Hydrolysis-controlled protein adsorption and antifouling behaviors of mixed charged self-assembled monolayer: A molecular simulation study.

PubMed

Liu, Jie; Zhou, Jian

2016-08-01

Understanding the mechanism of the antimicrobial and antifouling properties of mixed charged materials is of great significance. The interactions between human gamma fibrinogen (γFg) and mixed carboxylic methyl ether-terminated (COOCH3-) and trimethylamino-terminated (N(CH3)3(+)-) SAMs and the influence of hydrolysis were studied by molecular simulations. After hydrolysis, the mixed SAMs exhibit behaviors from antimicrobial to antifouling, since the COOCH3-thiols were translated into carboxylic acid (COO(-)-) terminated thiols, which carried a net charge of -1 e. Simulation results showed that the main differences between COOCH3-/N(CH3)3(+)-SAM and COO(-)-/N(CH3)3(+)-SAM are the charged property and the hydration layer above the surface. γFg could stably adsorb on the positively-charged COOCH3-/N(CH3)3(+)-SAM. The adsorption behavior is mainly induced by the strong electrostatic attraction. There is a single hydration layer bound to the surface, which is related to the N(CH3)3(+) groups. The van der Waals repulsion between γFg and the single hydration layer are not strong enough to compensate the strong electrostatic attraction. After hydrolysis, the positively-charged SAM was transferred to a neutral mixed charged surface, the electrostatic attraction between γFg and the surface disappears. Meanwhile, the SAM surface is covered by double hydration layers, which is induced by the N(CH3)3(+) and COO(-) groups; water molecules around COO(-) groups are obviously denser than that around N(CH3)3(+) groups. With the combined contribution from double hydration layers and the vanishment of electrostatic attraction, γFg is forced to desorb from the surface. After hydrolysis, the internal structure of mixed SAM appears more ordered due to the electrostatic interactions between charged groups on the top of SAMs. The antimicrobial and antifouling materials are of great importance in many biological applications. The strong hydration property of surfaces and the interactions between proteins and surfaces play a key role in resisting protein adsorption. The mixed SAMs, constructed from a 1:1 combination of COOCH3- and N(CH3)3(+)-terminated thiols, can induce protein adsorption mainly through the electrostatic interaction. When the COOCH3-terminated thiols were hydrolyzed to negatively charged COO(-)-terminated thiols, the mixed-charged SAMs switched from antimicrobial to antifouling. Due to the strong hydration property of the mixed charged SAMs, the adsorbed γFg moved away from the surface. Understanding the interactions between protein and mixed-charged SAMs in the atomistic level is important for the practical design and development of new antimicrobial and antifouling materials. Copyright © 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Structure and stability of charged colloid-nanoparticle mixtures

NASA Astrophysics Data System (ADS)

Weight, Braden M.; Denton, Alan R.

2018-03-01

Physical properties of colloidal materials can be modified by addition of nanoparticles. Within a model of like-charged mixtures of particles governed by effective electrostatic interactions, we explore the influence of charged nanoparticles on the structure and thermodynamic phase stability of charge-stabilized colloidal suspensions. Focusing on salt-free mixtures of particles of high size and charge asymmetry, interacting via repulsive Yukawa effective pair potentials, we perform molecular dynamics simulations and compute radial distribution functions and static structure factors. Analysis of these structural properties indicates that increasing the charge and concentration of nanoparticles progressively weakens correlations between charged colloids. We show that addition of charged nanoparticles to a suspension of like-charged colloids can induce a colloidal crystal to melt and can facilitate aggregation of a fluid suspension due to attractive van der Waals interactions. We attribute the destabilizing influence of charged nanoparticles to enhanced screening of electrostatic interactions, which weakens repulsion between charged colloids. This interpretation is consistent with recent predictions of an effective interaction theory of charged colloid-nanoparticle mixtures.

Effect of electrostatic interactions on the ultrafiltration behavior of charged bacterial capsular polysaccharides.

PubMed

Hadidi, Mahsa; Buckley, John J; Zydney, Andrew L

2016-11-01

Charged polysaccharides are used in the food industry, as cosmetics, and as vaccines. The viscosity, thermodynamics, and hydrodynamic properties of these charged polysaccharides are known to be strongly dependent on the solution ionic strength because of both inter- and intramolecular electrostatic interactions. The goal of this work was to quantitatively describe the effect of these electrostatic interactions on the ultrafiltration behavior of several charged capsular polysaccharides obtained from Streptococcus pneumoniae and used in the production of Pneumococcus vaccines. Ultrafiltration data were obtained using various Biomax™ polyethersulfone membranes with different nominal molecular weight cutoffs. Polysaccharide transmission decreased with decreasing ionic strength primarily because of the expansion of the charged polysaccharide associated with intramolecular electrostatic repulsion. Data were in good agreement with a simple theoretical model based on solute partitioning in porous membranes, with the effective size of the different polysaccharide serotypes evaluated using size exclusion chromatography at the same ionic conditions. These results provide fundamental insights and practical guidelines for exploiting the effects of electrostatic interactions during the ultrafiltration of charged polysaccharides. © 2016 American Institute of Chemical Engineers Biotechnol. Prog., 32:1531-1538, 2016. © 2016 American Institute of Chemical Engineers.

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

A charge- and energy-conserving implicit, electrostatic particle-in-cell algorithm on mapped computational meshes

NASA Astrophysics Data System (ADS)

Chacón, L.; Chen, G.; Barnes, D. C.

2013-01-01

We describe the extension of the recent charge- and energy-conserving one-dimensional electrostatic particle-in-cell algorithm in Ref. [G. Chen, L. Chacón, D.C. Barnes, An energy- and charge-conserving, implicit electrostatic particle-in-cell algorithm, Journal of Computational Physics 230 (2011) 7018-7036] to mapped (body-fitted) computational meshes. The approach maintains exact charge and energy conservation properties. Key to the algorithm is a hybrid push, where particle positions are updated in logical space, while velocities are updated in physical space. The effectiveness of the approach is demonstrated with a challenging numerical test case, the ion acoustic shock wave. The generalization of the approach to multiple dimensions is outlined.

The influence of actuator materials and nozzle designs on electrostatic charge of pressurised metered dose inhaler (pMDI) formulations.

PubMed

Chen, Yang; Young, Paul M; Fletcher, David F; Chan, Hak Kim; Long, Edward; Lewis, David; Church, Tanya; Traini, Daniela

2014-05-01

To investigate the influence of different actuator materials and nozzle designs on the electrostatic charge properties of a series of solution metered dose inhaler (pMDI) aerosols. Actuators were manufactured with flat and cone nozzle designs using five different materials from the triboelectric series (Nylon, Polyethylene terephthalate, Polyethylene-High density, Polypropylene copolymer and Polytetrafluoroethylene). The electrostatic charge profiles of pMDI containing beclomethasone dipropionate (BDP) as model drug in HFA-134a propellant, with different concentrations of ethanol were studied. Electrostatic measurements were taken using a modified electrical low-pressure impactor (ELPI) and the deposited drug mass assayed chemically using HPLC. The charge profiles of HFA 134a alone have shown strong electronegativity with all actuator materials and nozzle designs, at an average of -1531.34 pC ± 377.34. The presence of co-solvent ethanol significantly reduced the negative charge magnitude. BDP reduced the suppressing effect of ethanol on the negative charging of the propellant. For all tested formulations, the flat nozzle design showed no significant differences in net charge between different actuator materials, whereas the charge profiles of cone designs followed the triboelectric series. The electrostatic charging profiles from a solution pMDI containing BDP and ethanol can be significantly influenced by the actuator material, nozzle design and formulation components. Ethanol concentration appears to have the most significant impact. Furthermore, BDP interactions with ethanol and HFA have an influence on the electrostatic charge of aerosols. By choosing different combinations of actuator materials and orifice design, the fine particle fractions of formulations can be altered.

An analytical particle mover for the charge- and energy-conserving, nonlinearly implicit, electrostatic particle-in-cell algorithm

NASA Astrophysics Data System (ADS)

Chen, G.; Chacón, L.

2013-08-01

We propose a 1D analytical particle mover for the recent charge- and energy-conserving electrostatic particle-in-cell (PIC) algorithm in Ref. [G. Chen, L. Chacón, D.C. Barnes, An energy- and charge-conserving, implicit, electrostatic particle-in-cell algorithm, Journal of Computational Physics 230 (2011) 7018-7036]. The approach computes particle orbits exactly for a given piece-wise linear electric field. The resulting PIC algorithm maintains the exact charge and energy conservation properties of the original algorithm, but with improved performance (both in efficiency and robustness against the number of particles and timestep). We demonstrate the advantageous properties of the scheme with a challenging multiscale numerical test case, the ion acoustic wave. Using the analytical mover as a reference, we demonstrate that the choice of error estimator in the Crank-Nicolson mover has significant impact on the overall performance of the implicit PIC algorithm. The generalization of the approach to the multi-dimensional case is outlined, based on a novel and simple charge conserving interpolation scheme.

Determination of Electron Optical Properties for Aperture Zoom Lenses Using an Artificial Neural Network Method.

PubMed

Isik, Nimet

2016-04-01

Multi-element electrostatic aperture lens systems are widely used to control electron or charged particle beams in many scientific instruments. By means of applied voltages, these lens systems can be operated for different purposes. In this context, numerous methods have been performed to calculate focal properties of these lenses. In this study, an artificial neural network (ANN) classification method is utilized to determine the focused/unfocused charged particle beam in the image point as a function of lens voltages for multi-element electrostatic aperture lenses. A data set for training and testing of ANN is taken from the SIMION 8.1 simulation program, which is a well known and proven accuracy program in charged particle optics. Mean squared error results of this study indicate that the ANN classification method provides notable performance characteristics for electrostatic aperture zoom lenses.

Electrostatic interaction between stereocilia: I. Its role in supporting the structure of the hair bundle.

PubMed

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

2000-12-01

This paper provides theoretical estimates for the forces of electrostatic interaction between adjacent stereocilia in auditory and vestibular hair cells. Estimates are given for parameters within the measured physiological range using constraints appropriate for the known geometry of the hair bundle. Stereocilia are assumed to possess an extended, negatively charged surface coat, the glycocalyx. Different charge distribution profiles within the glycocalyx are analysed. It is shown that charged glycocalices on the apical surface of the hair cells can support spatial separation between adjacent stereocilia in the hair bundles through electrostatic repulsion between stereocilia. The charge density profile within the glycocalyx is a crucial parameter. In fact, attraction instead of repulsion between adjacent stereocilia will be observed if the charge of the glycocalyx is concentrated near the membrane of the stereocilia, thereby making this type of charge distribution unlikely. 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 that have been recorded from the periphery of the auditory and vestibular systems.

Characterizing the Perfonnance of the Wheel Electrostatic Spectrometer

NASA Technical Reports Server (NTRS)

Johansen, Michael R.; Mackey, P. J.; Holbert, E.; Clements, J. S.; Calle, C. I.

2013-01-01

A Wheel Electrostatic Spectrometer has been developed as a surveying tool to be incorporated into a planetary rover design. Electrostatic sensors with various protruding cover insulators are embedded into a prototype rover wheel. When these insulators come into contact with a surface, a charge develops on the cover insulator through tribocharging. A charge spectrum is created by analyzing the accumulated charge on each of the dissimilar cover insulators. We eventually intend to prove charge spectra can be used o determine differences in planetary regolith properties. We tested the effects of residual surface charge on the cover insulators and discovered a need to discharge the sensor cover insulators after each revolution. We proved the repeatability of the measurements for this sensor package and found that the sensor repeatability lies within one standard deviation of the noise in the signal.

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

Profiling Charge Complementarity and Selectivity for Binding at the Protein Surface

PubMed Central

Sulea, Traian; Purisima, Enrico O.

2003-01-01

A novel analysis and representation of the protein surface in terms of electrostatic binding complementarity and selectivity is presented. The charge optimization methodology is applied in a probe-based approach that simulates the binding process to the target protein. The molecular surface is color coded according to calculated optimal charge or according to charge selectivity, i.e., the binding cost of deviating from the optimal charge. The optimal charge profile depends on both the protein shape and charge distribution whereas the charge selectivity profile depends only on protein shape. High selectivity is concentrated in well-shaped concave pockets, whereas solvent-exposed convex regions are not charge selective. This suggests the synergy of charge and shape selectivity hot spots toward molecular selection and recognition, as well as the asymmetry of charge selectivity at the binding interface of biomolecular systems. The charge complementarity and selectivity profiles map relevant electrostatic properties in a readily interpretable way and encode information that is quite different from that visualized in the standard electrostatic potential map of unbound proteins. PMID:12719221

Mathematical analysis of the boundary-integral based electrostatics estimation approximation for molecular solvation: exact results for spherical inclusions.

PubMed

Bardhan, Jaydeep P; Knepley, Matthew G

2011-09-28

We analyze the mathematically rigorous BIBEE (boundary-integral based electrostatics estimation) approximation of the mixed-dielectric continuum model of molecular electrostatics, using the analytically solvable case of a spherical solute containing an arbitrary charge distribution. Our analysis, which builds on Kirkwood's solution using spherical harmonics, clarifies important aspects of the approximation and its relationship to generalized Born models. First, our results suggest a new perspective for analyzing fast electrostatic models: the separation of variables between material properties (the dielectric constants) and geometry (the solute dielectric boundary and charge distribution). Second, we find that the eigenfunctions of the reaction-potential operator are exactly preserved in the BIBEE model for the sphere, which supports the use of this approximation for analyzing charge-charge interactions in molecular binding. Third, a comparison of BIBEE to the recent GBε theory suggests a modified BIBEE model capable of predicting electrostatic solvation free energies to within 4% of a full numerical Poisson calculation. This modified model leads to a projection-framework understanding of BIBEE and suggests opportunities for future improvements. © 2011 American Institute of Physics

Effect of Surface Termination on the Electonic Properties of LaNiO₃ Films

DOE PAGES

Kumah, Divine P.; Malashevich, Andrei; Disa, Ankit S.; ...

2014-11-06

The electronic and structural properties of thin LaNiO₃ films grown by using molecular beam epitaxy are studied as a function of the net ionic charge of the surface terminating layer. We demonstrate that electronic transport in nickelate heterostructures can be manipulated through changes in the surface termination due to a strong coupling of the surface electrostatic properties to the structural properties of the Ni—O bonds that govern electronic conduction. We observe experimentally and from first-principles theory an asymmetric response of the structural properties of the films to the sign of the surface charge, which results from a strong interplay betweenmore » electrostatic and mechanical boundary conditions governing the system. The structural response results in ionic buckling in the near-surface NiO₂ planes for films terminated with negatively charged NiO₂ and bulklike NiO₂ planes for films terminated with positively charged LaO planes. The ability to modify transport properties by the deposition of a single atomic layer can be used as a guiding principle for nanoscale device fabrication.« less

Tribo-charging properties of waste plastic granules in process of tribo-electrostatic separation.

PubMed

Li, Jia; Wu, Guiqing; Xu, Zhenming

2015-01-01

Plastic products can be found everywhere in people's daily life. With the consistent growth of plastic consumption, more and more plastic waste is generated. Considering the stable chemical and physics characteristics of plastic, regular waste management methods are not suitable for recycling economic strategy of each government, which has become a serious environmental problem. Recycling plastic waste is considered to be the best way to treat it, because it cannot only deduce the waste but also save the energy to produce new virgin plastic. Tribo-electrostatic separation is strongly recommended for plastic separation as it can preserve the original properties of plastic and has little additional pollution. In this study, plastic granules are generated by crushing plastic waste in waste electric and electronic equipment. The tribo-charging properties of plastic waste were studied by vibrating tribo-charging and cyclone tribo-charging. The triboelectric series obtained by vibrating was: (-)-PE-PS-PC-PVC-ABS-PP-(+), while the triboelectric series obtained by cyclone was (-)-PE-PS-PC-PVC-ABS-PP-(+). Further, the cyclone charging was more effective and stable than vibrating charging. The impact factors experiments showed that small particle size was better changed than large ones and were more suitable recycled by tribo-electrostatic separation. High relative humidity was identified as impede charging effect. The results of this study will help defining the operating parameters of subsequent separator. Copyright © 2014 Elsevier Ltd. All rights reserved.

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.

A fast multipole method combined with a reaction field for long-range electrostatics in molecular dynamics simulations: The effects of truncation on the properties of water

NASA Astrophysics Data System (ADS)

Mathias, Gerald; Egwolf, Bernhard; Nonella, Marco; Tavan, Paul

2003-06-01

We present a combination of the structure adapted multipole method with a reaction field (RF) correction for the efficient evaluation of electrostatic interactions in molecular dynamics simulations under periodic boundary conditions. The algorithm switches from an explicit electrostatics evaluation to a continuum description at the maximal distance that is consistent with the minimum image convention, and, thus, avoids the use of a periodic electrostatic potential. A physically motivated switching function enables charge clusters interacting with a given charge to smoothly move into the solvent continuum by passing through the spherical dielectric boundary surrounding this charge. This transition is complete as soon as the cluster has reached the so-called truncation radius Rc. The algorithm is used to examine the dependence of thermodynamic properties and correlation functions on Rc in the three point transferable intermolecular potential water model. Our test simulations on pure liquid water used either the RF correction or a straight cutoff and values of Rc ranging from 14 Å to 40 Å. In the RF setting, the thermodynamic properties and the correlation functions show convergence for Rc increasing towards 40 Å. In the straight cutoff case no such convergence is found. Here, in particular, the dipole-dipole correlation functions become completely artificial. The RF description of the long-range electrostatics is verified by comparison with the results of a particle-mesh Ewald simulation at identical conditions.

Tribo-charging properties of waste plastic granules in process of tribo-electrostatic separation

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

Li, Jia, E-mail: weee@sjtu.edu.cn; Wu, Guiqing; Xu, Zhenming

Highlights: • The cyclone charging was more effective and stable than vibrating charging. • The small particle size was better changed than large ones and was more suitable recycled by TES. • The drying pretreatment is good for improving the short-term charging effect. - Abstract: Plastic products can be found everywhere in people’s daily life. With the consistent growth of plastic consumption, more and more plastic waste is generated. Considering the stable chemical and physics characteristics of plastic, regular waste management methods are not suitable for recycling economic strategy of each government, which has become a serious environmental problem. Recyclingmore » plastic waste is considered to be the best way to treat it, because it cannot only deduce the waste but also save the energy to produce new virgin plastic. Tribo-electrostatic separation is strongly recommended for plastic separation as it can preserve the original properties of plastic and has little additional pollution. In this study, plastic granules are generated by crushing plastic waste in waste electric and electronic equipment. The tribo-charging properties of plastic waste were studied by vibrating tribo-charging and cyclone tribo-charging. The triboelectric series obtained by vibrating was: (−)-PE–PS–PC–PVC–ABS–PP-(+), while the triboelectric series obtained by cyclone was (−)-PE–PS–PC–PVC–ABS–PP-(+). Further, the cyclone charging was more effective and stable than vibrating charging. The impact factors experiments showed that small particle size was better changed than large ones and were more suitable recycled by tribo-electrostatic separation. High relative humidity was identified as impede charging effect. The results of this study will help defining the operating parameters of subsequent separator.« less

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.

Characterizing the Performance of the Wheel Electrostatic Spectrometer

NASA Technical Reports Server (NTRS)

Johansen, M. R.; Mackey, P. J.; Holbert, E.; Clements, J. S.; Calle, C. I.

2013-01-01

A Wheel Electrostatic Spectrometer has been developed as a surveying tool to be incorporated into a Martian rover design. Electrostatic sensors with various protruding cover insulators are embedded into a prototype rover wheel. When these insulators come into contact with a surface, a charge develops on the cover insulator through tribocharging. A charge spectrum is created by analyzing the accumulated charge on each of the dissimilar cover insulators. This charge spectrum can be used to determine differences in Martian regolith properties. In this study, we analyzed the repeatability of the measurements for this sensor package and found that the sensor repeatability lies within one standard deviation of the noise in the signal. In addition, we tested the need for neutralizing the surface charge on the cover insulators and discovered a need to discharge the sensor cover insulators after each revolution. Future work includes an electronics redesign to reduce noise and a Martian pressure static elimination tool that can be used to neutralize the charge on the sensor cover insulators after each wheel revolution.

The electrostatic properties of Fiber-Reinforced-Plastics double wall underground storage gasoline tanks

NASA Astrophysics Data System (ADS)

Li, Yipeng; Liu, Quanzhen; Meng, He; Sun, Lifu; Zhang, Yunpeng

2013-03-01

At present Fiber Reinforced Plastics (FRP) double wall underground storage gasoline tanks are wildly used. An FRP product with a resistance of more than 1011 Ω is a static non-conductor, so it is difficult for the static electricity in the FRP product to decay into the earth. In this paper an experimental system was built to simulate an automobile gasoline filling station. Some electrostatic parameters of the gasoline, including volume charge density, were tested when gasoline was unloaded into a FRP double wall underground storage tank. Measurements were taken to make sure the volume charge density in the oil-outlet was similar to the volume charge density in the tank. In most cases the volume charge density of the gasoline was more than 22.7 μC m-3, which is likely to cause electrostatic discharge in FRP double wall underground storage gasoline tanks. On the other hand, it would be hard to ignite the vapor by electrostatic discharge since the vapor pressure in the tanks is over the explosion limit. But when the tank is repaired or re-used, the operators must pay attention to the static electricity and some measurements should be taken to avoid electrostatic accident. Besides the relaxation time of charge in the FRP double wall gasoline storage tanks should be longer.

Molecular Dynamics Simulations on Gas-Phase Proteins with Mobile Protons: Inclusion of All-Atom Charge Solvation.

PubMed

Konermann, Lars

2017-08-31

Molecular dynamics (MD) simulations have become a key tool for examining the properties of electrosprayed protein ions. Traditional force fields employ static charges on titratable sites, whereas in reality, protons are highly mobile in gas-phase proteins. Earlier studies tackled this problem by adjusting charge patterns during MD runs. Within those algorithms, proton redistribution was subject to energy minimization, taking into account electrostatic and proton affinity contributions. However, those earlier approaches described (de)protonated moieties as point charges, neglecting charge solvation, which is highly prevalent in the gas phase. Here, we describe a mobile proton algorithm that considers the electrostatic contributions from all atoms, such that charge solvation is explicitly included. MD runs were broken down into 50 ps fixed-charge segments. After each segment, the electrostatics was reanalyzed and protons were redistributed. Challenges associated with computational cost were overcome by devising a streamlined method for electrostatic calculations. Avidin (a 504-residue protein complex) maintained a nativelike fold over 200 ns. Proton transfer and side chain rearrangements produced extensive salt bridge networks at the protein surface. The mobile proton technique introduced here should pave the way toward future studies on protein folding, unfolding, collapse, and subunit dissociation in the gas phase.

ELECTROSTATIC SURFACE STRUCTURES OF COAL AND MINERAL PARTICLES

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

NONE

It is the purpose of this research to study electrostatic charging mechanisms related to electrostatic beneficiation of coal with the goal of improving models of separation and the design of electrostatic separators. Areas addressed in this technical progress report are (a) electrostatic beneficiation of Pittsburgh #8 coal powders as a function of grind size and processing atmosphere; (b) the use of fluorescent micro-spheres to probe the charge distribution on the surfaces of coal particles; (c) the use of electrostatic beneficiation to recover unburned carbon from flyash; (d) the development of research instruments for investigation of charging properties of coal. Pittsburghmore » #8 powders were beneficiated as a function of grind size and under three atmosphere conditions: fresh ground in air , after 24 hours of air exposure, or under N2 atmosphere. The feed and processed powders were analyzed by a variety of methods including moisture, ash, total sulfur, and pyritic sulfur content. Mass distribution and cumulative charge of the processed powders were also measured. Fresh ground coal performed the best in electrostatic beneficiation. Results are compared with those of similar studies conducted on Pittsburgh #8 powders last year (April 1, 1997 to September 30, 1997). Polystyrene latex spheres were charged and deposited onto coal particles that had been passed through the electrostatic separator and collected onto insulating filters. The observations suggest bipolar charging of individual particles and patches of charge on the particles which may be associated with particular maceral types or with mineral inclusions. A preliminary investigation was performed on eletrostatic separation of unburned carbon particles from flyash. Approximately 25% of the flyash acquired positive charge in the copper tribocharger. This compares with 75% of fresh ground coal. The negatively charged material had a slightly reduced ash content suggesting some enrichment of carbonaceous material. There was also evidence that the carbon is present at a higher ratio in larger particles than in small particles. An ultraviolet photoelectron counter for use in ambient atmosphere is nearing completion. The counter will be used to measure work functions of different maceral and mineral types in the coal matrix. A Particle Image Analyzer for measuring size and charge of airborne particles is also under contruction and its current status is presented. A charged, monodisperse, droplet generator is also being constructed for calibration of the Particle Image Analyzer and other airborne particle analyzers in our labs.« less

Contribution of Electrostatics in the Fibril Stability of a Model Ionic-Complementary Peptide.

PubMed

Owczarz, Marta; Casalini, Tommaso; Motta, Anna C; Morbidelli, Massimo; Arosio, Paolo

2015-12-14

In this work we quantified the role of electrostatic interactions in the self-assembly of a model amphiphilic peptide (RADA 16-I) into fibrillar structures by a combination of size exclusion chromatography and molecular simulations. For the peptide under investigation, it is found that a net charge of +0.75 represents the ideal condition to promote the formation of regular amyloid fibrils. Lower net charges favor the formation of amorphous precipitates, while larger net charges destabilize the fibrillar aggregates and promote a reversible dissociation of monomers from the ends of the fibrils. By quantifying the dependence of the equilibrium constant of this reversible reaction on the pH value and the peptide net charge, we show that electrostatic interactions contribute largely to the free energy of fibril formation. The addition of both salt and a charged destabilizer (guanidinium hydrochloride) at moderate concentration (0.3-1 M) shifts the monomer-fibril equilibrium toward the fibrillar state. Whereas the first effect can be explained by charge screening of electrostatic repulsion only, the promotion of fibril formation in the presence of guanidinium hydrochloride is also attributed to modifications of the peptide conformation. The results of this work indicate that the global peptide net charge is a key property that correlates well with the fibril stability, although the peptide conformation and the surface charge distribution also contribute to the aggregation propensity.

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.

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.

