dayside electrostatic environment is governed mainly by volume charges of solar wind plasma and photoelectrons as well as charged lunar surfaces. In fact, the electric environment strongly depends on surface topologies, as it will produce a shaded region, the electric environment of which can be very different from that in a sunlit condition. As one of high-profile terrains on the Moon, we have been focusing on the lunar vertical holes (or lunar pits), identified by the KAGUYA satellite and the Lunar Reconnaissance Orbiter. In order to model the distinctive electric and dust environments near the holes, we have started three-dimensional particle simulation analysis. The present study addresses the plasma environment of a lunar hole that is accompanied with a subsurface cavern. Besides the topographical effect of having a cavern, an investigation is focused on the following points. The first point is how deeply the solar wind protons are accessible into the hole and cavern. This point is relevant not only to an electric environment but also to possible existence of volatiles at permanently shaded regions of the hole. In order to examine the possibility, we implemented a proton scattering process at lunar surfaces into the simulation model. The other is the role of some minor current components such as secondary electrons, scattered protons, and charged dust grains at the lunar surface. Such minor currents become important for the charging of shaded surfaces, as major current components (solar wind plasma and photoelectrons) are not accessible there. We address these points based on kinetic model descriptions.

Intermolecular Interactions and Electrostatic Properties of the [beta]-Hydroquinone Apohost: Implications for Supramolecular Chemistry

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

Clausen, Henrik F.; Chen, Yu-Sheng; Jayatilaka, Dylan

2012-02-07

The crystal structure of the {beta}-polymorph of hydroquinone ({beta}-HQ), the apohost of a large family of clathrates, is reported with a specific focus on intermolecular interactions and the electrostatic nature of its cavity. Hirshfeld surface analysis reveals subtle close contacts between two interconnecting HQ networks, and the local packing and related close contacts were examined by breakdown of the fingerprint plot. An experimental multipole model containing anisotropic thermal parameters for hydrogen atoms has been successfully refined against 15(2) K single microcrystal synchrotron X-ray diffraction data. The experimental electron density model has been compared with a theoretical electron density calculated withmore » the molecule embedded in its own crystal field. Hirshfeld charges, interaction energies and the electrostatic potential calculated for both models are qualitatively in good agreement, but small differences in the electrostatic potential persist due to charge transfer from all hydrogen atoms to the oxygen atoms in the theoretical model. The electrostatic potential in the center of the cavity is positive, very shallow and highly symmetric, suggesting that the inclusion of polar molecules in the void will involve a balance between opposing effects. The electric field is by symmetry zero in the center of the cavity, increasing to a value of 0.0185 e/{angstrom}{sup 2} (0.27 V/{angstrom}) 1 {angstrom} along the 3-fold axis and 0.0105 e/{angstrom}{sup 2} (0.15 V/{angstrom}) 1 {angstrom} along the perpendicular direction. While these values are substantial in a macroscopic context, they are quite small for a molecular cavity and are not expected to strongly polarize a guest molecule.« less

Parametric models to compute tryptophan fluorescence wavelengths from classical protein simulations.

PubMed

Lopez, Alvaro J; Martínez, Leandro

2018-02-26

Fluorescence spectroscopy is an important method to study protein conformational dynamics and solvation structures. Tryptophan (Trp) residues are the most important and practical intrinsic probes for protein fluorescence due to the variability of their fluorescence wavelengths: Trp residues emit in wavelengths ranging from 308 to 360 nm depending on the local molecular environment. Fluorescence involves electronic transitions, thus its computational modeling is a challenging task. We show that it is possible to predict the wavelength of emission of a Trp residue from classical molecular dynamics simulations by computing the solvent-accessible surface area or the electrostatic interaction between the indole group and the rest of the system. Linear parametric models are obtained to predict the maximum emission wavelengths with standard errors of the order 5 nm. In a set of 19 proteins with emission wavelengths ranging from 308 to 352 nm, the best model predicts the maximum wavelength of emission with a standard error of 4.89 nm and a quadratic Pearson correlation coefficient of 0.81. These models can be used for the interpretation of fluorescence spectra of proteins with multiple Trp residues, or for which local Trp environmental variability exists and can be probed by classical molecular dynamics simulations. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Ionisation and discharge in cloud-forming atmospheres of brown dwarfs and extrasolar planets

NASA Astrophysics Data System (ADS)

Helling, Ch; Rimmer, P. B.; Rodriguez-Barrera, I. M.; Wood, Kenneth; Robertson, G. B.; Stark, C. R.

2016-07-01

Brown dwarfs and giant gas extrasolar planets have cold atmospheres with rich chemical compositions from which mineral cloud particles form. Their properties, like particle sizes and material composition, vary with height, and the mineral cloud particles are charged due to triboelectric processes in such dynamic atmospheres. The dynamics of the atmospheric gas is driven by the irradiating host star and/or by the rotation of the objects that changes during its lifetime. Thermal gas ionisation in these ultra-cool but dense atmospheres allows electrostatic interactions and magnetic coupling of a substantial atmosphere volume. Combined with a strong magnetic field \\gg {{B}\\text{Earth}} , a chromosphere and aurorae might form as suggested by radio and x-ray observations of brown dwarfs. Non-equilibrium processes like cosmic ray ionisation and discharge processes in clouds will increase the local pool of free electrons in the gas. Cosmic rays and lighting discharges also alter the composition of the local atmospheric gas such that tracer molecules might be identified. Cosmic rays affect the atmosphere through air showers in a certain volume which was modelled with a 3D Monte Carlo radiative transfer code to be able to visualise their spacial extent. Given a certain degree of thermal ionisation of the atmospheric gas, we suggest that electron attachment to charge mineral cloud particles is too inefficient to cause an electrostatic disruption of the cloud particles. Cloud particles will therefore not be destroyed by Coulomb explosion for the local temperature in the collisional dominated brown dwarf and giant gas planet atmospheres. However, the cloud particles are destroyed electrostatically in regions with strong gas ionisation. The potential size of such cloud holes would, however, be too small and might occur too far inside the cloud to mimic the effect of, e.g. magnetic field induced star spots.

Fabrication of Au- and Ag–SiO{sub 2} inverse opals having both localized surface plasmon resonance and Bragg diffraction

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

Erola, Markus O.A.; Philip, Anish; Ahmed, Tanzir

The inverse opal films of SiO{sub 2} containing metal nanoparticles can have both the localized surface plasmon resonance (LSPR) of metal nanoparticles and the Bragg diffraction of inverse opal crystals of SiO{sub 2}, which are very useful properties for applications, such as tunable photonic structures, catalysts and sensors. However, effective processes for fabrication of these films from colloidal particles have rarely been reported. In our study, two methods for preparation of inverse opal films of SiO{sub 2} with three different crystal sizes and containing gold or silver nanoparticles (NPs) via self-assembly using electrostatic interactions and capillary forces are reported. Themore » Bragg diffraction of inverse opal films of SiO{sub 2} in the presence and absence of the template was measured and predicted on the basis of with UV–vis spectroscopy and scanning electron microscopy. The preparation methods used provided good-quality inverse opal SiO{sub 2} films containing highly dispersed, plasmonic AuNPs or AgNPs and having both Bragg diffractions and LSPRs. - Graphical abstract: For syntheses of SiO{sub 2} inverse opals containing Au/Ag nanoparticles two approaches and three template sizes were employed. Self-assembly of template molecules and metal nanoparticles occurred using electrostatic interactions and capillary forces. Both the Bragg diffraction of the photonic crystal and the localized surface plasmon resonance of Au/Ag nanoparticles were detected. - Highlights: • Fabrication methods of silica inverse opals containing metal nanoparticles studied. • Three template sizes used to produce SiO{sub 2} inverse opals with Au/Ag nanoparticles. • PS templates with Au nanoparticles adsorbed used in formation of inverse opals. • Ag particles infiltrated in inverse opals with capillary and electrostatic forces. • Bragg diffractions of IOs and surface plasmon resonances of nanoparticles observed.« less

Effect of Split Gate Size on the Electrostatic Potential and 0.7 Anomaly within Quantum Wires on a Modulation-Doped GaAs /AlGaAs Heterostructure

NASA Astrophysics Data System (ADS)

Smith, L. W.; Al-Taie, H.; Lesage, A. A. J.; Thomas, K. J.; Sfigakis, F.; See, P.; Griffiths, J. P.; Farrer, I.; Jones, G. A. C.; Ritchie, D. A.; Kelly, M. J.; Smith, C. G.

2016-04-01

We study 95 split gates of different size on a single chip using a multiplexing technique. Each split gate defines a one-dimensional channel on a modulation-doped GaAs /AlGaAs heterostructure, through which the conductance is quantized. The yield of devices showing good quantization decreases rapidly as the length of the split gates increases. However, for the subset of devices showing good quantization, there is no correlation between the electrostatic length of the one-dimensional channel (estimated using a saddle-point model) and the gate length. The variation in electrostatic length and the one-dimensional subband spacing for devices of the same gate length exceeds the variation in the average values between devices of different lengths. There is a clear correlation between the curvature of the potential barrier in the transport direction and the strength of the "0.7 anomaly": the conductance value of the 0.7 anomaly reduces as the barrier curvature becomes shallower. These results highlight the key role of the electrostatic environment in one-dimensional systems. Even in devices with clean conductance plateaus, random fluctuations in the background potential are crucial in determining the potential landscape in the active device area such that nominally identical gate structures have different characteristics.

The Sterilization Effect of Cooperative Treatment of High Voltage Electrostatic Field and Variable Frequency Pulsed Electromagnetic Field on Heterotrophic Bacteria in Circulating Cooling Water

NASA Astrophysics Data System (ADS)

Gao, Xuetong; Liu, Zhian; Zhao, Judong

2018-01-01

Compared to other treatment of industrial circulating cooling water in the field of industrial water treatment, high-voltage electrostatic field and variable frequency pulsed electromagnetic field co-sterilization technology, an advanced technology, is widely used because of its special characteristics--low energy consumption, nonpoisonous and environmentally friendly. In order to get a better cooling water sterilization effect under the premise of not polluting the environment, some experiments about sterilization of heterotrophic bacteria in industrial circulating cooling water by cooperative treatment of high voltage electrostatic field and variable frequency pulsed electromagnetic field were carried out. The comparison experiment on the sterilization effect of high-voltage electrostatic field and variable frequency pulsed electromagnetic field co-sterilization on heterotrophic bacteria in industrial circulating cooling water was carried out by change electric field strength and pulse frequency. The results show that the bactericidal rate is selective to the frequency and output voltage, and the heterotrophic bacterium can only kill under the condition of sweep frequency range and output voltage. When the voltage of the high voltage power supply is 4000V, the pulse frequency is 1000Hz and the water temperature is 30°C, the sterilization rate is 48.7%, the sterilization rate is over 90%. Results of this study have important guiding significance for future application of magnetic field sterilization.

Electrostatic coupling of ion pumps.

PubMed

Nieto-Frausto, J; Lüger, P; Apell, H J

1992-01-01

In this paper the electrostatic interactions between membrane-embedded ion-pumps and their consequences for the kinetics of pump-mediated transport processes have been examined. We show that the time course of an intrinsically monomolecular transport reaction can become distinctly nonexponential, if the reaction is associated with charge translocation and takes place in an aggregate of pump molecules. First we consider the electrostatic coupling of a single dimer of ion-pumps embedded in the membrane. Then we apply the treatment to the kinetic analysis of light-driven proton transport by bacteriorhodopsin which forms two-dimensional hexagonal lattices. Finally, for the case of nonordered molecules, we also consider a model in which the pumps are randomly distributed over the nodes of a lattice. Here the average distance is equal to that deduced experimentally and the elemental size of the lattice is the effective diameter of one single pump. This latter model is applied to an aggregate of membrane-embedded Na, K- and Ca-pumps. In all these cases the electrostatic potential considered is the exact solution calculated from the method of electrical images for a plane membrane of finite thickness immersed in an infinite aqueous solution environment. The distributions of charges (ions or charged binding sites) are considered homogeneous or discrete in the membrane and/or in the external solution. In the case of discrete distributions we compare the results from a mean field approximation and a stochastic simulation.

Electrostatic potential profiles of molecular conductors

NASA Astrophysics Data System (ADS)

Liang, G. C.; Ghosh, A. W.; Paulsson, M.; Datta, S.

2004-03-01

The electrostatic potential across a short ballistic molecular conductor depends sensitively on the geometry of its environment, and can affect its conduction significantly by influencing its energy levels and wave functions. We illustrate some of the issues involved by evaluating the potential profiles for a conducting gold wire and an aromatic phenyl dithiol molecule in various geometries. The potential profile is obtained by solving Poisson’s equation with boundary conditions set by the contact electrochemical potentials and coupling the result self-consistently with a nonequilibrium Green’s function formulation of transport. The overall shape of the potential profile (ramp versus flat) depends on the feasibility of transverse screening of electric fields. Accordingly, the screening is better for a thick wire, a multiwalled nanotube, or a close-packed self-assembled monolayer, in comparison to a thin wire, a single-walled nanotube, or an isolated molecular conductor. The electrostatic potential further governs the alignment or misalignment of intramolecular levels, which can strongly influence the molecular current voltage (I V) characteristic. An external gate voltage can modify the overall potential profile, changing the I V characteristic from a resonant conducting to a saturating one. The degree of saturation and gate modulation depends on the availability of metal-induced-gap states and on the electrostatic gate control parameter set by the ratio of the gate oxide thickness to the channel length.

Molecular simulations of multimodal ligand-protein binding: elucidation of binding sites and correlation with experiments.

PubMed

Freed, Alexander S; Garde, Shekhar; Cramer, Steven M

2011-11-17

Multimodal chromatography, which employs more than one mode of interaction between ligands and proteins, has been shown to have unique selectivity and high efficacy for protein purification. To test the ability of free solution molecular dynamics (MD) simulations in explicit water to identify binding regions on the protein surface and to shed light on the "pseudo affinity" nature of multimodal interactions, we performed MD simulations of a model protein ubiquitin in aqueous solution of free ligands. Comparisons of MD with NMR spectroscopy of ubiquitin mutants in solutions of free ligands show a good agreement between the two with regard to the preferred binding region on the surface of the protein and several binding sites. MD simulations also identify additional binding sites that were not observed in the NMR experiments. "Bound" ligands were found to be sufficiently flexible and to access a number of favorable conformations, suggesting only a moderate loss of ligand entropy in the "pseudo affinity" binding of these multimodal ligands. Analysis of locations of chemical subunits of the ligand on the protein surface indicated that electrostatic interaction units were located on the periphery of the preferred binding region on the protein. The analysis of the electrostatic potential, the hydrophobicity maps, and the binding of both acetate and benzene probes were used to further study the localization of individual ligand moieties. These results suggest that water-mediated electrostatic interactions help the localization and orientation of the MM ligand to the binding region with additional stability provided by nonspecific hydrophobic interactions.

Secondary emission conductivity of high purity silica fabric

NASA Technical Reports Server (NTRS)

Belanger, V. J.; Eagles, A. E.

1977-01-01

High purity silica fabrics were proposed for use as a material to control the effects of electrostatic charging of satellites at synchronous altitudes. These materials exhibited very quiet behavior when placed in simulated charging environments as opposed to other dielectrics used for passive thermal control which exhibit varying degrees of electrical arcing. Secondary emission conductivity is proposed as a mechanism for this superior behavior. Design of experiments to measure this phenomena and data taken on silica fabrics are discussed as they relate to electrostatic discharge (ESD) control on geosynchronous orbit spacecraft. Studies include the apparent change in resistivity of the material as a function of the electron beam energy, flux intensity, and the effect of varying electric fields impressed across the material under test.

Core-shell poly-methylmethacrylate nanoparticles as effective carriers of electrostatically loaded anionic porphyrin.

PubMed

Varchi, Greta; Benfenati, Valentina; Pistone, Assunta; Ballestri, Marco; Sotgiu, Giovanna; Guerrini, Andrea; Dambruoso, Paolo; Liscio, Andrea; Ventura, Barbara

2013-05-01

Among the medical applications of nanoparticles, their usage as photosensitizer (PS) carriers for photodynamic therapy (PDT) has attracted increasing attention. In the present study we explored the morphological and photophysical properties of core-shell PMMA nanoparticles (PMMA-NPs) electrostatically post-loaded with the synthetic, water soluble 5,10,15,20-tetrakis(4-sulphonatophenyl)-porphyrin (TPPS4). pH response and singlet oxygen analyses of differently loaded samples proved the high capability of the PMMA-NPs to shield the PS from the environment, while retaining the PS singlet oxygen production capability. Preliminary in vitro imaging and phototoxicity experiments on HepG2 cells demonstrated the efficacy of the system to trigger photoinduced cell death in the culture.

Precise energy eigenvalues of hydrogen-like ion moving in quantum plasmas

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

Dutta, S.; Saha, Jayanta K.; Mukherjee, T. K.

2015-06-15

The analytic form of the electrostatic potential felt by a slowly moving test charge in quantum plasma is developed. It has been shown that the electrostatic potential is composed of two parts: the Debye-Huckel screening term and the near-field wake potential. The latter depends on the velocity of the test charge as well as on the number density of the plasma electrons. Rayleigh-Ritz variational calculation has been done to estimate precise energy eigenvalues of hydrogen-like carbon ion under such plasma environment. A detailed analysis shows that the energy levels gradually move to the continuum with increasing plasma electron density whilemore » the level crossing phenomenon has been observed with the variation of ion velocity.« less

Obliquely propagating ion acoustic solitary structures in the presence of quantized magnetic field

NASA Astrophysics Data System (ADS)

Iqbal Shaukat, Muzzamal

2017-10-01

The effect of linear and nonlinear propagation of electrostatic waves have been studied in degenerate magnetoplasma taking into account the effect of electron trapping and finite temperature with quantizing magnetic field. The formation of solitary structures has been investigated by employing the small amplitude approximation both for fully and partially degenerate quantum plasma. It is observed that the inclusion of quantizing magnetic field significantly affects the propagation characteristics of the solitary wave. Importantly, the Zakharov-Kuznetsov equation under consideration has been found to allow the formation of compressive solitary structures only. The present investigation may be beneficial to understand the propagation of nonlinear electrostatic structures in dense astrophysical environments such as those found in white dwarfs.

Property measurements and solidification studies by electrostatic levitation.

PubMed

Paradis, Paul-François; Yu, Jianding; Ishikawa, Takehiko; Yoda, Shinichi

2004-11-01

The National Space Development Agency of Japan has recently developed several electrostatic levitation furnaces and implemented new techniques and procedures for property measurement, solidification studies, and atomic structure research. In addition to the contamination-free environment for undercooled and liquid metals and semiconductors, the newly developed facilities possess the unique capabilities of handling ceramics and high vapor pressure materials, reducing processing time, and imaging high luminosity samples. These are exemplified in this paper with the successful processing of BaTiO(3). This allowed measurement of the density of high temperature solid, liquid, and undercooled phases. Furthermore, the material resulting from containerless solidification consisted of micrometer-size particles and a glass-like phase exhibiting a giant dielectric constant exceeding 100,000.

Bus Vent Design Evolution for the Solar Dynamics Observatory

NASA Technical Reports Server (NTRS)

Woronowicz, Michael

2010-01-01

As a spacecraft undergoes ascent in a launch vehicle, its pressure environment transitions from one atmosphere to high vacuum in a matter of minutes. Venting of internal cavities is necessary to prevent the buildup of pressure differentials across cavity walls. Opposing the need to vent these volumes freely into space are thermal, optical, and electrostatic requirements for limiting or prohibiting the intrusion of unwanted energy into the same cavities. Bus vent design evolution is discussed for the Solar Dynamics Observatory. Design changes were influenced by a number of factors and concerns, such as contamination control, electrostatic discharge, changes in bus material, and driving fairing ascent pressure for a launch vehicle that was just entering service as this satellite project had gotten underway.

Charge-Induced Force Noise on Free-Falling Test Masses: Results from LISA Pathfinder

NASA Astrophysics Data System (ADS)

Armano, M.; Audley, H.; Auger, G.; Baird, J. T.; Binetruy, P.; Born, M.; Bortoluzzi, D.; Brandt, N.; Bursi, A.; Caleno, M.; Cavalleri, A.; Cesarini, A.; Cruise, M.; Danzmann, K.; de Deus Silva, M.; Diepholz, I.; Dolesi, R.; Dunbar, N.; Ferraioli, L.; Ferroni, V.; Fitzsimons, E. D.; Flatscher, R.; Freschi, M.; Gallegos, J.; García Marirrodriga, C.; Gerndt, R.; Gesa, L.; Gibert, F.; Giardini, D.; Giusteri, R.; Grimani, C.; Grzymisch, J.; Harrison, I.; Heinzel, G.; Hewitson, M.; Hollington, D.; Hueller, M.; Huesler, J.; Inchauspé, H.; Jennrich, O.; Jetzer, P.; Johlander, B.; Karnesis, N.; Kaune, B.; Killow, C. J.; Korsakova, N.; Lloro, I.; Liu, L.; López-Zaragoza, J. P.; Maarschalkerweerd, R.; Madden, S.; Mance, D.; Martín, V.; Martin-Polo, L.; Martino, J.; Martin-Porqueras, F.; Mateos, I.; McNamara, P. W.; Mendes, J.; Mendes, L.; Moroni, A.; Nofrarias, M.; Paczkowski, S.; Perreur-Lloyd, M.; Petiteau, A.; Pivato, P.; Plagnol, E.; Prat, P.; Ragnit, U.; Ramos-Castro, J.; Reiche, J.; Romera Perez, J. A.; Robertson, D. I.; Rozemeijer, H.; Rivas, F.; Russano, G.; Sarra, P.; Schleicher, A.; Slutsky, J.; Sopuerta, C.; Sumner, T. J.; Texier, D.; Thorpe, J. I.; Trenkel, C.; Vetrugno, D.; Vitale, S.; Wanner, G.; Ward, H.; Wass, P. J.; Wealthy, D.; Weber, W. J.; Wittchen, A.; Zanoni, C.; Ziegler, T.; Zweifel, P.; LISA Pathfinder Collaboration

2017-04-01

We report on electrostatic measurements made on board the European Space Agency mission LISA Pathfinder. Detailed measurements of the charge-induced electrostatic forces exerted on free-falling test masses (TMs) inside the capacitive gravitational reference sensor are the first made in a relevant environment for a space-based gravitational wave detector. Employing a combination of charge control and electric-field compensation, we show that the level of charge-induced acceleration noise on a single TM can be maintained at a level close to 1.0 fm s-2 Hz-1 /2 across the 0.1-100 mHz frequency band that is crucial to an observatory such as the Laser Interferometer Space Antenna (LISA). Using dedicated measurements that detect these effects in the differential acceleration between the two test masses, we resolve the stochastic nature of the TM charge buildup due to interplanetary cosmic rays and the TM charge-to-force coupling through stray electric fields in the sensor. All our measurements are in good agreement with predictions based on a relatively simple electrostatic model of the LISA Pathfinder instrument.

Charge-Induced Force Noise on Free-Falling Test Masses: Results from LISA Pathfinder.

PubMed

Armano, M; Audley, H; Auger, G; Baird, J T; Binetruy, P; Born, M; Bortoluzzi, D; Brandt, N; Bursi, A; Caleno, M; Cavalleri, A; Cesarini, A; Cruise, M; Danzmann, K; de Deus Silva, M; Diepholz, I; Dolesi, R; Dunbar, N; Ferraioli, L; Ferroni, V; Fitzsimons, E D; Flatscher, R; Freschi, M; Gallegos, J; García Marirrodriga, C; Gerndt, R; Gesa, L; Gibert, F; Giardini, D; Giusteri, R; Grimani, C; Grzymisch, J; Harrison, I; Heinzel, G; Hewitson, M; Hollington, D; Hueller, M; Huesler, J; Inchauspé, H; Jennrich, O; Jetzer, P; Johlander, B; Karnesis, N; Kaune, B; Killow, C J; Korsakova, N; Lloro, I; Liu, L; López-Zaragoza, J P; Maarschalkerweerd, R; Madden, S; Mance, D; Martín, V; Martin-Polo, L; Martino, J; Martin-Porqueras, F; Mateos, I; McNamara, P W; Mendes, J; Mendes, L; Moroni, A; Nofrarias, M; Paczkowski, S; Perreur-Lloyd, M; Petiteau, A; Pivato, P; Plagnol, E; Prat, P; Ragnit, U; Ramos-Castro, J; Reiche, J; Romera Perez, J A; Robertson, D I; Rozemeijer, H; Rivas, F; Russano, G; Sarra, P; Schleicher, A; Slutsky, J; Sopuerta, C; Sumner, T J; Texier, D; Thorpe, J I; Trenkel, C; Vetrugno, D; Vitale, S; Wanner, G; Ward, H; Wass, P J; Wealthy, D; Weber, W J; Wittchen, A; Zanoni, C; Ziegler, T; Zweifel, P

2017-04-28

We report on electrostatic measurements made on board the European Space Agency mission LISA Pathfinder. Detailed measurements of the charge-induced electrostatic forces exerted on free-falling test masses (TMs) inside the capacitive gravitational reference sensor are the first made in a relevant environment for a space-based gravitational wave detector. Employing a combination of charge control and electric-field compensation, we show that the level of charge-induced acceleration noise on a single TM can be maintained at a level close to 1.0  fm s^{-2} Hz^{-1/2} across the 0.1-100 mHz frequency band that is crucial to an observatory such as the Laser Interferometer Space Antenna (LISA). Using dedicated measurements that detect these effects in the differential acceleration between the two test masses, we resolve the stochastic nature of the TM charge buildup due to interplanetary cosmic rays and the TM charge-to-force coupling through stray electric fields in the sensor. All our measurements are in good agreement with predictions based on a relatively simple electrostatic model of the LISA Pathfinder instrument.

Additional application of the NASCAP code. Volume 2: SEPS, ion thruster neutralization and electrostatic antenna model

NASA Technical Reports Server (NTRS)

Katz, I.; Cassidy, J. J.; Mandell, M. J.; Parks, D. E.; Schnuelle, G. W.; Stannard, P. R.; Steen, P. G.

1981-01-01

The interactions of spacecraft systems with the surrounding plasma environment were studied analytically for three cases of current interest: calculating the impact of spacecraft generated plasmas on the main power system of a baseline solar electric propulsion stage (SEPS), modeling the physics of the neutralization of an ion thruster beam by a plasma bridge, and examining the physical and electrical effects of orbital ambient plasmas on the operation of an electrostatically controlled membrane mirror. In order to perform these studies, the NASA charging analyzer program (NASCAP) was used as well as several other computer models and analytical estimates. The main result of the SEPS study was to show how charge exchange ion expansion can create a conducting channel between the thrusters and the solar arrays. A fluid-like model was able to predict plasma potentials and temperatures measured near the main beam of an ion thruster and in the vicinity of a hollow cathode neutralizer. Power losses due to plasma currents were shown to be substantial for several proposed electrostatic antenna designs.

[The development of methylcholanthrene-tumors in mice under the environmental influence of various electrobioclimatological conditions (author's transl)].

PubMed

Möse, J R; Fischer, G

1977-08-01

Comparative analyses of the development rate of a slow Tumor (Methylcholanthrene) in mice were undertaken under conditions of a) an electrostatic field (Field strength 200 V/m, Residual sinus component 0.1%), b) a Faraday cage (Shielding effectivity on atmospheric electrical disturbances: 99%) and c) a laboratory, climatized with conventional methods. The tumor was initiated in each case following a 6-week acclimatisation period to the unaccustomed surroundings. Following this, we observed the appearance rates over a period of 8 months at 14-day intervals. Under customary laboratory conditions these were perceptibly higher than in the electrostatic field or in the Faraday cage. No difference was apparent between the two latter conditions. Any variations in the electrobioclimatological environment can lead to stress reactions resulting in familiar consequences to various defense mechanisms. This allows us to find an explanation for the results otherwise difficult to interpret; for both in the electrostatic field and under shielding from external electrical influences the neoplastic activity was obviously reduced in comparison to normally climatized laboratory conditions. We are continuing the experiments.

Environmentally friendly power generator based on moving liquid dielectric and double layer effect.

PubMed

Huynh, D H; Nguyen, T C; Nguyen, P D; Abeyrathne, C D; Hossain, Md S; Evans, R; Skafidas, E

2016-06-03

An electrostatic power generator converts mechanical energy to electrical energy by utilising the principle of variable capacitance. This change in capacitance is usually achieved by varying the gap or overlap between two parallel metallic plates. This paper proposes a novel electrostatic micro power generator where the change in capacitance is achieved by the movement of an aqueous solution of NaCl. A significant change in capacitance is achieved due to the higher than air dielectric constant of water and the Helmholtz double layer capacitor formed by ion separation at the electrode interfaces. The proposed device has significant advantages over traditional electrostatic devices which include low bias voltage and low mechanical frequency of operation. This is critical if the proposed device is to have utility in harvesting power from the environment. A figure of merit exceeding 10000(10(8)μW)/(mm(2)HzV(2)) which is two orders of magnitude greater than previous devices, is demonstrated for a prototype operating at a bias voltage of 1.2 V and a droplet frequency of 6 Hz. Concepts are presented for large scale power harvesting.

Particle-In-Cell Simulations of the Solar Wind Interaction with Lunar Crustal Magnetic Anomalies: Magnetic Cusp Regions

NASA Technical Reports Server (NTRS)

Poppe, A. R.; Halekas, J. S.; Delory, G. T.; Farrell, W. M.

2012-01-01

As the solar wind is incident upon the lunar surface, it will occasionally encounter lunar crustal remanent magnetic fields. These magnetic fields are small-scale, highly non-dipolar, have strengths up to hundreds of nanotesla, and typically interact with the solar wind in a kinetic fashion. Simulations, theoretical analyses, and spacecraft observations have shown that crustal fields can reflect solar wind protons via a combination of magnetic and electrostatic reflection; however, analyses of surface properties have suggested that protons may still access the lunar surface in the cusp regions of crustal magnetic fields. In this first report from a planned series of studies, we use a 1 1/2-dimensional, electrostatic particle-in-cell code to model the self-consistent interaction between the solar wind, the cusp regions of lunar crustal remanent magnetic fields, and the lunar surface. We describe the self-consistent electrostatic environment within crustal cusp regions and discuss the implications of this work for the role that crustal fields may play regulating space weathering of the lunar surface via proton bombardment.

Selective Solvent-Induced Stabilization of Polar Oxide Surfaces in an Electrochemical Environment

NASA Astrophysics Data System (ADS)

Yoo, Su-Hyun; Todorova, Mira; Neugebauer, Jörg

2018-02-01

The impact of an electrochemical environment on the thermodynamic stability of polar oxide surfaces is investigated for the example of ZnO(0001) surfaces immersed in water using density functional theory calculations. We show that solvation effects are highly selective: They have little effect on surfaces showing a metallic character, but largely stabilize semiconducting structures, particularly those that have a high electrostatic penalty in vacuum. The high selectivity is shown to have direct consequences for the surface phase diagram and explains, e.g., why certain surface structures could be observed only in an electrochemical environment.

Self-Assembled Films of Dendrimers and Metallophthalocyanines as FET-Based Glucose Biosensors

PubMed Central

Vieira, Nirton C.S.; Figueiredo, Alessandra; de Queiroz, Alvaro A.A.; Zucolotto, Valtencir; Guimarães, Francisco E.G.

2011-01-01

Separative extended gate field effect transistor (SEGFET) type devices have been used as an ion sensor or biosensor as an alternative to traditional ion sensitive field effect transistors (ISFETs) due to their robustness, ease of fabrication, low cost and possibility of FET isolation from the chemical environment. The layer-by-layer technique allows the combination of different materials with suitable properties for enzyme immobilization on simple platforms such as the extended gate of SEGFET devices enabling the fabrication of biosensors. Here, glucose biosensors based on dendrimers and metallophthalocyanines (MPcs) in the form of layer-by-layer (LbL) films, assembled on indium tin oxide (ITO) as separative extended gate material, has been produced. NH3+ groups in the dendrimer allow electrostatic interactions or covalent bonds with the enzyme (glucose oxidase). Relevant parameters such as optimum pH, buffer concentration and presence of serum bovine albumin (BSA) in the immobilization process were analyzed. The relationship between the output voltage and glucose concentration shows that upon detection of a specific analyte, the sub-products of the enzymatic reaction change the pH locally, affecting the output signal of the FET transducer. In addition, dendritic layers offer a nanoporous environment, which may be permeable to H+ ions, improving the sensibility as modified electrodes for glucose biosensing. PMID:22163704

Optimization strategies for a fluorescent dye with bimodal excitation spectra: application to semiautomated proteomics

NASA Astrophysics Data System (ADS)

Patton, Wayne F.; Berggren, Kiera N.; Lopez, Mary F.

2001-04-01

Facilities engaged in proteome analysis differ significantly in the degree that they implement automated systems for high-throughput protein characterization. Though automated workstation environments are becoming more routine in the biotechnology and pharmaceutical sectors of industry, university-based laboratories often perform these tasks manually, submitting protein spots excised from polyacrylamide gels to institutional core facilities for identification. For broad compatibility with imaging platforms, an optimized fluorescent dye developed for proteomics applications should be designed taking into account that laser scanners use visible light excitation and that charge-coupled device camera systems and gas discharge transilluminators rely upon UV excitation. The luminescent ruthenium metal complex, SYPRO Ruby protein gel stain, is compatible with a variety of excitation sources since it displays intense UV (280 nm) and visible (470 nm) absorption maxima. Localization is achieved by noncovalent, electrostatic and hydrophobic binding of dye to proteins, with signal being detected at 610 nm. Since proteins are not covalently modified by the dye, compatibility with downstream microchemical characterization techniques such as matrix-assisted laser desorption/ionization-mass spectrometry is assured. Protocols have been devised for optimizing fluorophore intensity. SYPRO Ruby dye outperforms alternatives such as silver staining in terms of quantitative capabilities, compatibility with mass spectrometry and ease of integration into automated work environments.

Electrostatic dust detector

DOEpatents

Skinner, Charles H [Lawrenceville, NJ

2006-05-02

An apparatus for detecting dust in a variety of environments which can include radioactive and other hostile environments both in a vacuum and in a pressurized system. The apparatus consists of a grid coupled to a selected bias voltage. The signal generated when dust impacts and shorts out the grid is electrically filtered, and then analyzed by a signal analyzer which is then sent to a counter. For fine grids a correlation can be developed to relate the number of counts observed to the amount of dust which impacts the grid.

Fiber optic accelerometer

NASA Technical Reports Server (NTRS)

August, R. R.

1981-01-01

Low-cost, rugged lightweight accelerometer has been developed that converts mechanical motion into digitized optical outputs and is immune to electromagnetic and electrostatic interferences. Instrument can be placed in hostile environment, such as engine under test, and output led out through miscellany of electrical fields, high temperatures, etc., by optic fiber cables to benign environment of test panel. There, digitized optical signals can be converted to electrical signals for use in standard electrical equipment or used directly in optical devices, such as optical digital computer.

Ground Simulations of Near-Surface Plasma Field and Charging at the Lunar Terminator

NASA Astrophysics Data System (ADS)

Polansky, J.; Ding, N.; Wang, J.; Craven, P.; Schneider, T.; Vaughn, J.

2012-12-01

Charging in the lunar terminator region is the most complex and is still not well understood. In this region, the surface potential is sensitively influenced by both solar illumination and plasma flow. The combined effects from localized shadow generated by low sun elevation angles and localized wake generated by plasma flow over the rugged terrain can generate strongly differentially charged surfaces. Few models currently exist that can accurately resolve the combined effects of plasma flow and solar illumination over realistic lunar terminator topographies. This paper presents an experimental investigation of lunar surface charging at the terminator region in simulated plasma environments in a vacuum chamber. The solar wind plasma flow is simulated using an electron bombardment gridded Argon ion source. An electrostatic Langmuir probe, nude Faraday probes, a floating emissive probe, and retarding potential analyzer are used to quantify the plasma flow field. Surface potentials of both conducting and dielectric materials immersed in the plasma flow are measured with a Trek surface potential probe. The conducting material surface potential will simultaneously be measured with a high impedance voltmeter to calibrate the Trek probe. Measurement results will be presented for flat surfaces and objects-on-surface for various angles of attack of the plasma flow. The implications on the generation of localized plasma wake and surface charging at the lunar terminator will be discussed. (This research is supported by the NASA Lunar Advanced Science and Exploration Research program.)

Nanomaterial disposal by incineration.

PubMed

Holder, Amara L; Vejerano, Eric P; Zhou, Xinzhe; Marr, Linsey C

2013-09-01

As nanotechnology-based products enter into widespread use, nanomaterials will end up in disposal waste streams that are ultimately discharged to the environment. One possible end-of-life scenario is incineration. This review attempts to ascertain the potential pathways by which nanomaterials may enter incinerator waste streams and the fate of these nanomaterials during the incineration process. Although the literature on incineration of nanomaterials is scarce, results from studies of their behavior at high temperature or in combustion environments for other applications can help predict their fate within an incinerator. Preliminary evidence suggests nanomaterials may catalyze the formation or destruction of combustion by-products. Depending on their composition, nanomaterials may undergo physical and chemical transformations within the incinerator, impacting their partitioning within the incineration system (e.g., bottom ash, fly ash) and the effectiveness of control technology for removing them. These transformations may also drastically affect nanomaterial transport and impacts in the environment. Current regulations on incinerator emissions do not specifically address nanomaterials, but limits on particle and metal emissions may prove somewhat effective at reducing the release of nanomaterials in incinerator effluent. Control technology used to meet these regulations, such as fabric filters, electrostatic precipitators, and wet electrostatic scrubbers, are expected to be at least partially effective at removing nanomaterials from incinerator flue gas.

Dusty Plasmas on the Lunar Surface

NASA Astrophysics Data System (ADS)

Horanyi, M.; Andersson, L.; Colwell, J.; Ergun, R.; Gruen, E.; McClintock, B.; Peterson, W. K.; Robertson, S.; Sternovsky, Z.; Wang, X.

2006-12-01

The electrostatic levitation and transport of lunar dust remains one of the most interesting and controversial science issues from the Apollo era. This issue is also of great engineering importance in designing human habitats and protecting optical and mechanical devices. As function of time and location, the lunar surface is exposed to solar wind plasma, UV radiation, and/or the plasma environment of our magnetosphere. Dust grains on the lunar surface collect an electrostatic charge; alter the large-scale surface charge density distribution, ?and subsequently develop an interface region to the background plasma and radiation. There are several in situ and remote sensing observations that indicate that dusty plasma processes are likely to be responsible for the mobilization and transport of lunar soil. These processes are relevant to: a) understanding the lunar surface environment; b) develop dust mitigation strategies; c) to understand the basic physical processes involved in the birth and collapse of dust loaded plasma sheaths. This talk will focus on the dusty plasma processes on the lunar surface. We will review the existing body of observations, and will also consider future opportunities for the combination of in situ and remote sensing observations. Our goals are to characterize: a) the temporal variation of the spatial and size distributions of the levitated/transported dust; and b) the surface plasma environment

CFD-ACE+: a CAD system for simulation and modeling of MEMS

NASA Astrophysics Data System (ADS)

Stout, Phillip J.; Yang, H. Q.; Dionne, Paul; Leonard, Andy; Tan, Zhiqiang; Przekwas, Andrzej J.; Krishnan, Anantha

1999-03-01

Computer aided design (CAD) systems are a key to designing and manufacturing MEMS with higher performance/reliability, reduced costs, shorter prototyping cycles and improved time- to-market. One such system is CFD-ACE+MEMS, a modeling and simulation environment for MEMS which includes grid generation, data visualization, graphical problem setup, and coupled fluidic, thermal, mechanical, electrostatic, and magnetic physical models. The fluid model is a 3D multi- block, structured/unstructured/hybrid, pressure-based, implicit Navier-Stokes code with capabilities for multi- component diffusion, multi-species transport, multi-step gas phase chemical reactions, surface reactions, and multi-media conjugate heat transfer. The thermal model solves the total enthalpy from of the energy equation. The energy equation includes unsteady, convective, conductive, species energy, viscous dissipation, work, and radiation terms. The electrostatic model solves Poisson's equation. Both the finite volume method and the boundary element method (BEM) are available for solving Poisson's equation. The BEM method is useful for unbounded problems. The magnetic model solves for the vector magnetic potential from Maxwell's equations including eddy currents but neglecting displacement currents. The mechanical model is a finite element stress/deformation solver which has been coupled to the flow, heat, electrostatic, and magnetic calculations to study flow, thermal electrostatically, and magnetically included deformations of structures. The mechanical or structural model can accommodate elastic and plastic materials, can handle large non-linear displacements, and can model isotropic and anisotropic materials. The thermal- mechanical coupling involves the solution of the steady state Navier equation with thermoelastic deformation. The electrostatic-mechanical coupling is a calculation of the pressure force due to surface charge on the mechanical structure. Results of CFD-ACE+MEMS modeling of MEMS such as cantilever beams, accelerometers, and comb drives are discussed.

A new smoothing function to introduce long-range electrostatic effects in QM/MM calculations

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

Fang, Dong; Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706; Duke, Robert E.

2015-07-28

A new method to account for long range electrostatic contributions is proposed and implemented for quantum mechanics/molecular mechanics long range electrostatic correction (QM/MM-LREC) calculations. This method involves the use of the minimum image convention under periodic boundary conditions and a new smoothing function for energies and forces at the cutoff boundary for the Coulomb interactions. Compared to conventional QM/MM calculations without long-range electrostatic corrections, the new method effectively includes effects on the MM environment in the primary image from its replicas in the neighborhood. QM/MM-LREC offers three useful features including the avoidance of calculations in reciprocal space (k-space), with themore » concomitant avoidance of having to reproduce (analytically or approximately) the QM charge density in k-space, and the straightforward availability of analytical Hessians. The new method is tested and compared with results from smooth particle mesh Ewald (PME) for three systems including a box of neat water, a double proton transfer reaction, and the geometry optimization of the critical point structures for the rate limiting step of the DNA dealkylase AlkB. As with other smoothing or shifting functions, relatively large cutoffs are necessary to achieve comparable accuracy with PME. For the double-proton transfer reaction, the use of a 22 Å cutoff shows a close reaction energy profile and geometries of stationary structures with QM/MM-LREC compared to conventional QM/MM with no truncation. Geometry optimization of stationary structures for the hydrogen abstraction step by AlkB shows some differences between QM/MM-LREC and the conventional QM/MM. These differences underscore the necessity of the inclusion of the long-range electrostatic contribution.« less

Ion distribution effects of turbulence on a kinetic auroral arc model

NASA Technical Reports Server (NTRS)

Cornwall, J. M.; Chiu, Y. T.

1982-01-01

An inverted-V auroral arc structure plasma-kinetic model is extended to phenomenologically include the effects of electrostatic turbulence, with k-parallel/k-perpendicular being much less than unity. It is shown that, unless plasma sheet ions are very much more energetic than the electrons, anomalous resistivity is not a large contributor to parallel electrostatic potential drops, since the support of the observed potential drop requires a greater dissipation of energy than can be provided by the plasma sheet. Wave turbulence can, however, be present, with the ion cyclotron turbulence levels suggested by the ion resonance broadening saturation mechanism of Dum and Dupree (1970) being comparable to those observed on auroral field lines. The diffusion coefficient and net growth rate are much smaller than estimates based solely on local plasma properties.

Precise Placement of Metallic Nanowires on a Substrate by Localized Electric Fields and Inter-Nanowire Electrostatic Interaction

PubMed Central

2017-01-01

Placing nanowires at the predetermined locations on a substrate represents one of the significant hurdles to be tackled for realization of heterogeneous nanowire systems. Here, we demonstrate spatially-controlled assembly of a single nanowire at the photolithographically recessed region at the electrode gap with high integration yield (~90%). Two popular routes, such as protruding electrode tips and recessed wells, for spatially-controlled nanowire alignment, are compared to investigate long-range dielectrophoretic nanowire attraction and short-range nanowire-nanowire electrostatic interaction for determining the final alignment of attracted nanowires. Furthermore, the post-assembly process has been developed and tested to make a robust electrical contact to the assembled nanowires, which removes any misaligned ones and connects the nanowires to the underlying electrodes of circuit. PMID:29048363

Explaining reaction mechanisms using the dual descriptor: a complementary tool to the molecular electrostatic potential.

PubMed

Martínez-Araya, Jorge Ignacio

2013-07-01

The intrinsic reactivity of cyanide when interacting with a silver cation was rationalized using the dual descriptor (DD) as a complement to the molecular electrostatic potential (MEP) in order to predict interactions at the local level. It was found that DD accurately explains covalent interactions that cannot be explained by MEP, which focuses on essentially ionic interactions. This allowed the rationalization of the reaction mechanism that yields silver cyanide in the gas phase. Other similar reaction mechanisms involving a silver cation interacting with water, ammonia, and thiosulfate were also explained by the combination of MEP and DD. This analysis provides another example of the usefulness of DD as a tool for gaining a deeper understanding of any reaction mechanism that is mainly governed by covalent interactions.

A New Insight of Graphene oxide-Fe(III) Complex Photochemical Behaviors under Visible Light Irradiation

NASA Astrophysics Data System (ADS)

Liu, Renlan; Zhu, Xiaoying; Chen, Baoliang

2017-01-01

Graphene oxide (GO) contains not only aromatic carbon lattice but also carboxyl groups which enhanced the aqueous solubility of GO. To study the transformation of GO nanosheets in natural environments, GO aqueous dispersion was mixed with Fe3+ ions to form photoactive complex. Under visible light irradiation, Fe(III) of the complex would be reduced to Fe(II) which could subsequently reduce highly toxic Cr(VI) to Cr3+. The electron of the reduction was contributed by the decarboxylation of carboxyl groups on GO and iron was acting as a catalyst during the photoreduction. On the other hand, the consumption of carboxyl groups may convert GO to rGO which are tend to aggregate since the decreased electrostatic repulsion and the increased π-π attraction. The formed Cr3+ may be electrostatically adsorbed by the rGO sheets and simultaneously precipitated with the aggregated rGO sheets, resulting the effective removal of chromium and GO nanosheets from the aqueous environment. This study may shed a light on understanding the environmental transformation of GO and guide the treatment of Cr(VI).

DNA Nucleotides Detection via capacitance properties of Graphene

NASA Astrophysics Data System (ADS)

Khadempar, Nahid; Berahman, Masoud; Yazdanpanah, Arash

2016-05-01

In the present paper a new method is suggested to detect the DNA nucleotides on a first-principles calculation of the electronic features of DNA bases which chemisorbed to a graphene sheet placed between two gold electrodes in a contact-channel-contact system. The capacitance properties of graphene in the channel are surveyed using non-equilibrium Green's function coupled with the Density Functional Theory. Thus, the capacitance properties of graphene are theoretically investigated in a biological environment, and, using a novel method, the effect of the chemisorbed DNA nucleotides on electrical charges on the surface of graphene is deciphered. Several parameters in this method are also extracted including Electrostatic energy, Induced density, induced electrostatic potential, Electron difference potential and Electron difference density. The qualitative and quantitative differences among these parameters can be used to identify DNA nucleotides. Some of the advantages of this approach include its ease and high accuracy. What distinguishes the current research is that it is the first experiment to investigate the capacitance properties of gaphene changes in the biological environment and the effect of chemisorbed DNA nucleotides on the surface of graphene on the charge.

Instrumentation and Methodology Development for Mars Mission

NASA Technical Reports Server (NTRS)

Chen, Yuan-Liang Albert

2002-01-01

The Mars environment comprises a dry, cold and low air pressure atmosphere with low gravity (0.38g) and high resistivity soil. The global dust storms that cover a large portion of Mars were observed often from Earth. This environment provides an idea condition for triboelectric charging. The extremely dry conditions on the Martian surface have raised concerns that electrostatic charge buildup will not be dissipated easily. If triboelectrically generated charge cannot be dissipated or avoided, then dust will accumulate on charged surfaces and electrostatic discharge may cause hazards for future exploration missions. The low surface temperature on Mars helps to prolong the charge decay on the dust particles and soil. To better understand the physics of Martian charged dust particles is essential to future Mars missions. We research and design two sensors, velocity/charge sensor and PZT momentum sensors, to detect the velocity distribution, charge distribution and mass distribution of Martian charged dust particles. These sensors are fabricated at NASA Kenney Space Center, Electromagnetic Physics Testbed. The sensors will be tested and calibrated for simulated Mars atmosphere condition with JSC MARS-1 Martian Regolith simulant in this NASA laboratory.

Cartilage-like electrostatic stiffening of responsive cryogel scaffolds

NASA Astrophysics Data System (ADS)

Offeddu, G. S.; Mela, I.; Jeggle, P.; Henderson, R. M.; Smoukov, S. K.; Oyen, M. L.

2017-02-01

Cartilage is a structural tissue with unique mechanical properties deriving from its electrically-charged porous structure. Traditional three-dimensional environments for the culture of cells fail to display the complex physical response displayed by the natural tissue. In this work, the reproduction of the charged environment found in cartilage is achieved using polyelectrolyte hydrogels based on polyvinyl alcohol and polyacrylic acid. The mechanical response and morphology of microporous physically-crosslinked cryogels are compared to those of heat-treated chemical gels made from the same polymers, as a result of pH-dependent swelling. In contrast to the heat-treated chemically-crosslinked gels, the elastic modulus of the physical cryogels was found to increase with charge activation and swelling, explained by the occurrence of electrostatic stiffening of the polymer chains at large charge densities. At the same time, the permeability of both materials to fluid flow was impaired by the presence of electric charges. This cartilage-like mechanical behavior displayed by responsive cryogels can be reproduced in other polyelectrolyte hydrogel systems to fabricate biomimetic cellular scaffolds for the repair of the tissue.

Locality of the Thomas-Fermi-von Weizsäcker Equations

NASA Astrophysics Data System (ADS)

Nazar, F. Q.; Ortner, C.

2017-06-01

We establish a pointwise stability estimate for the Thomas-Fermi-von Weiz-säcker (TFW) model, which demonstrates that a local perturbation of a nuclear arrangement results also in a local response in the electron density and electrostatic potential. The proof adapts the arguments for existence and uniqueness of solutions to the TFW equations in the thermodynamic limit by Catto et al. (The mathematical theory of thermodynamic limits: Thomas-Fermi type models. Oxford mathematical monographs. The Clarendon Press, Oxford University Press, New York, 1998). To demonstrate the utility of this combined locality and stability result we derive several consequences, including an exponential convergence rate for the thermodynamic limit, partition of total energy into exponentially localised site energies (and consequently, exponential locality of forces), and generalised and strengthened results on the charge neutrality of local defects.

Space Environment Effects on Materials : An Overview

NASA Technical Reports Server (NTRS)

Garrett, Henry B.

2006-01-01

A general overview on the space environment and its effects on materials is presented. The topics include: 1) Impact of Space Effects on Spacecraft Costs; 2) Space Environment Effects on Spacecraft by Source; 3) Primary Source of Space Effects: The Sun; 4) The Earth's Environment; 5) Trapped Radiation Belts; 6) Aurora Are Everywhere; 7) Spacecraft Interactions; 8) Atmospheric Effects; 9) Contaminant Effects on Materials; 10) Meteoroid/Debris Effects on Materials; 11) Spacecraft Surface Charging; 12) Surface Discharge Effects; 13) Internal Electrostatic Discharge--Satellite Killer; 14) Plasma Interactions DS-1 Ion Engines; 15) Radiation Effects on Spacecraft Systems and Materials; 16) Total Ionizing Dose Effects Total Ionizing Dose Effects; 17) Man-Made Sources of Space Effects Man-Made Sources of Space Effects; and 18) Space Environments Versus Interactions.

Constant pH simulations of pH responsive polymers

NASA Astrophysics Data System (ADS)

Sharma, Arjun; Smith, J. D.; Walters, Keisha B.; Rick, Steven W.

2016-12-01

Polyacidic polymers can change structure over a narrow range of pH in a competition between the hydrophobic effect, which favors a compact state, and electrostatic repulsion, which favors an extended state. Constant pH molecular dynamics computer simulations of poly(methacrylic acid) reveal that there are two types of structural changes, one local and one global, which make up the overall response. The local structural response depends on the tacticity of the polymer and leads to different cooperative effects for polymers with different stereochemistries, demonstrating both positive and negative cooperativities.

Localization noise in deep subwavelength plasmonic devices

NASA Astrophysics Data System (ADS)

Ghoreyshi, Ali; Victora, R. H.

2018-05-01

The grain shape dependence of absorption has been investigated in metal-insulator thin films. We demonstrate that randomness in the size and shape of plasmonic particles can lead to Anderson localization of polarization modes in the deep subwavelength regime. These localized modes can contribute to significant variation in the local field. In the case of plasmonic nanodevices, the effects of the localized modes have been investigated by mapping an electrostatic Hamiltonian onto the Anderson Hamiltonian in the presence of a random vector potential. We show that local behavior of the optical beam can be understood in terms of the weighted local density of the localized modes of the depolarization field. Optical nanodevices that operate on a length scale with high variation in the density of states of localized modes will experience a previously unidentified localized noise. This localization noise contributes uncertainty to the output of plasmonic nanodevices and limits their scalability. In particular, the resulting impact on heat-assisted magnetic recording is discussed.

Quantification of in-contact probe-sample electrostatic forces with dynamic atomic force microscopy

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

Balke, Nina Wisinger; Jesse, Stephen; Carmichael, Ben D.

Here, atomic force microscopy (AFM) methods utilizing resonant mechanical vibrations of cantilevers in contact with a sample surface have shown sensitivities as high as few picometers for detecting surface displacements. Such a high sensitivity is harnessed in several AFM imaging modes. Here, we demonstrate a cantilever-resonance-based method to quantify electrostatic forces on a probe in the probe-sample junction in the presence of a surface potential or when a bias voltage is applied to the AFM probe. We find that the electrostatic forces acting on the probe tip apex can produce signals equivalent to a few pm of surface displacement. Inmore » combination with modeling, the measurements of the force were used to access the strength of the electrical field at the probe tip apex in contact with a sample. We find an evidence that the electric field strength in the junction can reach ca. 1 V nm –1 at a bias voltage of a few volts and is limited by non-ideality of the tip-sample contact. This field is sufficiently strong to significantly influence material states and kinetic processes through charge injection, Maxwell stress, shifts of phase equilibria, and reduction of energy barriers for activated processes. Besides, the results provide a baseline for accounting for the effects of local electrostatic forces in electromechanical AFM measurements as well as offer additional means to probe ionic mobility and field-induced phenomena in solids.« less

Iterative design of peptide-based hydrogels and the effect of network electrostatics on primary chondrocyte behavior

PubMed Central

Sinthuvanich, Chomdao; Haines-Butterick, Lisa A.; Nagy, Katelyn J.; Schneider, Joel P.

2012-01-01

Iterative peptide design was used to generate two peptide-based hydrogels to study the effect of network electrostatics on primary chondrocyte behavior. MAX8 and HLT2 peptides have formal charge states of +7 and +5 per monomer, respectively. These peptides undergo triggered folding and self-assembly to afford hydrogel networks having similar rheological behavior and local network morphologies, yet different electrostatic character. Each gel can be used to directly encapsulate and syringe-deliver cells. The influence of network electrostatics on cell viability after encapsulation and delivery, extracellular matrix deposition, gene expression, and the bulk mechanical properties of the gel-cell constructs as a function of culture time was assessed. The less electropositive HLT2 gel provides a microenvironment more conducive to chondrocyte encapsulation, delivery, and phenotype maintenance. Cell viability was higher for this gel and although a moderate number of cells dedifferentiated to a fibroblast-like phenotype, many retained their chondrocytic behavior. As a result, gel-cell constructs prepared with HLT2, cultured under static in vitro conditions, contained more GAG and type II collagen resulting in mechanically superior constructs. Chondrocytes delivered in the more electropositive MAX8 gel experienced a greater degree of cell death during encapsulation and delivery and the remaining viable cells were less prone to maintain their phenotype. As a result, MAX8 gel-cell constructs had fewer cells, of which a limited number were capable of laying down cartilage-specific ECM. PMID:22841922

Iterative design of peptide-based hydrogels and the effect of network electrostatics on primary chondrocyte behavior.