Charge Segregation and Low Hydrophobicity Are Key Features of Ribosomal Proteins from Different Organisms*

PubMed Central

Fedyukina, Daria V.; Jennaro, Theodore S.; Cavagnero, Silvia

2014-01-01

Ribosomes are large and highly charged macromolecular complexes consisting of RNA and proteins. Here, we address the electrostatic and nonpolar properties of ribosomal proteins that are important for ribosome assembly and interaction with other cellular components and may influence protein folding on the ribosome. We examined 50 S ribosomal subunits from 10 species and found a clear distinction between the net charge of ribosomal proteins from halophilic and non-halophilic organisms. We found that ∼67% ribosomal proteins from halophiles are negatively charged, whereas only up to ∼15% of ribosomal proteins from non-halophiles share this property. Conversely, hydrophobicity tends to be lower for ribosomal proteins from halophiles than for the corresponding proteins from non-halophiles. Importantly, the surface electrostatic potential of ribosomal proteins from all organisms, especially halophiles, has distinct positive and negative regions across all the examined species. Positively and negatively charged residues of ribosomal proteins tend to be clustered in buried and solvent-exposed regions, respectively. Hence, the majority of ribosomal proteins is characterized by a significant degree of intramolecular charge segregation, regardless of the organism of origin. This key property enables the ribosome to accommodate proteins within its complex scaffold regardless of their overall net charge. PMID:24398678

Building better water models using the shape of the charge distribution of a water molecule

NASA Astrophysics Data System (ADS)

Dharmawardhana, Chamila Chathuranga; Ichiye, Toshiko

2017-11-01

The unique properties of liquid water apparently arise from more than just the tetrahedral bond angle between the nuclei of a water molecule since simple three-site models of water are poor at mimicking these properties in computer simulations. Four- and five-site models add partial charges on dummy sites and are better at modeling these properties, which suggests that the shape of charge distribution is important. Since a multipole expansion of the electrostatic potential describes a charge distribution in an orthogonal basis set that is exact in the limit of infinite order, multipoles may be an even better way to model the charge distribution. In particular, molecular multipoles up to the octupole centered on the oxygen appear to describe the electrostatic potential from electronic structure calculations better than four- and five-site models, and molecular multipole models give better agreement with the temperature and pressure dependence of many liquid state properties of water while retaining the computational efficiency of three-site models. Here, the influence of the shape of the molecular charge distribution on liquid state properties is examined by correlating multipoles of non-polarizable water models with their liquid state properties in computer simulations. This will aid in the development of accurate water models for classical simulations as well as in determining the accuracy needed in quantum mechanical/molecular mechanical studies and ab initio molecular dynamics simulations of water. More fundamentally, this will lead to a greater understanding of how the charge distribution of a water molecule leads to the unique properties of liquid water. In particular, these studies indicate that p-orbital charge out of the molecular plane is important.

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.

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.

Chain stiffness, salt valency, and concentration influences on titration curves of polyelectrolytes: Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Carnal, Fabrice; Stoll, Serge

2011-01-01

Monte Carlo simulations have been used to study two different models of a weak linear polyelectrolyte surrounded by explicit counterions and salt particles: (i) a rigid rod and (ii) a flexible chain. We focused on the influence of the pH, chain stiffness, salt concentration, and valency on the polyelectrolyte titration process and conformational properties. It is shown that chain acid-base properties and conformational properties are strongly modified when multivalent salt concentration variation ranges below the charge equivalence. Increasing chain stiffness allows to minimize intramolecular electrostatic monomer interactions hence improving the deprotonation process. The presence of di and trivalent salt cations clearly promotes the chain degree of ionization but has only a limited effect at very low salt concentration ranges. Moreover, folded structures of fully charged chains are only observed when multivalent salt at a concentration equal or above charge equivalence is considered. Long-range electrostatic potential is found to influence the distribution of charges along and around the polyelectrolyte backbones hence resulting in a higher degree of ionization and a lower attraction of counterions and salt particles at the chain extremities.

Chain stiffness, salt valency, and concentration influences on titration curves of polyelectrolytes: Monte Carlo simulations.

PubMed

Carnal, Fabrice; Stoll, Serge

2011-01-28

Monte Carlo simulations have been used to study two different models of a weak linear polyelectrolyte surrounded by explicit counterions and salt particles: (i) a rigid rod and (ii) a flexible chain. We focused on the influence of the pH, chain stiffness, salt concentration, and valency on the polyelectrolyte titration process and conformational properties. It is shown that chain acid-base properties and conformational properties are strongly modified when multivalent salt concentration variation ranges below the charge equivalence. Increasing chain stiffness allows to minimize intramolecular electrostatic monomer interactions hence improving the deprotonation process. The presence of di and trivalent salt cations clearly promotes the chain degree of ionization but has only a limited effect at very low salt concentration ranges. Moreover, folded structures of fully charged chains are only observed when multivalent salt at a concentration equal or above charge equivalence is considered. Long-range electrostatic potential is found to influence the distribution of charges along and around the polyelectrolyte backbones hence resulting in a higher degree of ionization and a lower attraction of counterions and salt particles at the chain extremities.

Modification of surface characteristic and tribo-electric properties of polymers by DBD plasma in atmospheric air

NASA Astrophysics Data System (ADS)

Bekkara, Mohammed Fethi; Dascalescu, Lucien; Benmimoun, Youcef; Zeghloul, Thami; Tilmatine, Amar; Zouzou, Noureddine

2018-01-01

The aim of this paper is to quantify the effects of dielectric barrier discharge (DBD) exposure on the physico-chemical and tribo-electric properties of polymers. The study was conducted in atmospheric air on polypropylene, polyethylene and polyvinyl-chloride. These three types of polymers are widely used in industry. The polymers were characterized by means of an optical profilometer, a fourier-transform infrared (FTIR) spectrometer and an electric charge measurement system. The latter is composed of a Faraday pail connected to an electrometer. The profilometer analyses showed that the DBD plasma treatment has increased the surface roughness of the three polymers. FTIR revealed that oxygen atoms and polar groups were grafted on their surfaces, thereby conferring them a hydrophilic character. The short (2 sec) DBD plasma treatment has considerably improved the electrostatic charge acquired by the polymers during electrostatic tribo-charging, while longer exposures conferred the polymer anti-static properties and decreased its tribo-charging capability. The correlation between the results of the physico-chemical analyses and the tribo-electric behavior has been discussed.

Emergence of a Stern Layer from the Incorporation of Hydration Interactions into the Gouy-Chapman Model of the Electrical Double Layer.

PubMed

Brown, Matthew A; Bossa, Guilherme Volpe; May, Sylvio

2015-10-27

In one of the most commonly used phenomenological descriptions of the electrical double layer, a charged solid surface and a diffuse region of mobile ions are separated from each other by a thin charge-depleted Stern layer. The Stern layer acts as a capacitor that improves the classical Gouy-Chapman model by increasing the magnitude of the surface potential and limiting the maximal counterion concentration. We show that very similar Stern-like properties of the diffuse double layer emerge naturally from adding a nonelectrostatic hydration repulsion to the electrostatic Coulomb potential. The interplay of electrostatic attraction and hydration repulsion of the counterions and the surface leads to the formation of a diffuse counterion layer that remains well separated from the surface. In addition, hydration repulsions between the ions limit and control the maximal ion concentration and widen the width of the diffuse double layer. Our mean-field model, which we express in terms of electrostatic and hydration potentials, is physically consistent and conceptually similar to the classical Gouy-Chapman model. It allows the incorporation of ion specificity, accounts for hydration properties of charged surfaces, and predicts Stern layer properties, which we analyze in terms of the effective size of the hydrated counterions.

Adsorption of charged protein residues on an inorganic nanosheet: Computer simulation of LDH interaction with ion channel

NASA Astrophysics Data System (ADS)

Tsukanov, Alexey A.; Psakhie, Sergey G.

2016-08-01

Quasi-two-dimensional and hybrid nanomaterials based on layered double hydroxides (LDH), cationic clays, layered oxyhydroxides and hydroxides of metals possess large specific surface area and strong electrostatic properties with permanent or pH-dependent electric charge. Such nanomaterials may impact cellular electrostatics, changing the ion balance, pH and membrane potential. Selective ion adsorption/exchange may alter the transmembrane electrochemical gradient, disrupting potential-dependent cellular processes. Cellular proteins as a rule have charged residues which can be effectively adsorbed on the surface of layered hydroxide based nanomaterials. The aim of this study is to attempt to shed some light on the possibility and mechanisms of protein "adhesion" an LDH nanosheet and to propose a new direction in anticancer medicine, based on physical impact and strong electrostatics. An unbiased molecular dynamics simulation was performed and the combined process free energy estimation (COPFEE) approach was used.

An anisotropic hydrogel with electrostatic repulsion between cofacially aligned nanosheets

NASA Astrophysics Data System (ADS)

Liu, Mingjie; Ishida, Yasuhiro; Ebina, Yasuo; Sasaki, Takayoshi; Hikima, Takaaki; Takata, Masaki; Aida, Takuzo

2015-01-01

Machine technology frequently puts magnetic or electrostatic repulsive forces to practical use, as in maglev trains, vehicle suspensions or non-contact bearings. In contrast, materials design overwhelmingly focuses on attractive interactions, such as in the many advanced polymer-based composites, where inorganic fillers interact with a polymer matrix to improve mechanical properties. However, articular cartilage strikingly illustrates how electrostatic repulsion can be harnessed to achieve unparalleled functional efficiency: it permits virtually frictionless mechanical motion within joints, even under high compression. Here we describe a composite hydrogel with anisotropic mechanical properties dominated by electrostatic repulsion between negatively charged unilamellar titanate nanosheets embedded within it. Crucial to the behaviour of this hydrogel is the serendipitous discovery of cofacial nanosheet alignment in aqueous colloidal dispersions subjected to a strong magnetic field, which maximizes electrostatic repulsion and thereby induces a quasi-crystalline structural ordering over macroscopic length scales and with uniformly large face-to-face nanosheet separation. We fix this transiently induced structural order by transforming the dispersion into a hydrogel using light-triggered in situ vinyl polymerization. The resultant hydrogel, containing charged inorganic structures that align cofacially in a magnetic flux, deforms easily under shear forces applied parallel to the embedded nanosheets yet resists compressive forces applied orthogonally. We anticipate that the concept of embedding anisotropic repulsive electrostatics within a composite material, inspired by articular cartilage, will open up new possibilities for developing soft materials with unusual functions.

An anisotropic hydrogel with electrostatic repulsion between cofacially aligned nanosheets.

PubMed

Liu, Mingjie; Ishida, Yasuhiro; Ebina, Yasuo; Sasaki, Takayoshi; Hikima, Takaaki; Takata, Masaki; Aida, Takuzo

2015-01-01

Machine technology frequently puts magnetic or electrostatic repulsive forces to practical use, as in maglev trains, vehicle suspensions or non-contact bearings. In contrast, materials design overwhelmingly focuses on attractive interactions, such as in the many advanced polymer-based composites, where inorganic fillers interact with a polymer matrix to improve mechanical properties. However, articular cartilage strikingly illustrates how electrostatic repulsion can be harnessed to achieve unparalleled functional efficiency: it permits virtually frictionless mechanical motion within joints, even under high compression. Here we describe a composite hydrogel with anisotropic mechanical properties dominated by electrostatic repulsion between negatively charged unilamellar titanate nanosheets embedded within it. Crucial to the behaviour of this hydrogel is the serendipitous discovery of cofacial nanosheet alignment in aqueous colloidal dispersions subjected to a strong magnetic field, which maximizes electrostatic repulsion and thereby induces a quasi-crystalline structural ordering over macroscopic length scales and with uniformly large face-to-face nanosheet separation. We fix this transiently induced structural order by transforming the dispersion into a hydrogel using light-triggered in situ vinyl polymerization. The resultant hydrogel, containing charged inorganic structures that align cofacially in a magnetic flux, deforms easily under shear forces applied parallel to the embedded nanosheets yet resists compressive forces applied orthogonally. We anticipate that the concept of embedding anisotropic repulsive electrostatics within a composite material, inspired by articular cartilage, will open up new possibilities for developing soft materials with unusual functions.

Development of a united-atom force field for 1-ethyl-3-methylimidazolium tetracyanoborate ionic liquid

NASA Astrophysics Data System (ADS)

Koller, Thomas; Ramos, Javier; Garrido, Nuno M.; Fröba, Andreas P.; Economou, Ioannis G.

2012-06-01

Three united-atom (UA) force fields are presented for the ionic liquid 1-ethyl-3-methylimidazolium tetracyanoborate, abbreviated as [EMIM]+[B(CN)4]-. The atomistic charges were calculated based on the restrained electrostatic potential (RESP) of the isolated ions (abbreviated as force field 1, FF-1) and the ensemble averaged RESP (EA-RESP) method from the most stable ion pair configurations obtained by MP2/6-31G*+ calculations (abbreviated as FF-2 and FF-3). Non-electrostatic parameters for both ions were taken from the literature and Lennard-Jones parameters for the [B(CN)4]- anion were fitted in two different ways to reproduce the experimental liquid density. Molecular dynamics (MD) simulations were performed over a wide temperature range to identify the effect of the electrostatic and non-electrostatic potential on the liquid density and on transport properties such as self-diffusion coefficient and viscosity. Predicted liquid densities for the three parameter sets deviate less than 0.5% from experimental data. The molecular mobility with FF-2 and FF-3 using reduced charge sets is appreciably faster than that obtained with FF-1. FF-3 presents a refined non-electrostatic potential that leads to a notable improvement in both transport properties when compared to experimental data.

Electrostatic interactions between ions near Thomas-Fermi substrates and the surface energy of ionic crystal at imperfect metals

PubMed Central

Kaiser, V.; Comtet, J.; Niguès, A.; Siria, A.; Coasne, B.; Bocquet, L.

2017-01-01

The electrostatic interaction between two charged particles is strongly modified in the vicinity of a metal. This situation is usually accounted for by the celebrated image charges approach, which was further extended to account for the electronic screening properties of the metal at the level of the Thomas-Fermi description. In this paper we build upon the approach by [Kornyshev et al. Zh. Eksp. Teor. Fiz., 78(3):1008–1019, 1980] and successive works to calculate the 1-body and 2-body electrostatic energy of ions near a metal in terms of the Thomas-Fermi screening length. We propose workable approximations suitable for molecular simulations of ionic systems close to metallic walls. Furthermore, we use this framework to calculate analytically the electrostatic contribution to the surface energy of a one dimensional crystal at a metallic wall and its dependence on the Thomas-Fermi screening length. These calculations provide a simple interpretation for the surface energy in terms of image charges, which allow for an estimate of interfacial properties in more complex situations of a disordered ionic liquid close to a metal surface. A counterintuitive outcome is that electronic screening, as characterized by a molecular Thomas-Fermi length ℓTF, profoundly affects the wetting of ionic systems close to a metal, in line with the recent experimental observation of capillary freezing of ionic liquids in metallic confinement. PMID:28436506

Effect of metal ions on photoluminescence, charge transport, magnetic and catalytic properties of all-inorganic colloidal nanocrystals and nanocrystal solids.

PubMed

Nag, Angshuman; Chung, Dae Sung; Dolzhnikov, Dmitriy S; Dimitrijevic, Nada M; Chattopadhyay, Soma; Shibata, Tomohiro; Talapin, Dmitri V

2012-08-22

Colloidal semiconductor nanocrystals (NCs) provide convenient "building blocks" for solution-processed solar cells, light-emitting devices, photocatalytic systems, etc. The use of inorganic ligands for colloidal NCs dramatically improved inter-NC charge transport, enabling fast progress in NC-based devices. Typical inorganic ligands (e.g., Sn(2)S(6)(4-), S(2-)) are represented by negatively charged ions that bind covalently to electrophilic metal surface sites. The binding of inorganic charged species to the NC surface provides electrostatic stabilization of NC colloids in polar solvents without introducing insulating barriers between NCs. In this work we show that cationic species needed for electrostatic balance of NC surface charges can also be employed for engineering almost every property of all-inorganic NCs and NC solids, including photoluminescence efficiency, electron mobility, doping, magnetic susceptibility, and electrocatalytic performance. We used a suite of experimental techniques to elucidate the impact of various metal ions on the characteristics of all-inorganic NCs and developed strategies for engineering and optimizing NC-based materials.

Al-Coated Conductive Fiber Filters for High-Efficiency Electrostatic Filtration: Effects of Electrical and Fiber Structural Properties.

PubMed

Choi, Dong Yun; An, Eun Jeong; Jung, Soo-Ho; Song, Dong Keun; Oh, Yong Suk; Lee, Hyung Woo; Lee, Hye Moon

2018-04-10

Through the direct decomposition of an Al precursor ink AlH 3 {O(C 4 H 9 ) 2 }, we fabricated an Al-coated conductive fiber filter for the efficient electrostatic removal of airborne particles (>99%) with a low pressure drop (~several Pascals). The effects of the electrical and structural properties of the filters were investigated in terms of collection efficiency, pressure drop, and particle deposition behavior. The collection efficiency did not show a significant correlation with the extent of electrical conductivity, as the filter is electrostatically charged by the metallic Al layers forming electrical networks throughout the fibers. Most of the charged particles were collected via surface filtration by Coulombic interactions; consequently, the filter thickness had little effect on the collection efficiency. Based on simulations of various fiber structures, we found that surface filtration can transition to depth filtration depending on the extent of interfiber distance. Therefore, the effects of structural characteristics on collection efficiency varied depending on the degree of the fiber packing density. This study will offer valuable information pertaining to the development of a conductive metal/polymer composite air filter for an energy-efficient and high-performance electrostatic filtration system.

Electrostatic charging of lunar dust

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

Walch, Bob; Horanyi, Mihaly; Robertson, Scott

1998-10-21

Transient dust clouds suspended above the lunar surface were indicated by the horizon glow observed by the Surveyor spacecrafts and the Lunar Ejecta and Meteorite Experiment (Apollo 17), for example. The theoretical models cannot fully explain these observations, but they all suggest that electrostatic charging of the lunar surface due to exposure to the solar wind plasma and UV radiation could result in levitation, transport and ejection of small grains. We report on our experimental studies of the electrostatic charging properties of an Apollo-17 soil sample and two lunar simulants MLS-1 and JSC-1. We have measured their charge after exposingmore » individual grains to a beam of fast electrons with energies in the range of 20{<=}E{<=}90 eV. Our measurements indicate that the secondary electron emission yield of the Apollo-17 sample is intermediate between MLS-1 and JSC-1, closer to that of MLS-1. We will also discuss our plans to develop a laboratory lunar surface model, where time dependent illumination and plasma bombardment will closely emulate the conditions on the surface of the Moon.« less

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.

An improved fast multipole method for electrostatic potential calculations in a class of coarse-grained molecular simulations

NASA Astrophysics Data System (ADS)

Poursina, Mohammad; Anderson, Kurt S.

2014-08-01

This paper presents a novel algorithm to approximate the long-range electrostatic potential field in the Cartesian coordinates applicable to 3D coarse-grained simulations of biopolymers. In such models, coarse-grained clusters are formed via treating groups of atoms as rigid and/or flexible bodies connected together via kinematic joints. Therefore, multibody dynamic techniques are used to form and solve the equations of motion of such coarse-grained systems. In this article, the approximations for the potential fields due to the interaction between a highly negatively/positively charged pseudo-atom and charged particles, as well as the interaction between clusters of charged particles, are presented. These approximations are expressed in terms of physical and geometrical properties of the bodies such as the entire charge, the location of the center of charge, and the pseudo-inertia tensor about the center of charge of the clusters. Further, a novel substructuring scheme is introduced to implement the presented far-field potential evaluations in a binary tree framework as opposed to the existing quadtree and octree strategies of implementing fast multipole method. Using the presented Lagrangian grids, the electrostatic potential is recursively calculated via sweeping two passes: assembly and disassembly. In the assembly pass, adjacent charged bodies are combined together to form new clusters. Then, the potential field of each cluster due to its interaction with faraway resulting clusters is recursively calculated in the disassembly pass. The method is highly compatible with multibody dynamic schemes to model coarse-grained biopolymers. Since the proposed method takes advantage of constant physical and geometrical properties of rigid clusters, improvement in the overall computational cost is observed comparing to the tradition application of fast multipole method.

Spray characteristics affected by physical properties of adjuvants

USDA-ARS?s Scientific Manuscript database

Four drift adjuvants, Array, In-Place, Vector and Control, were tested and physical properties and spray spectrum parameters measured. Array had the highest conductivity, indicating a good potential for the electrostatic charging, and the highest shear viscosity. All adjuvants had very similar neut...

The effect of charged groups on hydrophilic monolithic stationary phases on their chromatographic properties.

PubMed

Li, Haibin; Liu, Chusheng; Wang, Qiqin; Zhou, Haibo; Jiang, Zhengjin

2016-10-21

In order to investigate the effect of charged groups present in hydrophilic monolithic stationary phases on their chromatographic properties, three charged hydrophilic monomers, i.e. N,N-dimethyl-N-acryloyloxyethyl-N-(3-sulfopropyl)ammonium betaine (SPDA), [2-(acryloyloxy)ethyl]trimethylammonium chloride (AETA), and 3-sulfopropyl acrylate potassium salt (SPA) were co-polymerized with the crosslinker N,N'-methylenebisacrylamide (MBA), respectively. The physicochemical properties of the three resulting charged hydrophilic monolithic columns were evaluated using scanning electron microscopy, ζ-potential analysis and micro-HPLC. High column efficiency was obtained on the three monolithic columns at a linear velocity of 1mm/s using thiourea as test compound. Comparative characterization of the three charged HILIC phases was then carried out using a set of model compounds, including nucleobases, nucleosides, benzoic acid derivatives, phenols, β-blockers and small peptides. Depending on the combination of stationary phase/mobile phase/solute, both hydrophilic interaction and other potential secondary interactions, including electrostatic interaction, hydrogen-bonding interaction, molecular shape selectivity, could contribute to the over-all retention of the analytes. Because of the strong electrostatic interaction provided by the quaternary ammonium groups in the poly (AETA-co-MBA) monolith, this cationic HILIC monolith exhibited the strongest retention for benzoic acid derivatives and small peptides with distorted peak shapes and the weakest retention for basic β-blockers. The sulfonyl groups on the poly (SPA-co-MBA) hydrophilic monolith could provide strong electrostatic attraction and hydrogen bonding for positively charged analytes and hydrogen-donor/acceptor containing analytes, respectively. Therefore, basic drugs, nucleobases and nucleotides exhibited the strongest retention on this anionic monolith. Because of the weak but distinct cation exchange properties of the zwitterionic poly (SPDA-co-MBA) hydrophilic monolith, it exhibited the best separation for most test analytes (including phenols, β-blockers and small peptides) in terms of selectivity, peak shape and analysis time. The poly (AETA-co-MBA) hydrophilic monolithic column provides the best separation of nucleobases and nucleosides. These results could guide the selection and application of these charged HILIC monoliths in the future. Copyright © 2016 Elsevier B.V. All rights reserved.

The electronegativity equalization method fused with molecular mechanics: a fluctuating charge and flexible body potential function for [Emim][Gly] ionic liquids.

PubMed

Wu, Yang; Li, Yao; Hu, Na; Hong, Mei

2014-02-14

Recently, experimental and theoretical studies on amino acid ionic liquid (AAIL) systems have attracted much attention. A transferable intermolecular potential approach that includes fluctuating charges and a flexible body based on a combination of the electronegativity equalization method and molecular mechanics (EEM/MM), and its application to an AAIL system containing 1-ethyl-3-methylimidazolium ([Emim](+)) and glycine ([Gly](-)) are explored and tested in this study. A consistent integration of EEM with MM requires the input of the EEM charges of all atoms into the MM intermolecular electrostatic interaction term. Compared with ionic liquid (IL) force fields, the EEM/MM model has an outstanding feature: the EEM/MM model not only presents the electrostatic interaction of atoms and their changes in response to different ambient environments but also introduces "the H-bond interaction region" in which a new parameter kHB(RHB) is used to describe the electrostatic interaction of hydrogen atoms in [Emim](+) and oxygen atoms in [Gly](-), which can form hydrogen bonds. The EEM/MM model gives quite accurate predictions for gas-phase state properties of [Emim](+), [Gly](-), and ion pairs, such as optimized geometries, dipole moments, vibrational frequencies, and cluster interaction energies. Due to its explicit description of charges and hydrogen bonds, the EEM/MM model also performs well for the liquid-phase properties of [Emim][Gly] under ambient conditions. The calculated properties, such as density, heat of vaporization, the self-diffusion coefficient, and ionic conductivity, are fairly consistent with available experimental results.

A multiscale model for charge inversion in electric double layers

NASA Astrophysics Data System (ADS)

Mashayak, S. Y.; Aluru, N. R.

2018-06-01

Charge inversion is a widely observed phenomenon. It is a result of the rich statistical mechanics of the molecular interactions between ions, solvent, and charged surfaces near electric double layers (EDLs). Electrostatic correlations between ions and hydration interactions between ions and water molecules play a dominant role in determining the distribution of ions in EDLs. Due to highly polar nature of water, near a surface, an inhomogeneous and anisotropic arrangement of water molecules gives rise to pronounced variations in the electrostatic and hydration energies of ions. Classical continuum theories fail to accurately describe electrostatic correlations and molecular effects of water in EDLs. In this work, we present an empirical potential based quasi-continuum theory (EQT) to accurately predict the molecular-level properties of aqueous electrolytes. In EQT, we employ rigorous statistical mechanics tools to incorporate interatomic interactions, long-range electrostatics, correlations, and orientation polarization effects at a continuum-level. Explicit consideration of atomic interactions of water molecules is both theoretically and numerically challenging. We develop a systematic coarse-graining approach to coarse-grain interactions of water molecules and electrolyte ions from a high-resolution atomistic scale to the continuum scale. To demonstrate the ability of EQT to incorporate the water orientation polarization, ion hydration, and electrostatic correlations effects, we simulate confined KCl aqueous electrolyte and show that EQT can accurately predict the distribution of ions in a thin EDL and also predict the complex phenomenon of charge inversion.

DFT computational analysis of piracetam

NASA Astrophysics Data System (ADS)

Rajesh, P.; Gunasekaran, S.; Seshadri, S.; Gnanasambandan, T.

2014-11-01

Density functional theory calculation with B3LYP using 6-31G(d,p) and 6-31++G(d,p) basis set have been used to determine ground state molecular geometries. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of piracetam is calculated using B3LYP/6-31G(d,p) method on the finite-field approach. The stability of molecule has been analyzed by using NBO/NLMO analysis. The calculation of first hyperpolarizability shows that the molecule is an attractive molecule for future applications in non-linear optics. Molecular electrostatic potential (MEP) at a point in the space around a molecule gives an indication of the net electrostatic effect produced at that point by the total charge distribution of the molecule. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules. Mulliken population analysis on atomic charge is also calculated. Because of vibrational analysis, the thermodynamic properties of the title compound at different temperatures have been calculated. Finally, the UV-Vis spectra and electronic absorption properties are explained and illustrated from the frontier molecular orbitals.

A comparative study on vibrational, conformational and electronic structure of 2-chloro-4-methyl-3-nitropyridine and 2-chloro-6-methylpyridine

NASA Astrophysics Data System (ADS)

Arjunan, V.; Saravanan, I.; Marchewka, Mariusz K.; Mohan, S.

Experimental FTIR and FT-Raman spectroscopic analysis of 2-chloro-4-methyl-3-nitropyridine (2C4M3NP) and 2-chloro-6-methylpyridine (2C6MP) have been performed. A detailed quantum chemical calculations have been carried out using B3LYP and B3PW91 methods with 6-311++G** and cc-pVTZ basis sets. Conformation analysis was carried for 2C4M3NP and 2C6MP. The temperature dependence of thermodynamic properties has been analysed. The atomic charges, electronic exchange interaction and charge delocalisation of the molecule have been performed by natural bond orbital (NBO) analysis. Molecular electrostatic surface potential (MESP), total electron density distribution and frontier molecular orbitals (FMOs) are constructed at B3LYP/6-311++G** level to understand the electronic properties. The charge density distribution and site of chemical reactivity of the molecules have been obtained by mapping electron density isosurface with electrostatic potential surfaces (ESP). The electronic properties, HOMO and LUMO energies were measured by time-dependent TD-DFT approach.