PubMed

Sinthuvanich, Chomdao; Haines-Butterick, Lisa A; Nagy, Katelyn J; Schneider, Joel P

2012-10-01

Iterative peptide design was used to generate two peptide-based hydrogels to study the effect of network electrostatics on primary chondrocyte behavior. MAX8 and HLT2 peptides have formal charge states of +7 and +5 per monomer, respectively. These peptides undergo triggered folding and self-assembly to afford hydrogel networks having similar rheological behavior and local network morphologies, yet different electrostatic character. Each gel can be used to directly encapsulate and syringe-deliver cells. The influence of network electrostatics on cell viability after encapsulation and delivery, extracellular matrix deposition, gene expression, and the bulk mechanical properties of the gel-cell constructs as a function of culture time was assessed. The less electropositive HLT2 gel provides a microenvironment more conducive to chondrocyte encapsulation, delivery, and phenotype maintenance. Cell viability was higher for this gel and although a moderate number of cells dedifferentiated to a fibroblast-like phenotype, many retained their chondrocytic behavior. As a result, gel-cell constructs prepared with HLT2, cultured under static in vitro conditions, contained more GAG and type II collagen resulting in mechanically superior constructs. Chondrocytes delivered in the more electropositive MAX8 gel experienced a greater degree of cell death during encapsulation and delivery and the remaining viable cells were less prone to maintain their phenotype. As a result, MAX8 gel-cell constructs had fewer cells, of which a limited number were capable of laying down cartilage-specific ECM. Published by Elsevier Ltd.

Quantification of In-Contact Probe-Sample Electrostatic Forces with Dynamic Atomic Force Microscopy.

PubMed

Balke, Nina; Jesse, Stephen; Carmichael, Ben; Okatan, M; Kravchenko, Ivan; Kalinin, Sergei; Tselev, Alexander

2016-12-13

Atomic Force Microscopy (AFM) methods utilizing resonant mechanical vibrations of cantilevers in contact with a sample surface have shown sensitivities as high as few picometers for detecting surface displacements. Such a high sensitivity is harnessed in several AFM imaging modes. Here, we demonstrate a cantilever-resonance-based method to quantify electrostatic forces on a probe in the probe-sample junction in the presence of a surface potential or when a bias voltage is applied to the AFM probe. We find that the electrostatic forces acting on the probe tip apex can produce signals equivalent to a few pm of surface displacement. In combination with modeling, the measurements of the force were used to access the strength of the electrical field at the probe tip apex in contact with a sample. We find an evidence that the electric field strength in the junction can reach ca. 1 V/nm at a bias voltage of a few volts and is limited by non-ideality of the tip-sample contact. This field is sufficiently strong to significantly influence material states and kinetic processes through charge injection, Maxwell stress, shifts of phase equilibria, and reduction of energy barriers for activated processes. Besides, the results provide a baseline for accounting for the effects of local electrostatic forces in electromechanical AFM measurements as well as offer additional means to probe ionic mobility and field-induced phenomena in solids. Copyright 2016 IOP Publishing Ltd.

Quantification of in-contact probe-sample electrostatic forces with dynamic atomic force microscopy

DOE PAGES

Balke, Nina Wisinger; Jesse, Stephen; Carmichael, Ben D.; ...

2017-01-04

Here, atomic force microscopy (AFM) methods utilizing resonant mechanical vibrations of cantilevers in contact with a sample surface have shown sensitivities as high as few picometers for detecting surface displacements. Such a high sensitivity is harnessed in several AFM imaging modes. Here, we demonstrate a cantilever-resonance-based method to quantify electrostatic forces on a probe in the probe-sample junction in the presence of a surface potential or when a bias voltage is applied to the AFM probe. We find that the electrostatic forces acting on the probe tip apex can produce signals equivalent to a few pm of surface displacement. Inmore » combination with modeling, the measurements of the force were used to access the strength of the electrical field at the probe tip apex in contact with a sample. We find an evidence that the electric field strength in the junction can reach ca. 1 V nm –1 at a bias voltage of a few volts and is limited by non-ideality of the tip-sample contact. This field is sufficiently strong to significantly influence material states and kinetic processes through charge injection, Maxwell stress, shifts of phase equilibria, and reduction of energy barriers for activated processes. Besides, the results provide a baseline for accounting for the effects of local electrostatic forces in electromechanical AFM measurements as well as offer additional means to probe ionic mobility and field-induced phenomena in solids.« less

Fluorine Gauche Effect Explained by Electrostatic Polarization Instead of Hyperconjugation: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study.

PubMed

Thacker, Joseph C R; Popelier, Paul L A

2018-02-08

We present an interacting quantum atoms (IQA) study of the gauche effect by comparing 1,2-difluoroethane, 1,2-dichloroethane, and three conformers of 1,2,3,4,5,6-hexafluorocyclohexane. In the 1,2-difluoroethane, the gauche effect is observed in that the gauche conformation is more stable than the anti, whereas in 1,2-dichloroethane the opposite is true. The analysis performed here is exhaustive and unbiased thanks to using the recently introduced relative energy gradient (REG) method [ Thacker , J. C. R. ; Popelier , P. L. A. Theor. Chem. Acc . 2017 , 136 , 86 ], as implemented in the in-house program ANANKE. We challenge the common explanation that hyperconjugation is responsible for the gauche stability in 1,2-difluoroethane and instead present electrostatics as the cause of gauche stability. Our explanation of the gauche effect is also is seen in other molecules displaying local gauche conformations, such as the recently synthesized "all-cis" hexafluorocyclohexane and its conformers where all the fluorine atoms are in the equatorial positions. Using our extension of the traditional IQA methodology that allows for the partitioning of electrostatic terms into polarization and charge transfer, we propose that the cause of gauche stability is 1,3 C···F electrostatic polarization interactions. In other words, if a number of fluorine atoms are aligned, then the stability due to polarization of nearby carbon atoms is increased.

Comparison of two sampling and culture systems for detection of Salmonella enterica in the environment of a large animal hospital.

PubMed

Ruple-Czerniak, A; Bolte, D S; Burgess, B A; Morley, P S

2014-07-01

Nosocomial salmonellosis is an important problem in veterinary hospitals that treat horses and other large animals. Detection and mitigation of outbreaks and prevention of healthcare-associated infections often require detection of Salmonella enterica in the hospital environment. To compare 2 previously published methods for detecting environmental contamination with S. enterica in a large animal veterinary teaching hospital. Hospital-based comparison of environmental sampling techniques. A total of 100 pairs of environmental samples were collected from stalls used to house large animal cases (horses, cows or New World camelids) that were confirmed to be shedding S. enterica by faecal culture. Stalls were cleaned and disinfected prior to sampling, and the same areas within each stall were sampled for the paired samples. One method of detection used sterile, premoistened sponges that were cultured using thioglycolate enrichment before plating on XLT-4 agar. The other method used electrostatic wipes that were cultured using buffered peptone water, tetrathionate and Rappaport-Vassiliadis R10 broths before plating on XLT-4 agar. Salmonella enterica was recovered from 14% of samples processed using the electrostatic wipe sampling and culture procedure, whereas S. enterica was recovered from only 4% of samples processed using the sponge sampling and culture procedure. There was test agreement for 85 pairs of culture-negative samples and 3 pairs of culture-positive samples. However, the remaining 12 pairs of samples with discordant results created significant disagreement between the 2 detection methods (P<0.01). Persistence of Salmonella in the environment of veterinary hospitals can occur even with rigorous cleaning and disinfection. Use of sensitive methods for detection of environmental contamination is critical when detecting and mitigating this problem in veterinary hospitals. These results suggest that the electrostatic wipe sampling and culture method was more sensitive than the sponge sampling and culture method. © 2013 EVJ Ltd.

Molecular Modeling of Lipid Aggregates: Theory and Application

NASA Astrophysics Data System (ADS)

Fenner, Joel Stewart

The ability of cell membranes to perform a wide variety of biological functions stems from the organization and composition of its molecular constituents. There are many engineering applications, such as liposome drug delivery carriers, whose functionality takes advantage of the structure to function relationship of lipid membranes. The fundamental understanding of the relationship between the thermodynamic behavior and structure of lipid membranes and the molecular properties of their lipid constituents is crucial to the successful design of lipid related applications. However, information about how the local microscopic composition of lipid membranes responds to the presence of proteins and nanomaterials is challenging given the intrinsic experimental and theoretical difficulties of studying such small-scale systems. The present work generalizes a self consistent mean field theory for the study of the thermodynamic and structural behavior of lipid bilayers as a function of its molecular composition and physicochemical environments. This novel molecular theory provides with the ability of performing systematic thermodynamic calculations at relatively low computational costs while considering a detailed molecular description of the system under study. The competition of all relevant molecular interactions, such as electrostatics, vdW and chemical equilibria, in the membrane system is described. The developed molecular theory is applied to study how the protonation state of pH-sensitive amphiphiles in a membrane system affects the membrane's morphology. The molecular theory results demonstrate that the protonation state of ionizable groups within amphiphilic membranes shows a highly complex non-monotonic dependence on bulk salt concentration and pH strength. This result suggests that information about the pKa of the molecules is not sufficient to predict the protonation state of the ionizable groups in the membrane system. The molecular theory is also applied to study how the presence of proteins or functionalized nanoparticles near a multicomponent membrane surface leads to changes in its local membrane composition. The results support an electrostatic dependent recruitment mechanism of oncogenic RhoA proteins to the cell membrane. Finally, the molecular theory results describe how nanoparticle functionality and/or membrane molecular composition can be tuned to enhance or suppress nanoparticle adsorption on to phospholipid membranes.

Local gate control in carbon nanotube quantum devices

NASA Astrophysics Data System (ADS)

Biercuk, Michael Jordan

This thesis presents transport measurements of carbon nanotube electronic devices operated in the quantum regime. Nanotubes are contacted by source and drain electrodes, and multiple lithographically-patterned electrostatic gates are aligned to each device. Transport measurements of device conductance or current as a function of local gate voltages reveal that local gates couple primarily to the proximal section of the nanotube, hence providing spatially localized control over carrier density along the nanotube length. Further, using several different techniques we are able to produce local depletion regions along the length of a tube. This phenomenon is explored in detail for different contact metals to the nanotube. We utilize local gating techniques to study multiple quantum dots in carbon nanotubes produced both by naturally occurring defects, and by the controlled application of voltages to depletion gates. We study double quantum dots in detail, where transport measurements reveal honeycomb charge stability diagrams. We extract values of energy-level spacings, capacitances, and interaction energies for this system, and demonstrate independent control over all relevant tunneling rates. We report rf-reflectometry measurements of gate-defined carbon nanotube quantum dots with integrated charge sensors. Aluminum rf-SETs are electrostatically coupled to carbon nanotube devices and detect single electron charging phenomena in the Coulomb blockade regime. Simultaneous correlated measurements of single electron charging are made using reflected rf power from the nanotube itself and from the rf-SET on microsecond time scales. We map charge stability diagrams for the nanotube quantum dot via charge sensing, observing Coulomb charging diamonds beyond the first order. Conductance measurements of carbon nanotubes containing gated local depletion regions exhibit plateaus as a function of gate voltage, spaced by approximately 1e2/h, the quantum of conductance for a single (non-degenerate) mode. Plateau structure is investigated as a function of bias voltage, temperature, and magnetic field. We speculate on the origin of this surprising quantization, which appears to lack band and spin degeneracy.

Dielectrophoretic behaviours of microdroplet sandwiched between LN substrates

PubMed Central

Chen, Lipin; Li, Shaobei; Fan, Bolin; Yan, Wenbo; Wang, Donghui; Shi, Lihong; Chen, Hongjian; Ban, Dechao; Sun, Shihao

2016-01-01

We demonstrate a sandwich configuration for microfluidic manipulation in LiNbO3 platform based on photovoltaic effect, and the behaviours of dielectric microdroplet under this sandwich configuration are investigated. It is found that the microdroplet can generate in the form of liquid bridge inside the LiNbO3-based sandwich structure under the governing dielectrophoretic force, and the dynamic process of microdroplet generation highly depends on the substrate combinations. Dynamic features found for different combinations are explained by the different electrostatic field distribution basing on the finite-element simulation results. Moreover, the electrostatic field required by the microdroplet generation is estimated through meniscus evolution and it is found in good agreement with the simulated electrostatic field inside the sandwich gap. Several kinds of microdroplet manipulations are attempted in this work. We suggest that the local dielectrophoretic force acting on the microdroplet depends on the distribution of the accumulated irradiation dosage. Without using any additional pumping or jetting actuator, the microdroplet can be step-moved, deformed or patterned by the inconsecutive dot-irradiation scheme, as well as elastically stretched out and back or smoothly guided in a designed pass by the consecutive line-irradiation scheme. PMID:27383027

On the Electrostatic Born-Infeld Equation with Extended Charges

NASA Astrophysics Data System (ADS)

Bonheure, Denis; d'Avenia, Pietro; Pomponio, Alessio

2016-09-01

In this paper, we deal with the electrostatic Born-Infeld equation -operatorname{div} (nablaφ/√{1-|nabla φ|^2} )= ρ quad{in} {R}^N, lim_{|x|to ∞} φ(x)= 0,. quad quad quad quad ({{BI}}) where {ρ} is an assigned extended charge density. We are interested in the existence and uniqueness of the potential {φ} and finiteness of the energy of the electrostatic field {-nabla φ}. We first relax the problem and treat it with the direct method of the Calculus of Variations for a broad class of charge densities. Assuming {ρ} is radially distributed, we recover the weak formulation of {({{BI}})} and the regularity of the solution of the Poisson equation (under the same smoothness assumptions). In the case of a locally bounded charge, we also recover the weak formulation without assuming any symmetry. The solution is even classical if {ρ} is smooth. Then we analyze the case where the density {ρ} is a superposition of point charges and discuss the results in (Kiessling, Commun Math Phys 314:509-523, 2012). Other models are discussed, as for instance a system arising from the coupling of the nonlinear Klein-Gordon equation with the Born-Infeld theory.

Electrodiffusion of lipids on membrane surfaces.

PubMed

Zhou, Y C

2012-05-28

Lateral translocation of lipids and proteins is a universal process on membrane surfaces. Local aggregation or organization of lipids and proteins can be induced when the random lateral motion is mediated by the electrostatic interactions and membrane curvature. Although the lateral diffusion rates of lipids on membranes of various compositions are measured and the electrostatic free energies of predetermined protein-membrane-lipid systems can be computed, the process of the aggregation and the evolution to the electrostatically favorable states remain largely undetermined. Here we propose an electrodiffusion model, based on the variational principle of the free energy functional, for the self-consistent lateral drift-diffusion of multiple species of charged lipids on membrane surfaces. Finite sizes of lipids are modeled to enforce the geometrical constraint of the lipid concentration on membrane surfaces. A surface finite element method is developed to appropriate the Laplace-Beltrami operators in the partial differential equations of the model. Our model properly describes the saturation of lipids on membrane surfaces, and correctly predicts that the MARCKS peptide can consistently sequester three multivalent phosphatidylinositol 4,5-bisphosphate lipids through its basic amino acid residues, regardless of a wide range of the percentage of monovalent phosphatidylserine in the membrane.

Stability of Electrons in the Virtual Cathode Region of an IEC

NASA Astrophysics Data System (ADS)

Kim, Hyng-Jin; Miley, George; Momota, Hiromu

2003-04-01

In the Inertial Electrostatic Confinement (IEC) device, electrons are confined inside a virtual anode that in turn confines ions. Prior stability studies [1, 2] have considered systems in which one species is electrostatically confined by the other, and either or both species are out of local thermal equilibrium. In the present research, electron stability in the virtual cathode region of an ion injected IEC is being studied. The ion density in an IEC is non-uniform due to the radial electrostatic potential, and increases toward the center region. The potential near the virtual cathode is assumed to have a parabolic shape and is determined assuming that the net space charge density is constant in that region. The corresponding ion distribution function is assumed to have the form f = C [sigma] (H W) /L^0.5 and the electron response is taken to be diabatic. Then using a variational principle after linearizing the hydrodynamic equations, stability properties of the electron layer are determined. Results will be presented as a function of injected ion/electron current ratios. 1. L. Chacon and D. C. Barnes, Phys. Plasma 7, 4774 (2000). 2. D. C. Barnes, L. Chacon, and J. M. Finn, Phys. Plasmas 9, 4448 (2002).

Developing hybrid approaches to predict pKa values of ionizable groups

PubMed Central

Witham, Shawn; Talley, Kemper; Wang, Lin; Zhang, Zhe; Sarkar, Subhra; Gao, Daquan; Yang, Wei

2011-01-01

Accurate predictions of pKa values of titratable groups require taking into account all relevant processes associated with the ionization/deionization. Frequently, however, the ionization does not involve significant structural changes and the dominating effects are purely electrostatic in origin allowing accurate predictions to be made based on the electrostatic energy difference between ionized and neutral forms alone using a static structure. On another hand, if the change of the charge state is accompanied by a structural reorganization of the target protein, then the relevant conformational changes have to be taken into account in the pKa calculations. Here we report a hybrid approach that first predicts the titratable groups, which ionization is expected to cause conformational changes, termed “problematic” residues, then applies a special protocol on them, while the rest of the pKa’s are predicted with rigid backbone approach as implemented in multi-conformation continuum electrostatics (MCCE) method. The backbone representative conformations for “problematic” groups are generated with either molecular dynamics simulations with charged and uncharged amino acid or with ab-initio local segment modeling. The corresponding ensembles are then used to calculate the pKa of the “problematic” residues and then the results are averaged. PMID:21744395

Electrodiffusion of lipids on membrane surfaces

NASA Astrophysics Data System (ADS)

Zhou, Y. C.

2012-05-01

Lateral translocation of lipids and proteins is a universal process on membrane surfaces. Local aggregation or organization of lipids and proteins can be induced when the random lateral motion is mediated by the electrostatic interactions and membrane curvature. Although the lateral diffusion rates of lipids on membranes of various compositions are measured and the electrostatic free energies of predetermined protein-membrane-lipid systems can be computed, the process of the aggregation and the evolution to the electrostatically favorable states remain largely undetermined. Here we propose an electrodiffusion model, based on the variational principle of the free energy functional, for the self-consistent lateral drift-diffusion of multiple species of charged lipids on membrane surfaces. Finite sizes of lipids are modeled to enforce the geometrical constraint of the lipid concentration on membrane surfaces. A surface finite element method is developed to appropriate the Laplace-Beltrami operators in the partial differential equations of the model. Our model properly describes the saturation of lipids on membrane surfaces, and correctly predicts that the MARCKS peptide can consistently sequester three multivalent phosphatidylinositol 4,5-bisphosphate lipids through its basic amino acid residues, regardless of a wide range of the percentage of monovalent phosphatidylserine in the membrane.

Electrostatic force microscopy as a broadly applicable method for characterizing pyroelectric materials.

PubMed

Martin-Olmos, Cristina; Stieg, Adam Z; Gimzewski, James K

2012-06-15

A general method based on the combination of electrostatic force microscopy with thermal cycling of the substrate holder is presented for direct, nanoscale characterization of the pyroelectric effect in a range of materials and sample configurations using commercial atomic force microscope systems. To provide an example of its broad applicability, the technique was applied to the examination of natural tourmaline gemstones. The method was validated using thermal cycles similar to those experienced in ambient conditions, where the induced pyroelectric response produced localized electrostatic surface charges whose magnitude demonstrated a correlation with the iron content and heat dissipation of each gemstone variety. In addition, the surface charge was shown to persist even at thermal equilibrium. This behavior is attributed to constant, stochastic cooling of the gemstone surface through turbulent contact with the surrounding air and indicates a potential utility for energy harvesting in applications including environmental sensors and personal electronics. In contrast to previously reported methods, ours has a capacity to carry out such precise nanoscale measurements with little or no restriction on the sample of interest, and represents a powerful new tool for the characterization of pyroelectric materials and devices.

Electrostatic force microscopy as a broadly applicable method for characterizing pyroelectric materials

NASA Astrophysics Data System (ADS)

Martin-Olmos, Cristina; Stieg, Adam Z.; Gimzewski, James K.

2012-06-01

A general method based on the combination of electrostatic force microscopy with thermal cycling of the substrate holder is presented for direct, nanoscale characterization of the pyroelectric effect in a range of materials and sample configurations using commercial atomic force microscope systems. To provide an example of its broad applicability, the technique was applied to the examination of natural tourmaline gemstones. The method was validated using thermal cycles similar to those experienced in ambient conditions, where the induced pyroelectric response produced localized electrostatic surface charges whose magnitude demonstrated a correlation with the iron content and heat dissipation of each gemstone variety. In addition, the surface charge was shown to persist even at thermal equilibrium. This behavior is attributed to constant, stochastic cooling of the gemstone surface through turbulent contact with the surrounding air and indicates a potential utility for energy harvesting in applications including environmental sensors and personal electronics. In contrast to previously reported methods, ours has a capacity to carry out such precise nanoscale measurements with little or no restriction on the sample of interest, and represents a powerful new tool for the characterization of pyroelectric materials and devices.

Dynamic free energy surfaces for sodium diffusion in type II silicon clathrates.

PubMed

Slingsby, J G; Rorrer, N A; Krishna, L; Toberer, E S; Koh, C A; Maupin, C M

2016-02-21

Earth abundant semiconducting type II Si clathrates have attracted attention as photovoltaic materials due to their wide band gaps. To realize the semiconducting properties of these materials, guest species that arise during the synthesis process must be completely evacuated from the host cage structure post synthesis. A common guest species utilized in the synthesis of Si clathrates is Na (metal), which templates the clathrate cage formation. Previous experimental investigations have identified that it is possible to evacuate Na from type II clathrates to an occupancy of less than 1 Na per unit cell. This work investigates the energetics, kinetics, and resulting mechanism of Na diffusion through type II Si clathrates by means of biased molecular dynamics and kinetic Monte Carlo simulations. Well-tempered metadynamics has been used to determine the potential of mean force for Na moving between clathrate cages, from which the thermodynamic preferences and transition barrier heights have been obtained. Kinetic Monte Carlo simulations based on the metadynamics results have identified the mechanism of Na diffusion in type II Si clathrates. The overall mechanism consists of a coupled diffusive process linked via electrostatic guest-guest interactions. The large occupied hexakaidechedral cages initially empty their Na guests to adjacent empty large cages, thereby changing the local electrostatic environment around the occupied small pentagonal dodecahedral cages and increasing the probability of Na guests to leave the small cages. This coupled process continues through the cross-over point that is identified as the point where large and small cages are equally occupied by Na guests. Further Na removal results in the majority of guests residing in the large cages as opposed to the small cages, in agreement with experiments, and ultimately a Na free structure.

The formation of relativistic plasma structures and their potential role in the generation of cosmic ray electrons

NASA Astrophysics Data System (ADS)

Dieckmann, M. E.

2008-11-01

Recent particle-in-cell (PIC) simulation studies have addressed particle acceleration and magnetic field generation in relativistic astrophysical flows by plasma phase space structures. We discuss the astrophysical environments such as the jets of compact objects, and we give an overview of the global PIC simulations of shocks. These reveal several types of phase space structures, which are relevant for the energy dissipation. These structures are typically coupled in shocks, but we choose to consider them here in an isolated form. Three structures are reviewed. (1) Simulations of interpenetrating or colliding plasma clouds can trigger filamentation instabilities, while simulations of thermally anisotropic plasmas observe the Weibel instability. Both transform a spatially uniform plasma into current filaments. These filament structures cause the growth of the magnetic fields. (2) The development of a modified two-stream instability is discussed. It saturates first by the formation of electron phase space holes. The relativistic electron clouds modulate the ion beam and a secondary, spatially localized electrostatic instability grows, which saturates by forming a relativistic ion phase space hole. It accelerates electrons to ultra-relativistic speeds. (3) A simulation is also revised, in which two clouds of an electron-ion plasma collide at the speed 0.9c. The inequal densities of both clouds and a magnetic field that is oblique to the collision velocity vector result in waves with a mixed electrostatic and electromagnetic polarity. The waves give rise to growing corkscrew distributions in the electrons and ions that establish an equipartition between the electron, the ion and the magnetic energy. The filament-, phase space hole- and corkscrew structures are discussed with respect to electron acceleration and magnetic field generation.

An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches

DOE PAGES

Huang, Jing; Mei, Ye; König, Gerhard; ...

2017-01-24

Here in this work, we report two polarizable molecular mechanics (polMM) force field models for estimating the polarization energy in hybrid quantum mechanical molecular mechanical (QM/MM) calculations. These two models, named the potential of atomic charges (PAC) and potential of atomic dipoles (PAD), are formulated from the ab initio quantum mechanical (QM) response kernels for the prediction of the QM density response to an external molecular mechanical (MM) environment (as described by external point charges). The PAC model is similar to fluctuating charge (FQ) models because the energy depends on external electrostatic potential values at QM atomic sites; the PADmore » energy depends on external electrostatic field values at QM atomic sites, resembling induced dipole (ID) models. To demonstrate their uses, we apply the PAC and PAD models to 12 small molecules, which are solvated by TIP3P water. The PAC model reproduces the QM/MM polarization energy with a R 2 value of 0.71 for aniline (in 10,000 TIP3P water configurations) and 0.87 or higher for other eleven solute molecules, while the PAD model has a much better performance with R 2 values of 0.98 or higher. The PAC model reproduces reference QM/MM hydration free energies for 12 solute molecules with a RMSD of 0.59 kcal/mol. The PAD model is even more accurate, with a much smaller RMSD of 0.12 kcal/mol, with respect to the reference. Lastly, this suggests that polarization effects, including both local charge distortion and intramolecular charge transfer, can be well captured by induced dipole type models with proper parametrization.« less

An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.

PubMed

Huang, Jing; Mei, Ye; König, Gerhard; Simmonett, Andrew C; Pickard, Frank C; Wu, Qin; Wang, Lee-Ping; MacKerell, Alexander D; Brooks, Bernard R; Shao, Yihan

2017-02-14

In this work, we report two polarizable molecular mechanics (polMM) force field models for estimating the polarization energy in hybrid quantum mechanical molecular mechanical (QM/MM) calculations. These two models, named the potential of atomic charges (PAC) and potential of atomic dipoles (PAD), are formulated from the ab initio quantum mechanical (QM) response kernels for the prediction of the QM density response to an external molecular mechanical (MM) environment (as described by external point charges). The PAC model is similar to fluctuating charge (FQ) models because the energy depends on external electrostatic potential values at QM atomic sites; the PAD energy depends on external electrostatic field values at QM atomic sites, resembling induced dipole (ID) models. To demonstrate their uses, we apply the PAC and PAD models to 12 small molecules, which are solvated by TIP3P water. The PAC model reproduces the QM/MM polarization energy with a R 2 value of 0.71 for aniline (in 10,000 TIP3P water configurations) and 0.87 or higher for other 11 solute molecules, while the PAD model has a much better performance with R 2 values of 0.98 or higher. The PAC model reproduces reference QM/MM hydration free energies for 12 solute molecules with a RMSD of 0.59 kcal/mol. The PAD model is even more accurate, with a much smaller RMSD of 0.12 kcal/mol, with respect to the reference. This suggests that polarization effects, including both local charge distortion and intramolecular charge transfer, can be well captured by induced dipole type models with proper parametrization.

An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches

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

Huang, Jing; Mei, Ye; König, Gerhard

Here in this work, we report two polarizable molecular mechanics (polMM) force field models for estimating the polarization energy in hybrid quantum mechanical molecular mechanical (QM/MM) calculations. These two models, named the potential of atomic charges (PAC) and potential of atomic dipoles (PAD), are formulated from the ab initio quantum mechanical (QM) response kernels for the prediction of the QM density response to an external molecular mechanical (MM) environment (as described by external point charges). The PAC model is similar to fluctuating charge (FQ) models because the energy depends on external electrostatic potential values at QM atomic sites; the PADmore » energy depends on external electrostatic field values at QM atomic sites, resembling induced dipole (ID) models. To demonstrate their uses, we apply the PAC and PAD models to 12 small molecules, which are solvated by TIP3P water. The PAC model reproduces the QM/MM polarization energy with a R 2 value of 0.71 for aniline (in 10,000 TIP3P water configurations) and 0.87 or higher for other eleven solute molecules, while the PAD model has a much better performance with R 2 values of 0.98 or higher. The PAC model reproduces reference QM/MM hydration free energies for 12 solute molecules with a RMSD of 0.59 kcal/mol. The PAD model is even more accurate, with a much smaller RMSD of 0.12 kcal/mol, with respect to the reference. Lastly, this suggests that polarization effects, including both local charge distortion and intramolecular charge transfer, can be well captured by induced dipole type models with proper parametrization.« less

Electrostatic sensors for SPIDER experiment: Design, manufacture of prototypes, and first tests

NASA Astrophysics Data System (ADS)

Brombin, M.; Spolaore, M.; Serianni, G.; Barzon, A.; Franchin, L.; Pasqualotto, R.; Pomaro, N.; Schiesko, L.; Taliercio, C.; Trevisan, L.

2014-02-01

A system of electrostatic sensors has been designed for the SPIDER (Source for the production of Ions of Deuterium Extracted from RF plasma) experiment, prototype RF source of the ITER NBI (neutral beam injection). A prototype of the sensor system was manufactured and tested at the BATMAN (BAvarian Test MAchine for Negative ions) facility, where the plasma environment is similar to that of SPIDER. Different aspects concerning the mechanical manufacturing and the signal conditioning are presented, among them the RF compensation adopted to reduce the RF effects which could lead to overestimated values of the electron temperature. The first commissioning tests provided ion saturation current values in the range assumed for the design, so the deduced plasma density estimate is consistent with the expected values.

Engineering Ultra-Low Work Function of Graphene.

PubMed

Yuan, Hongyuan; Chang, Shuai; Bargatin, Igor; Wang, Ning C; Riley, Daniel C; Wang, Haotian; Schwede, Jared W; Provine, J; Pop, Eric; Shen, Zhi-Xun; Pianetta, Piero A; Melosh, Nicholas A; Howe, Roger T

2015-10-14

Low work function materials are critical for energy conversion and electron emission applications. Here, we demonstrate for the first time that an ultralow work function graphene is achieved by combining electrostatic gating with a Cs/O surface coating. A simple device is built from large-area monolayer graphene grown by chemical vapor deposition, transferred onto 20 nm HfO2 on Si, enabling high electric fields capacitive charge accumulation in the graphene. We first observed over 0.7 eV work function change due to electrostatic gating as measured by scanning Kelvin probe force microscopy and confirmed by conductivity measurements. The deposition of Cs/O further reduced the work function, as measured by photoemission in an ultrahigh vacuum environment, which reaches nearly 1 eV, the lowest reported to date for a conductive, nondiamond material.

The Four Lives of a Nuclear Accelerator

NASA Astrophysics Data System (ADS)

Wiescher, Michael

2017-06-01

Electrostatic accelerators have emerged as a major tool in research and industry in the second half of the twentieth century. In particular in low energy nuclear physics they have been essential for addressing a number of critical research questions from nuclear structure to nuclear astrophysics. This article describes this development on the example of a single machine which has been used for nearly sixty years at the forefront of scientific research in nuclear physics. The article summarizes the concept of electrostatic accelerators and outlines how this accelerator developed from a bare support function to an independent research tool that has been utilized in different research environments and institutions and now looks forward to a new life as part of the experiment CASPAR at the 4,850" level of the Sanford Underground Research Facility.

Electrostatic sensors for SPIDER experiment: design, manufacture of prototypes, and first tests.

PubMed

Brombin, M; Spolaore, M; Serianni, G; Barzon, A; Franchin, L; Pasqualotto, R; Pomaro, N; Schiesko, L; Taliercio, C; Trevisan, L

2014-02-01

A system of electrostatic sensors has been designed for the SPIDER (Source for the production of Ions of Deuterium Extracted from RF plasma) experiment, prototype RF source of the ITER NBI (neutral beam injection). A prototype of the sensor system was manufactured and tested at the BATMAN (BAvarian Test MAchine for Negative ions) facility, where the plasma environment is similar to that of SPIDER. Different aspects concerning the mechanical manufacturing and the signal conditioning are presented, among them the RF compensation adopted to reduce the RF effects which could lead to overestimated values of the electron temperature. The first commissioning tests provided ion saturation current values in the range assumed for the design, so the deduced plasma density estimate is consistent with the expected values.

Simulation of external and internal electrostatic discharges at the spacecraft system test level

NASA Technical Reports Server (NTRS)

Whittlesey, A.; Leung, P.

1984-01-01

Environmental test activities concerned with space plasma-caused charging and discharing phenomena are discussed. It is pointed out that the origin of such an electrostatic discharge (ESD) is charging of spacecraft dielectrics by an energetic plasma in geosynchronous orbit, Jupiter's magnetosphere, or other similar space environments. In dealing with environmental testing problems, it is necessary to define the location and magnitude of any ESD's in preparation for a subsequent simulation of the given conditions. Questions of external and internal charging are discussed separately. The environmental hazard from an external discharge can be assessed by viewing the dielectric surface as one side of a parallel plate capacitor. In the case of internal charging, the level of environmental concern depends on the higher energy spectrum of the ambient electrons.

Electrostatic sensors for SPIDER experiment: Design, manufacture of prototypes, and first tests

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

Brombin, M., E-mail: matteo.brombin@igi.cnr.it; Spolaore, M.; Serianni, G.

2014-02-15

A system of electrostatic sensors has been designed for the SPIDER (Source for the production of Ions of Deuterium Extracted from RF plasma) experiment, prototype RF source of the ITER NBI (neutral beam injection). A prototype of the sensor system was manufactured and tested at the BATMAN (BAvarian Test MAchine for Negative ions) facility, where the plasma environment is similar to that of SPIDER. Different aspects concerning the mechanical manufacturing and the signal conditioning are presented, among them the RF compensation adopted to reduce the RF effects which could lead to overestimated values of the electron temperature. The first commissioningmore » tests provided ion saturation current values in the range assumed for the design, so the deduced plasma density estimate is consistent with the expected values.« less

The effect of environmental plasma interactions on the performance of the solar sail system

NASA Technical Reports Server (NTRS)

Douglas, M.; Laquey, R.; Deforest, S. E.

1977-01-01

Interaction between the solar sail and the natural plasma environment were examined for deleterious impacts upon the operation of the sail and its associated payload. Electrostatic charging of the sail in the solar wind and in near earth environment were examined. Deployment problems were studied. An analysis of electromechanical oscillations coupling the sail to the natural plasma was performed. As a result of these studies, it was concluded that none of these effects will have a significant negative impact upon the sail operation. The natural environment will be significantly perturbed and this will preclude measurements of electric and magnetic fields from an attached payload.

Testing of solar cell covers and encapsulants conducted in a simulated space environment

NASA Technical Reports Server (NTRS)

Russell, D. A.

1981-01-01

The materials included in the evaluation were 0211 micro-sheet, FEP-A used as a cover and as an adhesive, DC 93-500 adhesive, PFA "hard coat" used as a cover, GE 615/UV-24 used as a cover, GR 650 used as a cover, and electrostatically bonded 7070 glass. The test environments were 1 MeV electron irradiation interspersed with thermal cycling, 0.5 MeV proton irradiation interspersed with thermal cycling and UV exposure interspersed with thermal cycling. Summary data is given describing the response of the test materials both visually and electrically to the three different environments.

Synthesis of the RGO/Al2O3 core-shell nanocomposite flakes and characterization of their unique electrostatic properties using zeta potential measurements

NASA Astrophysics Data System (ADS)

Jastrzębska, A. M.; Karcz, J.; Letmanowski, R.; Zabost, D.; Ciecierska, E.; Zdunek, J.; Karwowska, E.; Siekierski, M.; Olszyna, A.; Kunicki, A.

2016-01-01

The aim of this study was to describe the influence of the modification of electrostatic properties of RGO/Al2O3 core-shell nanocomposite flakes. The amount of crystalline form of aluminum oxide was very small. It existed mostly in amorphous phase in the form of covalently bonded to GO surface. The morphological, structural and physicochemical investigations results showed that spherical Al2O3 nanoparticles (ca. 41 nm) in gamma phase completely covered the surface of curly-shaped RGO flakes and acted as a spreader between individual flakes. The high BET specific surface area of the analyzed composite (119.71 m2/g) together with very low open porosity (0.479 cm3/g) indicated that RGO/Al2O3 nanocomposite flakes showed low tendency to agglomeration. The zeta potential curves obtained for RGO/Al2O3 core-shell nanocomposite flakes were differing from curves obtained for GO and Al2O3 suspensions in distilled water and neutral environment. The specific electrostatic properties of the core-shell system of RGO/Al2O3 flakes had an influence on its surface charge (zeta potential) which was measured by applying an external electric field. The FTIR and Raman investigations results also confirmed that the Cdbnd O species were not taking part in the surface amphoteric reactions resulting in the formation of electrostatic surface charge.

Separation of non-ferrous metals from ASR by corona electrostatic separation

NASA Astrophysics Data System (ADS)

Kim, Yang-soo; Choi, Jin-Young; Jeon, Ho-Seok; Han, Oh-Hyung; Park, Chul-Hyun

2016-04-01

Automotive shredder residue (ASR), the residual fraction of approximate 25% obtained after dismantling and shredding from waste car, consists of polymers (plastics and rubber), metals (ferrous and non-ferrous), wood, glass and fluff (textile and fiber). ASR cannot be effectively separated due to its heterogeneous materials and coated or laminated complexes and then largely deposited in land-fill sites as waste. Thus reducing a pollutant release before disposal, techniques that can improve the liberation of coated (or laminated) complexes and the recovery of valuable metals from the shredder residue are needed. ASR may be separated by a series of physical processing operations such as comminution, air, magnetic and electrostatic separations. The work deals with the characterization of the shredder residue coming from an industrial plant in korea and focuses on estimating the optimal conditions of corona electrostatic separation for improving the separation efficiency of valuable non-ferrous metals such as aluminum, copper and etc. From the results of test, the maximum separation achievable for non-ferrous metals using a corona electrostatic separation has been shown to be recovery of 92.5% at a grade of 75.8%. The recommended values of the process variables, particle size, electrode potential, drum speed, splitter position and relative humidity are -6mm, 50 kV, 35rpm, 20° and less 40%, respectively. Acknowledgments This study was supported by the R&D Center for Valuable Recycling (Global-Top R&BD Program) of the Ministry of Environment. (Project No. GT-11-C-01-170-0)

Physics Learning with a Computer Algebra System: Towards a Learning Environment That Promotes Enhanced Problem Representations.

ERIC Educational Resources Information Center

Savelsbergh, Elwin R.; Ferguson-Hessler, Monica G. M.; de Jong, Ton

An approach to teaching problem-solving based on using the computer software Mathematica is applied to the study of electrostatics and is compared with the normal approach to the module. Learning outcomes for both approaches were not significantly different. The experimental course successfully addressed a number of misconceptions. Students in the…

Study of Ion Beam Forming Process in Electric Thruster Using 3D FEM Simulation

NASA Astrophysics Data System (ADS)

Huang, Tao; Jin, Xiaolin; Hu, Quan; Li, Bin; Yang, Zhonghai

2015-11-01

There are two algorithms to simulate the process of ion beam forming in electric thruster. The one is electrostatic steady state algorithm. Firstly, an assumptive surface, which is enough far from the accelerator grids, launches the ion beam. Then the current density is calculated by theory formula. Secondly these particles are advanced one by one according to the equations of the motions of ions until they are out of the computational region. Thirdly, the electrostatic potential is recalculated and updated by solving Poisson Equation. At the end, the convergence is tested to determine whether the calculation should continue. The entire process will be repeated until the convergence is reached. Another one is time-depended PIC algorithm. In a global time step, we assumed that some new particles would be produced in the simulation domain and its distribution of position and velocity were certain. All of the particles that are still in the system will be advanced every local time steps. Typically, we set the local time step low enough so that the particle needs to be advanced about five times to move the distance of the edge of the element in which the particle is located.

Field-aligned electrostatic potential differences on the Martian night side

NASA Astrophysics Data System (ADS)

Lillis, Rob; Collinson, Glyn; Mitchell, David

2017-04-01

Field-aligned electrostatic potential differences on the Martian night side above 170 km can be inferred with the aid of a kinetic electron transport model and in a statistical sense, by energy-dependent angular shifts in electron loss cones measured in Mars orbit. Potentials between 170 km and 400 km derived from pitch angle distributions measured by the Mars Global Surveyor (MGS) Magnetometer/ Electron Reflectometer experiment (MAG/ER) at 2 a.m. local time are typically small (-10 V to 10 V) but can reach magnitudes of >100 V. Geographically, the strongest negative potential differences (with mean values up to -50 V) are preferentially observed at the boundaries between open and closed strong magnetic field regions, while positive potential differences are preferentially observed further from open field lines. These characteristics may reflect current systems closing at high altitude through cross-tail currents and at low altitude in the conducting night side ionosphere. We will present a synthesis of potentials derived from pitch angle distributions measured by both MGS MAG/ER as mentioned above, and by the MAVEN Solar Wind Electron Analyzer (SWEA) collected at a range of local times and altitudes.

Immobilization of magnetic nanoparticles onto conductive surfaces modified by diazonium chemistry.

PubMed

Ktari, Nadia; Quinson, Jonathan; Teste, Bruno; Siaugue, Jean-Michel; Kanoufi, Frédéric; Combellas, Catherine

2012-08-28

Core-shell γ-Fe(2)O(3)@SiO(2) nanoparticles (NPs) substituted by PEG and NH(2) groups may be immobilized on metal surfaces (glassy carbon or gold) substituted by 4-carboxyphenyl groups through electrostatic interactions. Such immobilization is evidenced by (i) IRRAS owing to the Si-O band, (ii) SEM images, which show that the surface coverage by the NPs is nearly 100%, and (iii) the NPs film thickness measured by ellipsometry or AFM, which corresponds to about one NPs monolayer. Such NPs film is permeable to redox probes, which allows us to propose electrochemical methods based on direct or local measurements as a way to inspect the NPs assembly steps through their ability to alter mass and charge transfer. This process also applies to patterned polystyrene surfaces, and selective immobilization of NPs substituted by amino groups was carried out onto submillimeter patterns obtained by local oxidation. Biological applications are then expected for hyperthermia activation of the NPs to trigger cellular death. Finally, some tests were performed to further derivatize the immobilized NPs onto surfaces through either a covalent bond or electrostatic interactions. Future work will be dedicated to the recovery of such Janus NPs from the substrate surface.

Generation of patterned cell co-cultures in silicone tubing using a microelectrode technique and electrostatic assembly.

PubMed

Kaji, Hirokazu; Sekine, Soichiro; Hashimoto, Masahiko; Kawashima, Takeaki; Nishizawa, Matsuhiko

2007-01-01

We report a method for producing patterned cell adhesion inside silicone tubing. A platinum needle microelectrode was inserted through the wall of the tubing and an oxidizing agent electrochemically generated at the inserted electrode. This agent caused local detachment of the anti-biofouling heparin layer from the inner surface of the tubing. The cell-adhesive protein fibronectin selectively adsorbed onto the newly exposed surface, making it possible to initiate a localized cell culture. The electrode could be readily set in place without breaking the tubular structure and, importantly, almost no culture solution leaked from the electrode insertion site after the electrode was removed. Ionic adsorption of poly-L-lysine at the tubular region retaining a heparin coating was used to switch the heparin surface from cell-repellent to cell-adhesive, thereby facilitating the adhesion of a second cell type. The combination of the electrode-based technique with electrostatic deposition enabled the formation of patterned co-cultures within the semi-closed tubular structure. The controlled co-cultures inside the elastic tubing should be of value for cell-cell interaction studies following application of chemical or mechanical stimuli and for tissue engineering-based bioreactors.

Self-consistent electrostatic potential due to trapped plasma in the magnetosphere

NASA Technical Reports Server (NTRS)

Miller, Ronald H.; Khazanov, George V.

1993-01-01

A steady state solution for the self-consistent electrostatic potential due to a plasma confined in a magnetic flux tube is considered. A steady state distribution function is constructed for the trapped particles from the constants of the motion, in the absence of waves and collisions. Using Liouville's theorem, the particle density along the geomagnetic field is determined and found to depend on the local magnetic field, self-consistent electric potential, and the equatorial plasma distribution function. A hot anisotropic magnetospheric plasma in steady state is modeled by a bi-Maxwellian at the equator. The self-consistent electric potential along the magnetic field is calculated assuming quasineutrality, and the potential drop is found to be approximately equal to the average kinetic energy of the equatorially trapped plasma. The potential is compared with that obtained by Alfven and Faelthammar (1963).

Triboelectric Charging in Simulated Mars Environment

NASA Technical Reports Server (NTRS)

Lee, R.; Barile, R.

1999-01-01

Triboelectric charging of nonconducting materials followed by sudden electrostatic discharge (ESD) can damage electronic equipment and become ignition hazard to combustible materials. Mars atmosphere has near zero humidity and therefore natural charge bleeding to surroundings is anticipated to be limited. Potential mitigation of ESD problems has been conjectured based upon strong extraterrestrial radiation on Mars compared to earth. A hypothesis was formulated that ESD problem is less significant in simulated Mars condition since strong radiation and presence of argon will generate an ionized environment; this will be conducive to rapid bleeding of static charge into the surroundings.

Environmentally friendly power generator based on moving liquid dielectric and double layer effect

PubMed Central

Huynh, D. H.; Nguyen, T. C.; Nguyen, P. D.; Abeyrathne, C. D.; Hossain, Md. S.; Evans, R.; Skafidas, E.

2016-01-01

An electrostatic power generator converts mechanical energy to electrical energy by utilising the principle of variable capacitance. This change in capacitance is usually achieved by varying the gap or overlap between two parallel metallic plates. This paper proposes a novel electrostatic micro power generator where the change in capacitance is achieved by the movement of an aqueous solution of NaCl. A significant change in capacitance is achieved due to the higher than air dielectric constant of water and the Helmholtz double layer capacitor formed by ion separation at the electrode interfaces. The proposed device has significant advantages over traditional electrostatic devices which include low bias voltage and low mechanical frequency of operation. This is critical if the proposed device is to have utility in harvesting power from the environment. A figure of merit exceeding 10000(108μW)/(mm2HzV2) which is two orders of magnitude greater than previous devices, is demonstrated for a prototype operating at a bias voltage of 1.2 V and a droplet frequency of 6 Hz. Concepts are presented for large scale power harvesting. PMID:27255577

Experimental study of a variable-capacitance micromotor with electrostatic suspension

NASA Astrophysics Data System (ADS)

Han, F. T.; Wu, Q. P.; Wang, L.

2010-11-01

A variable-capacitance micromotor where the rotor is supported electrostatically in five degrees of freedom was designed, fabricated and tested in order to study the behavior of this electrostatic motor. The micromachined device is based on a glass/silicon/glass stack bonding structure, fabricated by bulk micromachining and initially operated in atmospheric environment. The analytical torque model is obtained by calculating the capacitances between different stator electrodes and the rotor. Capacitance values in the order of 10-13 pF and torque values in the order of 10-10 N m have been calculated from the motor geometry and attainable drive voltage. A dynamic model of the motor is proposed by further estimating the air-film damping effect in an effort to explain the experimental rotation measurements. Experimental results of starting voltage, continuous operation, switching response and electric bearing of the micromotor are presented and discussed. Preliminary measurements indicate that a rotor rotating speed of 73.3 r min-1 can be achieved at a drive voltage of 28.3 V, equivalent to a theoretical motive torque of 517 pN m. Starting voltage results obtained from experimental measurement are in agreement with the developed dynamic model.

Proton conduction within the reaction centers of Rhodobacter capsulatus: the electrostatic role of the protein.

PubMed

Maróti, P; Hanson, D K; Baciou, L; Schiffer, M; Sebban, P

1994-06-07

Light-induced charge separation in the photosynthetic reaction center results in delivery of two electrons and two protons to the terminal quinone acceptor QB. In this paper, we have used flash-induced absorbance spectroscopy to study three strains that share identical amino acid sequences in the QB binding site, all of which lack the protonatable amino acids Glu-L212 and Asp-L213. These strains are the photosynthetically incompetent site-specific mutant Glu-L212/Asp-L213-->Ala-L212/Ala-L213 and two different photocompetent derivatives that carry both alanine substitutions and an intergenic suppressor mutation located far from QB (class 3 strain, Ala-Ala + Arg-M231-->Leu; class 4 strain, Ala-Ala + Asn-M43-->Asp). At pH 8 in the double mutant, we observe a concomitant decrease of nearly 4 orders of magnitude in the rate constants of second electron and proton transfer to QB compared to the wild type. Surprisingly, these rates are increased to about the same extent in both types of suppressor strains but remain > 2 orders of magnitude smaller than those of the wild type. In the double mutant, at pH 8, the loss of Asp-L213 and Glu-L212 leads to a substantial stabilization (> or = 60 meV) of the semiquinone energy level. Both types of compensatory mutations partially restore, to nearly the same level, the original free energy difference for electron transfer from primary quinone QA to QB. The pH dependence of the electron and proton transfer processes in the double-mutant and the suppressor strains suggests that when reaction centers of the double mutant are shifted to lower pH (1.5-2 units), they function like those of the suppressor strains at physiological pH. Our data suggest that the main effect of the compensatory mutations is to partially restore the negative electrostatic environment of QB and to increase an apparent "functional" pK of the system for efficient proton transfer to the active site. This emphasizes the role of the protein in tuning the electrostatic environment of its cofactors and highlights the possible long-range electrostatic effects.

A theoretical investigation into the strength of N-NO2 bonds, ring strain and electrostatic potential upon formation of intermolecular H-bonds between HF and the nitro group in nitrogen heterocyclic rings C n H2n N-NO2 (n = 2-5), RDX and HMX.

PubMed

Wang, Bao-Guo; Ren, Fu-de; Shi, Wen-Jing

2015-11-01

Changes in N-NO2 bond strength, ring strain energy and electrostatic potential upon formation of intermolecular H-bonds between HF and the nitro group in nitrogen heterocyclic rings C n H2n N-NO2 (n = 2-5), RDX and HMX were investigated using DFT-B3LYP and MP2(full) methods with the 6-311++G(2df,2p) and aug-cc-pVTZ basis sets. Analysis of electron density shifts was also carried out. The results indicate that H-bonding energy correlates well with the increment of ring strain energy. Upon complex formation, the strength of the N-NO2 trigger-bond is enhanced, suggesting reduced sensitivity, while judged by the increased ring strain energy, sensitivity is increased. However, some features of the molecular surface electrostatic potential, such as a local maximum above the N-NO2 bond and ring, σ + (2) and electrostatic balance parameter ν, remain essentially unchanged upon complex formation, and only a small change in the impact sensitivity h 50 is suggested. It is not sufficient to determine sensitivity solely on the basis of trigger bond or ring strain; as a global feature of a molecule, the molecular surface electrostatic potential is available to help judge the change of sensitivity in H-bonded complexes. Graphical Abstract The strengthened N-NO2 bond suggests reduced sensitivity, while it is reverse by theincreased ring strain energy upon the complex formation. However, the molecular surfaceelectrostatic potential (V S) shows the little change of h 50. The V S should be taken into accountin the analysis of explosive sensitivity in the H-bonded complex.

PCE: web tools to compute protein continuum electrostatics

PubMed Central

Miteva, Maria A.; Tufféry, Pierre; Villoutreix, Bruno O.

2005-01-01

PCE (protein continuum electrostatics) is an online service for protein electrostatic computations presently based on the MEAD (macroscopic electrostatics with atomic detail) package initially developed by D. Bashford [(2004) Front Biosci., 9, 1082–1099]. This computer method uses a macroscopic electrostatic model for the calculation of protein electrostatic properties, such as pKa values of titratable groups and electrostatic potentials. The MEAD package generates electrostatic energies via finite difference solution to the Poisson–Boltzmann equation. Users submit a PDB file and PCE returns potentials and pKa values as well as color (static or animated) figures displaying electrostatic potentials mapped on the molecular surface. This service is intended to facilitate electrostatics analyses of proteins and thereby broaden the accessibility to continuum electrostatics to the biological community. PCE can be accessed at . PMID:15980492

The effect of surface functionality on cellular trafficking of dendrimers.

PubMed

Perumal, Omathanu P; Inapagolla, Rajyalakshmi; Kannan, Sujatha; Kannan, Rangaramanujam M

2008-01-01

Dendrimers are an emerging group of nanostructured, polymeric biomaterials that have potential as non-viral vehicles for delivering drugs and genetic material to intracellular targets. They have a high charge density with tunable surface functional groups, which can alter the local environment and influence cellular interactions. This can have a significant impact on the intracellular trafficking of dendrimer-based nanodevices. With the help of flow cytometry, fluorescence microscopy, and by using specific inhibitors, the influence of surface functionality on their uptake in A549 lung epithelial cells, and subsequent intracellular distribution was investigated. In this paper, we have shown that even though all the dendrimers are taken up by fluid-phase endocytosis, significant differences in uptake mechanisms exist. Anionic dendrimers appear to be mainly taken up by caveolae mediated endocytosis in A549 lung epithelial cells, while cationic and neutral dendrimers appear to be taken in by a non-clathrin, non-caveolae mediated mechanism that may be by electrostatic interactions or other non-specific fluid-phase endocytosis. These findings open up new possibilities of targeting therapeutic agents to specific cell organelles based on surface charge.

Luminescence Spectroscopy and Crystal Field Simulations of Europium Propylenediphosphonate EuH[O 3P(CH 2) 3PO 3] and Europium Glutarate [Eu(H 2O)] 2[O 2C(CH 2) 3CO 2] 3·4H 2O

NASA Astrophysics Data System (ADS)

Serpaggi, F.; Férey, G.; Antic-Fidancev, E.

1999-12-01

The results of investigations on the photoluminescence of two europium hybrid compounds, EuH[O3P(CH2)3PO3] (Eu[diph]) and [Eu(H2O)]2[O2C(CH2)3CO2]3·4H2O (Eu[glut]), are presented. In both compounds one local environment is found for the rare earth (Re) ion and the symmetry of the Re polyhedron is low (Cs) as evidenced by the Eu3+ luminescence studies. The electrostatic crystal field (cf) parameters of the 7F multiplet are obtained by the application of the phenomenological cf theory. The simulations using C2v symmetry for the rare earth ion give good agreement between the calculated and the experimental 7F0-4 energy level schemes. The observed optical data are discussed in relation to the crystal structure of the compounds.

Functional Properties at Domain Walls in BiFeO3: Electrical, Magnetic, and Structural investigations

NASA Astrophysics Data System (ADS)

He, Qing; Yang, C.-H.; Yu, P.; Gajek, M.; Seidel, J.; Ramesh, R.; Wang, F.; Chu, Y.-H.; Martin, L. W.; Spaldin, N.; Rother, A.

2009-03-01

BiFeO3 (BFO) is a widely studied robust ferroelectric, antiferromagnetic multiferroic. Conducting-atomic force microscopy studies reveal the presence of enhanced conductivity at certain types of domain walls in BFO. We have completed detailed TEM studies of the physical structure at these domain walls as well as in-depth DFT calculations of the evolution of electronic structure at these domain walls. These studies reveal two major contributions to the observed conduction: the formation of an electrostatic potential at the domain walls as well as a structurally-driven change in the electronic structure (i.e., a lower band gap locally) at the domain walls. We will discuss the use of optical characterization techniques as a way of probing this change in electronic structure at domain walls as well as detailed IV characterization both in atmospheric and UHV environments. Finally, the evolution of magnetism at these domain walls has been studied through the use of photoemission measurements. Initial findings point to a significant change in the magnetic order at these domain walls in BFO.

Phosphoryl Transfer Reaction in RNA in Alkaline Conditions.