The propagation of GPS signals through electrically charged plumes

NASA Astrophysics Data System (ADS)

Méndez Harper, J.; Steffes, P. G.; Dufek, J.

2017-12-01

Probing the interior dynamics of eruptive columns using electrostatic processes generated within the flows themselves has garnered much interest in the recent years. Indeed, large eruptions are often accompanied by brilliant displays of lightning, testifying to the high potentials that can be accumulated by a diverse set of electrification mechanisms. Unfortunately, lightning on its own cannot be used as a general remote sensing tool because not all volcanic eruptions produce spark discharges. As pointed out by McNutt and Williams, 2010, only 30-35% of volcanoes maintain lightning storms. The absence of lightning in two thirds of all eruptions indicates that most volcanoes produce flows with 1) inefficient or limited granular charging processes or 2) dynamics that do not promote the charge separation that sets up coherent electric fields needed for lightning. Yet, even if the prerequisites for spark discharges are not met, it is difficult to argue for plumes which are completely electrostatically neutral. The problems permeating passive electromagnetic sensing may be overcome through the use of active methods which involve interrogating charged volcanic plumes with electromagnetic radiation. The scattering of electromagnetic waves has been a common method to retrieve the physical properties of collections of particles, specifically those which cannot be accessed directly. By modifying the standard Mie formulation, Klavcka et al., 2007 showed that surface charge may influence the extinction properties of grains if such particles are much smaller than the wavelength of the incident radiation. Based on this model, we posit that the properties of charged clouds of particles can be readily assessed using robust, existing infrastructure-the Global Positioning System. In the present work, we numerically explore the manner in which electrostatic charge on particles affect the propagation of electromagnetic waves through volcanic plumes. We show that, for the range of complex dielectric constants measured in volcanic ash, the extinction efficiency of a charged particle is significantly larger than that associated with an equivalent neutral particle. Thus, this work represents the theoretical framework for a new method to explore charging in volcanic plumes.

Probing lipid membrane electrostatics

NASA Astrophysics Data System (ADS)

Yang, Yi

The electrostatic properties of lipid bilayer membranes play a significant role in many biological processes. Atomic force microscopy (AFM) is highly sensitive to membrane surface potential in electrolyte solutions. With fully characterized probe tips, AFM can perform quantitative electrostatic analysis of lipid membranes. Electrostatic interactions between Silicon nitride probes and supported zwitterionic dioleoylphosphatidylcholine (DOPC) bilayer with a variable fraction of anionic dioleoylphosphatidylserine (DOPS) were measured by AFM. Classical Gouy-Chapman theory was used to model the membrane electrostatics. The nonlinear Poisson-Boltzmann equation was numerically solved with finite element method to provide the potential distribution around the AFM tips. Theoretical tip-sample electrostatic interactions were calculated with the surface integral of both Maxwell and osmotic stress tensors on tip surface. The measured forces were interpreted with theoretical forces and the resulting surface charge densities of the membrane surfaces were in quantitative agreement with the Gouy-Chapman-Stern model of membrane charge regulation. It was demonstrated that the AFM can quantitatively detect membrane surface potential at a separation of several screening lengths, and that the AFM probe only perturbs the membrane surface potential by <2%. One important application of this technique is to estimate the dipole density of lipid membrane. Electrostatic analysis of DOPC lipid bilayers with the AFM reveals a repulsive force between the negatively charged probe tips and the zwitterionic lipid bilayers. This unexpected interaction has been analyzed quantitatively to reveal that the repulsion is due to a weak external field created by the internai membrane dipole moment. The analysis yields a dipole moment of 1.5 Debye per lipid with a dipole potential of +275 mV for supported DOPC membranes. This new ability to quantitatively measure the membrane dipole density in a noninvasive manner will be useful in identifying the biological effects of the dipole potential. Finally, heterogeneous model membranes were studied with fluid electric force microscopy (FEFM). Electrostatic mapping was demonstrated with 50 nm resolution. The capabilities of quantitative electrostatic measurement and lateral charge density mapping make AFM a unique and powerful probe of membrane electrostatics.

Modeling the formation of ordered nano-assemblies comprised by dendrimers and linear polyelectrolytes: The role of Coulombic interactions

NASA Astrophysics Data System (ADS)

Eleftheriou, E.; Karatasos, K.

2012-10-01

Models of mixtures of peripherally charged dendrimers with oppositely charged linear polyelectrolytes in the presence of explicit solvent are studied by means of molecular dynamics simulations. Under the influence of varying strength of electrostatic interactions, these systems appear to form dynamically arrested film-like interconnected structures in the polymer-rich phase. Acting like a pseudo-thermodynamic inverse temperature, the increase of the strength of the Coulombic interactions drive the polymeric constituents of the mixture to a gradual dynamic freezing-in. The timescale of the average density fluctuations of the formed complexes initially increases in the weak electrostatic regime reaching a finite limit as the strength of electrostatic interactions grow. Although the models are overall electrically neutral, during this process the dendrimer/linear complexes develop a polar character with an excess charge mainly close to the periphery of the dendrimers. The morphological characteristics of the resulted pattern are found to depend on the size of the polymer chains on account of the distinct conformational features assumed by the complexed linear polyelectrolytes of different length. In addition, the length of the polymer chain appears to affect the dynamics of the counterions, thus affecting the ionic transport properties of the system. It appears, therefore, that the strength of electrostatic interactions together with the length of the linear polyelectrolytes are parameters to which these systems are particularly responsive, offering thus the possibility for a better control of the resulted structure and the electric properties of these soft-colloidal systems.

Electrostatic interactions between ions near Thomas-Fermi substrates and the surface energy of ionic crystals at imperfect metals.

PubMed

Kaiser, V; Comtet, J; Niguès, A; Siria, A; Coasne, B; Bocquet, L

2017-07-01

The electrostatic interaction between two charged particles is strongly modified in the vicinity of a metal. This situation is usually accounted for by the celebrated image charges approach, which was further extended to account for the electronic screening properties of the metal at the level of the Thomas-Fermi description. In this paper we build upon a previous approach [M. A. Vorotyntsev and A. A. Kornyshev, Zh. Eksp. Teor. Fiz., 1980, 78(3), 1008-1019] and successive works to calculate the 1-body and 2-body electrostatic energy of ions near a metal in terms of the Thomas-Fermi screening length. We propose workable approximations suitable for molecular simulations of ionic systems close to metallic walls. Furthermore, we use this framework to calculate analytically the electrostatic contribution to the surface energy of a one dimensional crystal at a metallic wall and its dependence on the Thomas-Fermi screening length. These calculations provide a simple interpretation for the surface energy in terms of image charges, which allows for an estimation of the interfacial properties in more complex situations of a disordered ionic liquid close to a metal surface. The counter-intuitive outcome is that electronic screening, as characterized by a molecular Thomas-Fermi length l TF , profoundly affects the wetting of ionic systems close to a metal, in line with the recent experimental observation of capillary freezing of ionic liquids in metallic confinement.

Introduction to Atomic Structure: Demonstrations and Labs.

ERIC Educational Resources Information Center

Ciparick, Joseph D.

1988-01-01

Demonstrates a variety of electrical phenomena to help explain atomic structure. Topics include: establishing electrical properties, electrochemistry, and electrostatic charges. Recommends demonstration equipment needed and an explanation of each. (MVL)

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.

Amine-Rich Organic Thin Films for Cell Culture: Possible Electrostatic Effects in Cell-Surface Interactions

NASA Astrophysics Data System (ADS)

Wertheimer, Michael R.; St-Georges-Robillard, Amélie; Lerouge, Sophie; Mwale, Fackson; Elkin, Bentsian; Oehr, Christian; Wirges, Werner; Gerhard, Reimund

2012-11-01

In recent communications from these laboratories, we observed that amine-rich thin organic layers are very efficient surfaces for the adhesion of mammalian cells. We prepare such deposits by plasma polymerization at low pressure, atmospheric pressure, or by vacuum-ultraviolet photo-polymerization. More recently, we have also investigated a commercially available material, Parylene diX AM. In this article we first briefly introduce literature relating to electrostatic interactions between cells, proteins, and charged surfaces. We then present certain selected cell-response results that pertain to applications in orthopedic and cardiovascular medicine: we discuss the influence of surface properties on the observed behaviors of two particular cell lines, human U937 monocytes, and Chinese hamster ovary cells. Particular emphasis is placed on possible electrostatic attractive forces due to positively charged R-NH3+ groups and negatively charged proteins and cells, respectively. Experiments carried out with electrets, polymers with high positive or negative surface potentials are added for comparison.

Exploring Focal and Aberration Properties of Electrostatic Lenses through Computer Simulation

ERIC Educational Resources Information Center

Sise, Omer; Manura, David J.; Dogan, Mevlut

2008-01-01

The interactive nature of computer simulation allows students to develop a deeper understanding of the laws of charged particle optics. Here, the use of commercially available optical design programs is described as a tool to aid in solving charged particle optics problems. We describe simple and practical demonstrations of basic electrostatic…

A method to estimate statistical errors of properties derived from charge-density modelling

PubMed Central

Lecomte, Claude

2018-01-01

Estimating uncertainties of property values derived from a charge-density model is not straightforward. A methodology, based on calculation of sample standard deviations (SSD) of properties using randomly deviating charge-density models, is proposed with the MoPro software. The parameter shifts applied in the deviating models are generated in order to respect the variance–covariance matrix issued from the least-squares refinement. This ‘SSD methodology’ procedure can be applied to estimate uncertainties of any property related to a charge-density model obtained by least-squares fitting. This includes topological properties such as critical point coordinates, electron density, Laplacian and ellipticity at critical points and charges integrated over atomic basins. Errors on electrostatic potentials and interaction energies are also available now through this procedure. The method is exemplified with the charge density of compound (E)-5-phenylpent-1-enylboronic acid, refined at 0.45 Å resolution. The procedure is implemented in the freely available MoPro program dedicated to charge-density refinement and modelling. PMID:29724964

On contribution of known atomic partial charges of protein backbone in electrostatic potential density maps.

PubMed

Wang, Jimin

2017-06-01

Partial charges of atoms in a molecule and electrostatic potential (ESP) density for that molecule are known to bear a strong correlation. In order to generate a set of point-field force field parameters for molecular dynamics, Kollman and coworkers have extracted atomic partial charges for each of all 20 amino acids using restrained partial charge-fitting procedures from theoretical ESP density obtained from condensed-state quantum mechanics. The magnitude of atomic partial charges for neutral peptide backbone they have obtained is similar to that of partial atomic charges for ionized carboxylate side chain atoms. In this study, the effect of these known atomic partial charges on ESP is examined using computer simulations and compared with the experimental ESP density recently obtained for proteins using electron microscopy. It is found that the observed ESP density maps are most consistent with the simulations that include atomic partial charges of protein backbone. Therefore, atomic partial charges are integral part of atomic properties in protein molecules and should be included in model refinement. © 2017 The Protein Society.

Effect of surface material on electrostatic charging of houseflies (Musca domestica L).

PubMed

McGonigle, Daniel F; Jackson, Chris W

2002-04-01

Houseflies (Musca domestica L) accumulated electrostatic charges when walking over clean, uncharged dielectric surfaces. The charges elicited on a walking housefly by a range of materials were quantified, allowing a triboelectric series to be determined relative to M domestica. This ranged from surfaces that charged individuals positively, e.g. Correx (corrugated polypropylene) [.1 (+/- 4.2)pC], to those that applied a negative charge, e.g. clear cast acrylic [-14.9 (+/- 2.9)pC]. Maximum positive and negative charges accumulated by individual M domestica were +73 and -27 pC. Replicate measurements on the same fly and surface showed little variation. Variation between individuals was not related to sex and was not consistent between surfaces. Different materials charged M domestica significantly differently and individual flies had significantly different charging properties. Variation in temperature between 21.3 degrees C and 24.7 degrees C and humidity between 24% and 41% RH significantly affected charge accumulated by M domestica on some surfaces, although further experimentation is needed to confirm this. The implications of this work are discussed in relation to insect trap design and pollination biology.

Electrostatic dry powder prepregging of carbon fiber

NASA Technical Reports Server (NTRS)

Throne, James L.; Sohn, Min-Seok

1990-01-01

Ultrafine, 5-10 micron polymer-matrix resin powders are directly applied to carbon fiber tows by passing then in an air or nitrogen stream through an electrostatic potential; the particles thus charged will strongly adhere to grounded carbon fibers, and can be subsequently fused to the fiber in a continuously-fed radiant oven. This electrostatic technique derived significant end-use mechanical property advantages from the obviation of solvents, binders, and other adulterants. Additional matrix resins used to produce prepregs to date have been PMR-15, Torlon 40000, and LaRC TPI.

Design of a device for simultaneous particle size and electrostatic charge measurement of inhalation drugs.

PubMed

Zhu, Kewu; Ng, Wai Kiong; Shen, Shoucang; Tan, Reginald B H; Heng, Paul W S

2008-11-01

To develop a device for simultaneous measurement of particle aerodynamic diameter and electrostatic charge of inhalation aerosols. An integrated system consisting of an add-on charge measurement device and a liquid impinger was developed to simultaneously determine particle aerodynamic diameter and electrostatic charge. The accuracy in charge measurement and fine particle fraction characterization of the new system was evaluated. The integrated system was then applied to analyze the electrostatic charges of a DPI formulation composed of salbutamol sulphate-Inhalac 230 dispersed using a Rotahaler. The charge measurement accuracy was comparable with the Faraday cage method, and incorporation of the charge measurement module had no effect on the performance of the liquid impinger. Salbutamol sulphate carried negative charges while the net charge of Inhalac 230 and un-dispersed salbutamol sulphate was found to be positive after being aerosolized from the inhaler. The instantaneous current signal was strong with small noise to signal ratio, and good reproducibility of charge to mass ratio was obtained for the DPI system investigated. A system for simultaneously measuring particle aerodynamic diameter and aerosol electrostatic charges has been developed, and the system provides a non-intrusive and reliable electrostatic charge characterization method for inhalation dosage forms.

Molecular insight into the electrostatic membrane surface potential by 14n/31p MAS NMR spectroscopy: nociceptin-lipid association.

PubMed

Lindström, Fredrick; Williamson, Philip T F; Gröbner, Gerhard

2005-05-11

Exploiting naturally abundant (14)N and (31)P nuclei by high-resolution MAS NMR (magic angle spinning nuclear magnetic resonance) provides a molecular view of the electrostatic potential present at the surface of biological model membranes, the electrostatic charge distribution across the membrane interface, and changes that occur upon peptide association. The spectral resolution in (31)P and (14)N MAS NMR spectra is sufficient to probe directly the negatively charged phosphate and positively charged choline segment of the electrostatic P(-)-O-CH(2)-CH(2)-N(+)(CH(3))(3) headgroup dipole of zwitterionic DMPC (dimyristoylphosphatidylcholine) in mixed-lipid systems. The isotropic shifts report on the size of the potential existing at the phosphate and ammonium group within the lipid headgroup while the chemical shielding anisotropy ((31)P) and anisotropic quadrupolar interaction ((14)N) characterize changes in headgroup orientation in response to surface potential. The (31)P/(14)N isotropic chemical shifts for DMPC show opposing systematic changes in response to changing membrane potential, reflecting the size of the electrostatic potential at opposing ends of the P(-)-N(+) dipole. The orientational response of the DMPC lipid headgroup to electrostatic surface variations is visible in the anisotropic features of (14)N and (31)P NMR spectra. These features are analyzed in terms of a modified "molecular voltmeter" model, with changes in dynamic averaging reflecting the tilt of the C(beta)-N(+)(CH)(3) choline and PO(4)(-) segment. These properties have been exploited to characterize the changes in surface potential upon the binding of nociceptin to negatively charged membranes, a process assumed to proceed its agonistic binding to its opoid G-protein coupled receptor.

Carbon Nanotube/Conductive Additive/Space Durable Polymer Nanocomposite Films for Electrostatic Charge Dissipation

NASA Technical Reports Server (NTRS)

Smith, Joseph G., Jr.; Watson, Kent A.; Delozier, Donavon M.; Connell, John W.

2003-01-01

Thin film membranes of space environmentally stable polymeric materials possessing low color/solar absorptivity (alpha) are of interest for potential applications on Gossamer spacecraft. In addition to these properties, sufficient electrical conductivity is required in order to dissipate electrostatic charge (ESC) build-up brought about by the charged orbital environment. One approach to achieve sufficient electrical conductivity for ESC mitigation is the incorporation of single wall carbon nanotubes (SWNTs). However, when the SWNTs are dispersed throughout the polymer matrix, the nanocomposite films tend to be significantly darker than the pristine material resulting in a higher alpha. The incorporation of conductive additives in combination with a decreased loading level of SWNTs is one approach for improving alpha while retaining conductivity. Taken individually, the low loading level of conductive additives and SWNTs is insufficient in achieving the percolation level necessary for electrical conductivity. When added simultaneously to the film, conductivity is achieved through a synergistic effect. The chemistry, physical, and mechanical properties of the nanocomposite films will be presented.

Carbon Nanotube/Space Durable Polymer Nanocomposite Films for Electrostatic Charge Dissipation

NASA Technical Reports Server (NTRS)

Smith, J. G., Jr.; Watson, K. A.; Thompson, C. M.; Connell, J. W.

2002-01-01

Low solar absorptivity, space environmentally stable polymeric materials possessing sufficient electrical conductivity for electrostatic charge dissipation (ESD) are of interest for potential applications on spacecraft as thin film membranes on antennas, solar sails, large lightweight space optics, and second surface mirrors. One method of imparting electrical conductivity while maintaining low solar absorptivity is through the use of single wall carbon nanotubes (SWNTs). However, SWNTs are difficult to disperse. Several preparative methods were employed to disperse SWNTs into the polymer matrix. Several examples possessed electrical conductivity sufficient for ESD. The chemistry, physical, and mechanical properties of the nanocomposite films will be presented.

On contribution of known atomic partial charges of protein backbone in electrostatic potential density maps

PubMed Central

2017-01-01

Abstract Partial charges of atoms in a molecule and electrostatic potential (ESP) density for that molecule are known to bear a strong correlation. In order to generate a set of point‐field force field parameters for molecular dynamics, Kollman and coworkers have extracted atomic partial charges for each of all 20 amino acids using restrained partial charge‐fitting procedures from theoretical ESP density obtained from condensed‐state quantum mechanics. The magnitude of atomic partial charges for neutral peptide backbone they have obtained is similar to that of partial atomic charges for ionized carboxylate side chain atoms. In this study, the effect of these known atomic partial charges on ESP is examined using computer simulations and compared with the experimental ESP density recently obtained for proteins using electron microscopy. It is found that the observed ESP density maps are most consistent with the simulations that include atomic partial charges of protein backbone. Therefore, atomic partial charges are integral part of atomic properties in protein molecules and should be included in model refinement. PMID:28370507

Electrostatics with Computer-Interfaced Charge Sensors

ERIC Educational Resources Information Center

Morse, Robert A.

2006-01-01

Computer interfaced electrostatic charge sensors allow both qualitative and quantitative measurements of electrostatic charge but are quite sensitive to charges accumulating on modern synthetic materials. They need to be used with care so that students can correctly interpret their measurements. This paper describes the operation of the sensors,…

Measuring Electrostatic Discharge

NASA Technical Reports Server (NTRS)

Smith, William C.

1987-01-01

Apparatus measures electrostatic-discharge properties of several materials at once. Allows samples charged either by friction or by exposure to corona. By testing several samples simultaneously, apparatus eliminates errors introduced by variations among test conditions. Samples spaced so they pass at intervals under either of two retractable arms. Samples are 2 inches wide along circular path. Arm tips and voltmeter probe are 6 inches from turntable center. Servocontrolled turntable speed constant within 0.1 percent.

An atomic charge model for graphene oxide for exploring its bioadhesive properties in explicit water.

PubMed

Stauffer, D; Dragneva, N; Floriano, W B; Mawhinney, R C; Fanchini, G; French, S; Rubel, O

2014-07-28

Graphene Oxide (GO) has been shown to exhibit properties that are useful in applications such as biomedical imaging, biological sensors, and drug delivery. The binding properties of biomolecules at the surface of GO can provide insight into the potential biocompatibility of GO. Here we assess the intrinsic affinity of amino acids to GO by simulating their adsorption onto a GO surface. The simulation is done using Amber03 force-field molecular dynamics in explicit water. The emphasis is placed on developing an atomic charge model for GO. The adsorption energies are computed using atomic charges obtained from an ab initio electrostatic potential based method. The charges reported here are suitable for simulating peptide adsorption to GO.

Adsorption properties of polar/apolar inducers at a charged interface and their relevance to leukemia cell differentiation.

PubMed

Carlà, M; Cuomo, M; Arcangeli, A; Olivotto, M

1995-06-01

The interfacial adsorption properties of polar/apolar inducers of cell differentiation (PAIs) were studied on a mercury electrode. This study, on a clean and reproducible charged surface, unraveled the purely physical interactions among these compounds and the surface, apart from the complexity of the biological membrane. The interfacial behavior of two classical inducers, hexamethylenebisacetamide (HMBA) and dimethylsulfoxide, was compared with that of a typical apolar aliphatic compound, 1-octanol, that has a similar hydrophobic moiety as HMBA but a much smaller dipolar moment. Both HMBA and Octanol adsorb flat in contact with the surface because of hydrophobic forces, with a very similar free energy of adsorption. However, the ratio of polar to apolar moieties in PAIs turned out to be crucial to drive the adsorption maximum toward physiological values of surface charge density, where octanol is desorbed. The electrostatic effects in the interfacial region reflected the adsorption properties: the changes in the potential drop across the interfacial region as a function of the surface charge density, in the physiological range, were opposite in PAIs as compared with apolar aliphatic compounds, as exemplified by octanol. This peculiar electrostatic effect of PAIs has far-reaching relevance for the design of inducers with an adequate therapeutic index to be used in clinical trials.

Beyond the Point Charge: Equipotential Surfaces and Electric Fields of Various Charge Configurations

ERIC Educational Resources Information Center

Phillips, Jeffrey A.; Sanny, Jeff; Berube, David; Hoemke, Anatol

2017-01-01

A laboratory experiment often performed in an introductory electricity and magnetism course involves the mapping of equipotential lines on a conductive sheet between two objects at different potentials. In this article, we describe how we have expanded this experiment so that it can be used to illustrate the electrostatic properties of conductors.…

Electrostatics at the oil–water interface, stability, and order in emulsions and colloids

PubMed Central

Leunissen, Mirjam E.; van Blaaderen, Alfons; Hollingsworth, Andrew D.; Sullivan, Matthew T.; Chaikin, Paul M.

2007-01-01

Oil–water mixtures are ubiquitous in nature and are particularly important in biology and industry. Usually additives are used to prevent the liquid droplets from coalescing. Here, we show that stabilization can also be obtained from electrostatics, because of the well known remarkable properties of water. Preferential ion uptake leads to a tunable droplet charge and surprisingly stable, additive-free, water-in-oil emulsions that can crystallize. For particle-stabilized (“Pickering”) emulsions we find that even extremely hydrophobic, nonwetting particles can be strongly bound to (like-charged) oil–water interfaces because of image charge effects. These basic insights are important for emulsion production, encapsulation, and (self-)assembly, as we demonstrate by fabricating a diversity of structures in bulk, on surfaces, and in confined geometries. PMID:17307876

Electrostatic particle trap for ion beam sputter deposition

DOEpatents

Vernon, Stephen P.; Burkhart, Scott C.

2002-01-01

A method and apparatus for the interception and trapping of or reflection of charged particulate matter generated in ion beam sputter deposition. The apparatus involves an electrostatic particle trap which generates electrostatic fields in the vicinity of the substrate on which target material is being deposited. The electrostatic particle trap consists of an array of electrode surfaces, each maintained at an electrostatic potential, and with their surfaces parallel or perpendicular to the surface of the substrate. The method involves interception and trapping of or reflection of charged particles achieved by generating electrostatic fields in the vicinity of the substrate, and configuring the fields to force the charged particulate material away from the substrate. The electrostatic charged particle trap enables prevention of charged particles from being deposited on the substrate thereby enabling the deposition of extremely low defect density films, such as required for reflective masks of an extreme ultraviolet lithography (EUVL) system.

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

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.

Electrostatic coating technologies for food processing.

PubMed

Barringer, Sheryl A; Sumonsiri, Nutsuda

2015-01-01

The application of electrostatics in both powder and liquid coating can improve the quality of food, such as its appearance, aroma, taste, and shelf life. Coatings can be found most commonly in the snack food industry, as well as in confectionery, bakery, meat and cheese processing. In electrostatic powder coating, the most important factors influencing coating quality are powder particle size, density, flowability, charge, and resistivity, as well as the surface properties and characteristics of the target. The most important factors during electrostatic liquid coating, also known as electrohydrodynamic coating, include applied voltage and electrical resistivity and viscosity of the liquid. A good understanding of these factors is needed for the design of optimal coating systems for food processing.

Electrostatic ion thruster optics calculations

NASA Technical Reports Server (NTRS)

Whealton, John H.; Kirkman, David A.; Raridon, R. J.

1992-01-01

Calculations have been performed which encompass both a self-consistent ion source extraction plasma sheath and the primary ion optics including sheath and electrode-induced aberrations. Particular attention is given to the effects of beam space charge, accelerator geometry, and properties of the downstream plasma sheath on the position of the electrostatic potential saddle point near the extractor electrode. The electron blocking potential blocking is described as a function of electrode thickness and secondary plasma processes.

Bluues: a program for the analysis of the electrostatic properties of proteins based on generalized Born radii

PubMed Central

2012-01-01

Background The Poisson-Boltzmann (PB) equation and its linear approximation have been widely used to describe biomolecular electrostatics. Generalized Born (GB) models offer a convenient computational approximation for the more fundamental approach based on the Poisson-Boltzmann equation, and allows estimation of pairwise contributions to electrostatic effects in the molecular context. Results We have implemented in a single program most common analyses of the electrostatic properties of proteins. The program first computes generalized Born radii, via a surface integral and then it uses generalized Born radii (using a finite radius test particle) to perform electrostic analyses. In particular the ouput of the program entails, depending on user's requirement: 1) the generalized Born radius of each atom; 2) the electrostatic solvation free energy; 3) the electrostatic forces on each atom (currently in a dvelopmental stage); 4) the pH-dependent properties (total charge and pH-dependent free energy of folding in the pH range -2 to 18; 5) the pKa of all ionizable groups; 6) the electrostatic potential at the surface of the molecule; 7) the electrostatic potential in a volume surrounding the molecule; Conclusions Although at the expense of limited flexibility the program provides most common analyses with requirement of a single input file in PQR format. The results obtained are comparable to those obtained using state-of-the-art Poisson-Boltzmann solvers. A Linux executable with example input and output files is provided as supplementary material. PMID:22536964

Electrostatics of two-dimensional lateral junctions.