PubMed

Bertran, Joan; Oliva, Antoni; Branchadell, Vicenç; Acosta-Silva, Carles

2018-06-25

In this work we have studied the phosphoryl transfer reaction in RNA in alkaline conditions by theoretically exploring the influence of several solvents. The calculations have been carried out using the M06-2X functional while the solvents are taken as a continuum using the SMD method. The main results are that the O2'-P-O5' angle in the reactants, the free activation energies and the reaction mechanism are clearly dependent on the dielectric constant of the environment, thus showing that the electrostatic term is determining for this chemical system with two negative charges. Our study seems to indicate that water, the solvent with the greatest dielectric constant, would be the one that mostly increases the reaction rate. As this is not the case in enzymatic catalysis, one has to conclude that, in the case of proteins as well as in the case of ribozymes, the enzymatic catalysis is not mainly due to the solvent reaction field, but to local electrical fields due to the enzyme preorganization. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Ion Plume Damage in Formation Flight Regimes

NASA Astrophysics Data System (ADS)

Young, Jarred Alexander

This effort examines the potential for damage from plume impingement from an electric propulsion system within spacecraft missions that utilize a formation flight architecture. Specifically, the potential erosion of a structural material (Aluminum) and anti-reflective coatings for solar cell coverglass are explored. Sputter yields for the materials of Aluminum, Magnesium Fluoride, and Indium Tin Oxide are experimentally validated using an electrostatic ion source at energies varying from 500-1500 eV. Erosion depths are analyzed using white-light optical profilometry to measure potential depths up to 1 microm. This erosion data was then utilized to create (or augment) Bohdansky and Yamamura theoretical curve fits for multiple incidence angles to look at theoretical sputter effects within formation flight regimes at multiple formation distances from 50-1000 m. The damage from these electric propulsion plumes is explored throughout multiple orbital conditions from LEO, Sun-Synchronous, and GEO. Factors affecting erosion are: plume density, local geomagnetic field environment and incidence angles of target surfaces. Results from this simulated study show significant erosion with GEO with minor erosion in some LEO and all Sun-Synchronous cases.

Ground Based Studies of Thermocapillary Flows in Levitated Drops

NASA Technical Reports Server (NTRS)

Sadhal, Satwindar Singh; Trinh, Eugene H.

1996-01-01

Ground-based experiments together with analytical studies are presently being conducted for levitated drops. Both acoustic and electrostatic techniques are being employed to achieve levitation of drops in a gaseous environment. The scientific effort is principally on the thermal and the fluid phenomena associated with the local heating of levitated drops, both at 1-g and at low-g. In particular, the thermocapillary flow associated with local spot heating is being studied. Fairly stable acoustic levitation of drops has been achieved with some exceptions when random rotational motion of the drop persists. The flow visualization has been carried out by light scattering from smoke particles for the exterior flow and fluorescent tracer particles in the drop. The results indicate a lack of axial symmetry in the internal flow even though the apparatus and the heating are symmetric. The theoretical studies for the past year have included fundamental analyses of acoustically levitated spherical drops. The flow associated with a particle near the velocity antinode is being investigated by the singular perturbation technique. As a first step towards understanding the effect of the particle displacement from the antinode, the flow field about the node has been calculated for the first time. The effect of the acoustic field on the interior of a liquid drop has also been investigated. The results predict that the internal flow field is very weak.

Role of plasma membrane surface charges in dictating the feasibility of membrane-nanoparticle interactions

NASA Astrophysics Data System (ADS)

Sinha, Shayandev; Jing, Haoyuan; Sachar, Harnoor Singh; Das, Siddhartha

2017-12-01

Receptor-ligand (R-L) binding mediated interactions between the plasma membrane (PM) and a nanoparticle (NP) require the ligand-functionalized NPs to come to a distance of separation (DOS) of at least dRL (length of the R-L complex) from the receptor-bearing membranes. In this letter, we establish that the membrane surface charges and the surrounding ionic environment dictate whether or not the attainment of such a critical DOS is possible. The negatively charged membrane invariably induces a negative electrostatic potential at the NP surface, repelling the NP from the membrane. This is countered by the attractive influences of the thermal fluctuations and van der Waals (vdw) interactions that drive the NP close to the membrane. For a NP approaching the membrane from a distance, the ratio of the repulsive (electrostatic) and attractive (thermal and vdW) effects balances at a critical NP-membrane DOS of dg,c. For a given set of parameters, there can be two possible values of dg,c, namely, dg,c,1 and dg,c,2 with dg,c,1 ≫ dg,c,2. We establish that any R-L mediated NP-membrane interaction is possible only if dRL > dg,c,1. Therefore, our study proposes a design criterion for engineering ligands for a NP that will ensure the appropriate length of the R-L complex in order to ensure the successful membrane-NP interaction in the presence of a given electrostatic environment. Finally, we discuss the manner in which our theory can help designing ligand-grafted NPs for targeted drug delivery, design biomimetics NPs, and also explain various experimental results.

Review: Electrostatically actuated nanobeam-based nanoelectromechanical switches – materials solutions and operational conditions

PubMed Central

Jasulaneca, Liga; Kosmaca, Jelena; Meija, Raimonds; Andzane, Jana

2018-01-01

This review summarizes relevant research in the field of electrostatically actuated nanobeam-based nanoelectromechanical (NEM) switches. The main switch architectures and structural elements are briefly described and compared. Investigation methods that allow for exploring coupled electromechanical interactions as well as studies of mechanically or electrically induced effects are covered. An examination of the complex nanocontact behaviour during various stages of the switching cycle is provided. The choice of the switching element and the electrode is addressed from the materials perspective, detailing the benefits and drawbacks for each. An overview of experimentally demonstrated NEM switching devices is provided, and together with their operational parameters, the reliability issues and impact of the operating environment are discussed. Finally, the most common NEM switch failure modes and the physical mechanisms behind them are reviewed and solutions proposed. PMID:29441272

Measurement of net electric charge and dipole moment of dust aggregates in a complex plasma.

PubMed

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.

NASA charging analyzer program: A computer tool that can evaluate electrostatic contamination

NASA Technical Reports Server (NTRS)

Stevens, N. J.; Roche, J. C.; Mandell, M. J.

1978-01-01

A computer code, the NASA Charging Analyzer Program (NASCAP), was developed to study the surface charging of bodies subjected to geomagnetic substorm conditions. This program will treat the material properties of a surface in a self-consistent manner and calculate the electric fields in space due to the surface charge. Trajectories of charged particles in this electric field can be computed to determine if these particles enhance surface contamination. A preliminary model of the Spacecraft Charging At The High Altitudes (SCATHA) satellite was developed in the NASCAP code and subjected to a geomagnetic substorm environment to investigate the possibility of electrostatic contamination. The results indicate that differential voltages will exist between the spacecraft ground surfaces and the insulator surfaces. The electric fields from this differential charging can enhance the contamination of spacecraft surfaces.

Multi-channel electronically scanned cryogenic pressure sensor

NASA Technical Reports Server (NTRS)

Chapman, John J. (Inventor); Hopson, Purnell, Jr. (Inventor); Kruse, Nancy M. H. (Inventor)

1995-01-01

A miniature, multi-channel, electronically scanned pressure measuring device uses electrostatically bonded silicon dies in a multielement array. These dies are bonded at specific sites on a glass, prepatterned substrate. Thermal data is multiplexed and recorded on each individual pressure measuring diaphragm. The device functions in a cryogenic environment without the need of heaters to keep the sensor at constant temperatures.

Transport induced by large scale convective structures in a dipole-confined plasma.

PubMed

Grierson, B A; Mauel, M E; Worstell, M W; Klassen, M

2010-11-12

Convective structures characterized by E×B motion are observed in a dipole-confined plasma. Particle transport rates are calculated from density dynamics obtained from multipoint measurements and the reconstructed electrostatic potential. The calculated transport rates determined from the large-scale dynamics and local probe measurements agree in magnitude, show intermittency, and indicate that the particle transport is dominated by large-scale convective structures.

Estimation of Temporal Gait Parameters Using a Human Body Electrostatic Sensing-Based Method.

PubMed

Li, Mengxuan; Li, Pengfei; Tian, Shanshan; Tang, Kai; Chen, Xi

2018-05-28

Accurate estimation of gait parameters is essential for obtaining quantitative information on motor deficits in Parkinson's disease and other neurodegenerative diseases, which helps determine disease progression and therapeutic interventions. Due to the demand for high accuracy, unobtrusive measurement methods such as optical motion capture systems, foot pressure plates, and other systems have been commonly used in clinical environments. However, the high cost of existing lab-based methods greatly hinders their wider usage, especially in developing countries. In this study, we present a low-cost, noncontact, and an accurate temporal gait parameters estimation method by sensing and analyzing the electrostatic field generated from human foot stepping. The proposed method achieved an average 97% accuracy on gait phase detection and was further validated by comparison to the foot pressure system in 10 healthy subjects. Two results were compared using the Pearson coefficient r and obtained an excellent consistency ( r = 0.99, p < 0.05). The repeatability of the purposed method was calculated between days by intraclass correlation coefficients (ICC), and showed good test-retest reliability (ICC = 0.87, p < 0.01). The proposed method could be an affordable and accurate tool to measure temporal gait parameters in hospital laboratories and in patients' home environments.

Rationalising pKa shifts in Bacillus circulans xylanase with computational studies.

PubMed

Xiao, Kela; Yu, Haibo

2016-11-09

Bacillus circulans xylanase (BcX), a family 11 glycoside hydrolase, catalyses the hydrolysis of xylose polymers with a net retention of stereochemistry. Glu172 in BcX is believed to act as a general acid by protonating the aglycone during glycosylation, and then as a general base to facilitate the deglycosylation step. The key to the dual role of this general acid/base lies in its protonation states, which depend on its intrinsic pK a value and the specific environment which it resides within. To fully understand the detailed molecular features in BcX to establish the dual role of Glu172, we present a combined study based on both atomistic simulations and empirical models to calculate pK a shifts for the general acid/base Glu172 in BcX at different functional states. Its pK a values and those of nearby residues, obtained based on QM/MM free energy calculations, MCCE and PROPKA, show a good agreement with available experimental data. Additionally, our study provides additional insights into the effects of structural and electrostatic perturbations caused by mutations and chemical modifications, suggesting that the local solvation environment and mutagenesis of the residues adjacent to Glu172 establish its dual role during hydrolysis. The strengths and limitations of various methods for calculating pK a s and pK a shifts have also been discussed.

Efficient global biopolymer sampling with end-transfer configurational bias Monte Carlo

NASA Astrophysics Data System (ADS)

Arya, Gaurav; Schlick, Tamar

2007-01-01

We develop an "end-transfer configurational bias Monte Carlo" method for efficient thermodynamic sampling of complex biopolymers and assess its performance on a mesoscale model of chromatin (oligonucleosome) at different salt conditions compared to other Monte Carlo moves. Our method extends traditional configurational bias by deleting a repeating motif (monomer) from one end of the biopolymer and regrowing it at the opposite end using the standard Rosenbluth scheme. The method's sampling efficiency compared to local moves, pivot rotations, and standard configurational bias is assessed by parameters relating to translational, rotational, and internal degrees of freedom of the oligonucleosome. Our results show that the end-transfer method is superior in sampling every degree of freedom of the oligonucleosomes over other methods at high salt concentrations (weak electrostatics) but worse than the pivot rotations in terms of sampling internal and rotational sampling at low-to-moderate salt concentrations (strong electrostatics). Under all conditions investigated, however, the end-transfer method is several orders of magnitude more efficient than the standard configurational bias approach. This is because the characteristic sampling time of the innermost oligonucleosome motif scales quadratically with the length of the oligonucleosomes for the end-transfer method while it scales exponentially for the traditional configurational-bias method. Thus, the method we propose can significantly improve performance for global biomolecular applications, especially in condensed systems with weak nonbonded interactions and may be combined with local enhancements to improve local sampling.

Electronic Transport and Quantum Hall Effect in Bipolar Graphene p-n-p Junctions

NASA Astrophysics Data System (ADS)

Özyilmaz, Barbaros; Jarillo-Herrero, Pablo; Efetov, Dmitri; Abanin, Dmitry A.; Levitov, Leonid S.; Kim, Philip

2007-10-01

We have developed a device fabrication process to pattern graphene into nanostructures of arbitrary shape and control their electronic properties using local electrostatic gates. Electronic transport measurements have been used to characterize locally gated bipolar graphene p-n-p junctions. We observe a series of fractional quantum Hall conductance plateaus at high magnetic fields as the local charge density is varied in the p and n regions. These fractional plateaus, originating from chiral edge states equilibration at the p-n interfaces, exhibit sensitivity to interedge backscattering which is found to be strong for some of the plateaus and much weaker for other plateaus. We use this effect to explore the role of backscattering and estimate disorder strength in our graphene devices.

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

PubMed

Fernández, Ariel

2014-05-21

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

Substitution effect on a hydroxylated chalcone: Conformational, topological and theoretical studies

NASA Astrophysics Data System (ADS)

Custodio, Jean M. F.; Vaz, Wesley F.; de Andrade, Fabiano M.; Camargo, Ademir J.; Oliveira, Guilherme R.; Napolitano, Hamilton B.

2017-05-01

The effect of substituents on two hydroxylated chalcones was studied in this work. The first chalcone, with a dimethylamine group (HY-DAC) and the second, with three methoxy groups (HY-TRI) were synthesized and crystallized from ethanol on centrosymmetric space group P21/c. The geometric parameters and supramolecular arrangement for both structures obtained from single crystal X-ray diffraction data were analyzed. The intermolecular interactions were investigated by Hirshfeld surfaces with their respective 2D plot for quantification of each type of contact. Additionally, the observed interactions were characterized by QTAIM analysis, and DFT calculations were applied for theoretical vibrational spectra, localization and quantification of frontier orbitals and potential electrostatic map. The flatness of both structures was affected by the substituents, which led to different monoclinic crystalline packing. The calculated harmonic vibrational frequencies and homo-lumo gap confirmed the stability of the structures, while intermolecular interactions were confirmed by potential electrostatic map and QTAIM analysis.

Coexistence of negative and positive polarity electrostatic solitary waves in ultradense relativistic negative-ion-beam permeated plasmas

NASA Astrophysics Data System (ADS)

Elkamash, I. S.; Kourakis, I.

2018-05-01

The criteria for occurrence and the dynamical features of electrostatic solitary waves in a homogeneous, unmagnetized ultradense plasma penetrated by a negative ion beam are investigated, relying on a quantum hydrodynamic model. The ionic components are modeled as inertial fluids, while the relativistic electrons obey Fermi-Dirac statistics. A new set of exact analytical conditions for localized solitary pulses to exist is obtained, in terms of plasma density. The algebraic analysis reveals that these depend sensitively on the negative ion beam characteristics, that is, the beam velocity and density. Particular attention is paid to the simultaneous occurrence of positive and negative potential pulses, identified by their respective distinct ambipolar electric field structure forms. It is shown that the coexistence of positive and negative potential pulses occurs in a certain interval of parameter values, where the ion beam inertia becomes significant.

Roles Played by Electrostatic Waves in Producing Radio Emissions

NASA Technical Reports Server (NTRS)

Cairns, Iver H.

2000-01-01

Processes in which electromagnetic radiation is produced directly or indirectly via intermediate waves are reviewed. It is shown that strict theoretical constraints exist for electrons to produce nonthermal levels of radiation directly by the Cerenkov or cyclotron resonances. In contrast, indirect emission processes in which intermediary plasma waves are converted into radiation are often favored on general and specific grounds. Four classes of mechanisms involving the conversion of electrostatic waves into radiation are linear mode conversion, hybrid linear/nonlinear mechanisms, nonlinear wave-wave and wave-particle processes, and radiation from localized wave packets. These processes are reviewed theoretically and observational evidence summarized for their occurrence. Strong evidence exists that specific nonlinear wave processes and mode conversion can explain quantitatively phenomena involving type III solar radio bursts and ionospheric emissions. On the other hand, no convincing evidence exists that magnetospheric continuum radiation is produced by mode conversion instead of nonlinear wave processes. Further research on these processes is needed.

The role of electrostatics in TrxR electron transfer mechanism: A computational approach.

PubMed

Teixeira, Vitor H; Capacho, Ana Sofia C; Machuqueiro, Miguel

2016-12-01

Thioredoxin reductase (TrxR) is an important enzyme in the control of the intracellular reduced redox environment. It transfers electrons from NADPH to several molecules, including its natural partner, thioredoxin. Although there is a generally accepted model describing how the electrons are transferred along TrxR, which involves a flexible arm working as a "shuttle," the molecular details of such mechanism are not completely understood. In this work, we use molecular dynamics simulations with Poisson-Boltzmann/Monte Carlo pKa calculations to investigate the role of electrostatics in the electron transfer mechanism. We observed that the combination of redox/protonation states of the N-terminal (FAD and Cys59/64) and C-terminal (Cys497/Selenocysteine498) redox centers defines the preferred relative positions and allows for the flexible arm to work as the desired "shuttle." Changing the redox/ionization states of those key players, leads to electrostatic triggers pushing the arm into the pocket when oxidized, and pulling it out, once it has been reduced. The calculated pKa values for Cys497 and Selenocysteine498 are 9.7 and 5.8, respectively, confirming that the selenocysteine is indeed deprotonated at physiological pH. This can be an important advantage in terms of reactivity (thiolate/selenolate are more nucleophilic than thiol/selenol) and ability to work as an electrostatic trigger (the "shuttle" mechanism) and may be the reason why TrxR uses selenium instead of sulfur. Proteins 2016; 84:1836-1843. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Membrane-Induced Structural Rearrangement and Identification of a Novel Membrane Anchor in Talin F2F3

PubMed Central

Arcario, Mark J.; Tajkhorshid, Emad

2014-01-01

Experimental challenges associated with characterization of the membrane-bound form of talin have prevented us from understanding the molecular mechanism of its membrane-dependent integrin activation. Here, utilizing what we believe to be a novel membrane mimetic model, we present a reproducible model of membrane-bound talin observed across multiple independent simulations. We characterize both local and global membrane-induced structural transitions that successfully reconcile discrepancies between biochemical and structural studies and provide insight into how talin might modulate integrin function. Membrane binding of talin, captured in unbiased simulations, proceeds through three distinct steps: initial electrostatic recruitment of the F2 subdomain to anionic lipids via several basic residues; insertion of an initially buried, conserved hydrophobic anchor into the membrane; and association of the F3 subdomain with the membrane surface through a large, interdomain conformational change. These latter two steps, to our knowledge, have not been observed or described previously. Electrostatic analysis shows talin F2F3 to be highly polarized, with a highly positive underside, which we attribute to the initial electrostatic recruitment, and a negative top face, which can help orient the protein optimally with respect to the membrane, thereby reducing the number of unproductive membrane collision events. PMID:25418091

Modeling Membrane Deformations and Lipid Demixing upon Protein-Membrane Interaction: The BAR Dimer Adsorption

PubMed Central

Khelashvili, George; Harries, Daniel; Weinstein, Harel

2009-01-01

We use a self-consistent mean-field theory, designed to investigate membrane reshaping and lipid demixing upon interaction with proteins, to explore BAR domains interacting with large patches of lipid membranes of heterogeneous compositions. The computational model includes contributions to the system free energy from electrostatic interactions and elastic energies of the membrane, as well as salt and lipid mixing entropies. The results from our simulation of a single adsorbing Amphiphysin BAR dimer indicate that it is capable of stabilizing a significantly curved membrane. However, we predict that such deformations will occur only for membrane patches that have the inherent propensity for high curvature, reflected in the tendency to create local distortions that closely match the curvature of the BAR dimer itself. Such favorable preconditioning for BAR-membrane interaction may be the result of perturbations such as local lipid demixing induced by the interaction, or of a prior insertion of the BAR domain's amphiphatic N-helix. From our simulations it appears that local segregation of charged lipids under the influence of the BAR dimer cannot produce high enough asymmetry between bilayer leaflets to induce significant bending. In the absence of additional energy contributions that favor membrane asymmetry, the membrane will remain nearly flat upon single BAR dimer adsorption, relative to the undulation expected from thermal fluctuations. Thus, we conclude that the N-helix insertions have a critical mechanistic role in the local perturbation and curving of the membrane, which is then stabilized by the electrostatic interaction with the BAR dimer. We discuss how these results can be used to estimate the tendency of BARs to bend membranes in terms of a spatially nonisotropic spontaneous curvature. PMID:19751667

Hole localization, water dissociation mechanisms, and band alignment at aqueous-titania interfaces

NASA Astrophysics Data System (ADS)

Lyons, John L.

Photocatalytic water splitting is a promising method for generating clean energy, but materials that can efficiently act as photocatalysts are scarce. This is in part due to the fact that exposure to water can strongly alter semiconductor surfaces and therefore photocatalyst performance. Many materials are not stable in aqueous environments; in other cases, local changes in structure may occur, affecting energy-level alignment. Even in the simplest case, dynamic fluctuations modify the organization of interface water. Accounting for such effects requires knowledge of the dominant local structural motifs and also accurate semiconductor band-edge positions, making quantitative prediction of energy-level alignments computationally challenging. Here we employ a combined theoretical approach to study the structure, energy alignment, and hole localization at aqueous-titania interfaces. We calculate the explicit aqueous-semiconductor interface using ab initio molecular dynamics, which provides the fluctuating atomic structure, the extent of water dissociation, and the resulting electrostatic potential. For both anatase and rutile TiO2 we observe spontaneous water dissociation and re-association events that occur via distinct mechanisms. We also find a higher-density water layer occurring on anatase. In both cases, we find that the second monolayer of water plays a crucial role in controlling the extent of water dissociation. Using hybrid functional calculations, we then investigate the propensity for dissociated waters to stabilize photo-excited carriers, and compare the results of rutile and anatase aqueous interfaces. Finally, we use the GW approach from many-body perturbation theory to obtain the position of semiconductor band edges relative to the occupied 1b1 level and thus the redox levels of water, and examine how local structural modifications affect these offsets. This work was performed in collaboration with N. Kharche, M. Z. Ertem, J. T. Muckerman, and M. S. Hybertsen. It made use of resources at the Center for Functional Nanomaterials, which is a U.S. DOE Office of Science Facility, at Brookhaven National Lab.

High temperature, high intensity solar array. [for Venus Radar Mapper mission

NASA Technical Reports Server (NTRS)

Smith, B. S.; Brooks, G. R.; Pinkerton, R.

1985-01-01

The solar array for the Venus Radar Mapper mission will operate in the high temperature, high intensity conditions of a low Venus orbit environment. To fulfill the performance requirements in this environment at minimum cost and mass while maximizing power density and packing factor on the panel surface, several features were introduced into the design. These features included the use of optical surface reflectors (OSR's) to reduce the operating temperature; new adhesives for conductive bonding of OSR's to avoid electrostatic discharges; custom-designed large area cells and novel shunt diode circuit and panel power harness configurations.

Quantum mechanical fragment methods based on partitioning atoms or partitioning coordinates.

PubMed

Wang, Bo; Yang, Ke R; Xu, Xuefei; Isegawa, Miho; Leverentz, Hannah R; Truhlar, Donald G

2014-09-16

Conspectus The development of more efficient and more accurate ways to represent reactive potential energy surfaces is a requirement for extending the simulation of large systems to more complex systems, longer-time dynamical processes, and more complete statistical mechanical sampling. One way to treat large systems is by direct dynamics fragment methods. Another way is by fitting system-specific analytic potential energy functions with methods adapted to large systems. Here we consider both approaches. First we consider three fragment methods that allow a given monomer to appear in more than one fragment. The first two approaches are the electrostatically embedded many-body (EE-MB) expansion and the electrostatically embedded many-body expansion of the correlation energy (EE-MB-CE), which we have shown to yield quite accurate results even when one restricts the calculations to include only electrostatically embedded dimers. The third fragment method is the electrostatically embedded molecular tailoring approach (EE-MTA), which is more flexible than EE-MB and EE-MB-CE. We show that electrostatic embedding greatly improves the accuracy of these approaches compared with the original unembedded approaches. Quantum mechanical fragment methods share with combined quantum mechanical/molecular mechanical (QM/MM) methods the need to treat a quantum mechanical fragment in the presence of the rest of the system, which is especially challenging for those parts of the rest of the system that are close to the boundary of the quantum mechanical fragment. This is a delicate matter even for fragments that are not covalently bonded to the rest of the system, but it becomes even more difficult when the boundary of the quantum mechanical fragment cuts a bond. We have developed a suite of methods for more realistically treating interactions across such boundaries. These methods include redistributing and balancing the external partial atomic charges and the use of tuned fluorine atoms for capping dangling bonds, and we have shown that they can greatly improve the accuracy. Finally we present a new approach that goes beyond QM/MM by combining the convenience of molecular mechanics with the accuracy of fitting a potential function to electronic structure calculations on a specific system. To make the latter practical for systems with a large number of degrees of freedom, we developed a method to interpolate between local internal-coordinate fits to the potential energy. A key issue for the application to large systems is that rather than assigning the atoms or monomers to fragments, we assign the internal coordinates to reaction, secondary, and tertiary sets. Thus, we make a partition in coordinate space rather than atom space. Fits to the local dependence of the potential energy on tertiary coordinates are arrayed along a preselected reaction coordinate at a sequence of geometries called anchor points; the potential energy function is called an anchor points reactive potential. Electrostatically embedded fragment methods and the anchor points reactive potential, because they are based on treating an entire system by quantum mechanical electronic structure methods but are affordable for large and complex systems, have the potential to open new areas for accurate simulations where combined QM/MM methods are inadequate.

On the theory of electric double layer with explicit account of a polarizable co-solvent.

PubMed

Budkov, Yu A; Kolesnikov, A L; Kiselev, M G

2016-05-14

We present a continuation of our theoretical research into the influence of co-solvent polarizability on a differential capacitance of the electric double layer. We formulate a modified Poisson-Boltzmann theory, using the formalism of density functional approach on the level of local density approximation taking into account the electrostatic interactions of ions and co-solvent molecules as well as their excluded volume. We derive the modified Poisson-Boltzmann equation, considering the three-component symmetric lattice gas model as a reference system and minimizing the grand thermodynamic potential with respect to the electrostatic potential. We apply present modified Poisson-Boltzmann equation to the electric double layer theory, showing that accounting for the excluded volume of co-solvent molecules and ions slightly changes the main result of our previous simplified theory. Namely, in the case of small co-solvent polarizability with its increase under the enough small surface potentials of electrode, the differential capacitance undergoes the significant growth. Oppositely, when the surface potential exceeds some threshold value (which is slightly smaller than the saturation potential), the increase in the co-solvent polarizability results in a differential capacitance decrease. However, when the co-solvent polarizability exceeds some threshold value, its increase generates a considerable enhancement of the differential capacitance in a wide range of surface potentials. We demonstrate that two qualitatively different behaviors of the differential capacitance are related to the depletion and adsorption of co-solvent molecules at the charged electrode. We show that an additive of the strongly polarizable co-solvent to an electrolyte solution can shift significantly the saturation potential in two qualitatively different manners. Namely, a small additive of strongly polarizable co-solvent results in a shift of saturation potential to higher surface potentials. On the contrary, a sufficiently large additive of co-solvent shifts the saturation potential to lower surface potentials. We obtain that an increase in the co-solvent polarizability makes the electrostatic potential profile longer-ranged. However, increase in the co-solvent concentration in the bulk leads to non-monotonic behavior of the electrostatic potential profile. An increase in the co-solvent concentration in the bulk at its sufficiently small values makes the electrostatic potential profile longer-ranged. Oppositely, when the co-solvent concentration in the bulk exceeds some threshold value, its further increase leads to decrease in electrostatic potential at all distances from the electrode.

Miniaturized Plasma and Neutral Diagnostics for JIMO

NASA Technical Reports Server (NTRS)

McHarg, M. G.; Enloe, C. L.; Krause, L. A.; Herrero, F. A.

2003-01-01

We describe a miniaturized suite of instruments which provides both bulk energy resolved plasma properties and coarse neutral mass spectroscopy suitable for measurements on the Jupiter Icy Moons Orbiter (JIMO). The suite is comprised of two instruments; the Miniaturized Electro-Static Analyzer (MESA), and the Flat Plasma Spectrometer (FLAPS), designed to measure the near earth environment on the Air Force Academy small satellite missions Falconsat-2 and 3.

Model of melting (crystallization) process of the condensed disperse phase in the smoky plasmas

NASA Astrophysics Data System (ADS)

Dragan, G. S.; Kolesnikov, K. V.; Kutarov, V. V.

2018-01-01

The paper presents an analysis of the causes of a formation of spatial ordered grain structures in a smoky plasma. We are modeling the process of melting (crystallization) of a condensed phase in this environment taking into account the screened electrostatic interaction and the diffusion-drift force. We discuss an influence of the charge on the melting temperatures.

Multi-Channel Electronically Scanned Cryogenic Pressure Sensor And Method For Making Same

NASA Technical Reports Server (NTRS)

Chapman, John J. (Inventor); Hopson, Purnell, Jr. (Inventor); Holloway, Nancy M. (Inventor)

2001-01-01

A miniature, multi-channel, electronically scanned pressure measuring device uses electrostatically bonded silicon dies in a multi-element array. These dies are bonded at specific sites on a glass, pre-patterned substrate. Thermal data is multiplexed and recorded on each individual pressure measuring diaphragm. The device functions in a cryogenic environment without the need of heaters to keep the sensor at constant temperatures.

Electrostatic apparatus for measurement of microfracture strength

DOEpatents

de Boer, Maarten; Bitsie, Fernando; Jensen, Brian D.

2002-01-01

A new class of materials testing apparatus has been invented. Particularly suited to the measurement of fracture and fatigue properties in the extremely strong materials encountered in microelectromechanical systems, material strains well in excess of 1% can be applied pseudostatically, dynamically, or repetitively by these testers. There are no other practical methods to determine these material properties routinely in a process environment, and few alternatives in any circumstances.

Load sensing system

DOEpatents

Sohns, Carl W.; Nodine, Robert N.; Wallace, Steven Allen

1999-01-01

A load sensing system inexpensively monitors the weight and temperature of stored nuclear material for long periods of time in widely variable environments. The system can include an electrostatic load cell that encodes weight and temperature into a digital signal which is sent to a remote monitor via a coaxial cable. The same cable is used to supply the load cell with power. When multiple load cells are used, vast

International Symposium on Electromagnetic Compatibility, Wakefield, MA, August 20-22, 1985, Record

NASA Astrophysics Data System (ADS)

Various papers on electromagnetic compatibility are presented. The general topics addressed include: EMI transient/impulsive disturbances, electromagnetic shielding, antennas and propagation, measurement technology, anechoic chamber/open site measurements, communications systems, electrostatic discahrge, cables/transmission lines. Also considered are: elecromagnetic environments, antennas, electromagnetic pulse, nonlinear effect, computer/data transmission systems, EMI standards and requirements, enclosures/TEM cells, systems EMC, and test site measurements.

RF absorption and ion heating in helicon sources.

PubMed

Kline, J L; Scime, E E; Boivin, R F; Keesee, A M; Sun, X; Mikhailenko, V S

2002-05-13

Experimental data are presented that are consistent with the hypothesis that anomalous rf absorption in helicon sources is due to electron scattering arising from parametrically driven ion-acoustic waves downstream from the antenna. Also presented are ion temperature measurements demonstrating anisotropic heating (T( perpendicular)>T(parallel)) at the edge of the discharge. The most likely explanation is ion-Landau damping of electrostatic slow waves at a local lower-hybrid-frequency resonance.

Status of the Electroforming Shield Design (ESD) project

NASA Technical Reports Server (NTRS)

Fletcher, R. E.

1977-01-01

The utilization of a digital computer to augment electrodeposition/electroforming processes in which nonconducting shielding controls local cathodic current distribution is reported. The primary underlying philosophy of the physics of electrodeposition was presented. The technical approach taken to analytically simulate electrolytic tank variables was also included. A FORTRAN computer program has been developed and implemented. The program utilized finite element techniques and electrostatic theory to simulate electropotential fields and ionic transport.

Adhesion in a Vacuum Environment and its Implications for Dust Mitigation Techniques on Airless Bodies

NASA Technical Reports Server (NTRS)

Berkebile, Stephen; Gaier, James R.

2012-01-01

During the Apollo missions, the adhesion of dust to critical spacecraft systems was a greater problem than anticipated and resulted in functional degradation of thermal control surfaces, spacesuit seals, and other spacecraft components. Notably, Earth-based simulation efforts did not predict the magnitude and effects of dust adhesion in the lunar environment. Forty years later, we understand that the ultrahigh vacuum (UHV) environment, coupled with micrometeorite impacts and constant ion and photon bombardment from the sun result in atomically clean and high surface energy dust particles and spacecraft surfaces. However, both the dominant mechanism of adhesion in airless environments and the conditions for high fidelity simulation tests have still to be determined. The experiments presented in here aim to aid in the development of dust mitigation techniques for airless bodies (e.g., lunar surface, asteroids, moons of outer planets). The approach taken consists of (a) quantifying the adhesion between common polymer and metallic spacecraft materials and a synthetic noritic volcanic glass, as a function of surface cleanliness and of triboelectric charge transfer in a UHV environment, and (b) determining parameters for high fidelity tests through investigation of adhesion dependence on vacuum environment and sample treatment. Adhesion force has been measured between pins of spacecraft materials and a plate of synthetic volcanic glass by determining the pull-off force with a torsion balance. Although no significant adhesion is generally observed directly as a result of high surface energies, the adhesion due to induced electrostatic charge is observed to increase with spacecraft material cleanliness, in some cases by over a factor of 10. Furthermore, electrostatically-induced adhesion is found to decrease rapidly above pressures of 10-6 torr. It is concluded that high-fidelity tests should be conducted in high to ultrahigh vacuum and include an ionized surface cleaning process.

Role of 5-aminolevulinic acid-conjugated gold nanoparticles for photodynamic therapy of cancer

NASA Astrophysics Data System (ADS)

Zhang, Zhenxi; Wang, Sijia; Xu, Hao; Wang, Bo; Yao, Cuiping

2015-05-01

There are three possible mechanisms for 5-aminolevulinic acid (5-ALA) conjugated gold nanoparticles (GNPs) through electrostatic bonding for photodynamic therapy (PDT) of cancer: GNPs delivery function, singlet oxygen generation (SOG) by GNPs irradiated by light, and surface resonance enhancement (SRE) of SOG. Figuring out the exact mechanism is important for further clinical treatment. 5-ALA-GNPs and human chronic myeloid leukemia K562 cells were used to study delivery function and SOG by GNPs. The SRE of SOG enabled by GNPs was explored by protoporphyrin IX (PpIX)-GNPs conjugate through electrostatic bonding. Cell experiments show that the GNPs can improve the efficiency of PDT, which is due to the vehicle effect of GNPs. PpIX-GNPs conjugate experiments demonstrated that SOG can be improved about 2.5 times over PpIX alone. The experiments and theoretical results show that the local field enhancement (LFE) via localized surface plasmon resonance (LSPR) of GNPs is the major role; the LFE was dependent on the irradiation wavelength and the GNP's size. The LFE increased with an increase of the GNP size (2R ≤50 nm). However, the LSPR function of the GNPs was not found in cell experiments. Our study shows that in 5-ALA-conjugated GNPs PDT, the delivery function of GNPs is the major role.

Local gyrokinetic study of electrostatic microinstabilities in dipole plasmas

NASA Astrophysics Data System (ADS)

Xie, Hua-sheng; Zhang, Yi; Huang, Zi-cong; Ou, Wei-ke; Li, Bo

2017-12-01

A linear gyrokinetic particle-in-cell scheme, which is valid for an arbitrary perpendicular wavelength k⊥ρi and includes the parallel dynamic along the field line, is developed to study the local electrostatic drift modes in point and ring dipole plasmas. We find that the most unstable mode in this system can be either the electron mode or the ion mode. The properties and relations of these modes are studied in detail as a function of k⊥ρi , the density gradient κn, the temperature gradient κT, electron to ion temperature ratio τ=Te/Ti , and mass ratio mi/me . For conventional weak gradient parameters, the mode is on the ground state (with eigenstate number l = 0) and especially k∥˜0 for small k⊥ρi . Thus, the bounce averaged dispersion relation is also derived for comparison. For strong gradient and large k⊥ρi , most interestingly, higher order eigenstate modes with even (e.g., l = 2, 4) or odd (e.g., l = 1) parity can be most unstable, which is not expected in the previous studies. High order eigenstate can also easily be most unstable at weak gradient when τ>10 . This work can be particularly important to understand the turbulent transport in laboratory and space magnetosphere.

The electrospray: Fundamentals and combustion applications

NASA Technical Reports Server (NTRS)

Gomez, Alessandro

1993-01-01

Liquid fuel dispersion in practical systems is typically achieved by spraying the fuel into a polydisperse distribution of droplets evaporating and burning in a turbulent gaseous environment. In view of the nearly unsurmountable difficulties of this two-phase flow, it would be useful to use an experimental arrangement that allow a systematic study of spray evolution and burning in configurations of gradually increasing levels of complexity, starting from laminar sprays to fully turbulent ones. An Electrostatic Spray (ES) of charged droplets lends itself to this type of combustion experiments under well-defined conditions and can be used to synthesize gradually more complex spray environments. In its simplest configuration, a liquid is fed into a small metal tube maintained at several kilovolts relative to a ground electrode few centimeters away. Under the action of the electric field, the liquid meniscus at the outlet of the capillary takes a conical shape, with a thin jet emerging from the cone tip. This jet breaks up farther downstream into a fine spray of charged droplets. Several advantages distinguish the electrospray from alternative atomization techniques: the self-dispersion property of the spray due to coulombic repulsion; the absence of droplet coalescence; the potential control of the trajectories of charged droplets by suitable disposition of electrostatic fields; and the decoupling of atomization, which is strictly electrostatic, from gas flow processes. Furthermore, as recently shown in our laboratory, the electrospray can produce quasi-monodisperse droplets over a very broad size range (1-100 microns). The ultimate objective of this research project is to study the formation and burning of electrosprays of liquid fuels first in laminar regimes and then in turbulent ones. Combustion will eventually be investigated in conditions of three-dimensional droplet-droplet interaction, for which experimental studies have been limited to either qualitative observations in sprays or more quantitative observations on simplified systems consisting of a small number of droplets or droplet arrays. The compactness and potential controllability of this spray generaiton system makes it appealing for studies to be undertaken in the next two years on electrospray combustion in reduced-gravity environments such as those achievable at NASA microgravity test facilities.

Compact electrostatic comb actuator

DOEpatents

Rodgers, M. Steven; Burg, Michael S.; Jensen, Brian D.; Miller, Samuel L.; Barnes, Stephen M.

2000-01-01

A compact electrostatic comb actuator is disclosed for microelectromechanical (MEM) applications. The actuator is based upon a plurality of meshed electrostatic combs, some of which are stationary and others of which are moveable. One or more restoring springs are fabricated within an outline of the electrostatic combs (i.e. superposed with the moveable electrostatic combs) to considerably reduce the space required for the actuator. Additionally, a truss structure is provided to support the moveable electrostatic combs and prevent bending or distortion of these combs due to unbalanced electrostatic forces or external loading. The truss structure formed about the moveable electrostatic combs allows the spacing between the interdigitated fingers of the combs to be reduced to about one micron or less, thereby substantially increasing the number of active fingers which can be provided in a given area. Finally, electrostatic shields can be used in the actuator to substantially reduce unwanted electrostatic fields to further improve performance of the device. As a result, the compact electrostatic comb actuator of the present invention occupies only a fraction of the space required for conventional electrostatic comb actuators, while providing a substantial increase in the available drive force (up to one-hundred times).

Electrostatics Control Actin Filament Nucleation and Elongation Kinetics*

PubMed Central

Crevenna, Alvaro H.; Naredi-Rainer, Nikolaus; Schönichen, André; Dzubiella, Joachim; Barber, Diane L.; Lamb, Don C.; Wedlich-Söldner, Roland

2013-01-01

The actin cytoskeleton is a central mediator of cellular morphogenesis, and rapid actin reorganization drives essential processes such as cell migration and cell division. Whereas several actin-binding proteins are known to be regulated by changes in intracellular pH, detailed information regarding the effect of pH on the actin dynamics itself is still lacking. Here, we combine bulk assays, total internal reflection fluorescence microscopy, fluorescence fluctuation spectroscopy techniques, and theory to comprehensively characterize the effect of pH on actin polymerization. We show that both nucleation and elongation are strongly enhanced at acidic pH, with a maximum close to the pI of actin. Monomer association rates are similarly affected by pH at both ends, although dissociation rates are differentially affected. This indicates that electrostatics control the diffusional encounter but not the dissociation rate, which is critical for the establishment of actin filament asymmetry. A generic model of protein-protein interaction, including electrostatics, explains the observed pH sensitivity as a consequence of charge repulsion. The observed pH effect on actin in vitro agrees with measurements of Listeria propulsion in pH-controlled cells. pH regulation should therefore be considered as a modulator of actin dynamics in a cellular environment. PMID:23486468

Modeling the Influences of Electrostatic Discharge in Materials on a Failures of Onboard Electronic Equipment in under Microgcrogravity

NASA Astrophysics Data System (ADS)

Grichshenko, Valentina; Zhantayev, Zhumabek; Mukushev, Acemhan

2016-07-01

It is known, that during SV exploitation failures of automated systems happens as the result of complex influence of Space leading to SV's shorter life span, sometimes to their lose. All of the SV, functioning in the near-Earth Space (NES), subjected to influence of different Space factors. Causes and character of failure onboard equipment are different. Many researchers think that failures of onboard electronics connected to changing solar activity level. However, by the numerous onboard experiments established that even in the absence of solar burst in magnetostatic days there are registered failures of onboard electronics. In this paper discussed the results of modeling the impact of electrostatic discharge (ESD), occurring in the materials, on a failures of electronic onboard equipment in microgravity. The paper discusses the conditions of formation and influence of electrostatic discharge in microgravity on the elements of the onboard electronics in Space. Developed technique using circuit simulation in ISIS Proteus environment is discussed. Developed the recommendations for noise immunity of on-board equipment from ESD in Space. The results are used to predict the failure rate on-board electronics with the long term of space mission. Key words: microgravity, materials, failures, onboard electronics, Space

Solvation effects on chemical shifts by embedded cluster integral equation theory.

PubMed

Frach, Roland; Kast, Stefan M

2014-12-11

The accurate computational prediction of nuclear magnetic resonance (NMR) parameters like chemical shifts represents a challenge if the species studied is immersed in strongly polarizing environments such as water. Common approaches to treating a solvent in the form of, e.g., the polarizable continuum model (PCM) ignore strong directional interactions such as H-bonds to the solvent which can have substantial impact on magnetic shieldings. We here present a computational methodology that accounts for atomic-level solvent effects on NMR parameters by extending the embedded cluster reference interaction site model (EC-RISM) integral equation theory to the prediction of chemical shifts of N-methylacetamide (NMA) in aqueous solution. We examine the influence of various so-called closure approximations of the underlying three-dimensional RISM theory as well as the impact of basis set size and different treatment of electrostatic solute-solvent interactions. We find considerable and systematic improvement over reference PCM and gas phase calculations. A smaller basis set in combination with a simple point charge model already yields good performance which can be further improved by employing exact electrostatic quantum-mechanical solute-solvent interaction energies. A larger basis set benefits more significantly from exact over point charge electrostatics, which can be related to differences of the solvent's charge distribution.

Doxorubicin Delivery Using pH and Redox Dual-Responsive Hollow Nanocapsules with a Cationic Electrostatic Barrier

PubMed Central

Teranishi, Ryoma; Matsuki, Ryota; Yuba, Eiji; Harada, Atsushi; Kono, Kenji

2016-01-01

For the delivery of doxorubicin (DOX), pH and redox dual responsive hollow nanocapsules were prepared through the stabilization of polymer vesicles, which spontaneously formed from polyamidoamine dendron-poly(l-lysine) (PAMAM dendron-PLL), by the introduction of disulfide (SS) bonds between PLLs. The SS-bonded nanocapsules exhibited a very slow release of DOX under an extracellular environment because the cationic PLL membrane acted as an electrostatic barrier against the protonated DOX molecules. However, increasing the glutathione concentration to the intracellular level facilitated the immediate release of DOX through the collapse of nanocapsules by the spontaneous cleavage of SS bonds. SS-bonded nanocapsules also escaped from the endosome by the buffering effect of PAMAM dendrons, and DOX delivery into the cytoplasm was achieved. Furthermore, DOX molecules delivered by SS-bonded nanocapsules exhibited an effective in vitro anticancer effect to HeLa cells. PMID:28042818

Large-Scale First-Principles Molecular Dynamics Simulations with Electrostatic Embedding: Application to Acetylcholinesterase Catalysis

DOE PAGES

Fattebert, Jean-Luc; Lau, Edmond Y.; Bennion, Brian J.; ...

2015-10-22

Enzymes are complicated solvated systems that typically require many atoms to simulate their function with any degree of accuracy. We have recently developed numerical techniques for large scale First-Principles molecular dynamics simulations and applied them to study the enzymatic reaction catalyzed by acetylcholinesterase. We carried out Density functional theory calculations for a quantum mechanical (QM) sub- system consisting of 612 atoms with an O(N) complexity finite-difference approach. The QM sub-system is embedded inside an external potential field representing the electrostatic effect due to the environment. We obtained finite temperature sampling by First-Principles molecular dynamics for the acylation reaction of acetylcholinemore » catalyzed by acetylcholinesterase. Our calculations shows two energies barriers along the reaction coordinate for the enzyme catalyzed acylation of acetylcholine. In conclusion, the second barrier (8.5 kcal/mole) is rate-limiting for the acylation reaction and in good agreement with experiment.« less

Advances in Dust Detection and Removal for Tokamaks

NASA Astrophysics Data System (ADS)

Campos, A.; Skinner, C. H.; Roquemore, A. L.; Leisure, J. O. V.; Wagner, S.

2008-11-01

Dust diagnostics and removal techniques are vital for the safe operation of next step fusion devices such as ITER. An electrostatic dust detector[1] developed in the laboratory is being applied to NSTX. In the tokamak environment, large particles or fibres can fall on the grid potentially causing a permanent short. We report on the development of a gas puff system that uses helium to clear such particles from the detector. Experiments with varying nozzle designs, backing pressures, puff durations, and exit flow orientations have obtained an optimal configuration that effectively removes particles from a 25 cm^2 area. Dust removal from next step tokamaks will be required to meet regulatory dust limits. A tripolar grid of fine interdigitated traces has been designed that generates an electrostatic travelling wave for conveying dust particles to a ``drain.'' First trials have shown particle motion in optical microscope images. [1] C. H. Skinner et al., J. Nucl. Mater., 376 (2008) 29.

Nonlinear Generation of Electromagnetic Waves through Induced Scattering by Thermal Plasma.

PubMed

Tejero, E M; Crabtree, C; Blackwell, D D; Amatucci, W E; Mithaiwala, M; Ganguli, G; Rudakov, L

2015-12-09

We demonstrate the conversion of electrostatic pump waves into electromagnetic waves through nonlinear induced scattering by thermal particles in a laboratory plasma. Electrostatic waves in the whistler branch are launched that propagate near the resonance cone. When the amplitude exceeds a threshold ~5 × 10(-6) times the background magnetic field, wave power is scattered below the pump frequency with wave normal angles (~59°), where the scattered wavelength reaches the limits of the plasma column. The scattered wave has a perpendicular wavelength that is an order of magnitude larger than the pump wave and longer than the electron skin depth. The amplitude threshold, scattered frequency spectrum, and scattered wave normal angles are in good agreement with theory. The results may affect the analysis and interpretation of space observations and lead to a comprehensive understanding of the nature of the Earth's plasma environment.

The Effect of Salt on the Complex Coacervation of Vinyl Polyelectrolytes

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

Perry, Sarah; Li, Yue; Priftis, Dimitrios

2014-06-01

Complex coacervation is an electrostatically-driven phase separation phenomenon that is utilized in a wide range of everyday applications and is of great interest for the creation of self-assembled materials. Here, we utilized turbidity to characterize the effect of salt type on coacervate formation using two vinyl polyelectrolytes, poly(acrylic acid sodium salt) (pAA) and poly(allylamine hydrochloride) (pAH), as simple models for industrial and biological coacervates. We confirmed the dominant role of salt valence on the extent of coacervate formation, while demonstrating the presence of significant secondary effects, which can be described by Hofmeister-like behavior. These results revealed the importance of ion-specificmore » interactions, which are crucial for the informed design of coacervate-based materials for use in complex ionic environments, and can enable more detailed theoretical investigations on the role of subtle electrostatic and thermodynamic effects in complex coacervation.« less

Kelvin Probe Force Microscopy in liquid using Electrochemical Force Microscopy

DOE PAGES

Collins, Liam; Jesse, Stephen; Kilpatrick, J.; ...

2015-01-19

Conventional closed loop-Kelvin probe force microscopy (KPFM) has emerged as a powerful technique for probing electric and transport phenomena at the solid-gas interface. The extension of KPFM capabilities to probe electrostatic and electrochemical phenomena at the solid–liquid interface is of interest for a broad range of applications from energy storage to biological systems. However, the operation of KPFM implicitly relies on the presence of a linear lossless dielectric in the probe-sample gap, a condition which is violated for ionically-active liquids (e.g., when diffuse charge dynamics are present). Here, electrostatic and electrochemical measurements are demonstrated in ionically-active (polar isopropanol, milli-Q watermore » and aqueous NaCl) and ionically-inactive (non-polar decane) liquids by electrochemical force microscopy (EcFM), a multidimensional (i.e., bias- and time-resolved) spectroscopy method. In the absence of mobile charges (ambient and non-polar liquids), KPFM and EcFM are both feasible, yielding comparable contact potential difference (CPD) values. In ionically-active liquids, KPFM is not possible and EcFM can be used to measure the dynamic CPD and a rich spectrum of information pertaining to charge screening, ion diffusion, and electrochemical processes (e.g., Faradaic reactions). EcFM measurements conducted in isopropanol and milli-Q water over Au and highly ordered pyrolytic graphite electrodes demonstrate both sample- and solvent-dependent features. Finally, the feasibility of using EcFM as a local force-based mapping technique of material-dependent electrostatic and electrochemical response is investigated. The resultant high dimensional dataset is visualized using a purely statistical approach that does not require a priori physical models, allowing for qualitative mapping of electrostatic and electrochemical material properties at the solid–liquid interface.« less

A simple model for electrical charge in globular macromolecules and linear polyelectrolytes in solution

NASA Astrophysics Data System (ADS)

Krishnan, M.

2017-05-01

We present a model for calculating the net and effective electrical charge of globular macromolecules and linear polyelectrolytes such as proteins and DNA, given the concentration of monovalent salt and pH in solution. The calculation is based on a numerical solution of the non-linear Poisson-Boltzmann equation using a finite element discretized continuum approach. The model simultaneously addresses the phenomena of charge regulation and renormalization, both of which underpin the electrostatics of biomolecules in solution. We show that while charge regulation addresses the true electrical charge of a molecule arising from the acid-base equilibria of its ionizable groups, charge renormalization finds relevance in the context of a molecule's interaction with another charged entity. Writing this electrostatic interaction free energy in terms of a local electrical potential, we obtain an "interaction charge" for the molecule which we demonstrate agrees closely with the "effective charge" discussed in charge renormalization and counterion-condensation theories. The predictions of this model agree well with direct high-precision measurements of effective electrical charge of polyelectrolytes such as nucleic acids and disordered proteins in solution, without tunable parameters. Including the effective interior dielectric constant for compactly folded molecules as a tunable parameter, the model captures measurements of effective charge as well as published trends of pKa shifts in globular proteins. Our results suggest a straightforward general framework to model electrostatics in biomolecules in solution. In offering a platform that directly links theory and experiment, these calculations could foster a systematic understanding of the interrelationship between molecular 3D structure and conformation, electrical charge and electrostatic interactions in solution. The model could find particular relevance in situations where molecular crystal structures are not available or rapid, reliable predictions are desired.

Dioxygen Binding in the Active Site of Histone Demethylase JMJD2A and the Role of the Protein Environment.

PubMed

Cortopassi, Wilian A; Simion, Robert; Honsby, Charles E; França, Tanos C C; Paton, Robert S

2015-12-21

JMJD2A catalyses the demethylation of di- and trimethylated lysine residues in histone tails and is a target for the development of new anticancer medicines. Mechanistic details of demethylation are yet to be elucidated and are important for the understanding of epigenetic processes. We have evaluated the initial step of histone demethylation by JMJD2A and demonstrate the dramatic effect of the protein environment upon oxygen binding using quantum mechanics/molecular mechanics (QM/MM) calculations. The changes in electronic structure have been studied for possible spin states and different conformations of O2 , using a combination of quantum and classical simulations. O2 binding to this histone demethylase is computed to occur preferentially as an end-on superoxo radical bound to a high-spin ferric centre, yielding an overall quintet ground state. The favourability of binding is strongly influenced by the surrounding protein: we have quantified this effect using an energy decomposition scheme into electrostatic and dispersion contributions. His182 and the methylated lysine assist while Glu184 and the oxoglutarate cofactor are deleterious for O2 binding. Charge separation in the superoxo-intermediate benefits from the electrostatic stabilization provided by the surrounding residues, stabilizing the binding process significantly. This work demonstrates the importance of the extended protein environment in oxygen binding, and the role of energy decomposition in understanding the physical origin of binding/recognition. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Two-terminal conductance fluctuations in the integer quantum Hall regime

NASA Astrophysics Data System (ADS)

Ho, Chang-Ming

1999-09-01

Motivated by recent experiments on the conductance fluctuations in mesoscopic integer quantum Hall systems, we consider a model in which the Coulomb interactions are incorporated into the picture of edge-state transport through a single saddle point. The occupancies of classical localized states in the two-dimensional electron system change due to the interactions between electrons when the gate voltage on top of the device is varied. The electrostatic potential between the localized states and the saddle point causes fluctuations of the saddle-point potential and thus fluctuations of the transmission probability of edge states. This simple model is studied numerically and compared with the observation.

Investigation of local ferroelectric and piezoelectric effects on mats of electrospun poly(vinylidene fluoride) (PVDF) fibers

NASA Astrophysics Data System (ADS)

Durgaprasad, P.; Hemalatha, J.

2018-04-01

Poly(vinylidene fluoride) (PVDF) fiber mat was synthesized by using electrospinning technique by using DMF/Acetone as mixed solvent. Structural and functional group studies were studied by using X-ray diffraction (XRD) and Fourier-transform infrared (FTIR) spectroscopy respectively. The morphology of the fiber mat was investigated by using scanning electron microscopy (SEM) which revealed the formation of uniform fibers with an average diameter of 500nm. The local ferroelectric, piezo electric properties and also the domain switching of the fiber mats were investigated by Dynamic Contact Electrostatic Force Microscopy (DC-EFM) studies. The peizoelectric/ferroelectric response was recorded and analyzed.

Absolute Scale Quantitative Off-Axis Electron Holography at Atomic Resolution

NASA Astrophysics Data System (ADS)

Winkler, Florian; Barthel, Juri; Tavabi, Amir H.; Borghardt, Sven; Kardynal, Beata E.; Dunin-Borkowski, Rafal E.

2018-04-01

An absolute scale match between experiment and simulation in atomic-resolution off-axis electron holography is demonstrated, with unknown experimental parameters determined directly from the recorded electron wave function using an automated numerical algorithm. We show that the local thickness and tilt of a pristine thin WSe2 flake can be measured uniquely, whereas some electron optical aberrations cannot be determined unambiguously for a periodic object. The ability to determine local specimen and imaging parameters directly from electron wave functions is of great importance for quantitative studies of electrostatic potentials in nanoscale materials, in particular when performing in situ experiments and considering that aberrations change over time.

Graphene transport mediated by micropatterned substrates

NASA Astrophysics Data System (ADS)

Hinnefeld, J. Henry; Gill, Stephen T.; Mason, Nadya

2018-04-01

Engineered substrates offer a promising avenue towards graphene devices having tunable properties. In particular, topographically patterned substrates can expose unique behavior due to their ability to induce local variations in strain and electrostatic doping. However, to explore the range of possible science and applications, it is important to create topographic substrates that both have tunable features and are suitable for transport measurements. In this letter, we describe the fabrication of tunable, topographically patterned substrates suitable for transport measurements. We report both optical and transport measurements of graphene devices fabricated on these substrates and demonstrate the characteristic strain and local doping behavior induced by the topographic features.

Crop epigenetics and the molecular hardware of genotype × environment interactions.