PubMed

Chaves, Ferney A; Jiménez, David

2018-07-06

The increasing technological control of two-dimensional (2D) materials has allowed the demonstration of 2D lateral junctions exhibiting unique properties that might serve as the basis for a new generation of 2D electronic and optoelectronic devices. Notably, the chemically doped MoS 2 homojunction, the WSe 2 -MoS 2 monolayer and MoS 2 monolayer/multilayer heterojunctions, have been demonstrated. Here we report the investigation of 2D lateral junction electrostatics, which differs from the bulk case because of the weaker screening, producing a much longer transition region between the space-charge region and the quasi-neutral region, making inappropriate the use of the complete-depletion region approximation. For such a purpose we have developed a method based on the conformal mapping technique to solve the 2D electrostatics, widely applicable to every kind of junctions, giving accurate results for even large asymmetric charge distribution scenarios.

Electrostatics of two-dimensional lateral junctions

NASA Astrophysics Data System (ADS)

Chaves, Ferney A.; Jiménez, David

2018-07-01

The increasing technological control of two-dimensional (2D) materials has allowed the demonstration of 2D lateral junctions exhibiting unique properties that might serve as the basis for a new generation of 2D electronic and optoelectronic devices. Notably, the chemically doped MoS2 homojunction, the WSe2-MoS2 monolayer and MoS2 monolayer/multilayer heterojunctions, have been demonstrated. Here we report the investigation of 2D lateral junction electrostatics, which differs from the bulk case because of the weaker screening, producing a much longer transition region between the space-charge region and the quasi-neutral region, making inappropriate the use of the complete-depletion region approximation. For such a purpose we have developed a method based on the conformal mapping technique to solve the 2D electrostatics, widely applicable to every kind of junctions, giving accurate results for even large asymmetric charge distribution scenarios.

Nano-Al{sub 2}O{sub 3} multilayer film deposition on cotton fabrics by layer-by-layer deposition method

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

Ugur, Sule S., E-mail: sule@mmf.sdu.edu.tr; Sariisik, Merih; Aktas, A. Hakan

Highlights: {yields} Cationic charges were created on the cotton fibre surfaces with 2,3-epoxypropyltrimethylammonium chloride. {yields} Al{sub 2}O{sub 3} nanoparticles were deposited on the cotton fabrics by layer-by-layer deposition. {yields} The fabrics deposited with the Al{sub 2}O{sub 3} nanoparticles exhibit better UV-protection and significant flame retardancy properties. {yields} The mechanical properties were improved after surface film deposition. -- Abstract: Al{sub 2}O{sub 3} nanoparticles were used for fabrication of multilayer nanocomposite film deposition on cationic cotton fabrics by electrostatic self-assembly to improve the mechanical, UV-protection and flame retardancy properties of cotton fabrics. Cotton fabric surface was modified with a chemical reaction tomore » build-up cationic charge known as cationization. Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy, X-ray Photoelectron Spectroscopy and Scanning Electron Microscopy were used to verify the presence of deposited nanolayers. Air permeability, whiteness value, tensile strength, UV-transmittance and Limited Oxygen Index properties of cotton fabrics were analyzed before and after the treatment of Al{sub 2}O{sub 3} nanoparticles by electrostatic self-assemblies. It was proved that the flame retardancy, tensile strength and UV-transmittance of cotton fabrics can be improved by Al{sub 2}O{sub 3} nanoparticle additive through electrostatic self-assembly process.« less

DFT computational analysis of piracetam.

PubMed

Rajesh, P; Gunasekaran, S; Seshadri, S; Gnanasambandan, T

2014-11-11

Density functional theory calculation with B3LYP using 6-31G(d,p) and 6-31++G(d,p) basis set have been used to determine ground state molecular geometries. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of piracetam is calculated using B3LYP/6-31G(d,p) method on the finite-field approach. The stability of molecule has been analyzed by using NBO/NLMO analysis. The calculation of first hyperpolarizability shows that the molecule is an attractive molecule for future applications in non-linear optics. Molecular electrostatic potential (MEP) at a point in the space around a molecule gives an indication of the net electrostatic effect produced at that point by the total charge distribution of the molecule. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules. Mulliken population analysis on atomic charge is also calculated. Because of vibrational analysis, the thermodynamic properties of the title compound at different temperatures have been calculated. Finally, the UV-Vis spectra and electronic absorption properties are explained and illustrated from the frontier molecular orbitals. Copyright © 2014 Elsevier B.V. All rights reserved.

Point Charges Optimally Placed to Represent the Multipole Expansion of Charge Distributions

PubMed Central

Onufriev, Alexey V.

2013-01-01

We propose an approach for approximating electrostatic charge distributions with a small number of point charges to optimally represent the original charge distribution. By construction, the proposed optimal point charge approximation (OPCA) retains many of the useful properties of point multipole expansion, including the same far-field asymptotic behavior of the approximate potential. A general framework for numerically computing OPCA, for any given number of approximating charges, is described. We then derive a 2-charge practical point charge approximation, PPCA, which approximates the 2-charge OPCA via closed form analytical expressions, and test the PPCA on a set of charge distributions relevant to biomolecular modeling. We measure the accuracy of the new approximations as the RMS error in the electrostatic potential relative to that produced by the original charge distribution, at a distance the extent of the charge distribution–the mid-field. The error for the 2-charge PPCA is found to be on average 23% smaller than that of optimally placed point dipole approximation, and comparable to that of the point quadrupole approximation. The standard deviation in RMS error for the 2-charge PPCA is 53% lower than that of the optimal point dipole approximation, and comparable to that of the point quadrupole approximation. We also calculate the 3-charge OPCA for representing the gas phase quantum mechanical charge distribution of a water molecule. The electrostatic potential calculated by the 3-charge OPCA for water, in the mid-field (2.8 Å from the oxygen atom), is on average 33.3% more accurate than the potential due to the point multipole expansion up to the octupole order. Compared to a 3 point charge approximation in which the charges are placed on the atom centers, the 3-charge OPCA is seven times more accurate, by RMS error. The maximum error at the oxygen-Na distance (2.23 Å ) is half that of the point multipole expansion up to the octupole order. PMID:23861790

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.

Coupled electrostatic and material surface stresses yield anomalous particle interactions and deformation

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

Kemp, B. A., E-mail: bkemp@astate.edu; Nikolayev, I.; Sheppard, C. J.

2016-04-14

Like-charges repel, and opposite charges attract. This fundamental tenet is a result of Coulomb's law. However, the electrostatic interactions between dielectric particles remain topical due to observations of like-charged particle attraction and the self-assembly of colloidal systems. Here, we show, using both an approximate description and an exact solution of Maxwell's equations, that nonlinear charged particle forces result even for linear material systems and can be responsible for anomalous electrostatic interactions such as like-charged particle attraction and oppositely charged particle repulsion. Furthermore, these electrostatic interactions and the deformation of such particles have fundamental implications for our understanding of macroscopic electrodynamics.

Assessment and control of electrostatic charges. [hazards to space missions

NASA Technical Reports Server (NTRS)

Barrett, M.

1974-01-01

The experience is described of NASA and DOD with electrostatic problems, generation mechanisms, and type of electrostatic hazards. Guidelines for judging possible effects of electrostatic charges on space missions are presented along with mathematical formulas and definitions.

Basic surface properties of mononuclear cells from Didelphis marsupialis.

PubMed

Nacife, V P; de Meirelles, M de N; Silva Filho, F C

1998-01-01

The electrostatic surface charge and surface tension of mononuclear cells/monocytes obtained from young and adult marsupials (Didelphis marsupialis) were investigated by using cationized ferritin and colloidal iron hydroxyde, whole cell electrophoresis, and measurements of contact angles. Anionic sites were found distributed throughout the entire investigated cell surfaces. The results revealed that the anionic character of the cells is given by electrostatic charges corresponding to -18.8 mV (cells from young animals) and -29.3 mV (cells from adult animals). The surface electrostatic charge decreased from 10 to 65.2% after treatment of the cells with each one of trypsin, neuraminidase and phospholipase C. The hydrophobic nature of the mononuclear cell surfaces studied by using the contact angle method revealed that both young and adult cells possess cell surfaces of high hidrofilicity since the angles formed with drops of saline water were 42.5 degrees and 40.8 degrees, respectively. Treatment of the cells with trypsin or neuraminidase rendered their surfaces more hydrophobic, suggesting that sialic acid-containing glycoproteins are responsible for most of the hydrophilicity observed in the mononuclear cell surfaces from D. marsupialis.

Interactions and diffusion in fine-stranded β-lactoglobulin gels determined via FRAP and binding.

PubMed

Schuster, Erich; Hermansson, Anne-Marie; Ohgren, Camilla; Rudemo, Mats; Lorén, Niklas

2014-01-07

The effects of electrostatic interactions and obstruction by the microstructure on probe diffusion were determined in positively charged hydrogels. Probe diffusion in fine-stranded gels and solutions of β-lactoglobulin at pH 3.5 was determined using fluorescence recovery after photobleaching (FRAP) and binding, which is widely used in biophysics. The microstructures of the β-lactoglobulin gels were characterized using transmission electron microscopy. The effects of probe size and charge (negatively charged Na2-fluorescein (376Da) and weakly anionic 70kDa FITC-dextran), probe concentration (50 to 200 ppm), and β-lactoglobulin concentration (9% to 12% w/w) on the diffusion properties and the electrostatic interaction between the negatively charged probes and the positively charged gels or solutions were evaluated. The results show that the diffusion of negatively charged Na2-fluorescein is strongly influenced by electrostatic interactions in the positively charged β-lactoglobulin systems. A linear relationship between the pseudo-on binding rate constant and the β-lactoglobulin concentration for three different probe concentrations was found. This validates an important assumption of existing biophysical FRAP and binding models, namely that the pseudo-on binding rate constant equals the product of the molecular binding rate constant and the concentration of the free binding sites. Indicators were established to clarify whether FRAP data should be analyzed using a binding-diffusion model or an obstruction-diffusion model. Copyright © 2014 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Counterion accumulation effects on a suspension of DNA molecules: Equation of state and pressure-driven denaturation

NASA Astrophysics Data System (ADS)

Nicasio-Collazo, Luz Adriana; Delgado-González, Alexandra; Hernández-Lemus, Enrique; Castañeda-Priego, Ramón

2017-04-01

The study of the effects associated with the electrostatic properties of DNA is of fundamental importance to understand both its molecular properties at the single molecule level, like the rigidity of the chain, and its interaction with other charged bio-molecules, including other DNA molecules; such interactions are crucial to maintain the thermodynamic stability of the intra-cellular medium. In the present work, we combine the Poisson-Boltzmann mean-field theory with an irreversible thermodynamic approximation to analyze the effects of counterion accumulation inside DNA on both the denaturation profile of the chain and the equation of state of the suspension. To this end, we model the DNA molecule as a porous charged cylinder immersed in an aqueous solution. These thermo-electrostatic effects are explicitly studied in the particular case of some genes for which damage in their sequence is associated with diffuse large B-cell lymphoma.

Surface charge effects in protein adsorption on nanodiamonds

NASA Astrophysics Data System (ADS)

Aramesh, M.; Shimoni, O.; Ostrikov, K.; Prawer, S.; Cervenka, J.

2015-03-01

Understanding the interaction of proteins with charged diamond nanoparticles is of fundamental importance for diverse biomedical applications. Here we present a thorough study of protein binding, adsorption kinetics and structure on strongly positively (hydrogen-terminated) and negatively (oxygen-terminated) charged nanodiamond particles using a quartz crystal microbalance by dissipation and infrared spectroscopy. By using two model proteins (bovine serum albumin and lysozyme) of different properties (charge, molecular weight and rigidity), the main driving mechanism responsible for the protein binding to the charged nanoparticles was identified. Electrostatic interactions were found to dominate the protein adsorption dynamics, attachment and conformation. We developed a simple electrostatic model that can qualitatively explain the observed adsorption behaviour based on charge-induced pH modifications near the charged nanoparticle surfaces. Under neutral conditions, the local pH around the positively and negatively charged nanodiamonds becomes very high (11-12) and low (1-3) respectively, which has a profound impact on the protein charge, hydration and affinity to the nanodiamonds. Small proteins (lysozyme) were found to form multilayers with significant conformational changes to screen the surface charge, while larger proteins (albumin) formed monolayers with minor conformational changes. The findings of this study provide a step forward toward understanding and eventually predicting nanoparticle interactions with biofluids.Understanding the interaction of proteins with charged diamond nanoparticles is of fundamental importance for diverse biomedical applications. Here we present a thorough study of protein binding, adsorption kinetics and structure on strongly positively (hydrogen-terminated) and negatively (oxygen-terminated) charged nanodiamond particles using a quartz crystal microbalance by dissipation and infrared spectroscopy. By using two model proteins (bovine serum albumin and lysozyme) of different properties (charge, molecular weight and rigidity), the main driving mechanism responsible for the protein binding to the charged nanoparticles was identified. Electrostatic interactions were found to dominate the protein adsorption dynamics, attachment and conformation. We developed a simple electrostatic model that can qualitatively explain the observed adsorption behaviour based on charge-induced pH modifications near the charged nanoparticle surfaces. Under neutral conditions, the local pH around the positively and negatively charged nanodiamonds becomes very high (11-12) and low (1-3) respectively, which has a profound impact on the protein charge, hydration and affinity to the nanodiamonds. Small proteins (lysozyme) were found to form multilayers with significant conformational changes to screen the surface charge, while larger proteins (albumin) formed monolayers with minor conformational changes. The findings of this study provide a step forward toward understanding and eventually predicting nanoparticle interactions with biofluids. Electronic supplementary information (ESI) available: The FTIR spectrum of nanodiamonds, QCM-D profiles of 50 nm nanodiamond adsorption on silica surfaces, QCM-D profiles of protein desorption after rinsing with water (rinsing experiment) and the full FTIR spectrum of proteins before and after adsorption on ND particles. See DOI: 10.1039/c5nr00250h

Polyimide/Carbon Nanotube Composite Films for Electrostatic Charge Mitigation

NASA Technical Reports Server (NTRS)

Delozier, D. M.; Tigelaar, D. M.; Watson, K. A.; Smith, J. G., Jr.; Lillehei, P. T.; Connell, J. W.

2004-01-01

Low color, space environmentally durable polymeric films with sufficient electrical conductivity to mitigate electrostatic charge build-up have been under investigation as part of a materials development activity. In the work described herein, single-walled carbon nanotubes (SWNT) solutions were dispersed in solutions of a novel ionomer in N,N-dimethylacetamide resulting in homogenous suspensions or quasi-solutions. The ionomer was used to aid in the dispersal of SWNTs in to a soluble, low color space environmentally durable polyimide. The use of the ionomer as a dispersant enabled the nanotubes to be dispersed at loading levels up to 3 weight % in a polyimide solution without visual agglomeration. The films were further characterized for their electrical and mechanical properties.

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.

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.

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

Hong, Woo-Pyo; Jung, Young-Dae, E-mail: ydjung@hanyang.ac.kr; Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, 110 8th Street, Troy, New York 12180–3590

The influence of electron spin-interaction on the propagation of the electrostatic space-charge quantum wave is investigated in a cylindrically bounded quantum plasma. The dispersion relation of the space-charge quantum electrostatic wave is derived including the influence of the electron spin-current in a cylindrical waveguide. It is found that the influence of electron spin-interaction enhances the wave frequency for large wave number regions. It is shown that the wave frequencies with higher-solution modes are always smaller than those with lower-solution modes in small wave number domains. In addition, it is found that the wave frequency increases with an increase of themore » radius of the plasma cylinder as well as the Fermi wave number. We discuss the effects due to the quantum and geometric on the variation of the dispersion properties of the space-charge plasma wave.« less

Study of talcum charging status in parallel plate electrostatic separator based on particle trajectory analysis

NASA Astrophysics Data System (ADS)

Yunxiao, CAO; Zhiqiang, WANG; Jinjun, WANG; Guofeng, LI

2018-05-01

Electrostatic separation has been extensively used in mineral processing, and has the potential to separate gangue minerals from raw talcum ore. As for electrostatic separation, the particle charging status is one of important influence factors. To describe the talcum particle charging status in a parallel plate electrostatic separator accurately, this paper proposes a modern images processing method. Based on the actual trajectories obtained from sequence images of particle movement and the analysis of physical forces applied on a charged particle, a numerical model is built, which could calculate the charge-to-mass ratios represented as the charging status of particle and simulate the particle trajectories. The simulated trajectories agree well with the experimental results obtained by images processing. In addition, chemical composition analysis is employed to reveal the relationship between ferrum gangue mineral content and charge-to-mass ratios. Research results show that the proposed method is effective for describing the particle charging status in electrostatic separation.

Molecular Building Block-Based Electronic Charges for High-Throughput Screening of Metal-Organic Frameworks for Adsorption Applications.

PubMed

Argueta, Edwin; Shaji, Jeena; Gopalan, Arun; Liao, Peilin; Snurr, Randall Q; Gómez-Gualdrón, Diego A

2018-01-09

Metal-organic frameworks (MOFs) are porous crystalline materials with attractive properties for gas separation and storage. Their remarkable tunability makes it possible to create millions of MOF variations but creates the need for fast material screening to identify promising structures. Computational high-throughput screening (HTS) is a possible solution, but its usefulness is tied to accurate predictions of MOF adsorption properties. Accurate adsorption simulations often require an accurate description of electrostatic interactions, which depend on the electronic charges of the MOF atoms. HTS-compatible methods to assign charges to MOF atoms need to accurately reproduce electrostatic potentials (ESPs) and be computationally affordable, but current methods present an unsatisfactory trade-off between computational cost and accuracy. We illustrate a method to assign charges to MOF atoms based on ab initio calculations on MOF molecular building blocks. A library of building blocks with built-in charges is thus created and used by an automated MOF construction code to create hundreds of MOFs with charges "inherited" from the constituent building blocks. The molecular building block-based (MBBB) charges are similar to REPEAT charges-which are charges that reproduce ESPs obtained from ab initio calculations on crystallographic unit cells of nanoporous crystals-and thus similar predictions of adsorption loadings, heats of adsorption, and Henry's constants are obtained with either method. The presented results indicate that the MBBB method to assign charges to MOF atoms is suitable for use in computational high-throughput screening of MOFs for applications that involve adsorption of molecules such as carbon dioxide.

Investigation of electrostatic behavior of a lactose carrier for dry powder inhalers.

PubMed

Chow, Keat Theng; Zhu, Kewu; Tan, Reginald B H; Heng, Paul W S

2008-12-01

This study aims to elucidate the electrostatic behavior of a model lactose carrier used in dry powder inhaler formulations by examining the effects of ambient relative humidity (RH), aerosolization air flow rate, repeated inhaler use, gelatin capsule and tapping on the specific charge (nC/g) of bulk and aerosolized lactose. Static and dynamic electrostatic charge measurements were performed using a Faraday cage connected to an electrometer. Experiments were conducted inside a walk-in environmental chamber at 25 degrees C and RHs of 20% to 80%. Aerosolization was achieved using air flow rates of 30, 45, 60 and 75 L/min. The initial charges of the bulk and capsulated lactose were a magnitude lower than the charges of tapped or aerosolized lactose. Dynamic charge increased linearly with aerosolization air flow rate and RH. Greater frictional forces at higher air flow rate induced higher electrostatic charges. Increased RH enhanced charge generation. Repeated inhaler use significantly influenced electrostatic charge due to repeated usage. This study demonstrated the significance of interacting influences by variables commonly encountered in the use DPI such as variation in patient's inspiratory flow rate, ambient RH and repeated inhaler use on the electrostatic behavior of a lactose DPI carrier.

Electrostatic complementarity between proteins and ligands. 1. Charge disposition, dielectric and interface effects

NASA Astrophysics Data System (ADS)

Chau, P.-L.; Dean, P. M.

1994-10-01

Electrostatic interactions have always been considered an important factor governing ligand-receptor interactions. Previous work in this field has established the existence of electrostatic complementarity between the ligand and its receptor site. However, this property has not been treated rigorously, and the description remains largely qualitative. In this work, 34 data sets of high quality were chosen from the Brookhaven Protein Databank. The electrostatic complementarity has been calculated between the surface potentials; complementarity is absent between adjacent or neighbouring atoms of the ligand and the receptor. There is little difference between complementarities on the total ligand surface and the interfacial region. Altering the homogeneous dielectric to distance-dependent dielectrics reduces the complementarity slightly, but does not affect the pattern of complementarity.

Electrostatic complementarity between proteins and ligands. 1. Charge disposition, dielectric and interface effects.

PubMed

Chau, P L; Dean, P M

1994-10-01

Electrostatic interactions have always been considered an important factor governing ligand-receptor interactions. Previous work in this field has established the existence of electrostatic complementarity between the ligand and its receptor site. However, this property has not been treated rigorously, and the description remains largely qualitative. In this work, 34 data sets of high quality were chosen from the Brookhaven Protein Databank. The electrostatic complementary has been calculated between the surface potentials; complementarity is absent between adjacent or neighbouring atoms of the ligand and the receptor. There is little difference between complementarities on the total ligand surface and the interfacial region. Altering the homogeneous dielectric to distance-dependent dielectrics reduces the complementarity slightly, but does not affect the pattern of complementarity.

Quantum mechanical calculation of electric fields and vibrational Stark shifts at active site of human aldose reductase

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

Wang, Xianwei; State Key Laboratory of Precision Spectroscopy, Institute of Theoretical and Computational Science, East China Normal University, Shanghai 200062; Zhang, John Z. H.

2015-11-14

Recent advance in biophysics has made it possible to directly measure site-specific electric field at internal sites of proteins using molecular probes with C = O or C≡N groups in the context of vibrational Stark effect. These measurements directly probe changes of electric field at specific protein sites due to, e.g., mutation and are very useful in protein design. Computational simulation of the Stark effect based on force fields such as AMBER and OPLS, while providing good insight, shows large errors in comparison to experimental measurement due to inherent difficulties associated with point charge based representation of force fields. Inmore » this study, quantum mechanical calculation of protein’s internal electrostatic properties and vibrational Stark shifts was carried out by using electrostatically embedded generalized molecular fractionation with conjugate caps method. Quantum calculated change of mutation-induced electric field and vibrational Stark shift is reported at the internal probing site of enzyme human aldose reductase. The quantum result is in much better agreement with experimental data than those predicted by force fields, underscoring the deficiency of traditional point charge models describing intra-protein electrostatic properties.« less

Atomistic Molecular Dynamics Simulations of Charged Latex Particle Surfaces in Aqueous Solution.

PubMed

Li, Zifeng; Van Dyk, Antony K; Fitzwater, Susan J; Fichthorn, Kristen A; Milner, Scott T

2016-01-19

Charged particles in aqueous suspension form an electrical double layer at their surfaces, which plays a key role in suspension properties. For example, binder particles in latex paint remain suspended in the can because of repulsive forces between overlapping double layers. Existing models of the double layer assume sharp interfaces bearing fixed uniform charge, and so cannot describe aqueous binder particle surfaces, which are soft and diffuse, and bear mobile charge from ionic surfactants as well as grafted multivalent oligomers. To treat this industrially important system, we use atomistic molecular dynamics simulations to investigate a structurally realistic model of commercial binder particle surfaces, informed by extensive characterization of particle synthesis and surface properties. We determine the interfacial profiles of polymer, water, bound and free ions, from which the charge density and electrostatic potential can be calculated. We extend the traditional definitions of the inner and outer Helmholtz planes to our diffuse interfaces. Beyond the Stern layer, the simulated electrostatic potential is well described by the Poisson-Boltzmann equation. The potential at the outer Helmholtz plane compares well to the experimental zeta potential. We compare particle surfaces bearing two types of charge groups, ionic surfactant and multivalent oligomers, with and without added salt. Although the bare charge density of a surface bearing multivalent oligomers is much higher than that of a surfactant-bearing surface at realistic coverage, greater counterion condensation leads to similar zeta potentials for the two systems.

Membrane protein properties revealed through data-rich electrostatics calculations

PubMed Central

Guerriero, Christopher J.; Brodsky, Jeffrey L.; Grabe, Michael

2015-01-01

SUMMARY The electrostatic properties of membrane proteins often reveal many of their key biophysical characteristics, such as ion channel selectivity and the stability of charged membrane-spanning segments. The Poisson-Boltzmann (PB) equation is the gold standard for calculating protein electrostatics, and the software APBSmem enables the solution of the PB equation in the presence of a membrane. Here, we describe significant advances to APBSmem including: full automation of system setup, per-residue energy decomposition, incorporation of PDB2PQR, calculation of membrane induced pKa shifts, calculation of non-polar energies, and command-line scripting for large scale calculations. We highlight these new features with calculations carried out on a number of membrane proteins, including the recently solved structure of the ion channel TRPV1 and a large survey of 1,614 membrane proteins of known structure. This survey provides a comprehensive list of residues with large electrostatic penalties for being embedded in the membrane potentially revealing interesting functional information. PMID:26118532

Membrane Protein Properties Revealed through Data-Rich Electrostatics Calculations.

PubMed

Marcoline, Frank V; Bethel, Neville; Guerriero, Christopher J; Brodsky, Jeffrey L; Grabe, Michael

2015-08-04

The electrostatic properties of membrane proteins often reveal many of their key biophysical characteristics, such as ion channel selectivity and the stability of charged membrane-spanning segments. The Poisson-Boltzmann (PB) equation is the gold standard for calculating protein electrostatics, and the software APBSmem enables the solution of the PB equation in the presence of a membrane. Here, we describe significant advances to APBSmem, including full automation of system setup, per-residue energy decomposition, incorporation of PDB2PQR, calculation of membrane-induced pKa shifts, calculation of non-polar energies, and command-line scripting for large-scale calculations. We highlight these new features with calculations carried out on a number of membrane proteins, including the recently solved structure of the ion channel TRPV1 and a large survey of 1,614 membrane proteins of known structure. This survey provides a comprehensive list of residues with large electrostatic penalties for being embedded in the membrane, potentially revealing interesting functional information. Copyright © 2015 Elsevier Ltd. All rights reserved.

Surface charge effects in protein adsorption on nanodiamonds.

PubMed

Aramesh, M; Shimoni, O; Ostrikov, K; Prawer, S; Cervenka, J

2015-03-19

Understanding the interaction of proteins with charged diamond nanoparticles is of fundamental importance for diverse biomedical applications. Here we present a thorough study of protein binding, adsorption kinetics and structure on strongly positively (hydrogen-terminated) and negatively (oxygen-terminated) charged nanodiamond particles using a quartz crystal microbalance by dissipation and infrared spectroscopy. By using two model proteins (bovine serum albumin and lysozyme) of different properties (charge, molecular weight and rigidity), the main driving mechanism responsible for the protein binding to the charged nanoparticles was identified. Electrostatic interactions were found to dominate the protein adsorption dynamics, attachment and conformation. We developed a simple electrostatic model that can qualitatively explain the observed adsorption behaviour based on charge-induced pH modifications near the charged nanoparticle surfaces. Under neutral conditions, the local pH around the positively and negatively charged nanodiamonds becomes very high (11-12) and low (1-3) respectively, which has a profound impact on the protein charge, hydration and affinity to the nanodiamonds. Small proteins (lysozyme) were found to form multilayers with significant conformational changes to screen the surface charge, while larger proteins (albumin) formed monolayers with minor conformational changes. The findings of this study provide a step forward toward understanding and eventually predicting nanoparticle interactions with biofluids.

A quantum mechanical-Poisson-Boltzmann equation approach for studying charge flow between ions and a dielectric continuum

NASA Astrophysics Data System (ADS)

Gogonea, Valentin; Merz, Kenneth M.

2000-02-01

This paper presents a theoretical model for the investigation of charge transfer between ions and a solvent treated as a dielectric continuum media. The method is a combination of a semiempirical effective Hamiltonian with a modified Poisson-Boltzmann equation which includes charge transfer in the form of a surface charge density positioned at the dielectric interface. The new Poisson-Boltzmann equation together with new boundary conditions results in a new set of equations for the electrostatic potential (or polarization charge densities). Charge transfer adds a new free energy component to the solvation free energy term, which accounts for all interactions between the transferred charge at the dielectric interface, the solute wave function and the solvent polarization charges. Practical calculations on a set of 19 anions and 17 cations demonstrate that charge exchange with a dielectric is present and it is in the range of 0.06-0.4 eu. Furthermore, the pattern of the magnitudes of charge transfer can be related to the acid-base properties of the ions in many cases, but exceptions are also found. Finally, we show that the method leads to an energy decomposition scheme of the total electrostatic energy, which can be used in mechanistic studies on protein and DNA interaction with water.

Aerial electrostatic-charged spray for deposition and efficacy against sweetpotato whitefly (Bemisia tabaci) on cotton

USDA-ARS?s Scientific Manuscript database

Efficacy of aerial electrostatic-charged sprays was evaluated for spray deposit characteristics and season-long control of sweet potato whitefly (SWF), Bemisia tabaci biotype B (a.k.a. B. argentifolii), in an irrigated 24-ha cotton field. Treatments included electrostatic-charged sprays at full and ...

Proton Electrostatic Analyzer.

DTIC Science & Technology

1983-02-01

Detector Assembly ......................................... 11 2.2 Analyzer (Energy Selector) Assembly............................ 12 2.3 Collimator...Spectrometer assembly ........................................ 13 2.2 Base plate .................................................. 14 - ~ 2.3 Detector ... sensitive vehicle systems. Space objects undergo differential charging due to variations in physical properties among their surface regions. The rate and

Microporous nano-MgO/diatomite ceramic membrane with high positive surface charge for tetracycline removal.

PubMed

Meng, Xian; Liu, Zhimeng; Deng, Cheng; Zhu, Mengfu; Wang, Deyin; Li, Kui; Deng, Yu; Jiang, Mingming

2016-12-15

A novel microporous nano-MgO/diatomite ceramic membrane with high positive surface charge was prepared, including synthesis of precursor colloid, dip-coating and thermal decomposition. Combined SEM, EDS, XRD and XPS studies show the nano-MgO is irregularly distributed on the membrane surface or pore walls and forms a positively charged nano coating. And the nano-MgO coating is firmly attached to the diatomite membrane via SiO chemical bond. Thus the nano-MgO/diatomite membrane behaves strong electropositivity with the isoelectric point of 10.8. Preliminary filtration tests indicate that the as-prepared nano-MgO/diatomite membrane could remove approximately 99.7% of tetracycline in water through electrostatic adsorption effect. The desirable electrostatic property enables the nano-MgO/diatomite membrane to be a candidate for removal of organic pollutants from water. And it is convinced that there will be a great application prospect of charged ceramic membrane in water treatment field. Copyright © 2016 Elsevier B.V. All rights reserved.

Charge density distribution and the electrostatic moments of CTPB in the active site of p300 enzyme: a DFT and charge density study.

PubMed

Devipriya, B; Kumaradhas, P

2013-10-21

A molecular docking and charge density analysis have been carried out to understand the conformational change, charge distribution and electrostatic properties of N-(4-chloro-3-trifluoromethyl-phenyl)-2-ethoxy-6-pentadecyl-benzamide (CTPB) in the active site of p300. The nearest neighbors, shortest intermolecular contacts between CTPB-p300 and the lowest binding energy of CTPB have been analyzed from the docking analysis. Further, a charge density analysis has been carried out for the molecule in gas phase and for the corresponding molecule lifted from the active site of p300. Due to the intermolecular interaction between CTPB and the amino acids of active site, the conformation of the CTPB has been significantly altered (particularly the pentadecyl chain). CTPB forms strong interaction with the amino acid residues Tyr1397 and Trp1436 at the distance 2.12 and 2.72Å, respectively. However, the long pentadecyl alkyl chain of CTPB produces a barrier and reducing the chance of forming hydrogen bonding with p300. The electron density ρbcp(r) of the polar bonds (C-O, C-N, C-F and C-Cl) of CTPB are increased when it present in the active site. The dipole moment of CTPB in the active site is significantly less (5.73D) when compared with the gas phase (8.16D) form. In the gas phase structure, a large region of negative electrostatic potential (ESP) is found at the vicinity of O(2) and CF3 group, which is less around the O(1) atom. Whereas, in the active site, the negative ESP around the CF3 group is decreased and increased at the O(1) and O(2)-atoms. The ESP modifications of CTPB in the active site are mainly attributed to the effect of intermolecular interaction. The gas phase and active site study insights the molecular flexibility and the electrostatic properties of CTPB in the active site. © 2013 Elsevier Ltd. All rights reserved.

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

Electrostatic charge characteristics of jet nebulized aerosols.

PubMed

Kwok, Philip Chi Lip; Trietsch, Sebastiaan J; Kumon, Michiko; Chan, Hak-Kim

2010-06-01

Liquid droplets can be spontaneously charged in the absence of applied electric fields by spraying. It has been shown by computational simulation that charges may influence particle deposition in the airways. The electrostatic properties of jet nebulized aerosols and their potential effects on lung deposition have hardly been studied. A modified electrical low pressure impactor (ELPI) was employed to characterize the aerosol charges generated from jet nebulized commercial products. The charge and size measurements were conducted at 50% RH and 22 degrees C with a modified ELPI. Ventolin, Bricanyl, and Atrovent were nebulized using PARI LC Plus jet nebulizers coupled to a DeVilbiss Pulmo-Aide compressor. The aerosols were sampled in 30-sec durations. The drug deposits on the impactor stages were assayed chemically using high-performance liquid chromatography (HPLC). The charges of nebulized deionized water, isotonic saline, and the three commercial products diluted with saline were also measured to analyze the contributions of the major nebule ingredients on charging. No mass assays were performed on these runs. All three commercial nebules generated net negative charges. The magnitude of the charges reduced over the period of nebulization. Ventolin and Bricanyl yielded similar charge profiles. Highly variable charges were produced from deionized water. On the other hand, nebulized saline reproducibly generated net positive charges. Diluted commercial nebules showed charge polarity inversion. The charge profiles of diluted salbutamol and terbutaline solutions resembled those of saline, while the charges from diluted ipratropium solutions fluctuated near neutrality. The charge profiles were shown to be influenced by the concentration and physicochemical properties of the drugs, as well as the history of nebulization. The drugs may have unique isoelectric concentrations in saline at which the nebulized droplets would carry near-zero charges. According to results from computational simulation models in the literature, the numbers of elementary charges per droplet estimated from the data were not high enough to potentially affect lung deposition.

Phenylboronate chromatography selectively separates glycoproteins through the manipulation of electrostatic, charge transfer, and cis-diol interactions.

PubMed

Carvalho, Rimenys J; Woo, James; Aires-Barros, M Raquel; Cramer, Steven M; Azevedo, Ana M

2014-10-01

Phenylboronate chromatography (PBC) has been applied for several years, however details regarding the mechanisms of interactions between the ligand and biomolecules are still scarce. The goal of this work is to investigate the various chemical interactions between proteins and their ligands, using a protein library containing both glycosylated and nonglycosylated proteins. Differences in the adsorption of these proteins over a pH range from 4 to 9 were related to two main properties: charge and presence of glycans. Acidic or neutral proteins were strongly adsorbed below pH 8 although the uncharged trigonal form of phenylboronate (PB) is less susceptible to forming electrostatic and cis-diol interactions with proteins. The glycosylated proteins were only adsorbed above pH 8 when the electrostatic repulsion between the boronate anion and the protein surface was mitigated (at 200 mM NaCl). All basic proteins were highly adsorbed above pH 8 with PB also acting as a cation-exchanger with binding occurring through electrostatic interactions. Batch adsorption performed at acidic conditions in the presence of Lewis base showed that charge-transfer interactions are critical for protein retention. This study demonstrates the multimodal interaction of PBC, which can be a selective tool for separation of different classes of proteins. Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Electrostatic interaction of positive charges on the surface of Psb31 with photosystem II in the diatom Chaetoceros gracilis.

PubMed

Nagao, Ryo; Suzuki, Takehiro; Okumura, Akinori; Kihira, Tomohiro; Toda, Ayaka; Dohmae, Naoshi; Nakazato, Katsuyoshi; Tomo, Tatsuya

2017-09-01

Psb31, a novel extrinsic protein found in diatom photosystem II (PSII), directly binds to PSII core subunits, independent of the other extrinsic proteins, and functions to maintain optimum oxygen evolution. However, how Psb31 electrostatically interacts with PSII intrinsic proteins remains to be clarified. In this study, we examined electrostatic interaction of Psb31 with PSII complexes isolated from the diatom Chaetoceros gracilis. Positive or negative charges of isolated Psb31 proteins were modified with N-succinimidyl propionate (NSP) or glycine methyl ester (GME), respectively, resulting in formation of uncharged groups. NSP-modified Psb31 did not bind to PSII with a concomitant increase in NSP concentration, whereas GME-modified Psb31 clearly bound to PSII with retention of oxygen-evolving activity, indicating that positive charges of Lys residues and the N-terminus on the surface of Psb31 are involved in electrostatic interactions with PSII intrinsic proteins. Mass spectrometry analysis of NSP-modified Psb31 and sequence comparisons of Psb31 from C. gracilis with other chromophyte algae led to identification of three Lys residues as possible binding sites to PSII. Based on these findings, together with our previous cross-linking study in diatom PSII and a red algal PSII structure, we discuss binding properties of Psb31 with PSII core proteins. Copyright © 2017 Elsevier B.V. All rights reserved.

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 role of charged surface residues in the binding ability of small hubs in protein-protein interaction networks

PubMed Central

Patil, Ashwini; Nakamura, Haruki

2007-01-01

Hubs are highly connected proteins in a protein-protein interaction network. Previous work has implicated disordered domains and high surface charge as the properties significant in the ability of hubs to bind multiple proteins. While conformational flexibility of disordered domains plays an important role in the binding ability of large hubs, high surface charge is the dominant property in small hubs. In this study, we further investigate the role of the high surface charge in the binding ability of small hubs in the absence of disordered domains. Using multipole expansion, we find that the charges are highly distributed over the hub surfaces. Residue enrichment studies show that the charged residues in hubs are more prevalent on the exposed surface, with the exception of Arg, which is predominantly found at the interface, as compared to non-hubs. This suggests that the charged residues act primarily from the exposed surface rather than the interface to affect the binding ability of small hubs. They do this through (i) enhanced intra-molecular electrostatic interactions to lower the desolvation penalty, (ii) indirect long – range intermolecular interactions with charged residues on the partner proteins for better complementarity and electrostatic steering, and (iii) increased solubility for enhanced diffusion-controlled rate of binding. Along with Arg, we also find a high prevalence of polar residues Tyr, Gln and His and the hydrophobic residue Met at the interfaces of hubs, all of which have the ability to form multiple types of interactions, indicating that the interfaces of hubs are optimized to participate in multiple interactions. PMID:27857564

The role of charged surface residues in the binding ability of small hubs in protein-protein interaction networks.

PubMed

Patil, Ashwini; Nakamura, Haruki

2007-01-01

Hubs are highly connected proteins in a protein-protein interaction network. Previous work has implicated disordered domains and high surface charge as the properties significant in the ability of hubs to bind multiple proteins. While conformational flexibility of disordered domains plays an important role in the binding ability of large hubs, high surface charge is the dominant property in small hubs. In this study, we further investigate the role of the high surface charge in the binding ability of small hubs in the absence of disordered domains. Using multipole expansion, we find that the charges are highly distributed over the hub surfaces. Residue enrichment studies show that the charged residues in hubs are more prevalent on the exposed surface, with the exception of Arg, which is predominantly found at the interface, as compared to non-hubs. This suggests that the charged residues act primarily from the exposed surface rather than the interface to affect the binding ability of small hubs. They do this through (i) enhanced intra-molecular electrostatic interactions to lower the desolvation penalty, (ii) indirect long - range intermolecular interactions with charged residues on the partner proteins for better complementarity and electrostatic steering, and (iii) increased solubility for enhanced diffusion-controlled rate of binding. Along with Arg, we also find a high prevalence of polar residues Tyr, Gln and His and the hydrophobic residue Met at the interfaces of hubs, all of which have the ability to form multiple types of interactions, indicating that the interfaces of hubs are optimized to participate in multiple interactions.

Lightning generation in Titan due to the electrical self-polarization properties of Methane

NASA Astrophysics Data System (ADS)

Quintero, A.; Falcón, N.

2009-05-01

We describe an electrical charge process in Titan's thunderclouds, due to the self-polarization properties or pyroelectricity of methane, which increases the internal electric field in thunderclouds and facilitates the charge generation and separation processes. Microphysics that generates lightning flashes is associated with the physical and chemical properties of the local atmosphere, so methane could be the principal agent of the electrical activity because of its great concentration in Titan's atmosphere. Besides, Titan's electrical activity should not be very influenced by Saturn's magnetosphere because lightning occurs at very low altitude above Titan's surface, compared with the greater distance of Saturn's magnetosphere and Titan's troposphere. Using an electrostatic treatment, we calculate the internal electric field of Titan's thunderclouds due to methane's pyroelectrical properties, 7.05×10^11 Vm^-1; and using the telluric capacitor approximation for thunderclouds, we calculate the total charge obtained for a typical Titan thundercloud, 2.67×10^9 C. However, it is not right to use an electrostatic treatment because charge times are very fast due to the large methane concentration in Titan's clouds and the life time of thunderclouds is very low (around 2 hours). We consider a time dependent mechanism, employing common Earth atmospheric approaches, because of the similitude in chemical composition of both atmospheres (mainly nitrogen), so the typical charge of a thundercloud in Titan should reach between 20 C to 40 C, like on Earth. We obtain that lightning occurs with a frequency between 2 and 6 KHz. In Titan's atmosphere, methane concentration is higher than on Earth, and atmospheric electrical activity is stronger, so this model could be consistent with the observed phenomenology.

Positively charged microporous ceramic membrane for the removal of Titan Yellow through electrostatic adsorption.

PubMed

Cheng, Xiuting; Li, Na; Zhu, Mengfu; Zhang, Lili; Deng, Yu; Deng, Cheng

2016-06-01

To develop a depth filter based on the electrostatic adsorption principle, positively charged microporous ceramic membrane was prepared from a diatomaceous earth ceramic membrane. The internal surface of the highly porous ceramic membrane was coated with uniformly distributed electropositive nano-Y2O3 coating. The dye removal performance was evaluated through pressurized filtration tests using Titan Yellow aqueous solution. It showed that positively charged microporous ceramic membrane exhibited a flow rate of 421L/(m(2)·hr) under the trans-membrane pressure of 0.03bar. Moreover it could effectively remove Titan Yellow with feed concentration of 10mg/L between pH3 to 8. The removal rate increased with the enhancement of the surface charge properties with a maximum rejection of 99.6%. This study provides a new and feasible method of removing organic dyes in wastewater. It is convinced that there will be a broad market for the application of charged ceramic membrane in the field of dye removal or recovery from industry wastewater. Copyright © 2016. Published by Elsevier B.V.

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.

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

Dielectric-Particle Injector For Processing Of Materials

NASA Technical Reports Server (NTRS)

Leung, Philip L.; Gabriel, Stephen B.

1992-01-01

Device generates electrically charged particles of solid, or droplets of liquid, fabricated from dielectric material and projects them electrostatically, possibly injecting them into electrostatic-levitation chamber for containerless processing. Dielectric-particle or -droplet injector charges dielectric particles or droplets on zinc plate with photo-electrons generated by ultraviolet illumination, then ejects charged particles or droplets electrostatically from plate.

A Triboelectric Sensor Array for Electrostatic Studies on the Lunar Surface

NASA Technical Reports Server (NTRS)

Johansen, Michael R.; Mackey, Paul J.; Calle, C. I.

2015-01-01

The moons electrostatic environment requires careful consideration in the development of future lunar landers. Electrostatically charged dust was well documented during the Apollo missions to cause thermal control, mechanical, and visibility issues. The fine dust particles that make up the surface are electrostatically charged as a result of numerous charging mechanisms. The relatively dry conditions on the moon creates a prime tribocharging environment during surface operations. The photoelectric effect is dominant for lunar day static charging, while plasma electrons are the main contributor for lunar night electrostatic effects. Electrostatic charging is also dependent on solar intensity, Earth-moon relative positions, and cosmic ray flux. This leads to a very complex and dynamic electrostatic environment that must be studied for the success of long term lunar missions.In order to better understand the electrostatic environment of planetary bodies, Kennedy Space Center, in previous collaboration with the Jet Propulsion Laboratory, has developed an electrostatic sensor suite. One of the instruments included in this package is the triboelectric sensor array. It is comprised of strategically selected materials that span the triboelectric series and that also have previous spaceflight history. In this presentation, we discuss detailed testing with the triboelectric sensor array performed at Kennedy Space Center. We will discuss potential benefits and use cases of this low mass, low cost sensor package, both for science and for mission success.

Tuning Electrostatic Potentials for Imaging the Quantum Properties of Massless Dirac Fermions in Graphene

NASA Astrophysics Data System (ADS)

Wong, Dillon

Graphene, a two-dimensional (2D) honeycomb lattice of sp 2-bonded carbon atoms, is renowned for its many extraordinary properties. Not only does it have an extremely high carrier mobility, exceptional mechanical strength, and fascinating optical behavior, graphene additionally has an interesting energy-momentum relationship that is emergent from its space group symmetry. Graphene's low-energy electronic excitations consist of quasiparticles whose energies disperse linearly with wavevector and obey a 2D massless Dirac equation with a modified speed of light. This fortuitous circumstance allows for the exploration of ultra-relativistic phenomena using conventional tabletop techniques common to solid state physics and material science. Here I discuss experiments that probe these ultra-relativistic effects via application of scanning tunneling microscopy (STM) and spectroscopy (STS) to graphene field-effect transistors (FETs) in proximity with charged impurities. The first part of this dissertation focuses on the ultra-relativistic Coulomb problem. Depending on the strength of the potential, the Coulomb problem for massless Dirac particles is divided into two regimes: the subcritical and the supercritical. The subcritical regime is characterized by an electron-hole asymmetry in the local density of states (LDOS) and, unlike in nonrelativistic quantum mechanics, does not support bound states. In contrast, the supercritical regime hosts quasi-bound states that are analogous to "atomic collapse" orbits predicted to occur in atoms with nuclear charge Z > 170. By using an STM tip to directly position calcium (Ca) impurities on a graphene surface, we assembled "artificial nuclei" and observed a transition between the subcritical and supercritical regimes with increasing nuclear charge. We also investigated the screening of these charged impurities by massless Dirac fermions while varying the graphene carrier concentration with an electrostatic gate. The second part of this dissertation focuses on the ultra-relativistic harmonic oscillator. We developed a method for manipulating charged defects inside the boron nitride (BN) substrate underneath graphene to construct circular graphene p-n junctions. These p-n junctions were effectively quantum dots that electrostatically trapped graphene's relativistic charge carriers, and we imaged the interference patterns corresponding to this quantum confinement. The observed energy-level spectra in our p-n junctions closely matched a theoretical spectrum obtained by solving the 2D massless Dirac equation with a quadratic potential, allowing us to identify each observed state with principal and angular momentum quantum numbers. The results discussed here provide insight into fundamental aspects of relativistic quantum mechanics and into graphene properties pertinent to technological applications. In particular, graphene's response to electrostatic potentials determines the scope in which its charge carriers can be directed and harnessed for useful purposes. Furthermore, many of the results contained in this dissertation are expected to generalize to other Dirac materials.

Acid-base properties of 2:1 clays. I. Modeling the role of electrostatics.

PubMed

Delhorme, Maxime; Labbez, Christophe; Caillet, Céline; Thomas, Fabien

2010-06-15

We present a theoretical investigation of the titratable charge of clays with various structural charge (sigma(b)): pyrophyllite (sigma(b) = 0 e x nm(-2)), montmorillonite (sigma(b) = -0.7 e x nm(-2)) and illite (sigma(b) = -1.2 e x nm(-2)). The calculations were carried out using a Monte Carlo method in the Grand Canonical ensemble and in the framework of the primitive model. The clay particle was modeled as a perfect hexagonal platelet, with an "ideal" crystal structure. The only fitting parameters used are the intrinsic equilibrium constants (pK(0)) for the protonation/deprotonation reactions of the broken-bond sites on the lateral faces of the clay particles, silanol, =SiO(-) + H(+) --> =SiOH, and aluminol, =AlO(-1/2) + H(+) --> =AlOH(+1/2). Simulations are found to give a satisfactory description of the acid-base titration of montmorillonite without any additional fitting parameter. In particular, combining the electrostatics from the crystal substitutions with ionization constants, the simulations satisfactorily catch the shift in the titration curve of montmorillonite according to the ionic strength. Change in the ionic strength modulates the screening of the electrostatic interactions which results in this shift. Accordingly, the PZNPC is found to shift toward alkaline pH upon increasing the permanent basal charge. Unlike previous mean field model results, a significant decrease in PZNPC values is predicted in response to stack formation. Finally, the mean field approach is shown to be inappropriate to study the acid-base properties of clays.

Anionic lipids and the maintenance of membrane electrostatics in eukaryotes.

PubMed

Platre, Matthieu Pierre; Jaillais, Yvon

2017-02-01

A wide range of signaling processes occurs at the cell surface through the reversible association of proteins from the cytosol to the plasma membrane. Some low abundant lipids are enriched at the membrane of specific compartments and thereby contribute to the identity of cell organelles by acting as biochemical landmarks. Lipids also influence membrane biophysical properties, which emerge as an important feature in specifying cellular territories. Such parameters are crucial for signal transduction and include lipid packing, membrane curvature and electrostatics. In particular, membrane electrostatics specifies the identity of the plasma membrane inner leaflet. Membrane surface charges are carried by anionic phospholipids, however the exact nature of the lipid(s) that powers the plasma membrane electrostatic field varies among eukaryotes and has been hotly debated during the last decade. Herein, we discuss the role of anionic lipids in setting up plasma membrane electrostatics and we compare similarities and differences that were found in different eukaryotic cells.

Development of an electrostatic propulsion engine using sub-micron powders as the reaction mass

NASA Technical Reports Server (NTRS)

Herbert, F.; Kendall, K. R.

1991-01-01

Asteroid sample return missions would benefit from development of an improved rocket engine. Chemical rockets achieve their large thrust with high mass consumption rate (dm/dt) but low exhaust velocity; therefore, a large fraction of their total mass is fuel. Present day ion thrusters are characterized by high exhaust velocity, but low dm/dt; thus, they are inherently low thrust devices. However, their high exhausy velocity is poorly matched to typical mission requirements and therefore, wastes energy. A better match would be intermediate between the two forms of propulsion. This could be achieved by electrostatically accelerating solid powder grains, raising the possibility that interplanetary material could be processed to use as reaction mass. An experiment to study the charging properties of sub-micron sized powder grains is described. If a suitable material can be identified, then it could be used as the reaction mass in an electrostatic propulsion engine. The experiment employs a time of flight measurement to determine the exhaust velocity (v) of various negatively charged powder grains that were charged and accelerated in a simple device. The purpose is to determine the charge to mass ratio that can be sustained for various substances. In order to be competitive with present day ion thrusters, a specific impulse (v/g) of 3000 to 5000 seconds is required. Preliminary results are presented. More speculatively, there are some mission profiles that would benefit from collection of reaction mass at the remote asteroid site. Experiments that examine the generation of sub-micron clusters by electrostatic self-disruption of geologically derived material are planned.

Cholesterol Promotes Protein Binding by Affecting Membrane Electrostatics and Solvation Properties

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

Doktorova, Milka; Heberle, Frederick A.; Kingston, Richard L.

Binding of the retroviral structural protein Gag to the cellular plasma membrane is mediated by the protein’s matrix (MA) domain. Prominent among MA-PM interactions is electrostatic attraction between the positively charged MA domain and the negatively charged plasma membrane inner leaflet. Previously, we reported that membrane association of HIV-1 Gag, as well as purified Rous sarcoma virus (RSV) MA and Gag, depends strongly on the presence of acidic lipids and is enhanced by cholesterol (Chol). The mechanism underlying this enhancement was unclear. Here in this paper, using a broad set of in vitro and in silico techniques we addressed molecularmore » mechanisms of association between RSV MA and model membranes, and investigated how Chol enhances this association. In neutron scattering experiments with liposomes in the presence or absence of Chol, MA preferentially interacted with preexisting POPS-rich clusters formed by nonideal lipid mixing, binding peripherally to the lipid headgroups with minimal perturbation to the bilayer structure. Molecular dynamics simulations showed a stronger MA-bilayer interaction in the presence of Chol, and a large Chol-driven increase in lipid packing and membrane surface charge density. Although in vitro MA-liposome association is influenced by disparate variables, including ionic strength and concentrations of Chol and charged lipids, continuum electrostatic theory revealed an underlying dependence on membrane surface potential. Together, these results conclusively show that Chol affects RSV MA-membrane association by making the electrostatic potential at the membrane surface more negative, while decreasing the penalty for lipid headgroup desolvation. The presented approach can be applied to other viral and nonviral proteins.« less

Cholesterol Promotes Protein Binding by Affecting Membrane Electrostatics and Solvation Properties

DOE PAGES

Doktorova, Milka; Heberle, Frederick A.; Kingston, Richard L.; ...