PubMed

King, Graham J

2015-01-01

Crop plants encounter thermal environments which fluctuate on a diurnal and seasonal basis. Future climate resilient cultivars will need to respond to thermal profiles reflecting more variable conditions, and harness plasticity that involves regulation of epigenetic processes and complex genomic regulatory networks. Compartmentalization within plant cells insulates the genomic central processing unit within the interphase nucleus. This review addresses the properties of the chromatin hardware in which the genome is embedded, focusing on the biophysical and thermodynamic properties of DNA, histones and nucleosomes. It explores the consequences of thermal and ionic variation on the biophysical behavior of epigenetic marks such as DNA cytosine methylation (5mC), and histone variants such as H2A.Z, and how these contribute to maintenance of chromatin integrity in the nucleus, while enabling specific subsets of genes to be regulated. Information is drawn from theoretical molecular in vitro studies as well as model and crop plants and incorporates recent insights into the role epigenetic processes play in mediating between environmental signals and genomic regulation. A preliminary speculative framework is outlined, based on the evidence of what appears to be a cohesive set of interactions at molecular, biophysical and electrostatic level between the various components contributing to chromatin conformation and dynamics. It proposes that within plant nuclei, general and localized ionic homeostasis plays an important role in maintaining chromatin conformation, whilst maintaining complex genomic regulation that involves specific patterns of epigenetic marks. More generally, reversible changes in DNA methylation appear to be consistent with the ability of nuclear chromatin to manage variation in external ionic and temperature environment. Whilst tentative, this framework provides scope to develop experimental approaches to understand in greater detail the internal environment of plant nuclei. It is hoped that this will generate a deeper understanding of the molecular mechanisms underlying genotype × environment interactions that may be beneficial for long-term improvement of crop performance in less predictable climates.

Crop epigenetics and the molecular hardware of genotype × environment interactions

PubMed Central

King, Graham J.

2015-01-01

Crop plants encounter thermal environments which fluctuate on a diurnal and seasonal basis. Future climate resilient cultivars will need to respond to thermal profiles reflecting more variable conditions, and harness plasticity that involves regulation of epigenetic processes and complex genomic regulatory networks. Compartmentalization within plant cells insulates the genomic central processing unit within the interphase nucleus. This review addresses the properties of the chromatin hardware in which the genome is embedded, focusing on the biophysical and thermodynamic properties of DNA, histones and nucleosomes. It explores the consequences of thermal and ionic variation on the biophysical behavior of epigenetic marks such as DNA cytosine methylation (5mC), and histone variants such as H2A.Z, and how these contribute to maintenance of chromatin integrity in the nucleus, while enabling specific subsets of genes to be regulated. Information is drawn from theoretical molecular in vitro studies as well as model and crop plants and incorporates recent insights into the role epigenetic processes play in mediating between environmental signals and genomic regulation. A preliminary speculative framework is outlined, based on the evidence of what appears to be a cohesive set of interactions at molecular, biophysical and electrostatic level between the various components contributing to chromatin conformation and dynamics. It proposes that within plant nuclei, general and localized ionic homeostasis plays an important role in maintaining chromatin conformation, whilst maintaining complex genomic regulation that involves specific patterns of epigenetic marks. More generally, reversible changes in DNA methylation appear to be consistent with the ability of nuclear chromatin to manage variation in external ionic and temperature environment. Whilst tentative, this framework provides scope to develop experimental approaches to understand in greater detail the internal environment of plant nuclei. It is hoped that this will generate a deeper understanding of the molecular mechanisms underlying genotype × environment interactions that may be beneficial for long-term improvement of crop performance in less predictable climates. PMID:26594221

Electrostatically screened, voltage-controlled electrostatic chuck

DOEpatents

Klebanoff, Leonard Elliott

2001-01-01

Employing an electrostatically screened, voltage-controlled electrostatic chuck particularly suited for holding wafers and masks in sub-atmospheric operations will significantly reduce the likelihood of contaminant deposition on the substrates. The electrostatic chuck includes (1) an insulator block having a outer perimeter and a planar surface adapted to support the substrate and comprising at least one electrode (typically a pair of electrodes that are embedded in the insulator block), (2) a source of voltage that is connected to the at least one electrode, (3) a support base to which the insulator block is attached, and (4) a primary electrostatic shield ring member that is positioned around the outer perimeter of the insulator block. The electrostatic chuck permits control of the voltage of the lithographic substrate; in addition, it provides electrostatic shielding of the stray electric fields issuing from the sides of the electrostatic chuck. The shielding effectively prevents electric fields from wrapping around to the upper or front surface of the substrate, thereby eliminating electrostatic particle deposition.

An observation of LHR noise with banded structure by the sounding rocket S29 Barium-GEOS

NASA Technical Reports Server (NTRS)

Koskinen, H. E. J.; Holmgren, G.; Kintner, P. M.

1982-01-01

The measurement of electrostatic and obviously locally produced noise near the lower hybrid frequency made by the sounding rocket S29 Barium-GEOS is reported. The noise is strongly related to the spin of the rocket and reaches well below the local lower hybrid resonance frequency. Above the altitude of 300 km the noise shows banded structure roughly organized by the hydrogen cyclotron frequency. Simultaneously with the banded structure, a signal near the hydrogen cyclotron frequency is detected. This signal is also spin related. The characteristics of the noise suggest that it is locally generated by the rocket payload disturbing the plasma. If this interpretation is correct we expect plasma wave experiments on other spacecrafts, e.g., the space shuttle to observe similar phenomena.

Localized aurora beyond the auroral oval

NASA Astrophysics Data System (ADS)

Frey, Harald U.

2007-03-01

Aurora is the result of the interaction between precipitating energetic electrons and protons with the upper atmosphere. Viewed from space, it generally occurs in continuous and diffuse ovals of light around the geomagnetic poles. Additionally, there are localized regions of aurora that are unrelated to the ovals and exhibit different morphological, spatial, and temporal properties. Some of these localized aurorae are detached from the oval poleward or equatorward of it. Others are located within the oval and are brighter than the surrounding diffuse aurora. Many of them occur only during preferred solar wind conditions and orientations of the interplanetary magnetic field. This review describes the different localized aurorae and their particle sources in the plasma sheet, at the plasmapause, or at the magnetopause. Their origin is still not completely understood, and the study of aurorae can teach a great deal about their underlying physical processes of reconnection, electrostatic acceleration, or wave-particle interactions.

Long-pore Electrostatics in Inward-rectifier Potassium Channels

PubMed Central

Robertson, Janice L.; Palmer, Lawrence G.; Roux, Benoît

2008-01-01

Inward-rectifier potassium (Kir) channels differ from the canonical K+ channel structure in that they possess a long extended pore (∼85 Å) for ion conduction that reaches deeply into the cytoplasm. This unique structural feature is presumably involved in regulating functional properties specific to Kir channels, such as conductance, rectification block, and ligand-dependent gating. To elucidate the underpinnings of these functional roles, we examine the electrostatics of an ion along this extended pore. Homology models are constructed based on the open-state model of KirBac1.1 for four mammalian Kir channels: Kir1.1/ROMK, Kir2.1/IRK, Kir3.1/GIRK, and Kir6.2/KATP. By solving the Poisson-Boltzmann equation, the electrostatic free energy of a K+ ion is determined along each pore, revealing that mammalian Kir channels provide a favorable environment for cations and suggesting the existence of high-density regions in the cytoplasmic domain and cavity. The contribution from the reaction field (the self-energy arising from the dielectric polarization induced by the ion's charge in the complex geometry of the pore) is unfavorable inside the long pore. However, this is well compensated by the electrostatic interaction with the static field arising from the protein charges and shielded by the dielectric surrounding. Decomposition of the static field provides a list of residues that display remarkable correspondence with existing mutagenesis data identifying amino acids that affect conduction and rectification. Many of these residues demonstrate interactions with the ion over long distances, up to 40 Å, suggesting that mutations potentially affect ion or blocker energetics over the entire pore. These results provide a foundation for understanding ion interactions in Kir channels and extend to the study of ion permeation, block, and gating in long, cation-specific pores. PMID:19001143

Toward a more complete understanding of noncovalent interactions involving aromatic rings.

PubMed

Wheeler, Steven E; Bloom, Jacob W G

2014-08-14

Noncovalent interactions involving aromatic rings, which include π-stacking interactions, anion-π interactions, and XH-π interactions, among others, are ubiquitous in chemical and biochemical systems. Despite dramatic advances in our understanding of these interactions over the past decade, many aspects of these noncovalent interactions have only recently been uncovered, with many questions remaining. We summarize our computational studies aimed at understanding the impact of substituents and heteroatoms on these noncovalent interactions. In particular, we discuss our local, direct interaction model of substituent effects in π-stacking interactions. In this model, substituent effects are dominated by electrostatic interactions of the local dipoles associated with the substituents and the electric field of the other ring. The implications of the local nature of substituent effects on π-stacking interactions in larger systems are discussed, with examples given for complexes with carbon nanotubes and a small graphene model, as well as model stacked discotic systems. We also discuss related issues involving the interpretation of electrostatic potential (ESP) maps. Although ESP maps are widely used in discussions of noncovalent interactions, they are often misinterpreted. Next, we provide an alternative explanation for the origin of anion-π interactions involving substituted benzenes and N-heterocycles, and show that these interactions are well-described by simple models based solely on charge-dipole interactions. Finally, we summarize our recent work on the physical nature of substituent effects in XH-π interactions. Together, these results paint a more complete picture of noncovalent interactions involving aromatic rings and provide a firm conceptual foundation for the rational exploitation of these interactions in a myriad of chemical contexts.

Design and optimization of a modular setup for measurements of three-dimensional spin polarization with ultrafast pulsed sources.

PubMed

Pincelli, T; Petrov, V N; Brajnik, G; Ciprian, R; Lollobrigida, V; Torelli, P; Krizmancic, D; Salvador, F; De Luisa, A; Sergo, R; Gubertini, A; Cautero, G; Carrato, S; Rossi, G; Panaccione, G

2016-03-01

ULTRASPIN is an apparatus devoted to the measurement of the spin polarization (SP) of electrons ejected from solid surfaces in a UHV environment. It is designed to exploit ultrafast light sources (free electron laser or laser high harmonic generation) and to perform (photo)electron spin analysis by an arrangement of Mott scattering polarimeters that measure the full SP vector. The system consists of two interconnected UHV vessels: one for surface science sample cleaning treatments, e-beam deposition of ultrathin films, and low energy electron diffraction/AES characterization. The sample environment in the polarimeter allows for cryogenic cooling and in-operando application of electric and magnetic fields. The photoelectrons are collected by an electrostatic accelerator and transport lens that form a periaxial beam that is subsequently directed by a Y-shaped electrostatic deflector to either one of the two orthogonal Mott polarimeters. The apparatus has been designed to operate in the extreme conditions of ultraintense single-X-ray pulses as originated by free electron lasers (up to 1 kHz), but it allows also for the single electron counting mode suitable when using statistical sources such as synchrotron radiation, cw-laser, or e-gun beams (up to 150 kcps).

Design and optimization of a modular setup for measurements of three-dimensional spin polarization with ultrafast pulsed sources

NASA Astrophysics Data System (ADS)

Pincelli, T.; Petrov, V. N.; Brajnik, G.; Ciprian, R.; Lollobrigida, V.; Torelli, P.; Krizmancic, D.; Salvador, F.; De Luisa, A.; Sergo, R.; Gubertini, A.; Cautero, G.; Carrato, S.; Rossi, G.; Panaccione, G.

2016-03-01

ULTRASPIN is an apparatus devoted to the measurement of the spin polarization (SP) of electrons ejected from solid surfaces in a UHV environment. It is designed to exploit ultrafast light sources (free electron laser or laser high harmonic generation) and to perform (photo)electron spin analysis by an arrangement of Mott scattering polarimeters that measure the full SP vector. The system consists of two interconnected UHV vessels: one for surface science sample cleaning treatments, e-beam deposition of ultrathin films, and low energy electron diffraction/AES characterization. The sample environment in the polarimeter allows for cryogenic cooling and in-operando application of electric and magnetic fields. The photoelectrons are collected by an electrostatic accelerator and transport lens that form a periaxial beam that is subsequently directed by a Y-shaped electrostatic deflector to either one of the two orthogonal Mott polarimeters. The apparatus has been designed to operate in the extreme conditions of ultraintense single-X-ray pulses as originated by free electron lasers (up to 1 kHz), but it allows also for the single electron counting mode suitable when using statistical sources such as synchrotron radiation, cw-laser, or e-gun beams (up to 150 kcps).

Design and optimization of a modular setup for measurements of three-dimensional spin polarization with ultrafast pulsed sources

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

Pincelli, T., E-mail: pincelli@iom.cnr.it; Rossi, G.; Laboratorio TASC, IOM-CNR, S.S. 14 km 163.5, Basovizza, 34149 Trieste

2016-03-15

ULTRASPIN is an apparatus devoted to the measurement of the spin polarization (SP) of electrons ejected from solid surfaces in a UHV environment. It is designed to exploit ultrafast light sources (free electron laser or laser high harmonic generation) and to perform (photo)electron spin analysis by an arrangement of Mott scattering polarimeters that measure the full SP vector. The system consists of two interconnected UHV vessels: one for surface science sample cleaning treatments, e-beam deposition of ultrathin films, and low energy electron diffraction/AES characterization. The sample environment in the polarimeter allows for cryogenic cooling and in-operando application of electric andmore » magnetic fields. The photoelectrons are collected by an electrostatic accelerator and transport lens that form a periaxial beam that is subsequently directed by a Y-shaped electrostatic deflector to either one of the two orthogonal Mott polarimeters. The apparatus has been designed to operate in the extreme conditions of ultraintense single-X-ray pulses as originated by free electron lasers (up to 1 kHz), but it allows also for the single electron counting mode suitable when using statistical sources such as synchrotron radiation, cw-laser, or e-gun beams (up to 150 kcps).« less

Study on the shrinkage behavior and conductivity of silver microwires during electrostatic field assisted sintering

NASA Astrophysics Data System (ADS)

Shangguan, Lei; Ma, Liuhong; Li, Mengke; Peng, Wei; Zhong, Yinghui; Su, Yufeng; Duan, Zhiyong

2018-05-01

An electrostatic field was applied to sintering Ag microwires to achieve a more compact structure and better conductivity. The shrinkage behavior of Ag microwires shows anisotropy, since bigger particle sizes, less micropores and smoother surfaces were observed in the direction of the electrostatic field in comparsion with the direction perpendicular to the electrostatic field, and the shrinkage rate of Ag microwires in the direction of electrostatic field improves about 2.4% with the electrostatic field intensity of 800 V cm‑1. The electrostatic field assisted sintering model of Ag microwires is proposed according to thermal diffuse dynamics analysis and experimental research. Moreover, the grain size of Ag microwres sintered with electrostatic field increases with the electrostatic field intensity and reaches 113 nm when the electrostatic field intensity is 800 V cm‑1, and the resistivity decreases to 2.07  ×  10‑8 Ω m as well. This method may overcome the restriction of metal wires which fabricated by the pseudoplastic metal nanoparticle fluid and be used as interconnects in nanoimprint lithography.

Conformational flexibility of domain III of annexin V: the effect of pH and binding to membrane-water interfaces

NASA Astrophysics Data System (ADS)

Sopkova, Jana; Vincent, Michel; Takahashi, Maza; Lewit-Bentley, Anita; Gallay, Jacques

1999-05-01

Steady-state and time-resolved fluorescence of the single tryptophan residue (W187) of annexin V show that the conformation and the dynamics of domain III are strongly modified upon binding of the protein to negatively charged phospholipid vesicles in the presence of calcium, or upon incorporation into reverse micelles of water/sodium bis(2- ethylhexyl) sulfosuccinate (AOT) in iso-octane. In the protein at neutral pH, W187 is slightly mobile and buried in a hydrophobic pocket. It becomes more mobile and is moved in a more polar environment when the protein interacts with the model membranes. In each condition, the heterogeneity of the fluorescence intensity decay of W187 is likely due to the co- existence of local conformers with different dynamics. A similar change of conformation and dynamics can be provoked by mild acidic pH. This suggests that electrostatic interactions are important for the folding of domain III. An interplay of salt bridges implying charged amino-acid side-chains at the protein surface in domain III can be observed in the crystal structure. Local pH modifications at the membrane surface can therefore be responsible for the observed conformational change. The high flexibility of domain III in the membrane- bound protein suggests moreover that this domain may not be crucial for the interaction of the protein with the membrane, in agreement with recent atomic force microscope results (Reviakine et al., 1998, J. Struct. Biol. 121, 356-362).

A nonlinear electrostatic potential change in the T-system of skeletal muscle detected under passive recording conditions using potentiometric dyes

PubMed Central

1990-01-01

Voltage-sensing dyes were used to examine the electrical behavior of the T-system under passive recording conditions similar to those commonly used to detect charge movement. These conditions are designed to eliminate all ionic currents and render the T-system potential linear with respect to the command potential applied at the surface membrane. However, we found an unexpected nonlinearity in the relationship between the dye signal from the T-system and the applied clamp potential. An additional voltage- and time-dependent optical signal appears over the same depolarizing range of potentials where change movement and mechanical activation occur. This nonlinearity is not associated with unblocked ionic currents and cannot be attributed to lack of voltage clamp control of the T-system, which appears to be good under these conditions. We propose that a local electrostatic potential change occurs in the T-system upon depolarization. An electrostatic potential would not be expected to extend beyond molecular distances of the membrane and therefore would be sensed by a charged dye in the membrane but not by the voltage clamp, which responds solely to the potential of the bulk solution. Results obtained with different dyes suggest that the location of the phenomena giving rise to the extra absorbance change is either intramembrane or at the inner surface of the T-system membrane. PMID:2299329

The structural requirements of organophosphorus insecticides (OPI) for reducing chicken embryo NAD(+) content in OPI-induced teratogenesis in chickens.

PubMed

Seifert, Josef

2016-05-01

The objective of this study was to determine the structural requirements of organophosphorus insecticides (OPI) for reducing chicken embryo nicotinamide adenine dinucleotide (NAD(+)) content in OPI-induced teratogenesis and compare them with those needed for OPI inhibition of yolk sac membrane kynurenine formamidase (KFase), the proposed primary target for OPI teratogens in chicken embryos. The comparative molecular field analysis (COMFA) of three-dimensional quantitative structure-activity relationship (3D QSAR) revealed the electrostatic and steric fields as good predictors of OPI structural requirements to reduce NAD(+) content in chicken embryos. The dominant electrostatic interactions were localized at nitrogen-1, nitrogen-3, nitrogen of 2-amino substituent of the pyrimidinyl of pyrimidinyl phosphorothioates, and at the oxygen of crotonamide carbonyl in crotonamide phosphates. Bulkiness of the substituents at carbon-6 of the pyrimidinyls and/or N-substituents of crotonamides was the steric structural component that contributed to superiority of those OPI for reducing embryonic NAD(+) levels. Both electrostatic and steric requirements are similar to those defined in our previous study for OPI inhibition of chicken embryo yolk sac membrane KFase. The findings of this study provide another piece of evidence for the cause-and-effect relationship between yolk sac membrane KFase inhibition and reduced embryo NAD(+) content in NAD-associated OPI-induced teratogenesis in chickens. Copyright © 2015 Elsevier Inc. All rights reserved.

Lightning energetics: Estimates of energy dissipation in channels, channel radii, and channel-heating risetimes

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

Borovsky, J.E.

1998-05-01

In this report, several lightning-channel parameters are calculated with the aid of an electrodynamic model of lightning. The electrodynamic model describes dart leaders and return strokes as electromagnetic waves that are guided along conducting lightning channels. According to the model, electrostatic energy is delivered to the channel by a leader, where it is stored around the outside of the channel; subsequently, the return stroke dissipates this locally stored energy. In this report this lightning-energy-flow scenario is developed further. Then the energy dissipated per unit length in lightning channels is calculated, where this quantity is now related to the linear chargemore » density on the channel, not to the cloud-to-ground electrostatic potential difference. Energy conservation is then used to calculate the radii of lightning channels: their initial radii at the onset of return strokes and their final radii after the channels have pressure expanded. Finally, the risetimes for channel heating during return strokes are calculated by defining an energy-storage radius around the channel and by estimating the radial velocity of energy flow toward the channel during a return stroke. In three appendices, values for the linear charge densities on lightning channels are calculated, estimates of the total length of branch channels are obtained, and values for the cloud-to-ground electrostatic potential difference are estimated. {copyright} 1998 American Geophysical Union« less

Assessment of environmental effects on Space Station Freedom Electrical Power System

NASA Technical Reports Server (NTRS)

Lu, Cheng-Yi; Nahra, Henry K.

1991-01-01

Analyses of EPS (electrical power system) interactions with the LEO (low earth orbit) environment are described. The results of these analyses will support EPS design so as to be compatible with the natural and induced environments and to meet power, lifetime, and performance requirements. The environmental impacts to the Space Station Freedom EPS include aerodynamic drag, atomic oxygen erosion, ultraviolet degradation, VXB effect, ionizing radiation dose and single event effects, electromagnetic interference, electrostatic discharge, plasma interactions (ion sputtering, arcing, and leakage current), meteoroid and orbital debris threats, thermal cycling effects, induced current and voltage potential differences in the SSF due to induced electric field, and contamination degradation.

Protein electrostatics: a review of the equations and methods used to model electrostatic equations in biomolecules--applications in biotechnology.

PubMed

Neves-Petersen, Maria Teresa; Petersen, Steffen B

2003-01-01

The molecular understanding of the initial interaction between a protein and, e.g., its substrate, a surface or an inhibitor is essentially an understanding of the role of electrostatics in intermolecular interactions. When studying biomolecules it is becoming increasingly evident that electrostatic interactions play a role in folding, conformational stability, enzyme activity and binding energies as well as in protein-protein interactions. In this chapter we present the key basic equations of electrostatics necessary to derive the equations used to model electrostatic interactions in biomolecules. We will also address how to solve such equations. This chapter is divided into two major sections. In the first part we will review the basic Maxwell equations of electrostatics equations called the Laws of Electrostatics that combined will result in the Poisson equation. This equation is the starting point of the Poisson-Boltzmann (PB) equation used to model electrostatic interactions in biomolecules. Concepts as electric field lines, equipotential surfaces, electrostatic energy and when can electrostatics be applied to study interactions between charges will be addressed. In the second part we will arrive at the electrostatic equations for dielectric media such as a protein. We will address the theory of dielectrics and arrive at the Poisson equation for dielectric media and at the PB equation, the main equation used to model electrostatic interactions in biomolecules (e.g., proteins, DNA). It will be shown how to compute forces and potentials in a dielectric medium. In order to solve the PB equation we will present the continuum electrostatic models, namely the Tanford-Kirkwood and the modified Tandord-Kirkwood methods. Priority will be given to finding the protonation state of proteins prior to solving the PB equation. We also present some methods that can be used to map and study the electrostatic potential distribution on the molecular surface of proteins. The combination of graphical visualisation of the electrostatic fields combined with knowledge about the location of key residues on the protein surface allows us to envision atomic models for enzyme function. Finally, we exemplify the use of some of these methods on the enzymes of the lipase family.

Probing effects of pH change on dynamic response of Claudin-2 mediated adhesion using single molecule force spectroscopy.

PubMed

Lim, Tong Seng; Vedula, Sri Ram Krishna; Hui, Shi; Kausalya, P Jaya; Hunziker, Walter; Lim, Chwee Teck

2008-08-15

Claudins belong to a large family of transmembrane proteins that localize at tight junctions (TJs) where they play a central role in regulating paracellular transport of solutes and nutrients across epithelial monolayers. Their ability to regulate the paracellular pathway is highly influenced by changes in extracellular pH. However, the effect of changes in pH on the strength and kinetics of claudin mediated adhesion is poorly understood. Using atomic force microscopy, we characterized the kinetic properties of homophilic trans-interactions between full length recombinant GST tagged Claudin-2 (Cldn2) under different pH conditions. In measurements covering three orders of magnitude change in force loading rate of 10(2)-10(4) pN/s, the Cldn2/Cldn2 force spectrum (i.e., unbinding force versus loading rate) revealed a fast and a slow loading regime that characterized a steep inner activation barrier and a wide outer activation barrier throughout pH range of 4.5-8. Comparing to the neutral condition (pH 6.9), differences in the inner energy barriers for the dissociation of Cldn2/Cldn2 mediated interactions at acidic and alkaline environments were found to be <0.65 k(B)T, which is much lower than the outer dissociation energy barrier (>1.37 k(B)T). The relatively stable interaction of Cldn2/Cldn2 in neutral environment suggests that electrostatic interactions may contribute to the overall adhesion strength of Cldn2 interactions. Our results provide an insight into the changes in the inter-molecular forces and adhesion kinetics of Cldn2 mediated interactions in acidic, neutral and alkaline environments.

Investigation of Electrostatic Accelerometer in HUST for Space Science Missions

NASA Astrophysics Data System (ADS)

Bai, Yanzheng; Hu, Ming; Li, Gui; Liu, Li; Qu, Shaobo; Wu, Shuchao; Zhou, Zebing

2014-05-01

High-precision electrostatic accelerometers are significant payload in CHAMP, GRACE and GOCE gravity missions to measure the non-gravitational forces. In our group, space electrostatic accelerometer and inertial sensor based on the capacitive sensors and electrostatic control technique has been investigated for space science research in China such as testing of equivalence principle (TEPO), searching non-Newtonian force in micrometer range, satellite Earth's field recovery and so on. In our group, a capacitive position sensor with a resolution of 10-7pF/Hz1/2 and the μV/Hz1/2 level electrostatic actuator are developed. The fiber torsion pendulum facility is adopt to measure the parameters of the electrostatic controlled inertial sensor such as the resolution, and the electrostatic stiffness, the cross couple between different DOFs. Meanwhile, high voltage suspension and free fall methods are applied to verify the function of electrostatic accelerometer. Last, the engineering model of electrostatic accelerometer has been developed and tested successfully in space and preliminary results are present.

Comparison of Air Impaction and Electrostatic Dust Collector Sampling Methods to Assess Airborne Fungal Contamination in Public Buildings.

PubMed

Normand, Anne-Cécile; Ranque, Stéphane; Cassagne, Carole; Gaudart, Jean; Sallah, Kankoé; Charpin, Denis-André; Piarroux, Renaud

2016-03-01

Many ailments can be linked to exposure to indoor airborne fungus. However, obtaining a precise measurement of airborne fungal levels is complicated partly due to indoor air fluctuations and non-standardized techniques. Electrostatic dust collector (EDC) sampling devices have been used to measure a wide range of airborne analytes, including endotoxins, allergens, β-glucans, and microbial DNA in various indoor environments. In contrast, viable mold contamination has only been assessed in highly contaminated environments such as farms and archive buildings. This study aimed to assess the use of EDCs, compared with repeated air-impactor measurements, to assess airborne viable fungal flora in moderately contaminated indoor environments. Indoor airborne fungal flora was cultured from EDCs and daily air-impaction samples collected in an office building and a daycare center. The quantitative fungal measurements obtained using a single EDC significantly correlated with the cumulative measurement of nine daily air impactions. Both methods enabled the assessment of fungal exposure, although a few differences were observed between the detected fungal species and the relative quantity of each species. EDCs were also used over a 32-month period to monitor indoor airborne fungal flora in a hospital office building, which enabled us to assess the impact of outdoor events (e.g. ground excavations) on the fungal flora levels on the indoor environment. In conclusion, EDC-based measurements provided a relatively accurate profile of the viable airborne flora present during a sampling period. In particular, EDCs provided a more representative assessment of fungal levels compared with single air-impactor sampling. The EDC technique is also simpler than performing repetitive air-impaction measures over the course of several consecutive days. EDC is a versatile tool for collecting airborne samples and was efficient for measuring mold levels in indoor environments. © The Author 2015. Published by Oxford University Press on behalf of the British Occupational Hygiene Society.