2017-11-07

Binding of the retroviral structural protein Gag to the cellular plasma membrane is mediated by the protein’s matrix (MA) domain. Prominent among MA-PM interactions is electrostatic attraction between the positively charged MA domain and the negatively charged plasma membrane inner leaflet. Previously, we reported that membrane association of HIV-1 Gag, as well as purified Rous sarcoma virus (RSV) MA and Gag, depends strongly on the presence of acidic lipids and is enhanced by cholesterol (Chol). The mechanism underlying this enhancement was unclear. Here in this paper, using a broad set of in vitro and in silico techniques we addressed molecularmore » mechanisms of association between RSV MA and model membranes, and investigated how Chol enhances this association. In neutron scattering experiments with liposomes in the presence or absence of Chol, MA preferentially interacted with preexisting POPS-rich clusters formed by nonideal lipid mixing, binding peripherally to the lipid headgroups with minimal perturbation to the bilayer structure. Molecular dynamics simulations showed a stronger MA-bilayer interaction in the presence of Chol, and a large Chol-driven increase in lipid packing and membrane surface charge density. Although in vitro MA-liposome association is influenced by disparate variables, including ionic strength and concentrations of Chol and charged lipids, continuum electrostatic theory revealed an underlying dependence on membrane surface potential. Together, these results conclusively show that Chol affects RSV MA-membrane association by making the electrostatic potential at the membrane surface more negative, while decreasing the penalty for lipid headgroup desolvation. The presented approach can be applied to other viral and nonviral proteins.« less

Electrostatic dust transport on the surfaces of airless bodies

NASA Astrophysics Data System (ADS)

Wang, X.; Schwan, J.; Hsu, H. W.; Horanyi, M.

2015-12-01

The surfaces of airless bodies are charged due to the exposure to solar wind plasma and UV radiation. Dust particles on the regolith of these surfaces can become charged, and may move and even get lofted due to electrostatic force. Electrostatic dust transport has been a long-standing problem that may be related to many observed phenomena on the surfaces of airless planetary bodies, including the lunar horizon glow, the dust ponds on asteroid Eros, the spokes in Saturn's rings, and more recently, the collection of dust particles ejected off Comet 67P, observed by Rosetta. In order to resolve these puzzles, a handful of laboratory experiments have been performed in the past and demonstrated that dust indeed moves and lifts from surfaces exposed to plasma. However, the exact mechanisms for the mobilization of dust particles still remain a mystery. Current charging models, including the so-called "shared charge model" and the charge fluctuation theory, will be discussed. It is found that neither of these models can explain the results from either laboratory experiments or in-situ observations. Recently, single dust trajectories were captured with our new dust experiments, enabling novel micro-scale investigations. The particles' initial launch speeds and size distributions are analyzed, and a new so-called "patched charge model" is proposed to explain our findings. We identify the role of plasma micro-cavities that are formed in-between neighboring dust particles. The emitted secondary or photo- electrons are proposed to be absorbed inside the micro-cavities, resulting in significant charge accumulation on the exposed patches of the surfaces of neighboring particles. The resulting enhanced Coulomb force (repulsion) between particles is likely the dominant force to mobilize and lift them off the surface. The role of other properties, including surface morphology, cohesion and photoelectron charging, will also be discussed.

The effect of various quantum mechanically derived partial atomic charges on the bulk properties of chloride-based ionic liquids

NASA Astrophysics Data System (ADS)

Zolghadr, Amin Reza; Ghatee, Mohammad Hadi; Moosavi, Fatemeh

2016-08-01

Partial atomic charges using various quantum mechanical calculations for [Cnmim]Cl (n = 1, 4) ionic liquids (ILs) are obtained and used for development of molecular dynamics simulation (MD) force fields. The isolated ion pairs are optimized using HF, B3LYP, and MP2 methods for electronic structure with 6-311++G(d,p) basis set. Partial atomic charges are assigned to the atomic center with CHELPG and NBO methods. The effect of these sets of partial charges on the static and dynamic properties of ILs is evaluated by performing a series of MD simulations and comparing the essential thermodynamic properties with the available experimental data and available molecular dynamics simulation results. In contrast to the general trends reported for ionic liquids with BF4, PF6, and iodide anions (in which restrained electrostatic potential (RESP) charges are preferred), partial charges derived by B3LYP-NBO method are relatively good in prediction of the structural, dynamical, and thermodynamic energetic properties of the chloride based ILs.

Adsorption of different amphiphilic molecules onto polystyrene latices.

PubMed

Jódar-Reyes, A B; Ortega-Vinuesa, J L; Martín-Rodríguez, A

2005-02-15

In order to know the influence of the surface characteristics and the chain properties on the adsorption of amphiphilic molecules onto polystyrene latex, a set of experiments to study the adsorption of ionic surfactants, nonionic surfactants and an amphiphilic synthetic peptide on different latex dispersions was performed. The adsorbed amount versus the equilibrium surfactant concentration was determined. The main adsorption mechanism was the hydrophobic attraction between the nonpolar tail of the molecule and the hydrophobic regions of the latex surface. This attraction overcame the electrostatic repulsion between chains and latex surface with identical charge sign. However, the electrostatic interactions chain-surface and chain-chain also played a role. General patterns for the adsorption of ionic chains on charged latex surfaces could be established. Regarding the shape, the isotherms presented different plateaus corresponding to electrostatic effects and conformational changes. The surfactant size also affects the adsorption results: the higher the hydrophilic moiety in the surfactant molecule the lower the adsorbed amount.

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.

Electrostatic complementarity at protein/protein interfaces.

PubMed

McCoy, A J; Chandana Epa, V; Colman, P M

1997-05-02

Calculation of the electrostatic potential of protein-protein complexes has led to the general assertion that protein-protein interfaces display "charge complementarity" and "electrostatic complementarity". In this study, quantitative measures for these two terms are developed and used to investigate protein-protein interfaces in a rigorous manner. Charge complementarity (CC) was defined using the correlation of charges on nearest neighbour atoms at the interface. All 12 protein-protein interfaces studied had insignificantly small CC values. Therefore, the term charge complementarity is not appropriate for the description of protein-protein interfaces when used in the sense measured by CC. Electrostatic complementarity (EC) was defined using the correlation of surface electrostatic potential at protein-protein interfaces. All twelve protein-protein interfaces studied had significant EC values, and thus the assertion that protein-protein association involves surfaces with complementary electrostatic potential was substantially confirmed. The term electrostatic complementarity can therefore be used to describe protein-protein interfaces when used in the sense measured by EC. Taken together, the results for CC and EC demonstrate the relevance of the long-range effects of charges, as described by the electrostatic potential at the binding interface. The EC value did not partition the complexes by type such as antigen-antibody and proteinase-inhibitor, as measures of the geometrical complementarity at protein-protein interfaces have done. The EC value was also not directly related to the number of salt bridges in the interface, and neutralisation of these salt bridges showed that other charges also contributed significantly to electrostatic complementarity and electrostatic interactions between the proteins. Electrostatic complementarity as defined by EC was extended to investigate the electrostatic similarity at the surface of influenza virus neuraminidase where the epitopes of two monoclonal antibodies, NC10 and NC41, overlap. Although NC10 and NC41 both have quite high values of EC for their interaction with neuraminidase, the similarity in electrostatic potential generated by the two on the overlapping region of the epitopes is insignificant. Thus, it is possible for two antibodies to recognise the electrostatic surface of a protein in dissimilar ways.

Electrostatic Model Applied to ISS Charged Water Droplet Experiment

NASA Technical Reports Server (NTRS)

Stevenson, Daan; Schaub, Hanspeter; Pettit, Donald R.

2015-01-01

The electrostatic force can be used to create novel relative motion between charged bodies if it can be isolated from the stronger gravitational and dissipative forces. Recently, Coulomb orbital motion was demonstrated on the International Space Station by releasing charged water droplets in the vicinity of a charged knitting needle. In this investigation, the Multi-Sphere Method, an electrostatic model developed to study active spacecraft position control by Coulomb charging, is used to simulate the complex orbital motion of the droplets. When atmospheric drag is introduced, the simulated motion closely mimics that seen in the video footage of the experiment. The electrostatic force's inverse dependency on separation distance near the center of the needle lends itself to analytic predictions of the radial motion.

Discrete bivariate population balance modelling of heteroaggregation processes.

PubMed

Rollié, Sascha; Briesen, Heiko; Sundmacher, Kai

2009-08-15

Heteroaggregation in binary particle mixtures was simulated with a discrete population balance model in terms of two internal coordinates describing the particle properties. The considered particle species are of different size and zeta-potential. Property space is reduced with a semi-heuristic approach to enable an efficient solution. Aggregation rates are based on deterministic models for Brownian motion and stability, under consideration of DLVO interaction potentials. A charge-balance kernel is presented, relating the electrostatic surface potential to the property space by a simple charge balance. Parameter sensitivity with respect to the fractal dimension, aggregate size, hydrodynamic correction, ionic strength and absolute particle concentration was assessed. Results were compared to simulations with the literature kernel based on geometric coverage effects for clusters with heterogeneous surface properties. In both cases electrostatic phenomena, which dominate the aggregation process, show identical trends: impeded cluster-cluster aggregation at low particle mixing ratio (1:1), restabilisation at high mixing ratios (100:1) and formation of complex clusters for intermediate ratios (10:1). The particle mixing ratio controls the surface coverage extent of the larger particle species. Simulation results are compared to experimental flow cytometric data and show very satisfactory agreement.

Interaction between Stray Electrostatic Fields and a Charged Free-Falling Test Mass

NASA Astrophysics Data System (ADS)

Antonucci, F.; Cavalleri, A.; Dolesi, R.; Hueller, M.; Nicolodi, D.; Tu, H. B.; Vitale, S.; Weber, W. J.

2012-05-01

We present an experimental analysis of force noise caused by stray electrostatic fields acting on a charged test mass inside a conducting enclosure, a key problem for precise gravitational experiments. Measurement of the average field that couples to the test mass charge, and its fluctuations, is performed with two independent torsion pendulum techniques, including direct measurement of the forces caused by a change in electrostatic charge. We analyze the problem with an improved electrostatic model that, coupled with the experimental data, also indicates how to correctly measure and null the stray field that interacts with the test mass charge. Our measurements allow a conservative upper limit on acceleration noise, of 2(fm/s2)/Hz1/2 for frequencies above 0.1 mHz, for the interaction between stray fields and charge in the LISA gravitational wave mission.

Teaching Electrostatics in University Courses

ERIC Educational Resources Information Center

Hughes, J. F.

1974-01-01

Describes an optional course on applied electrostatics that was offered to electrical engineers in their final year. Topics included the determination of electric fields, nature of the charging process, static electricity in liquids, solid state processes, charged particle applications, and electrostatic ignition. (GS)

Clear, Conductive, Transparent, Flexible Space Durable Composite Films for Electrostatic Charge Mitigation

NASA Technical Reports Server (NTRS)

Watson, Kent A.; Connell, John W.; Delozier, Donavon M.; Smith, Joseph G., Jr.

2004-01-01

Space environmentally durable polymeric films with low color and sufficient electrical conductivity to mitigate electrostatic charge (ESC) build-up have been under investigation as part of a materials development activity. These materials have potential applications on advanced spacecraft, particularly on large, deployable, ultra-light weight Gossamer spacecraft. The approach taken to impart sufficient electrical conductivity into the polymer film while maintaining flexibility is to use single wall carbon nanotubes (SWNTs) as conductive additives. Approaches investigated in our lab involved an in-situ polymerization method, addition of SWNTs to a polymer containing reactive end-groups, and spray coating of polymer surfaces. The work described herein is a summary of the current status of this project. Surface conductivities (measured as surface resistance) in the range sufficient for ESC mitigation were achieved with minimal effects on the physical, thermal, mechanical and optical properties of the films. Additionally, the electrical conductivity was not affected by harsh mechanical manipulation of the films. The chemistry and physical properties of these nanocomposites will be discussed.

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.

Nanowell-Trapped Charged Ligand-Bearing Nanoparticle Surfaces – A Novel Method of Enhancing Flow-Resistant Cell Adhesion

PubMed Central

Tran, Phat L.; Gamboa, Jessica R.; McCracken, Katherine E.; Riley, Mark R.

2014-01-01

Assuring cell adhesion to an underlying biomaterial surface is vital in implant device design and tissue engineering, particularly under circumstances where cells are subjected to potential detachment from overriding fluid flow. Cell-substrate adhesion is a highly regulated process involving the interplay of mechanical properties, surface topographic features, electrostatic charge, and biochemical mechanisms. At the nanoscale level the physical properties of the underlying substrate are of particular importance in cell adhesion. Conventionally, natural, pro-adhesive, and often thrombogenic, protein biomaterials are frequently utilized to facilitate adhesion. In the present study nanofabrication techniques are utilized to enhance the biological functionality of a synthetic polymer surface, polymethymethacrylate, with respect to cell adhesion. Specifically we examine the effect on cell adhesion of combining: 1. optimized surface texturing, 2. electrostatic charge and 3. cell adhesive ligands, uniquely assembled on the substrata surface, as an ensemble of nanoparticles trapped in nanowells. Our results reveal that the ensemble strategy leads to enhanced, more than simply additive, endothelial cell adhesion under both static and flow conditions. This strategy may be of particular utility for enhancing flow-resistant endothelialization of blood-contacting surfaces of cardiovascular devices subjected to flow-mediated shear. PMID:23225491

Subunit assembly of hemoglobin: an important determinant of hematologic phenotype.

PubMed

Bunn, H F

1987-01-01

Hemoglobin's physiologic properties depend on the orderly assembly of its subunits in erythropoietic cells. The biosynthesis of alpha- and beta-globin polypeptide chains is normally balanced. Heme rapidly binds to the globin subunit, either during translation or shortly thereafter. The formation of the alpha beta-dimer is facilitated by electrostatic attraction of a positively charged alpha-subunit to a negatively charged beta-subunit. The alpha beta-dimer dissociates extremely slowly. The difference between the rate of dissociation of alpha beta- and alpha gamma-dimers with increasing pH explains the well-known alkaline resistance of Hb F. Two dimers combine to form the functioning alpha 2 beta 2-tetramer. This model of hemoglobin assembly explains the different levels of positively charged and negatively charged mutant hemoglobins that are encountered in heterozygotes and the effect of alpha-thalassemia and heme deficiency states in modifying the level of the variant hemoglobin as well as Hb A2. Electrostatic interactions also affect the binding of hemoglobin to the cytoplasmic surface of the red cell membrane and may underlie the formation of target cells. Enhanced binding of positively charged variants such as S and C trigger a normally dormant pathway for potassium and water loss. Thus, the positive charge on beta c is responsible for the two major contributors to the pathogenesis of Hb SC disease: increased proportion of Hb S and increased intracellular hemoglobin concentration. It is likely that electrostatic interactions play an important role in the assembly of a number of other multisubunit macromolecules, including membrane receptors, cytoskeletal proteins, and DNA binding proteins.

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

Point-to-plane and plane-to-plane electrostatic charge injection atomization for insulating liquids

NASA Astrophysics Data System (ADS)

Malkawi, Ghazi

An electrostatic charge injection atomizer was fabricated and used to introduce and study the electrostatic charge injection atomization methods for highly viscous vegetable oils and high conductivity low viscosity aviation fuel, JP8. The total, spray and leakage currents and spray breakup characteristics for these liquids were investigated and compared with Diesel fuel data. Jet breakup and spray atomization mechanism showed differences for vegetable oils and lower viscosity hydrocarbon fuels. For vegetable oils, a bending/spinning instability phenomenon was observed similar to the phenomenon found in liquid jets of high viscosity polymer solutions. The spray tip lengths and cone angles were presented qualitatively and quantitatively and correlated with the appropriate empirical formulas. The different stages of the breakup mechanisms for such oils, as a function of specific charges and flow rates, were discussed. In order to make this method of atomization more suitable for practical use in high flow rate applications, a blunt face electrode (plane-to-plane) was used as the charge emitter in place of a single pointed electrode (point-to-plane). This allowed the use of a multi-orifice emitter that maintained a specific charge with the flow rate increase which could not be achieved with the needle electrode. The effect of the nozzle geometry, liquid physical properties and applied bulk flow on the spray charge, total charge, maximum critical spray specific charge and electrical efficiency compared with the needle point-to-plane atomizer results was presented. Our investigation revealed that the electrical efficiency of the atomizer is dominated by the charge forced convection rate rather than charge transport by ion motilities and liquid motion by the electric field. As a result of the electric coulomb forces between the electrified jets, the multi-orifice atomizer provided a unique means of dispersing the fuel in a hollow cone with wide angles making the new method suitable for variety of combustion applications.

Charge transfer properties of pentacene adsorbed on silver: DFT study

NASA Astrophysics Data System (ADS)

N, Rekha T.; Rajkumar, Beulah J. M.

2015-06-01

Charge transfer properties of pentacene adsorbed on silver is investigated using DFT methods. Optimized geometry of pentacene after adsorption on silver indicates distortion in hexagonal structure of the ring close to the silver cluster and deviations in co-planarity of carbon atoms due to the variations in bond angles and dihedral angles. Theoretically simulated absorption spectrum has a symmetric surface plasmon resonance peak around 486nm corresponding to the transfer of charge from HOMO-2 to LUMO. Theoretical SERS confirms the process of adsorption, tilted orientation of pentacene on silver surface and the charge transfers reported. Localization of electron density arising from redistribution of electrostatic potential together with a reduced bandgap of pentacene after adsorption on silver suggests its utility in the design of electro active organic semiconducting devices.

Designing injectable beta-hairpin peptide hydrogels for cartilage tissue engineering application

NASA Astrophysics Data System (ADS)

Sinthuvanich, Chomdao

In this work, it was demonstrated that peptide-based gels having different electrostatic network character but similar mechanical properties can be designed by modulating the primary sequence of the peptides used for self-assembly. As a result, HLT2 and HET1 peptides, having formal charge states of +5 per monomer, were designed using MAX8, a peptide with a charge state of +7 per monomer, as a template. Using gels prepared from all three peptides (MAX8, HLT2, and HET1), it was shown that the electropositive character of the network influences chondrocyte behavior. Specifically, the less electropositive gel (HLT2) is able to maintain chondrocyte viability and phenotype. In contrast, chondrocytes encapsulated in the more positively charged gel (MAX8) are more prone to dedifferentiation, resulting in tissue constructs with inferior mechanical properties. Gels prepared from peptides having the same net charge but differing only in their primary sequences (HLT2 and HET1) were also shown to influence cell behavior, but only during the early period of culturing. If constructs derived from these two different peptide gels are allowed to culture for extended times, their mechanical properties become similar. This suggests that the amino acid composition and sequence of the peptides used to make the gels also influences cell behavior, but perhaps not to the extent that network electrostatics plays. Supplementation of bioactive factors in the culturing media, as opposed to being encapsulated directly in the network, was shown to adversely affect the cellular response resulting in tissue constructs where extracellular matrix (ECM) components are non-uniformly distributed. When bioactive factors were encapsulated and co-delivered with cells, positive results were observed, particularly when cells were co-encapsulated with the growth factor, TGF-β1. The effect of TGF-β1 on cellular response and the mechanical properties of the tissue-engineered constructs is largely governed by the ability of the growth factor to be retained within the hydrogels and made available to the cells, which in turn, dictate the quality of the engineered tissue. Rational peptide design was also employed to generate negatively charged peptides capable of folding and self-assembling under physiological conditions to afford electronegative gel. Initial designs resulted in peptides that undergo gelation in response to a change in environmental pH and temperature. Modification of these initially designed peptides led to the design of VE3 and VEQ1, two negatively charged peptides that can be used to directly encapsulate chondrocytes providing gel-cell constructs with homogeneous cellular distribution. Finally, the positively charged peptide gel (HET1) and negatively charged peptide gel (VE3) were compared to investigate the influence of vastly different network electrostatics on the response of encapsulated primary chondrocytes. In these gels, a majority of cells were able to retain their chondrocyte phenotype within the scaffold regardless of which gel was used for encapsulation and delivery. However, the positively charge hydrogel is better at supporting cell proliferation and ECM accumulation. On the other hand, the cells encapsulated in the negatively charged hydrogel were less proliferative and the negatively charged hydrogel had a limited ability to retain ECM produced by the cells. In contrast, when culturing in the presence of TGF-β1, constructs derived from the negatively charged gel showed greater compressive moduli than those derived from the positively charged hydrogel. This difference is largely due to the amount of TGF-β1 made available to the encapsulated cells as a function of time, which was found to be governed by the electrostatic character of the hydrogel network. This work indicates that network electrostatics influence the response of encapsulated chondrocytes, retention of secreted ECM, and the diffusion of bioactive factors necessary for the generation of engineered cartilage. During the course of these studies, I have a serendipitous discovery that a derivative of one of the material forming β-hairpin peptides displays anticancer activity. Chapter 8 describes this peptide, SVS-1, and its mechanism of action. (Abstract shortened by UMI.).

Low charge state heavy ion production with sub-nanosecond laser.

PubMed

Kanesue, T; Kumaki, M; Ikeda, S; Okamura, M

2016-02-01

We have investigated laser ablation plasma of various species using nanosecond and sub-nanosecond lasers for both high and low charge state ion productions. We found that with sub-nanosecond laser, the generated plasma has a long tail which has low charge state ions determined by an electrostatic ion analyzer even under the laser irradiation condition for highly charged ion production. This can be caused by insufficient laser absorption in plasma plume. This property might be suitable for low charge state ion production. We used a nanosecond laser and a sub-nanosecond laser for low charge state ion production to investigate the difference of generated plasma using the Zirconium target.

Low charge state heavy ion production with sub-nanosecond laser

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

Kanesue, T., E-mail: tkanesue@bnl.gov; Okamura, M.; Kumaki, M.

2016-02-15

We have investigated laser ablation plasma of various species using nanosecond and sub-nanosecond lasers for both high and low charge state ion productions. We found that with sub-nanosecond laser, the generated plasma has a long tail which has low charge state ions determined by an electrostatic ion analyzer even under the laser irradiation condition for highly charged ion production. This can be caused by insufficient laser absorption in plasma plume. This property might be suitable for low charge state ion production. We used a nanosecond laser and a sub-nanosecond laser for low charge state ion production to investigate the differencemore » of generated plasma using the Zirconium target.« less

Improved Barrier Properties in Flexible Plastic Substrates

DTIC Science & Technology

2009-01-01

layer 2:1 sandwich is required to balance this charge deficit. The extra charge is provided by a layer of large cations, usually potassium or sodium...ions (K+).32,30 Each of the potassium ions in this interiayer is shared among 12 oxygen atoms and the electrostatic force between the potassium ion...layer. Potassium • Aluminum • Silicon • Oxygen {-* Hydroxyl pair b axfs" This tabulation giving the layer by layer population of elements

Atom-bond electronegativity equalization method fused into molecular mechanics. I. A seven-site fluctuating charge and flexible body water potential function for water clusters.

PubMed

Yang, Zhong-Zhi; Wu, Yang; Zhao, Dong-Xia

2004-02-08

Recently, experimental and theoretical studies on the water system are very active and noticeable. A transferable intermolecular potential seven points approach including fluctuation charges and flexible body (ABEEM-7P) based on a combination of the atom-bond electronegativity equalization and molecular mechanics (ABEEM/MM), and its application to small water clusters are explored and tested in this paper. The consistent combination of ABEEM and molecular mechanics (MM) is to take the ABEEM charges of atoms, bonds, and lone-pair electrons into the intermolecular electrostatic interaction term in molecular mechanics. To examine the charge transfer we have used two models coming from the charge constraint types: one is a charge neutrality constraint on whole water system and the other is on each water molecule. Compared with previous water force fields, the ABEEM-7P model has two characters: (1) the ABEEM-7P model not only presents the electrostatic interaction of atoms, bonds and lone-pair electrons and their changing in respond to different ambient environment but also introduces "the hydrogen bond interaction region" in which a new parameter k(lp,H)(R(lp,H)) is used to describe the electrostatic interaction of the lone-pair electron and the hydrogen atom which can form the hydrogen bond; (2) nonrigid but flexible water body permitting the vibration of the bond length and angle is allowed due to the combination of ABEEM and molecular mechanics, and for van der Waals interaction the ABEEM-7P model takes an all atom-atom interaction, i.e., oxygen-oxygen, hydrogen-hydrogen, oxygen-hydrogen interaction into account. The ABEEM-7P model based on ABEEM/MM gives quite accurate predictions for gas-phase state properties of the small water clusters (H(2)O)(n) (n=2-6), such as optimized geometries, monomer dipole moments, vibrational frequencies, and cluster interaction energies. Due to its explicit description of charges and the hydrogen bond, the ABEEM-7P model will be applied to discuss properties of liquid water, ice, aqueous solutions, and biological systems.

Ionic strength independence of charge distributions in solvation of biomolecules

NASA Astrophysics Data System (ADS)

Virtanen, J. J.; Sosnick, T. R.; Freed, K. F.

2014-12-01

Electrostatic forces enormously impact the structure, interactions, and function of biomolecules. We perform all-atom molecular dynamics simulations for 5 proteins and 5 RNAs to determine the dependence on ionic strength of the ion and water charge distributions surrounding the biomolecules, as well as the contributions of ions to the electrostatic free energy of interaction between the biomolecule and the surrounding salt solution (for a total of 40 different biomolecule/solvent combinations). Although water provides the dominant contribution to the charge density distribution and to the electrostatic potential even in 1M NaCl solutions, the contributions of water molecules and of ions to the total electrostatic interaction free energy with the solvated biomolecule are comparable. The electrostatic biomolecule/solvent interaction energies and the total charge distribution exhibit a remarkable insensitivity to salt concentrations over a huge range of salt concentrations (20 mM to 1M NaCl). The electrostatic potentials near the biomolecule's surface obtained from the MD simulations differ markedly, as expected, from the potentials predicted by continuum dielectric models, even though the total electrostatic interaction free energies are within 11% of each other.

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.

Charge sniffer for electrostatics demonstrations

NASA Astrophysics Data System (ADS)

Dinca, Mihai P.

2011-02-01

An electronic electroscope with a special design for demonstrations and experiments on static electricity is described. It operates as an electric charge sniffer by detecting slightly charged objects when they are brought to the front of its sensing electrode. The sniffer has the advantage of combining high directional sensitivity with a logarithmic bar display. It allows for the identification of electric charge polarity during charge separation by friction, peeling, electrostatic induction, batteries, or secondary coils of power transformers. Other experiments in electrostatics, such as observing the electric field of an oscillating dipole and the distance dependence of the electric field generated by simple charge configurations, are also described.

Three-dimensional quantitative structure-property relationship (3D-QSPR) models for prediction of thermodynamic properties of polychlorinated biphenyls (PCBs): enthalpy of vaporization.

PubMed

Puri, Swati; Chickos, James S; Welsh, William J

2002-01-01

Three-dimensional Quantitative Structure-Property Relationship (QSPR) models have been derived using Comparative Molecular Field Analysis (CoMFA) to correlate the vaporization enthalpies of a representative set of polychlorinated biphenyls (PCBs) at 298.15 K with their CoMFA-calculated physicochemical properties. Various alignment schemes, such as inertial, as is, and atom fit, were employed in this study. The CoMFA models were also developed using different partial charge formalisms, namely, electrostatic potential (ESP) charges and Gasteiger-Marsili (GM) charges. The most predictive model for vaporization enthalpy (Delta(vap)H(m)(298.15 K)), with atom fit alignment and Gasteiger-Marsili charges, yielded r2 values 0.852 (cross-validated) and 0.996 (conventional). The vaporization enthalpies of PCBs increased with the number of chlorine atoms and were found to be larger for the meta- and para-substituted isomers. This model was used to predict Delta(vap)H(m)(298.15 K) of the entire set of 209 PCB congeners.

Quantifying the thickness of the electrical double layer neutralizing a planar electrode: the capacitive compactness.

PubMed

Guerrero-García, Guillermo Iván; González-Tovar, Enrique; Chávez-Páez, Martín; Kłos, Jacek; Lamperski, Stanisław

2017-12-20

The spatial extension of the ionic cloud neutralizing a charged colloid or an electrode is usually characterized by the Debye length associated with the supporting charged fluid in the bulk. This spatial length arises naturally in the linear Poisson-Boltzmann theory of point charges, which is the cornerstone of the widely used Derjaguin-Landau-Verwey-Overbeek formalism describing the colloidal stability of electrified macroparticles. By definition, the Debye length is independent of important physical features of charged solutions such as the colloidal charge, electrostatic ion correlations, ionic excluded volume effects, or specific short-range interactions, just to mention a few. In order to include consistently these features to describe more accurately the thickness of the electrical double layer of an inhomogeneous charged fluid in planar geometry, we propose here the use of the capacitive compactness concept as a generalization of the compactness of the spherical electrical double layer around a small macroion (González-Tovar et al., J. Chem. Phys. 2004, 120, 9782). To exemplify the usefulness of the capacitive compactness to characterize strongly coupled charged fluids in external electric fields, we use integral equations theory and Monte Carlo simulations to analyze the electrical properties of a model molten salt near a planar electrode. In particular, we study the electrode's charge neutralization, and the maximum inversion of the net charge per unit area of the electrode-molten salt system as a function of the ionic concentration, and the electrode's charge. The behaviour of the associated capacitive compactness is interpreted in terms of the charge neutralization capacity of the highly correlated charged fluid, which evidences a shrinking/expansion of the electrical double layer at a microscopic level. The capacitive compactness and its first two derivatives are expressed in terms of experimentally measurable macroscopic properties such as the differential and integral capacity, the electrode's surface charge density, and the mean electrostatic potential at the electrode's surface.

Ewald Electrostatics for Mixtures of Point and Continuous Line Charges.

PubMed

Antila, Hanne S; Tassel, Paul R Van; Sammalkorpi, Maria

2015-10-15

Many charged macro- or supramolecular systems, such as DNA, are approximately rod-shaped and, to the lowest order, may be treated as continuous line charges. However, the standard method used to calculate electrostatics in molecular simulation, the Ewald summation, is designed to treat systems of point charges. We extend the Ewald concept to a hybrid system containing both point charges and continuous line charges. We find the calculated force between a point charge and (i) a continuous line charge and (ii) a discrete line charge consisting of uniformly spaced point charges to be numerically equivalent when the separation greatly exceeds the discretization length. At shorter separations, discretization induces deviations in the force and energy, and point charge-point charge correlation effects. Because significant computational savings are also possible, the continuous line charge Ewald method presented here offers the possibility of accurate and efficient electrostatic calculations.

A FRET sensor enables quantitative measurements of membrane charges in live cells.

PubMed

Ma, Yuanqing; Yamamoto, Yui; Nicovich, Philip R; Goyette, Jesse; Rossy, Jérémie; Gooding, J Justin; Gaus, Katharina

2017-04-01

Membrane charge has a critical role in protein trafficking and signaling. However, quantification of the effective electrostatic potential of cellular membranes has remained challenging. We developed a fluorescence membrane charge sensor (MCS) that reports changes in the membrane charge of live cells via Förster resonance energy transfer (FRET). MCS is permanently attached to the inner leaflet of the plasma membrane and shows a linear, reversible and fast response to changes of the electrostatic potential. The sensor can monitor a wide range of cellular treatments that alter the electrostatic potential, such as incorporation and redistribution of charged lipids and alterations in cytosolic ion concentration. Applying the sensor to T cell biology, we used it to identify charged membrane domains in the immunological synapse. Further, we found that electrostatic interactions prevented spontaneous phosphorylation of the T cell receptor and contributed to the formation of signaling clusters in T cells.

Interaction between stray electrostatic fields and a charged free-falling test mass.

PubMed

Antonucci, F; Cavalleri, A; Dolesi, R; Hueller, M; Nicolodi, D; Tu, H B; Vitale, S; Weber, W J

2012-05-04

We present an experimental analysis of force noise caused by stray electrostatic fields acting on a charged test mass inside a conducting enclosure, a key problem for precise gravitational experiments. Measurement of the average field that couples to the test mass charge, and its fluctuations, is performed with two independent torsion pendulum techniques, including direct measurement of the forces caused by a change in electrostatic charge. We analyze the problem with an improved electrostatic model that, coupled with the experimental data, also indicates how to correctly measure and null the stray field that interacts with the test mass charge. Our measurements allow a conservative upper limit on acceleration noise, of 2  (fm/s2)/Hz(1/2) for frequencies above 0.1 mHz, for the interaction between stray fields and charge in the LISA gravitational wave mission.

Polarizable six-point water models from computational and empirical optimization.

PubMed

Tröster, Philipp; Lorenzen, Konstantin; Tavan, Paul

2014-02-13

Tröster et al. (J. Phys. Chem B 2013, 117, 9486-9500) recently suggested a mixed computational and empirical approach to the optimization of polarizable molecular mechanics (PMM) water models. In the empirical part the parameters of Buckingham potentials are optimized by PMM molecular dynamics (MD) simulations. The computational part applies hybrid calculations, which combine the quantum mechanical description of a H2O molecule by density functional theory (DFT) with a PMM model of its liquid phase environment generated by MD. While the static dipole moments and polarizabilities of the PMM water models are fixed at the experimental gas phase values, the DFT/PMM calculations are employed to optimize the remaining electrostatic properties. These properties cover the width of a Gaussian inducible dipole positioned at the oxygen and the locations of massless negative charge points within the molecule (the positive charges are attached to the hydrogens). The authors considered the cases of one and two negative charges rendering the PMM four- and five-point models TL4P and TL5P. Here we extend their approach to three negative charges, thus suggesting the PMM six-point model TL6P. As compared to the predecessors and to other PMM models, which also exhibit partial charges at fixed positions, TL6P turned out to predict all studied properties of liquid water at p0 = 1 bar and T0 = 300 K with a remarkable accuracy. These properties cover, for instance, the diffusion constant, viscosity, isobaric heat capacity, isothermal compressibility, dielectric constant, density, and the isobaric thermal expansion coefficient. This success concurrently provides a microscopic physical explanation of corresponding shortcomings of previous models. It uniquely assigns the failures of previous models to substantial inaccuracies in the description of the higher electrostatic multipole moments of liquid phase water molecules. Resulting favorable properties concerning the transferability to other temperatures and conditions like the melting of ice are also discussed.

APPARATUS FOR CLEANING GASES WITH ELECTROSTATICALLY CHARGED PARTICLES

DOEpatents

Johnstone, H.F.

1960-02-01

An apparatus is described for cleaning gases with the help of electrostatically charged pellets. The pellets are blown past baffles in a conduit and into the center of a rotuting body of the gas to be cleaned. The pellets are charged electrostatically by impinging on the baffles. The pellets collect the particles suspended in the gas in their passage from the center of the rotating body to its edge.

Statistical field theory description of inhomogeneous polarizable soft matter

NASA Astrophysics Data System (ADS)

Martin, Jonathan M.; Li, Wei; Delaney, Kris T.; Fredrickson, Glenn H.

2016-10-01

We present a new molecularly informed statistical field theory model of inhomogeneous polarizable soft matter. The model is based on fluid elements, referred to as beads, that can carry a net monopole of charge at their center of mass and a fixed or induced dipole through a Drude-type distributed charge approach. The beads are thus polarizable and naturally manifest attractive van der Waals interactions. Beyond electrostatic interactions, beads can be given soft repulsions to sustain fluid phases at arbitrary densities. Beads of different types can be mixed or linked into polymers with arbitrary chain models and sequences of charged and uncharged beads. By such an approach, it is possible to construct models suitable for describing a vast range of soft-matter systems including electrolyte and polyelectrolyte solutions, ionic liquids, polymerized ionic liquids, polymer blends, ionomers, and block copolymers, among others. These bead models can be constructed in virtually any ensemble and converted to complex-valued statistical field theories by Hubbard-Stratonovich transforms. One of the fields entering the resulting theories is a fluctuating electrostatic potential; other fields are necessary to decouple non-electrostatic interactions. We elucidate the structure of these field theories, their consistency with macroscopic electrostatic theory in the absence and presence of external electric fields, and the way in which they embed van der Waals interactions and non-uniform dielectric properties. Their suitability as a framework for computational studies of heterogeneous soft matter systems using field-theoretic simulation techniques is discussed.

Beyond the continuum: how molecular solvent structure affects electrostatics and hydrodynamics at solid-electrolyte interfaces.

PubMed

Bonthuis, Douwe Jan; Netz, Roland R

2013-10-03

Standard continuum theory fails to predict several key experimental results of electrostatic and electrokinetic measurements at aqueous electrolyte interfaces. In order to extend the continuum theory to include the effects of molecular solvent structure, we generalize the equations for electrokinetic transport to incorporate a space dependent dielectric profile, viscosity profile, and non-electrostatic interaction potential. All necessary profiles are extracted from atomistic molecular dynamics (MD) simulations. We show that the MD results for the ion-specific distribution of counterions at charged hydrophilic and hydrophobic interfaces are accurately reproduced using the dielectric profile of pure water and a non-electrostatic repulsion in an extended Poisson-Boltzmann equation. The distributions of Na(+) at both surface types and Cl(-) at hydrophilic surfaces can be modeled using linear dielectric response theory, whereas for Cl(-) at hydrophobic surfaces it is necessary to apply nonlinear response theory. The extended Poisson-Boltzmann equation reproduces the experimental values of the double-layer capacitance for many different carbon-based surfaces. In conjunction with a generalized hydrodynamic theory that accounts for a space dependent viscosity, the model captures the experimentally observed saturation of the electrokinetic mobility as a function of the bare surface charge density and the so-called anomalous double-layer conductivity. The two-scale approach employed here-MD simulations and continuum theory-constitutes a successful modeling scheme, providing basic insight into the molecular origins of the static and kinetic properties of charged surfaces, and allowing quantitative modeling at low computational cost.

Statistical field theory description of inhomogeneous polarizable soft matter.

PubMed

Martin, Jonathan M; Li, Wei; Delaney, Kris T; Fredrickson, Glenn H

2016-10-21

We present a new molecularly informed statistical field theory model of inhomogeneous polarizable soft matter. The model is based on fluid elements, referred to as beads, that can carry a net monopole of charge at their center of mass and a fixed or induced dipole through a Drude-type distributed charge approach. The beads are thus polarizable and naturally manifest attractive van der Waals interactions. Beyond electrostatic interactions, beads can be given soft repulsions to sustain fluid phases at arbitrary densities. Beads of different types can be mixed or linked into polymers with arbitrary chain models and sequences of charged and uncharged beads. By such an approach, it is possible to construct models suitable for describing a vast range of soft-matter systems including electrolyte and polyelectrolyte solutions, ionic liquids, polymerized ionic liquids, polymer blends, ionomers, and block copolymers, among others. These bead models can be constructed in virtually any ensemble and converted to complex-valued statistical field theories by Hubbard-Stratonovich transforms. One of the fields entering the resulting theories is a fluctuating electrostatic potential; other fields are necessary to decouple non-electrostatic interactions. We elucidate the structure of these field theories, their consistency with macroscopic electrostatic theory in the absence and presence of external electric fields, and the way in which they embed van der Waals interactions and non-uniform dielectric properties. Their suitability as a framework for computational studies of heterogeneous soft matter systems using field-theoretic simulation techniques is discussed.

Complex fluids with mobile charge-regulating macro-ions

NASA Astrophysics Data System (ADS)

Markovich, Tomer; Andelman, David; Podgornik, Rudi

2017-10-01

We generalize the concept of charge regulation of ionic solutions, and apply it to complex fluids with mobile macro-ions having internal non-electrostatic degrees of freedom. The suggested framework provides a convenient tool for investigating systems where mobile macro-ions can self-regulate their charge (e.g., proteins). We show that even within a simplified charge-regulation model, the charge dissociation equilibrium results in different and notable properties. Consequences of the charge regulation include a positional dependence of the effective charge of the macro-ions, a non-monotonic dependence of the effective Debye screening length on the concentration of the monovalent salt, a modification of the electric double-layer structure, and buffering by the macro-ions of the background electrolyte.

Limiting assumptions in molecular modeling: electrostatics.

PubMed

Marshall, Garland R

2013-02-01

Molecular mechanics attempts to represent intermolecular interactions in terms of classical physics. Initial efforts assumed a point charge located at the atom center and coulombic interactions. It is been recognized over multiple decades that simply representing electrostatics with a charge on each atom failed to reproduce the electrostatic potential surrounding a molecule as estimated by quantum mechanics. Molecular orbitals are not spherically symmetrical, an implicit assumption of monopole electrostatics. This perspective reviews recent evidence that requires use of multipole electrostatics and polarizability in molecular modeling.

Cholesterol Promotes Protein Binding by Affecting Membrane Electrostatics and Solvation Properties.

PubMed

Doktorova, Milka; Heberle, Frederick A; Kingston, Richard L; Khelashvili, George; Cuendet, Michel A; Wen, Yi; Katsaras, John; Feigenson, Gerald W; Vogt, Volker M; Dick, Robert A

2017-11-07

Binding of the retroviral structural protein Gag to the cellular plasma membrane is mediated by the protein's matrix (MA) domain. Prominent among MA-PM interactions is electrostatic attraction between the positively charged MA domain and the negatively charged plasma membrane inner leaflet. Previously, we reported that membrane association of HIV-1 Gag, as well as purified Rous sarcoma virus (RSV) MA and Gag, depends strongly on the presence of acidic lipids and is enhanced by cholesterol (Chol). The mechanism underlying this enhancement was unclear. Here, using a broad set of in vitro and in silico techniques we addressed molecular mechanisms of association between RSV MA and model membranes, and investigated how Chol enhances this association. In neutron scattering experiments with liposomes in the presence or absence of Chol, MA preferentially interacted with preexisting POPS-rich clusters formed by nonideal lipid mixing, binding peripherally to the lipid headgroups with minimal perturbation to the bilayer structure. Molecular dynamics simulations showed a stronger MA-bilayer interaction in the presence of Chol, and a large Chol-driven increase in lipid packing and membrane surface charge density. Although in vitro MA-liposome association is influenced by disparate variables, including ionic strength and concentrations of Chol and charged lipids, continuum electrostatic theory revealed an underlying dependence on membrane surface potential. Together, these results conclusively show that Chol affects RSV MA-membrane association by making the electrostatic potential at the membrane surface more negative, while decreasing the penalty for lipid headgroup desolvation. The presented approach can be applied to other viral and nonviral proteins. Copyright © 2017 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Electrostatic potential of B-DNA: effect of interionic correlations.

PubMed Central

Gavryushov, S; Zielenkiewicz, P

1998-01-01

Modified Poisson-Boltzmann (MPB) equations have been numerically solved to study ionic distributions and mean electrostatic potentials around a macromolecule of arbitrarily complex shape and charge distribution. Results for DNA are compared with those obtained by classical Poisson-Boltzmann (PB) calculations. The comparisons were made for 1:1 and 2:1 electrolytes at ionic strengths up to 1 M. It is found that ion-image charge interactions and interionic correlations, which are neglected by the PB equation, have relatively weak effects on the electrostatic potential at charged groups of the DNA. The PB equation predicts errors in the long-range electrostatic part of the free energy that are only approximately 1.5 kJ/mol per nucleotide even in the case of an asymmetrical electrolyte. In contrast, the spatial correlations between ions drastically affect the electrostatic potential at significant separations from the macromolecule leading to a clearly predicted effect of charge overneutralization. PMID:9826596

Effective charges and virial pressure of concentrated macroion solutions

DOE PAGES

Boon, Niels; Guerrero-García, Guillermo Ivan; van Roij, René; ...

2015-07-13

The stability of colloidal suspensions is crucial in a wide variety of processes, including the fabrication of photonic materials and scaffolds for biological assemblies. The ionic strength of the electrolyte that suspends charged colloids is widely used to control the physical properties of colloidal suspensions. The extensively used two-body Derjaguin-Landau-Verwey-Overbeek (DLVO) approach allows for a quantitative analysis of the effective electrostatic forces between colloidal particles. DLVO relates the ionic double layers, which enclose the particles, to their effective electrostatic repulsion. Nevertheless, the double layer is distorted at high macroion volume fractions. Therefore, DLVO cannot describe the many-body effects that arisemore » in concentrated suspensions. In this paper, we show that this problem can be largely resolved by identifying effective point charges for the macroions using cell theory. This extrapolated point charge (EPC) method assigns effective point charges in a consistent way, taking into account the excluded volume of highly charged macroions at any concentration, and thereby naturally accounting for high volume fractions in both salt-free and added-salt conditions. We provide an analytical expression for the effective pair potential and validate the EPC method by comparing molecular dynamics simulations of macroions and monovalent microions that interact via Coulombic potentials to simulations of macroions interacting via the derived EPC effective potential. The simulations reproduce the macroion-macroion spatial correlation and the virial pressure obtained with the EPC model. Finally, our findings provide a route to relate the physical properties such as pressure in systems of screened Coulomb particles to experimental measurements.« less

Electrostatics in pharmaceutical aerosols for inhalation.

PubMed

Wong, Jennifer; Chan, Hak-Kim; Kwok, Philip Chi Lip

2013-08-01

Electrostatics continues to play an important role in pharmaceutical aerosols for inhalation. Despite its ubiquitous nature, the charging process is complex and not well understood. Nonetheless, significant advances in the past few years continue to improve understanding and lead to better control of electrostatics. The purpose of this critical review is to present an overview of the literature, with an emphasis on how electrostatic charge can be useful in improving pulmonary drug delivery.

Surface Electrostatic Potential and Water Orientation in the presence of Sodium Octanoate Dilute Monolayers Studied by Means of Molecular Dynamics Simulations.

PubMed

Bernardino, Kalil; de Moura, André F

2015-10-13

A series of atomistic molecular dynamics simulations were performed in the present investigation to assess the spontaneous formation of surfactant monolayers of sodium octanoate at the water-vacuum interface. The surfactant surface coverage increased until a saturation threshold was achieved, after which any further surfactant addition led to the formation of micellar aggregates within the solution. The saturated films were not densely packed, as might be expected for short-chained surfactants, and all films regardless of the surface coverage presented surfactant molecules with the same ordering pattern, namely, with the ionic heads toward the aqueous solution and the tails lying nearly parallel to the interface. The major contributions to the electrostatic surface potential came from the charged heads and the counterion distribution, which nearly canceled out each other. The balance between the oppositely charged ions rendered the electrostatic contributions from water meaningful, amounting to ca. 10% of the contributions arising from the ionic species. And even the aliphatic tails, whose atoms bear relatively small partial atomic charges as compared to the polar molecules and molecular fragments, contributed with ca. 20% of the total electrostatic surface potential of the systems under investigation. Although the aliphatic tails were not so orderly arranged as in a compact film, the C-H bonds assumed a preferential orientation, leading to an increased contribution to the electrostatic properties of the interface. The most prominent feature arising from the partitioning of the electrostatic potential into individual contributions was the long-range ordering of the water molecules. This ordering of the water molecules produced a repulsive dipole-dipole interaction between the two interfaces, which increased with the surface coverage. Only for a water layer wider than 10 nm was true bulk behavior observed, and the repulsive dipole-dipole interaction faded away.

Mechanism of the dielectric enhancement in polymer-alumina nano-particle composites

NASA Astrophysics Data System (ADS)

Jacob, Rebecca; Jacob, Anne Pavitra; Mainwaring, David E.

2009-09-01

Polymer-alumina nano-composites with enhanced dielectric properties as a possibility to enable the miniaturization of devices have been reported. The enhancement of dielectric properties was found to be unique to the polymer. In the present work, the mechanism of the dielectric enhancement is established by performing ab initio molecular orbital calculations in order to study the molecular interactions in the interfacial region between the alumina-nano-particle surface and the polymer medium. The calculations predict the existence of strong electrostatic attraction between the positive charge on the aluminium of the alumina clusters and the negative charge of the oxygens of the polymer at the polymer-nano-particle interface resulting in an increase in the dipole moment and the polarization of the system leading to enhanced dielectric properties. The oxygen thus plays a dual role by involving in covalent bonding with the polymer chain and electrostatic bonding interactions with the alumina nano-particles. The unique structure of the polymer provides the highly electronegative oxygens, as carbonyl groups or ether linkages in conjugation with aromatic rings in an extended polymer chain system, facilitating this type of bonding at the interface.

The Charging of Composites in the Space Environment

NASA Technical Reports Server (NTRS)

Czepiela, Steven A.

1997-01-01

Deep dielectric charging and subsequent electrostatic discharge in composite materials used on spacecraft have become greater concerns since composite materials are being used more extensively as main structural components. Deep dielectric charging occurs when high energy particles penetrate and deposit themselves in the insulating material of spacecraft components. These deposited particles induce an electric field in the material, which causes the particles to move and thus changes the electric field. The electric field continues to change until a steady state is reached between the incoming particles from the space environment and the particles moving away due to the electric field. An electrostatic discharge occurs when the electric field is greater than the dielectric strength of the composite material. The goal of the current investigation is to investigate deep dielectric charging in composite materials and ascertain what modifications have to be made to the composite properties to alleviate any breakdown issues. A 1-D model was created. The space environment, which is calculated using the Environmental Workbench software, the composite material properties, and the electric field and voltage boundary conditions are input into the model. The output from the model is the charge density, electric field, and voltage distributions as functions of the depth into the material and time. Analysis using the model show that there should be no deep dielectric charging problem with conductive composites such as carbon fiber/epoxy. With insulating materials such as glass fiber/epoxy, Kevlar, and polymers, there is also no concern of deep dielectric charging problems with average day-to-day particle fluxes. However, problems can arise during geomagnetic substorms and solar particle events where particle flux levels increase by several orders of magnitude, and thus increase the electric field in the material by several orders of magnitude. Therefore, the second part of this investigation was an experimental attempt to measure the continuum electrical properties of a carbon fiber/epoxy composite, and to create a composite with tailorable conductivity without affecting its mechanical properties. The measurement of the conductivity and dielectric strength of carbon fiber/epoxy composites showed that these properties are surface layer dominated and difficult to measure. In the second experimental task, the conductivity of a glass fiber/epoxy composite was increased by 3 orders of magnitude, dielectric constant was increased approximately by a factor of 16, with minimal change to the mechanical properties, by adding conductive carbon black to the epoxy.

Anionic lipids and the maintenance of membrane electrostatics in eukaryotes

PubMed Central

Platre, Matthieu Pierre

2017-01-01

ABSTRACT A wide range of signaling processes occurs at the cell surface through the reversible association of proteins from the cytosol to the plasma membrane. Some low abundant lipids are enriched at the membrane of specific compartments and thereby contribute to the identity of cell organelles by acting as biochemical landmarks. Lipids also influence membrane biophysical properties, which emerge as an important feature in specifying cellular territories. Such parameters are crucial for signal transduction and include lipid packing, membrane curvature and electrostatics. In particular, membrane electrostatics specifies the identity of the plasma membrane inner leaflet. Membrane surface charges are carried by anionic phospholipids, however the exact nature of the lipid(s) that powers the plasma membrane electrostatic field varies among eukaryotes and has been hotly debated during the last decade. Herein, we discuss the role of anionic lipids in setting up plasma membrane electrostatics and we compare similarities and differences that were found in different eukaryotic cells. PMID:28102755

Josephson junction in the quantum mesoscopic electric circuits with charge discreteness

NASA Astrophysics Data System (ADS)

Pahlavani, H.

2018-04-01

A quantum mesoscopic electrical LC-circuit with charge discreteness including a Josephson junction is considered and a nonlinear Hamiltonian that describing the dynamic of such circuit is introduced. The quantum dynamical behavior (persistent current probability) is studied in the charge and phase regimes by numerical solution approaches. The time evolution of charge and current, number-difference and the bosonic phase and also the energy spectrum of a quantum mesoscopic electric LC-circuit with charge discreteness that coupled with a Josephson junction device are investigated. We show the role of the coupling energy and the electrostatic Coulomb energy of the Josephson junction in description of the quantum behavior and the spectral properties of a quantum mesoscopic electrical LC-circuits with charge discreteness.

Collection of biological and non-biological particles by new and used filters made from glass and electrostatically charged synthetic fibers.

PubMed

Raynor, P C; Kim, B G; Ramachandran, G; Strommen, M R; Horns, J H; Streifel, A J

2008-02-01

Synthetic filters made from fibers carrying electrostatic charges and fiberglass filters that do not carry electrostatic charges are both utilized commonly in heating, ventilating, and air-conditioning (HVAC) systems. The pressure drop and efficiency of a bank of fiberglass filters and a bank of electrostatically charged synthetic filters were measured repeatedly for 13 weeks in operating HVAC systems at a hospital. Additionally, the efficiency with which new and used fiberglass and synthetic filters collected culturable biological particles was measured in a test apparatus. Pressure drop measurements adjusted to equivalent flows indicated that the synthetic filters operated with a pressure drop less than half that of the fiberglass filters throughout the test. When measured using total ambient particles, synthetic filter efficiency decreased during the test period for all particle diameters. For particles 0.7-1.0 mum in diameter, efficiency decreased from 92% to 44%. It is hypothesized that this reduction in collection efficiency may be due to charge shielding. Efficiency did not change significantly for the fiberglass filters during the test period. However, when measured using culturable biological particles in the ambient air, efficiency was essentially the same for new filters and filters used for 13 weeks in the hospital for both the synthetic and fiberglass filters. It is hypothesized that the lack of efficiency reduction for culturable particles may be due to their having higher charge than non-biological particles, allowing them to overcome the effects of charge shielding. The type of particles requiring capture may be an important consideration when comparing the relative performance of electrostatically charged synthetic and fiberglass filters. Electrostatically charged synthetic filters with high initial efficiency can frequently replace traditional fiberglass filters with lower efficiency in HVAC systems because properly designed synthetic filters offer less resistance to air flow. Although the efficiency of charged synthetic filters at collecting non-biological particles declined substantially with use, the efficiency of these filters at collecting biological particles remained steady. These findings suggest that the merits of electrostatically charged synthetic HVAC filters relative to fiberglass filters may be more pronounced if collection of biological particles is of primary concern.

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

Energy conversion in polyelectrolyte hydrogels

NASA Astrophysics Data System (ADS)

Olvera de La Cruz, Monica; Erbas, Aykut; Olvera de la Cruz Team

Energy conversion and storage have been an active field of research in nanotechnology parallel to recent interests towards renewable energy. Polyelectrolyte (PE) hydrogels have attracted considerable attention in this field due to their mechanical flexibility and stimuli-responsive properties. Ideally, when a hydrogel is deformed, applied mechanical work can be converted into electrostatic, elastic and steric-interaction energies. In this talk, we discuss the results of our extensive molecular dynamics simulations of PE hydrogels. We demonstrate that, on deformation, hydrogels adjust their deformed state predominantly by altering electrostatic interactions between their charged groups rather than excluded-volume and bond energies. This is due to the hydrogel's inherent tendency to preserve electro-neutrality in its interior, in combination with correlations imposed by backbone charges. Our findings are valid for a wide range of compression ratios and ionic strengths. The electrostatic-energy alterations that we observe in our MD simulations may induce pH or redox-potential changes inside the hydrogels. The resulting energetic difference can be harvested, for instance, analogously to a Carnot engine, or facilitated for sensor applications. Center for Bio-inspired Energy Science (CBES).