Electrostatics in protein–protein docking

PubMed Central

Heifetz, Alexander; Katchalski-Katzir, Ephraim; Eisenstein, Miriam

2002-01-01

A novel geometric-electrostatic docking algorithm is presented, which tests and quantifies the electrostatic complementarity of the molecular surfaces together with the shape complementarity. We represent each molecule to be docked as a grid of complex numbers, storing information regarding the shape of the molecule in the real part and information regarding the electrostatic character of the molecule in the imaginary part. The electrostatic descriptors are derived from the electrostatic potential of the molecule. Thus, the electrostatic character of the molecule is represented as patches of positive, neutral, or negative values. The potential for each molecule is calculated only once and stored as potential spheres adequate for exhaustive rotation/translation scans. The geometric-electrostatic docking algorithm is applied to 17 systems, starting form the structures of the unbound molecules. The results—in terms of the complementarity scores of the nearly correct solutions, their ranking in the lists of sorted solutions, and their statistical uniqueness—are compared with those of geometric docking, showing that the inclusion of electrostatic complementarity in docking is very important, in particular in docking of unbound structures. Based on our results, we formulate several "good electrostatic docking rules": The geometric-electrostatic docking procedure is more successful than geometric docking when the potential patches are large and when the potential extends away from the molecular surface and protrudes into the solvent. In contrast, geometric docking is recommended when the electrostatic potential around the molecules to be docked appears homogenous, that is, with a similar sign all around the molecule. PMID:11847280

Electrostatic potential map modelling with COSY Infinity

NASA Astrophysics Data System (ADS)

Maloney, J. A.; Baartman, R.; Planche, T.; Saminathan, S.

2016-06-01

COSY Infinity (Makino and Berz, 2005) is a differential-algebra based simulation code which allows accurate calculation of transfer maps to arbitrary order. COSY's existing internal procedures were modified to allow electrostatic elements to be specified using an array of field potential data from the midplane. Additionally, a new procedure was created allowing electrostatic elements and their fringe fields to be specified by an analytic function. This allows greater flexibility in accurately modelling electrostatic elements and their fringe fields. Applied examples of these new procedures are presented including the modelling of a shunted electrostatic multipole designed with OPERA, a spherical electrostatic bender, and the effects of different shaped apertures in an electrostatic beam line.

pKa cycling of the general acid/base in glycoside hydrolase families 33 and 34.

PubMed

Yu, Haibo; Griffiths, Thomas M

2014-03-28

Glycoside hydrolase families 33 and 34 catalyse the hydrolysis of terminal sialic acid residues from sialyl oligosaccharides and glycoconjugates with a net retention of the stereochemistry at the anomeric centre. It is generally believed that the conserved aspartic acid in the active site functions as a general acid to protonate the hydroxyl group of the departing aglycone during glycosylation, and then as a general base to facilitate the nucleophilic attack of the water molecule on the intermediate state during the deglycosylation reaction. The dual role of the general acid/base places specific demands upon its protonation state, and thus pKa values. However, it is not fully understood how this catalytic residue can achieve such pKa cycling during catalysis. We present both MM and combined QM/MM simulations to characterise the pKa values of the proposed catalytic general acid/base in the glycoside hydrolase families 33 and 34. Collectively, our study suggests that the binding of anionic substrates and the local solvation properties along with the neutralisation of the nearby glutamic acid upon glycosylation modulate the electrostatic environment around the general acid/base to achieve its proper protonation states.

Effect of protonation of the N-acetyl neuraminic acid residue of sialyl Lewis(X): a molecular orbital study with insights into its binding properties toward the carbohydrate recognition domain of E-selectin.

PubMed

Pichierri, Fabio; Matsuo, Yo

2002-08-01

Semiempirical molecular orbital (MO) calculations with an implicit treatment of the water environment were employed in order to assess whether the sialyl Lewis(X) (sLe(X)) tetrasaccharide binds to E-selectin in the anionic or neutral (i.e., protonated) state. The analysis of the frontier molecular orbitals, electrostatic potential surfaces, and conformational behavior of the sugar indicates that its neutral form possesses the necessary characteristics for binding. In particular, the LUMO level of the neutral sLe(X) molecule is localized both on the carboxylic group of the N-acetyl neuraminic acid (NeuNAc) residue and on the nearby glycosidic linkage. These two moieties interact with the Arg97 residue of E-selectin, as revealed by a recent crystal structure analysis of the E-selectin/sLe(X) complex. The energetics of this specific interaction was investigated with the aid of ab initio Hartree-Fock MO calculations, which resulted in a BSSE-corrected binding energy of 16.63 kcal/mol. Our observations could open up new perspectives in the design of sLe(X) mimics.

Fluorescence study of protein-lipid complexes with a new symmetric squarylium probe.

PubMed

Ioffe, Valeriya M; Gorbenko, Galyna P; Deligeorgiev, Todor; Gadjev, Nikolai; Vasilev, Aleksey

2007-06-01

The novel symmetric squarylium derivative SQ-1 has been synthesized and tested for its sensitivity to the formation of protein-lipid complexes. SQ-1 binding to the model membranes composed of zwitterionic lipid phosphatidylcholine (PC) and its mixtures with anionic lipid cardiolipin (CL) in different molar ratios was found to be controlled mainly by hydrophobic interactions. Lysozyme (Lz) and ribonuclease A (RNase) exerted an influence on the probe association with lipid vesicles resulting presumably from the competition between SQ-1 and the proteins for bilayer free volume and modification of its properties. The magnitude of this effect was much higher for lysozyme which may stem from the amphipathy of protein alpha-helix involved in the membrane binding. Varying membrane composition provides evidence for the dye sensitivity to both hydrophobic and electrostatic protein-lipid interactions. Fluorescence anisotropy studies uncovered the restriction of SQ-1 rotational mobility in lipid environment in the presence of Lz and RNase being indicative of the incorporation of the proteins into bilayer interior. The results of binding, fluorescence quenching and kinetic experiments suggested lysozyme-induced local lipid demixing upon protein association with negatively charged membranes with threshold concentration of CL for the lipid demixing being 10 mol%.

The physics of W transport illuminated by recent progress in W density diagnostics at ASDEX Upgrade

NASA Astrophysics Data System (ADS)

Odstrcil, T.; Pütterich, T.; Angioni, C.; Bilato, R.; Gude, A.; Odstrcil, M.; ASDEX Upgrade Team; the EUROfusion MST1 Team

2018-01-01

Due to the high mass and charge of the heavy ions, centrifugal and electrostatic forces cause a significant variation in their poloidal density. The impact of these forces on the poloidal density profile of tungsten was investigated utilizing the detailed two-dimensional SXR emissivity profiles from the ASDEX Upgrade tokamak. The perturbation in the electrostatic potential generated by magnetic trapping of the non-thermal ions from neutral beam injection was found to be responsible for significant changes in the poloidal distribution of tungsten ions. An excellent match with the results from fast particle modeling was obtained, validating the model for the poloidal fast particle distribution. Additionally, an enhancement of the neoclassical transport due to an outboard side impurity localization was measured in the experiment when analyzing the tungsten flux between sawtooth crashes. A qualitative match with neoclassical modeling was found, demonstrating the possibility of minimizing neoclassical transport by an optimization of the poloidal asymmetry profile of the impurity.

MMS Observations of Ion-Scale Magnetic Island in the Magnetosheath Turbulent Plasma

NASA Technical Reports Server (NTRS)

Huang, S. Y.; Sahraoui, F.; Retino, A.; Contel, O. Le; Yuan, Z. G.; Chasapis, A.; Aunai, N.; Breuillard, H.; Deng, X. H.; Zhou, M.;

Regulation of anionic lipids in binary membrane upon the adsorption of polyelectrolyte: A Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Duan, Xiaozheng; Li, Yunqi; Zhang, Ran; Shi, Tongfei; An, Lijia; Huang, Qingrong

2013-06-01

We employ Monte Carlo simulations to investigate the interaction between an adsorbing linear flexible cationic polyelectrolyte and a binary fluid membrane. The membrane contains neutral phosphatidyl-choline, PC) and multivalent anionic (phosphatidylinositol, PIP2) lipids. We systematically study the influences of the solution ionic strength, the chain length and the bead charge density of the polyelectrolyte on the lateral rearrangement and the restricted mobility of the multivalent anionic lipids in the membrane. Our findings show that, the cooperativity effect and the electrostatic interaction of the polyelectrolyte beads can significantly affect the segregation extent and the concentration gradients of the PIP2 molecules, and further cooperate to induce the complicated hierarchical mobility behaviors of PIP2 molecules. In addition, when the polyelectrolyte brings a large amount of charges, it can form a robust electrostatic well to trap all PIP2 and results in local overcharge of the membrane. This work presents a mechanism to explain the membrane heterogeneity formation induced by the adsorption of charged macromolecule.

Electric field induced sheeting and breakup of dielectric liquid jets

NASA Astrophysics Data System (ADS)

Khoshnevis, Ahmad; Tsai, Scott S. H.; Esmaeilzadeh, Esmaeil

2014-01-01

We report experimental observations of the controlled deformation of a dielectric liquid jet subjected to a local high-voltage electrostatic field in the direction normal to the jet. The jet deforms to the shape of an elliptic cylinder upon application of a normal electrostatic field. As the applied electric field strength is increased, the elliptic cylindrical jet deforms permanently into a flat sheet, and eventually breaks-up into droplets. We interpret this observation—the stretch of the jet is in the normal direction to the applied electric field—qualitatively using the Taylor-Melcher leaky dielectric theory, and develop a simple scaling model that predicts the critical electric field strength for the jet-to-sheet transition. Our model shows a good agreement with experimental results, and has a form that is consistent with the classical drop deformation criterion in the Taylor-Melcher theory. Finally, we statistically analyze the resultant droplets from sheet breakup, and find that increasing the applied electric field strength improves droplet uniformity and reduces droplet size.

Applying electric field to charged and polar particles between metallic plates: extension of the Ewald method.

PubMed

Takae, Kyohei; Onuki, Akira

2013-09-28

We develop an efficient Ewald method of molecular dynamics simulation for calculating the electrostatic interactions among charged and polar particles between parallel metallic plates, where we may apply an electric field with an arbitrary size. We use the fact that the potential from the surface charges is equivalent to the sum of those from image charges and dipoles located outside the cell. We present simulation results on boundary effects of charged and polar fluids, formation of ionic crystals, and formation of dipole chains, where the applied field and the image interaction are crucial. For polar fluids, we find a large deviation of the classical Lorentz-field relation between the local field and the applied field due to pair correlations along the applied field. As general aspects, we clarify the difference between the potential-fixed and the charge-fixed boundary conditions and examine the relationship between the discrete particle description and the continuum electrostatics.

Characterization of the Electrostatic Environment of Launchers

NASA Astrophysics Data System (ADS)

Soyah, Jamila; Mantion, Pascal; Herlem, Yannick

2016-05-01

The purpose of this study was to update knowledge in characterization of the electrostatic environment of launchers in order to be able to propose reductions of design constraints.The first part of this study showed that flashover discharges are the most energetic discharges likely to occur on a launcher. They are mostly due to accumulations of charges by triboelectricity on the external surface of the launcher while flying through clouds containing a lot of small solid particles.Actually flashover discharges are mitigated by limiting the surface's resistance of dielectric materials such as thermal protection set on the external skin of the launcher, thanks to antistatic paints that avoid significant accumulations of charges.But this specified limitation leads to a lot of non- conformances during production phases and, as a result, this leads to additional costs and delays in launches campaigns. That is why on-ground tests have been defined in order to assess the accessibility of a relaxation of those specifications, which would reduce non-conformances.On-ground tests have been carried out, in the second part, on samples of thermal protections covered with antistatic paints with different degraded values of surface resistance. These tests aimed at checking in which conditions a surface discharge can occur in order to deduce a relationship between characteristics of the samples (surface resistance, half-discharge time) and the occurrence of a surface discharge, at ambient pressure and at low pressure.In the third part, in-flight experiments have been defined in order to confirm some hypotheses considered in the study and to assess some parameters in a more accurate way like the incoming charges density per surface unit or the voltage between stages when they get separated, in order to assess more accurately whether the unwinding equalization wire dedicated to maintain the electrostatic balance between stages is necessary or not.

Dependence of field-aligned electron precipitation on season, altitude and pitch angle

NASA Technical Reports Server (NTRS)

Berko, F. W.; Hoffman, R. A.

1973-01-01

The occurrence of field-aligned 2.3 keV electron precipitation was examined by using data from more than 7500 orbits of the polar-orbiting satellite, OGO-4. The frequency of occurrence of field aligned precipitation was highest at actual pitch angles between 7 and 10 deg, being highest in the winter months, at highest satellite altitudes. Acceleration by a localized parallel electric field established by electrostatic charge layers is proposed to explain particle observations.

Insight into the reactive properties of newly synthesized 1,2,4-triazole derivative by combined experimental (FT-IR and FR-Raman) and theoretical (DFT and MD) study

NASA Astrophysics Data System (ADS)

Mary, Y. Sheena; Al-Omary, Fatmah A. M.; Mostafa, Gamal A. E.; El-Emam, Ali A.; Manjula, P. S.; Sarojini, B. K.; Narayana, B.; Armaković, Stevan; Armaković, Sanja J.; Van Alsenoy, C.

2017-08-01

The vibrational spectral analysis has been carried out on 4-[(E)-(4-hydroxybenzylidene)amino]-3-methyl-1H-1,2,4-triazole-5(4H)-thione (HBAMTT) in order explore the chemical and pharmacological properties. The most important reactive sites have been identified employing molecular electrostatic potential map. Nonlinear optical properties are identified and the first hyperpolarizability is 80.35 times that of urea, which is standard NLO material. The molecular activity is studied from the dislocation of the frontier molecular orbitals and NBO analysis is carried to gain an insight into the charge transfer within the molecular system. Using molecular electrostatic potential map, the electrophilic and nucleophilic sites are identified. Title molecule was further investigated from the aspect of local reactivity properties by calculations of average local ionization energies (ALIE) and Fukui functions. Vulnerability towards autoxidation and hydrolysis mechanisms has been assessed thanks to the calculations of bond dissociation energies (BDE) and radial distribution functions (RDF), respectively. This information was also valuable for the initial investigation of degradation properties of the title molecule. Thanks to the molecular docking studies, it can be concluded that docked ligand forms a stable complex with AChE and could be used as a new drug for the Alzheimer's disease, myasthenia gravis and glaucoma.

MEASURING COLLISIONLESS DAMPING IN HELIOSPHERIC PLASMAS USING FIELD–PARTICLE CORRELATIONS

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

Klein, K. G.; Howes, G. G.

2016-08-01

An innovative field–particle correlation technique is proposed that uses single-point measurements of the electromagnetic fields and particle velocity distribution functions to investigate the net transfer of energy from fields to particles associated with the collisionless damping of turbulent fluctuations in weakly collisional plasmas, such as the solar wind. In addition to providing a direct estimate of the local rate of energy transfer between fields and particles, it provides vital new information about the distribution of that energy transfer in velocity space. This velocity-space signature can potentially be used to identify the dominant collisionless mechanism responsible for the damping of turbulentmore » fluctuations in the solar wind. The application of this novel field–particle correlation technique is illustrated using the simplified case of the Landau damping of Langmuir waves in an electrostatic 1D-1V Vlasov–Poisson plasma, showing that the procedure both estimates the local rate of energy transfer from the electrostatic field to the electrons and indicates the resonant nature of this interaction. Modifications of the technique to enable single-point spacecraft measurements of fields and particles to diagnose the collisionless damping of turbulent fluctuations in the solar wind are discussed, yielding a method with the potential to transform our ability to maximize the scientific return from current and upcoming spacecraft missions, such as the Magnetospheric Multiscale ( MMS ) and Solar Probe Plus missions.« less

Wind tunnel simulation of Martian sand storms

NASA Technical Reports Server (NTRS)

Greeley, R.

1980-01-01

The physics and geological relationships of particles driven by the wind under near Martian conditions were examined in the Martian Surface Wind Tunnel. Emphasis was placed on aeolian activity as a planetary process. Threshold speeds, rates of erosion, trajectories of windblown particles, and flow fields over various landforms were among the factors considered. Results of experiments on particles thresholds, rates of erosion, and the effects of electrostatics on particles in the aeolian environment are presented.

Internal Charging

NASA Technical Reports Server (NTRS)

Minow, Joseph I.

2014-01-01

(1) High energy (>100keV) electrons penetrate spacecraft walls and accumulate in dielectrics or isolated conductors; (2) Threat environment is energetic electrons with sufficient flux to charge circuit boards, cable insulation, and ungrounded metal faster than charge can dissipate; (3) Accumulating charge density generates electric fields in excess of material breakdown strenght resulting in electrostatic discharge; and (4) System impact is material damage, discharge currents inside of spacecraft Faraday cage on or near critical circuitry, and RF noise.

Electrostatic Discharge (ESD) Susceptibility of Electronic Devices

DTIC Science & Technology

1983-01-01

determined by knowing the thermal environment in which the component is to operate. However, ESD is not that predictable . It is considered a random... predicted where a part may experience an ESD pulse during usage? (3) What effect does stressing a device with different models have on its propensity for...relatively low ESO threshold voltages (i.e., < 7000 volts) tend to be consistently high compared with their predicted level using EMP data. But at

Pulsational mode fluctuations and their basic conservation laws

NASA Astrophysics Data System (ADS)

Borah, B.; Karmakar, P. K.

2015-01-01

We propose a theoretical hydrodynamic model for investigating the basic features of nonlinear pulsational mode stability in a partially charged dust molecular cloud within the framework of the Jeans homogenization assumption. The inhomogeneous cloud is modeled as a quasi-neutral multifluid consisting of the warm electrons, warm ions, and identical inertial cold dust grains with partial ionization in a neutral gaseous background. The grain-charge is assumed not to vary in the fluctuation evolution time scale. The active inertial roles of the thermal species are included. We apply a standard multiple scaling technique centered on the gravito-electrostatic equilibrium to understand the fluctuations on the astrophysical scales of space and time. This is found that electrostatic and self-gravitational eigenmodes co-exist as diverse solitary spectral patterns governed by a pair of Korteweg-de Vries (KdV) equations. In addition, all the relevant classical conserved quantities associated with the KdV system under translational invariance are methodologically derived and numerically analyzed. A full numerical shape-analysis of the fluctuations, scale lengths and perturbed densities with multi-parameter variation of judicious plasma conditions is carried out. A correlation of the perturbed densities and gravito-electrostatic spectral patterns is also graphically indicated. It is demonstrated that the solitary mass, momentum and energy densities also evolve like solitary spectral patterns which remain conserved throughout the spatiotemporal scales of the fluctuation dynamics. Astrophysical and space environments significant to our results are briefly highlighted.

Pcetk: A pDynamo-based Toolkit for Protonation State Calculations in Proteins.

PubMed

Feliks, Mikolaj; Field, Martin J

2015-10-26

Pcetk (a pDynamo-based continuum electrostatic toolkit) is an open-source, object-oriented toolkit for the calculation of proton binding energetics in proteins. The toolkit is a module of the pDynamo software library, combining the versatility of the Python scripting language and the efficiency of the compiled languages, C and Cython. In the toolkit, we have connected pDynamo to the external Poisson-Boltzmann solver, extended-MEAD. Our goal was to provide a modern and extensible environment for the calculation of protonation states, electrostatic energies, titration curves, and other electrostatic-dependent properties of proteins. Pcetk is freely available under the CeCILL license, which is compatible with the GNU General Public License. The toolkit can be found on the Web at the address http://github.com/mfx9/pcetk. The calculation of protonation states in proteins requires a knowledge of pKa values of protonatable groups in aqueous solution. However, for some groups, such as protonatable ligands bound to protein, the pKa aq values are often difficult to obtain from experiment. As a complement to Pcetk, we revisit an earlier computational method for the estimation of pKa aq values that has an accuracy of ± 0.5 pKa-units or better. Finally, we verify the Pcetk module and the method for estimating pKa aq values with different model cases.

Addition of Electrostatic Forces to EDEM with Applications to Triboelectrically Charged Particles

NASA Technical Reports Server (NTRS)

Hogue, Michael D.; Calle, Carlos; Curry, David

2008-01-01

Tribocharging of particles is common in many processes including fine powder handling and mixing, printer toner transport and dust extraction. In a lunar environment with its high vacuum and lack of water, electrostatic forces are an important factor to consider when designing and operating equipment. Dust mitigation and management is critical to safe and predictable performance of people and equipment. The extreme nature of lunar conditions makes it difficult and costly to carryout experiments on earth which are necessary to better understand how particles gather and transfer charge between each other and with equipment surfaces. DEM (Discrete Element Modeling) provides an excellent virtual laboratory for studying tribocharging of particles as well as for design of devices for dust mitigation and for other purposes related to handling and processing of lunar regolith. Theoretical and experimental work has been performed pursuant to incorporating screened Coulombic electrostatic forces into EDEM Tm, a commercial DEM software package. The DEM software is used to model the trajectories of large numbers of particles for industrial particulate handling and processing applications and can be coupled with other solvers and numerical models to calculate particle interaction with surrounding media and force fields. In this paper we will present overview of the theoretical calculations and experimental data and their comparison to the results of the DEM simulations. We will also discuss current plans to revise the DEM software with advanced electrodynamic and mechanical algorithms.

Electrostatics-driven shape transitions in soft shells.

PubMed

Jadhao, Vikram; Thomas, Creighton K; Olvera de la Cruz, Monica

2014-09-02

Manipulating the shape of nanoscale objects in a controllable fashion is at the heart of designing materials that act as building blocks for self-assembly or serve as targeted drug delivery carriers. Inducing shape deformations by controlling external parameters is also an important way of designing biomimetic membranes. In this paper, we demonstrate that electrostatics can be used as a tool to manipulate the shape of soft, closed membranes by tuning environmental conditions such as the electrolyte concentration in the medium. Using a molecular dynamics-based simulated annealing procedure, we investigate charged elastic shells that do not exchange material with their environment, such as elastic membranes formed in emulsions or synthetic nanocontainers. We find that by decreasing the salt concentration or increasing the total charge on the shell's surface, the spherical symmetry is broken, leading to the formation of ellipsoids, discs, and bowls. Shape changes are accompanied by a significant lowering of the electrostatic energy and a rise in the surface area of the shell. To substantiate our simulation findings, we show analytically that a uniformly charged disc has a lower Coulomb energy than a sphere of the same volume. Further, we test the robustness of our results by including the effects of charge renormalization in the analysis of the shape transitions and find the latter to be feasible for a wide range of shell volume fractions.

Modeling the acid-base surface chemistry of montmorillonite.

PubMed

Bourg, Ian C; Sposito, Garrison; Bourg, Alain C M

2007-08-15

Proton uptake on montmorillonite edge surfaces can control pore water pH, solute adsorption, dissolution kinetics and clay colloid behavior in engineered clay barriers and natural weathering environments. Knowledge of proton uptake reactions, however, is currently limited by strong discrepancies between reported montmorillonite titration data sets and by conflicting estimates of edge structure, reactivity and electrostatics. In the present study, we show that the apparent discrepancy between titration data sets results in large part from the widespread use of an erroneous assumption of zero specific net proton surface charge at the onset of titration. Using a novel simulation scheme involving a surface chemistry model to simulate both pretreatment and titration, we find that montmorillonite edge surface chemistry models that account for the "spillover" of electrostatic potential from basal onto edge surfaces and for the stabilization of deprotonated Al-Si bridging sites through bond-length relaxation at the edge surface can reproduce key features of the best available experimental titration data (the influence of pretreatment conditions on experimental results, the absence of a point of zero salt effect, buffer capacity in the acidic pH range). However, no combination of current models of edge surface structure, reactivity and electrostatics can quantitatively predict, without fitted parameters, the experimental titration data over the entire range of pH (4.5 to 9) and ionic strength (0.001 to 0.5 mol dm(-3)) covered by available data.

Recovery of ferrous and nonferrous metal from ASR by physical separation

NASA Astrophysics Data System (ADS)

Kim, Min-gyu; Han, Oh-hyung; Park, Chul-hyun

2017-04-01

A recycle ratio of waste automobiles in Korea is low, compared to that of the advanced countries. Especially in its recycle, separation of automotive shredder residue (ASR), the residual fraction of approximate 25% obtained after dismantling and shredding from waste car, is needed. However ASR is cannot be effectively separated due to its heterogeneous materials and coated or laminated complexes and then is largely deposited in land-fill sites as waste. In this study ASR was separated by a series of physical processing operations such as comminution, air classification and magnetic separation and electrostatic separations. In particular it focuses on estimating the optimal conditions of magnetic and electrostatic separations for improving the separation efficiency of valuable ferrous and non-ferrous metals such as iron (Fe), aluminum, copper and etc. In magnetic separation, 91.5% Fe grade and 91% recovery could be obtained at conditions of particle size under 10mm and magnetic intensity of 400 gauss. In corona electrostatic separation for recovering nonferrous metals, a grade of 79.2% and recovery of 90.7% could be successfully achieved under conditions of -6mm particle size, 50kV electrode potential, 35rpm drum speed and 20 degree splitter position, respectively. Acknowledgments This study was supported by the R&D Center for Valuable Recycling (Global-Top R&BD Program) of the Ministry of Environment. (Project No. 2016002250001)

Electrostatics, structure prediction, and the energy landscapes for protein folding and binding.

PubMed

Tsai, Min-Yeh; Zheng, Weihua; Balamurugan, D; Schafer, Nicholas P; Kim, Bobby L; Cheung, Margaret S; Wolynes, Peter G

2016-01-01

While being long in range and therefore weakly specific, electrostatic interactions are able to modulate the stability and folding landscapes of some proteins. The relevance of electrostatic forces for steering the docking of proteins to each other is widely acknowledged, however, the role of electrostatics in establishing specifically funneled landscapes and their relevance for protein structure prediction are still not clear. By introducing Debye-Hückel potentials that mimic long-range electrostatic forces into the Associative memory, Water mediated, Structure, and Energy Model (AWSEM), a transferable protein model capable of predicting tertiary structures, we assess the effects of electrostatics on the landscapes of thirteen monomeric proteins and four dimers. For the monomers, we find that adding electrostatic interactions does not improve structure prediction. Simulations of ribosomal protein S6 show, however, that folding stability depends monotonically on electrostatic strength. The trend in predicted melting temperatures of the S6 variants agrees with experimental observations. Electrostatic effects can play a range of roles in binding. The binding of the protein complex KIX-pKID is largely assisted by electrostatic interactions, which provide direct charge-charge stabilization of the native state and contribute to the funneling of the binding landscape. In contrast, for several other proteins, including the DNA-binding protein FIS, electrostatics causes frustration in the DNA-binding region, which favors its binding with DNA but not with its protein partner. This study highlights the importance of long-range electrostatics in functional responses to problems where proteins interact with their charged partners, such as DNA, RNA, as well as membranes. © 2015 The Protein Society.

Arcing in Leo and Geo Simulated Environments: Comparative Analysis

NASA Technical Reports Server (NTRS)

Vayner, Boris V.; Ferguson, Dale C.; Galofaro, Joel TY.

2006-01-01

Comprehensive tests of two solar array samples in simulated Low Earth Orbit (LEO) and Geosynchronous Orbit (GEO) environments have demonstrated that the arc inception voltage was 2-3 times lower in the LEO plasma than in the GEO vacuum. Arc current pulse wave forms are also essentially different in these environments. Moreover, the wide variations of pulse forms do not allow introducing the definition of a "standard arc wave form" even in GEO conditions. Visual inspection of the samples after testing in a GEO environment revealed considerable damage on coverglass surfaces and interconnects. These harmful consequences can be explained by the discharge energy being one order of magnitude higher in vacuum than in background plasma. The tests also revealed a potential danger of powerful electrostatic discharges that could be initiated on the solar array surface of a satellite in GEO during the ignition of an arcjet thruster.

Effects of dielectric inhomogeneity on electrostatic twist rigidity of a helical biomolecule in Debye-Hückel regime

NASA Astrophysics Data System (ADS)

Rezaie-Dereshgi, Amir; Mohammad-Rafiee, Farshid

2018-04-01

The electrostatic interactions play a crucial role in biological systems. Here we consider an impermeable dielectric molecule in the solvent with a different dielectric constant. The electrostatic free energy in the problem is studied in the Debye-Hückel regime using the analytical Green function that is calculated in the paper. Using this electrostatic free energy, we study the electrostatic contribution to the twist rigidity of a double stranded helical molecule such as a DNA and an actin filament. The dependence of the electrostatic twist rigidity of the molecule to the dielectric inhomogeneity, structural parameters, and the salt concentration is studied. It is shown that, depending on the parameters, the electrostatic twist rigidity could be positive or negative.