A self-consistent transport model for molecular conduction based on extended Hückel theory with full three-dimensional electrostatics

NASA Astrophysics Data System (ADS)

Zahid, F.; Paulsson, M.; Polizzi, E.; Ghosh, A. W.; Siddiqui, L.; Datta, S.

2005-08-01

We present a transport model for molecular conduction involving an extended Hückel theoretical treatment of the molecular chemistry combined with a nonequilibrium Green's function treatment of quantum transport. The self-consistent potential is approximated by CNDO (complete neglect of differential overlap) method and the electrostatic effects of metallic leads (bias and image charges) are included through a three-dimensional finite element method. This allows us to capture spatial details of the electrostatic potential profile, including effects of charging, screening, and complicated electrode configurations employing only a single adjustable parameter to locate the Fermi energy. As this model is based on semiempirical methods it is computationally inexpensive and flexible compared to ab initio models, yet at the same time it is able to capture salient qualitative features as well as several relevant quantitative details of transport. We apply our model to investigate recent experimental data on alkane dithiol molecules obtained in a nanopore setup. We also present a comparison study of single molecule transistors and identify electronic properties that control their performance.

A Charge-Exchange Neutral Particle Analyzer for an Inertial Electrostatic Confinement Fusion Device

NASA Astrophysics Data System (ADS)

Becerra, Gabriel; Kulcinski, Gerald; Santarius, John; Emmert, Gilbert

2013-10-01

An electrostatic energy analyzer for outgoing charge-exchange neutral particles has been designed and constructed for application on HELIOS, an inertial electrostatic confinement (IEC) fusion device designed for advanced fuel studies. Ions are extracted from an external helicon plasma source and subsequently accelerated radially into an electrostatic potential well set up by a semi-transparent cathode grid inside the HELIOS spherical chamber. Analysis of fast neutrals produced by charge exchange between energetic ions and background gas yields information on primary ion energy spectra, as well as a quantitative measure of charge exchange as an energy loss mechanism in IEC devices. Preliminary data with helium is used to benchmark the two-charge-state helium formalism of VICTER, a numerical code on spherically convergent ion flow, as it relates to IEC operation with helium-3 fuel. Research supported by the Greatbatch Foundation.

Spin relaxation measurements of electrostatic bias in intermolecular exploration

NASA Astrophysics Data System (ADS)

Teng, Ching-Ling; Bryant, Robert G.

2006-04-01

We utilize the paramagnetic contribution to proton spin-lattice relaxation rate constants induced by freely diffusing charged paramagnetic centers to investigate the effect of charge on the intermolecular exploration of a protein by the small molecule. The proton NMR spectrum provided 255 resolved resonances that report how the explorer molecule local concentration varies with position on the surface. The measurements integrate over local dielectric constant variations, and, in principle, provide an experimental characterization of the surface free energy sampling biases introduced by the charge distribution on the protein. The experimental results for ribonuclease A obtained using positive, neutral, and negatively charged small nitroxide radicals are qualitatively similar to those expected from electrostatic calculations. However, while systematic electrostatic trends are apparent, the three different combinations of the data sets do not yield internally consistent values for the electrostatic contribution to the intermolecular free energy. We attribute this failure to the weakness of the electrostatic sampling bias for charged nitroxides in water and local variations in effective translational diffusion constant at the water-protein interface, which enters the nuclear spin relaxation equations for the nitroxide-proton dipolar coupling.

Versatile organic (fullerene)-inorganic (CdTe nanoparticle) nanoensembles.

PubMed

Guldi, Dirk M; Zilbermann, Israel; Anderson, Greg; Kotov, Nicholas A; Tagmatarchis, Nikos; Prato, Maurizio

2004-11-10

Novel organic (positively charged fullerene)-inorganic (negatively charged CdTe nanoparticle) nanoensembles were devised through electrostatic interactions and probed as versatile donor-acceptor hybrids. Photoirradiation of their homogeneous solutions, containing the electrostatically packed components, let to very long-lived (1.3 ms) charge separated states.

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.

Change of electric dipole moment in charge transfer transitions of ferrocene oligomers studied by ultrafast two-photon absorption

NASA Astrophysics Data System (ADS)

Mikhaylov, Alexander; Arias, Eduardo; Moggio, Ivana; Ziolo, Ronald; Uudsemaa, Merle; Trummal, Aleksander; Cooper, Thomas; Rebane, Aleksander

2017-02-01

Change of permanent electric dipole moment in the lower-energy charge transfer transitions for a series of symmetrical and non-symmetrical ferrocene-phenyleneethynylene oligomers were studied by measuring the corresponding femtosecond two-photon absorption cross section spectra, and were determined to be in the range Δμ = 3 - 10 D. Quantum-chemical calculations of Δμ for the non-symmetrical oligomers show good quantitative agreement with the experimental results, thus validating two-photon absorption spectroscopy as a viable experimental approach to study electrostatic properties of organometallics and other charge transfer systems.

Development and characterisation of semi-crystalline composite granules: The effect of particle chemistry and the electrostatic charging

NASA Astrophysics Data System (ADS)

Haque, Syed N.; Hussain, Tariq; Chowdhry, Babur Z.; Douroumis, Dennis; Scoutaris, Nikolaos; Nokhodchi, Ali; Maniruzzaman, Mohammed

2017-12-01

This study investigated the surface of semi-crystalline composite granules produced via a novel mechano-chemical process and assessed the effect of electrostatic charging. Ibuprofen (IBU), a model drug with low solubility and known associated processing challenges was loaded in composite granules to improve its processibility and dissolution rates. Synthetic amorphous mesoporous magnesium alumina metasilicate (MAS) was co-processed with hydrophilic HPMC polymer in the presence of polyethylene glycol 2000 (PEG) and deionised water. The solid state analyses conducted by scanning electron microscopy (SEM), X-ray powder diffraction (XRPD) and differential scanning calorimetry (DSC) revealed the existence of semi-crystalline IBU in the complex composite structures. Dynamic vapour sorption (DVS) study showed the water sorption and desorption profiles of the manufactured composite granules as well as the effect of water on the solid-state stability of IBU in various formulations. Advanced surface analysis conducted via energy dispersive X-ray (EDS) revealed homogenous distribution of the drug/excipients on the surface of the granules while atomic force microscopy (AFM) complemented the findings. The electrostatic charge analysis showed variable charge property which is affected by the size of the particles/granules. As expected, the in vitro dissolution study showed about 5 fold increase in the release rates of IBU compared to that of the bulk drug. The mechanochemical processing has been demonstrated as an efficient technique to develop semi-crystalline composite granules with enhanced dissolution rates of water insoluble drugs.

Biochemical enhancement of transdermal delivery with magainin peptide: modification of electrostatic interactions by changing pH.

PubMed

Kim, Yeu-Chun; Late, Sameer; Banga, Ajay K; Ludovice, Peter J; Prausnitz, Mark R

2008-10-01

Magainin is a naturally occurring, pore-forming peptide that has recently been shown to increase skin permeability. This study tested the hypothesis that electrostatic forces between magainin peptides and drugs mediate drug transport across the skin. Electrostatic interaction between positively charged magainin and a negatively charged model drug, fluorescein, was attractive at pH 7.4 and resulted in a 35-fold increase in delivery across human epidermis in vitro when formulated with 2% N-lauroylsarcosine in 50% ethanol. Increasing to pH 10 or 11 largely neutralized magainin's charge, which eliminated enhancement due to magainin. Shielding electrostatic interactions with 1-2M NaCl solution similarly eliminated enhancement. Showing the opposite dependence on pH, electrostatic interaction between magainin and a positively charged anti-nausea drug, granisetron, was largely neutralized at pH 10 and resulted in a 92-fold increase in transdermal delivery. Decreasing to pH 5 increased magainin's positive charge, which repelled granisetron and progressively decreased transdermal flux. Circular dichroism analysis, multi-photon microscopy, and FTIR spectroscopy showed no significant pH effect on magainin secondary structure, magainin deposition in stratum corneum, or stratum corneum lipid order, respectively. We conclude that magainin increases transdermal delivery by a mechanism involving electrostatic interaction between magainin peptides and drugs.

Biochemical enhancement of transdermal delivery with magainin peptide: Modification of electrostatic interactions by changing pH

PubMed Central

Kim, Yeu-Chun; Late, Sameer; Banga, Ajay K.; Ludovice, Peter J.; Prausnitz, Mark R.

2008-01-01

Magainin is a naturally occurring, pore-forming peptide that has recently been shown to increase skin permeability. This study tested the hypothesis that electrostatic forces between magainin peptides and drugs mediate drug transport across the skin. Electrostatic interaction between positively charged magainin and a negatively charged model drug, fluorescein, was attractive at pH 7.4 and resulted in a 35 fold increase in delivery across human epidermis in vitro when formulated with 2% N-lauroylsarcosine in 50% ethanol. Increasing to pH 10 or 11 largely neutralized magainin’s charge, which eliminated enhancement due to magainin. Shielding electrostatic interactions with 1–2 M NaCl solution similarly eliminated enhancement. Showing the opposite dependence on pH, electrostatic interaction between magainin and a positively charged anti-nausea drug, granisetron, was largely neutralized at pH 10 and resulted in a 59 fold increase in transdermal delivery. Decreasing to pH 5 increased magainin’s positive charge, which repelled granisetron and progressively decreased transdermal flux. Circular dichroism analysis, multi-photon microscopy, and FTIR spectroscopy showed no significant pH effect on magainin secondary structure, magainin deposition in stratum corneum, or stratum corneum lipid order, respectively. We conclude that magainin increases transdermal delivery by a mechanism involving electrostatic interaction between magainin peptides and drugs. PMID:18601987

Electrostatic Explorations.

ERIC Educational Resources Information Center

Gallai, Ditta; Stewart, Gay

1998-01-01

Presents a set of hands-on electrostatics experiments in the form of an activity guide and worksheet through which students discover the different types of electric charge, Coulomb's Law, induced charge separation, and grounding. (DDR)

Fabrication of graphene/polyaniline composite multilayer films by electrostatic layer-by-layer assembly

NASA Astrophysics Data System (ADS)

Cong, Jiaojiao; Chen, Yuze; Luo, Jing; Liu, Xiaoya

2014-10-01

A novel graphene/polyaniline composite multilayer film was fabricated by electrostatic interactions induced layer-by-layer self-assembly technique, using water dispersible and negatively charged chemically converted graphene (CCG) and positively charged polyaniline (PANI) as building blocks. CCG was achieved through partly reduced graphene oxide, which remained carboxyl group on its surface. The remaining carboxyl groups not only retain the dispersibility of CCG, but also allow the growth of the multilayer films via electrostatic interactions between graphene and PANI. The structure and morphology of the obtained CCG/PANI multilayer film are characterized by attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy, Ultraviolet-visible absorption spectrum (UV-vis), scanning electron microscopy (SEM), Raman spectroscopy and X-Ray Diffraction (XRD). The electrochemical properties of the resulting film are studied using cyclic voltammetry (CV), which showed that the resulting CCG/PANI multilayer film kept electroactivity in neutral solution and showed outstanding cyclic stability up to 100 cycles. Furthermore, the composite film exhibited good electrocatalytic ability toward ascorbic acid (AA) with a linear response from 1×10-4 to 1.2×10-3 M with the detect limit of 5×10-6 M. This study provides a facile and effective strategy to fabricate graphene/PANI nanocomposite film with good electrochemical property, which may find potential applications in electronic devices such as electrochemical sensor.

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

On the equilibrium charge density at tilt grain boundaries

NASA Astrophysics Data System (ADS)

Srikant, V.; Clarke, D. R.

1998-05-01

The equilibrium charge density and free energy of tilt grain boundaries as a function of their misorientation is computed using a Monte Carlo simulation that takes into account both the electrostatic and configurational energies associated with charges at the grain boundary. The computed equilibrium charge density increases with the grain-boundary angle and approaches a saturation value. The equilibrium charge density at large-angle grain boundaries compares well with experimental values for large-angle tilt boundaries in GaAs. The computed grain-boundary electrostatic energy is in agreement with the analytical solution to a one-dimensional Poisson equation at high donor densities but indicates that the analytical solution overestimates the electrostatic energy at lower donor densities.

Apparent electric charge of protein molecules. Human thyroxine - binding proteins.

PubMed

Hocman, G; Sadlon, J

1977-01-01

1. By comparison of electrophoretic mobilities of two different charged particles under the same conditions the net elementary electrostatic charge of one particle could be calculated when the charge of the other is known. 2. The electrophoretic mobility of human thyroxine - binding globulin does not depend upon the concentration of Tris - HCl buffer in the range 0.05 to 0.20 molar. The value of this mobility is 0.078 and 0.083 cm2 vol(-1) hour(-1) at pH 7.0 and 8.6, respectively. 3. The net elementary electrostatic charge of the human thyroxine - binding globulin appears to be approximately 22 negative elementary electrostatic units in mild alkaline solutions.

Quantitative nanoscale electrostatics of viruses

NASA Astrophysics Data System (ADS)

Hernando-Pérez, M.; Cartagena-Rivera, A. X.; Lošdorfer Božič, A.; Carrillo, P. J. P.; San Martín, C.; Mateu, M. G.; Raman, A.; Podgornik, R.; de Pablo, P. J.

2015-10-01

Electrostatics is one of the fundamental driving forces of the interaction between biomolecules in solution. In particular, the recognition events between viruses and host cells are dominated by both specific and non-specific interactions and the electric charge of viral particles determines the electrostatic force component of the latter. Here we probe the charge of individual viruses in liquid milieu by measuring the electrostatic force between a viral particle and the Atomic Force Microscope tip. The force spectroscopy data of co-adsorbed φ29 bacteriophage proheads and mature virions, adenovirus and minute virus of mice capsids is utilized for obtaining the corresponding density of charge for each virus. The systematic differences of the density of charge between the viral particles are consistent with the theoretical predictions obtained from X-ray structural data. Our results show that the density of charge is a distinguishing characteristic of each virus, depending crucially on the nature of the viral capsid and the presence/absence of the genetic material.Electrostatics is one of the fundamental driving forces of the interaction between biomolecules in solution. In particular, the recognition events between viruses and host cells are dominated by both specific and non-specific interactions and the electric charge of viral particles determines the electrostatic force component of the latter. Here we probe the charge of individual viruses in liquid milieu by measuring the electrostatic force between a viral particle and the Atomic Force Microscope tip. The force spectroscopy data of co-adsorbed φ29 bacteriophage proheads and mature virions, adenovirus and minute virus of mice capsids is utilized for obtaining the corresponding density of charge for each virus. The systematic differences of the density of charge between the viral particles are consistent with the theoretical predictions obtained from X-ray structural data. Our results show that the density of charge is a distinguishing characteristic of each virus, depending crucially on the nature of the viral capsid and the presence/absence of the genetic material. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr04274g

Role of Electrostatic Interactions on the Transport of Druglike Molecules in Hydrogel-Based Articular Cartilage Mimics: Implications for Drug Delivery.

PubMed

Ye, Fengbin; Baldursdottir, Stefania; Hvidt, Søren; Jensen, Henrik; Larsen, Susan W; Yaghmur, Anan; Larsen, Claus; Østergaard, Jesper

2016-03-07

In the field of drug delivery to the articular cartilage, it is advantageous to apply artificial tissue models as surrogates of cartilage for investigating drug transport and release properties. In this study, artificial cartilage models consisting of 0.5% (w/v) agarose gel containing 0.5% (w/v) chondroitin sulfate or 0.5% (w/v) hyaluronic acid were developed, and their rheological and morphological properties were characterized. UV imaging was utilized to quantify the transport properties of the following four model compounds in the agarose gel and in the developed artificial cartilage models: H-Ala-β-naphthylamide, H-Lys-Lys-β-naphthylamide, lysozyme, and α-lactalbumin. The obtained results showed that the incorporation of the polyelectrolytes chondroitin sulfate or hyaluronic acid into agarose gel induced a significant reduction in the apparent diffusivities of the cationic model compounds as compared to the pure agarose gel. The decrease in apparent diffusivity of the cationic compounds was not caused by a change in the gel structure since a similar reduction in apparent diffusivity was not observed for the net negatively charged protein α-lactalbumin. The apparent diffusivity of the cationic compounds in the negatively charged hydrogels was highly dependent on the ionic strength, pointing out the importance of electrostatic interactions between the diffusant and the polyelectrolytes. Solution based affinity studies between the model compounds and the two investigated polyelectrolytes further confirmed the electrostatic nature of their interactions. The results obtained from the UV imaging diffusion studies are important for understanding the effect of drug physicochemical properties on the transport in articular cartilage. The extracted information may be useful in the development of hydrogels for in vitro release testing having features resembling the articular cartilage.

Polyimide/Carbon Nanotube Composite Films for Electrostatic Charge Mitigation

NASA Technical Reports Server (NTRS)

Smith, Joseph G., Jr.; Delozier, Donavon M.; Connell, John W.; Watson, Kent A.

2004-01-01

Low color, space environmentally durable polymeric films with sufficient electrical conductivity to mitigate electrostatic charge (ESC) build-up have potential applications on large, deployable, ultra-light weight Gossamer spacecraft as thin film membranes on antennas, solar sails, thermal/optical coatings, multi-layer insulation blankets, etc.. The challenge has been to develop a method to impart robust electrical conductivity into these materials without increasing solar absorptivity (alpha ) or decreasing optical transparency or film flexibility. Since these spacecraft will require significant compaction prior to launch, the film portion of the spacecraft will require folding. The state-of-the-art clear, conductive coating (e.g. indium-tin-oxide, ITO) is brittle and cannot tolerate folding. In this report, doping a polymer with single-walled carbon nanotubes (SWNTs) using two different methods afforded materials with good flexibility and surface conductivities in the range sufficient for ESC mitigation. A coating method afforded materials with minimal effects on the mechanical, optical, and thermo-optical properties as compared to dispersal of SWNTs in the matrix. The chemistry and physical properties of these nanocomposites are discussed.

Hybrid particle-field molecular dynamics simulation for polyelectrolyte systems.

PubMed

Zhu, You-Liang; Lu, Zhong-Yuan; Milano, Giuseppe; Shi, An-Chang; Sun, Zhao-Yan

2016-04-14

To achieve simulations on large spatial and temporal scales with high molecular chemical specificity, a hybrid particle-field method was proposed recently. This method is developed by combining molecular dynamics and self-consistent field theory (MD-SCF). The MD-SCF method has been validated by successfully predicting the experimentally observable properties of several systems. Here we propose an efficient scheme for the inclusion of electrostatic interactions in the MD-SCF framework. In this scheme, charged molecules are interacting with the external fields that are self-consistently determined from the charge densities. This method is validated by comparing the structural properties of polyelectrolytes in solution obtained from the MD-SCF and particle-based simulations. Moreover, taking PMMA-b-PEO and LiCF3SO3 as examples, the enhancement of immiscibility between the ion-dissolving block and the inert block by doping lithium salts into the copolymer is examined by using the MD-SCF method. By employing GPU-acceleration, the high performance of the MD-SCF method with explicit treatment of electrostatics facilitates the simulation study of many problems involving polyelectrolytes.

Modified jeans instability for dust grains in a plasma.

PubMed

Delzanno, G L; Lapenta, G

2005-05-06

An investigation of the properties of linear stability is conducted for a system consisting of particles having mass m and charge q, interacting through the gravitational and electrostatic force (Jeans instability). However, in light of recent works showing that dust particles in a plasma can have a Lennard-Jones-like shielding potential, a new set of equations has been derived, where the electrostatic interaction among the dust particles is Lennard-Jones-like instead of Coulomb-like. A new condition for the gravitational instability is derived, showing a broader spectrum of unstable modes with faster growth rates.

Combining LaRC-TPI powder with carbon fiber by electrostatic fluidized bed coating

NASA Technical Reports Server (NTRS)

Varughese, Babu; Muzzy, John; Baucom, Robert M.

1989-01-01

Thermoplastic polyimide prepreg tow is produced rapidly and efficiently by applying the LaRC-TPI matrix as an electrostatically charged and fluidized powder to electrically grounded and spread carbon fiber tow. The powder is melted after coating to insure adhesion to the fibers and to reduce tow friction. Excellent wetout in towpreg samples is obtained resulting in very flexible prepregs. Processing conditions of this towpreg produced with LaRC-TPI powders from Rogers Corp. and Mitsui Toatsu Chemicals are described. Mechanical properties of the towpreg and unidirectional laminates are presented in detail.

Flexible thermoset towpregs by electrostatic powder fusion coating

NASA Technical Reports Server (NTRS)

Yang, Pei-Hua; Varughese, Babu; Muzzy, John D.

1991-01-01

Thermoset prepregs of expoxy and polyimide have been produced by electrostatic deposition of charged fluidized polymer powders on spread continuous fiber tows. The powders are melted onto the fibers by radiant heating to adhere the polymer to the fiber. This process produces towpreg uniformly and rapidly without imposing severe stresses on the fibers. The towpregs produced by this novel process were consolidated to make unidirectional laminates for mechanical testing. Low void content samples have been made and demonstrated by C-scan and scanning electron microscopy. The mechanical properties of unidirectional laminates are equivalent to composites fabricated by conventional techniques.

Ewald Summation Approach to Potential Models of Aqueous Electrolytes Involving Gaussian Charges and Induced Dipoles: Formal and Simulation Results

DOE PAGES

Chialvo, Ariel A.; Vlcek, Lukas

2014-11-01

We present a detailed derivation of the complete set of expressions required for the implementation of an Ewald summation approach to handle the long-range electrostatic interactions of polar and ionic model systems involving Gaussian charges and induced dipole moments with a particular application to the isobaricisothermal molecular dynamics simulation of our Gaussian Charge Polarizable (GCP) water model and its extension to aqueous electrolytes solutions. The set comprises the individual components of the potential energy, electrostatic potential, electrostatic field and gradient, the electrostatic force and the corresponding virial. Moreover, we show how the derived expressions converge to known point-based electrostatic counterpartsmore » when the parameters, defining the Gaussian charge and induced-dipole distributions, are extrapolated to their limiting point values. Finally, we illustrate the Ewald implementation against the current reaction field approach by isothermal-isobaric molecular dynamics of ambient GCP water for which we compared the outcomes of the thermodynamic, microstructural, and polarization behavior.« less

Host-guest chemistry of dendrimer-drug complexes. 2. Effects of molecular properties of guests and surface functionalities of dendrimers.

PubMed

Hu, Jingjing; Cheng, Yiyun; Wu, Qinglin; Zhao, Libo; Xu, Tongwen

2009-08-06

The host-guest chemistry of dendrimer-drug complexes is investigated by NMR techniques, including (1)H NMR and 2D-NOESY studies. The effects of molecular properties of drug molecules (protonation ability and spatial steric hindrance of charged groups) and surface functionalities of dendrimers (positively charged amine groups and negatively charged carboxylate groups) on the host-guest interactions are discussed. Different interaction mechanisms between dendrimers and drug molecules are proposed on the basis of NMR results. Primary amine- and secondary amine-containing drugs preferentially bind to negatively charged dendrimers by strong electrostatic interactions, whereas tertiary amine and quaternary ammonium-containing drugs have weak binding ability with dendrimers due to relatively low protonation ability of the tertiary amine group and serious steric hindrance of the quaternary ammonium group. Positively charged drugs locate only on the surface of negatively charged dendrimers, whereas negatively charged drugs locate both on the surface and in the interior cavities of positively charged dendrimers. The host-guest chemistry of dendrimer-drug complexes is promising for the development of new drug delivery systems.

Adsorption of insulin peptide on charged single-walled carbon nanotubes: significant role of ordered water molecules.

PubMed

Shen, Jia-Wei; Wu, Tao; Wang, Qi; Kang, Yu; Chen, Xin

2009-06-02

Ordered hydration shells: The more ordered hydration shells outside the charged CNT surfaces prevent more compact adsorption of the peptide in the charged CNT systems [picture: see text], but peptide binding strengths on the charged CNT surfaces are stronger due to the electrostatic interaction.Studies of adsorption dynamics and stability for peptides/proteins on single-walled carbon nanotubes (SWNTs) are of great importance for a better understanding of the properties and nature of nanotube-based biosystems. Herein, the dynamics and mechanism of the adsorption of the insulin chain B peptide on different charged SWNTs are investigated by explicit solvent molecular dynamics simulations. The results show that all types of surfaces effectively attract the model peptide. Water molecules play a significant role in peptide adsorption on the surfaces of charged carbon nanotubes (CNTs). Compared to peptide adsorption on neutral CNT surfaces, the more ordered hydration shells outside the tube prevent more compact adsorption of the peptide in charged CNT systems. This shield effect leads to a smaller conformational change and van der Waals interaction between the peptide and surfaces, but peptide binding strengths on charged CNT surfaces are stronger than those on the neutral CNT surface due to the strong electrostatic interaction. The result of these simulations implies the possibility of improving the binding strength of peptides/proteins on CNT surfaces, as well as keeping the integrity of the peptide/protein conformation in peptide/protein-CNT complexes by charging the CNTs.

EFFECT OF LOADING DUST TYPE ON THE FILTRATION EFFICIENCY OF ELECTROSTATICALLY CHARGED FILTERS

EPA Science Inventory

The paper gives results of an evaluation of the effect of loading dust type on the filtration efficiency of electrostatically charged filters. Three types of filters were evaluated: a rigid-cell filter charged using an electrodynamic spinning process, a pleated-panel filter cha...

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

PubMed Central

Voinov, Maxim A.; Smirnov, Alex I.

2016-01-01

Electrostatic interactions are known to play one of the major roles in the myriad of biochemical and biophysical processes. In this Chapter we describe biophysical methods to probe local electrostatic potentials of proteins and lipid bilayer systems that is based on an observation of reversible protonation of nitroxides by EPR. Two types of the electrostatic probes are discussed. The first one includes methanethiosulfonate derivatives of protonatable nitroxides that could be used for highly specific covalent modification of the cysteine’s sulfhydryl groups. Such spin labels are very similar in magnetic parameters and chemical properties to conventional MTSL making them suitable for studying local electrostatic properties of protein-lipid interfaces. The second type of EPR probes is designed as spin-labeled phospholipids having 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 a degree of rotational averaging, thus, allowing one to determine the electrostatic contribution to the interfacial pKa of the nitroxide, and, therefore, determining the local electrostatic potential. Due to their small molecular volume these probes cause a minimal perturbation to the protein or lipid system while covalent attachment secure 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 least-squares simulations are also outlined. The ionizable nitroxide labels and the nitroxide-labeled phospholipids described so far cover an exceptionally wide pH range from ca. 2.5 to 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 calibrating such probes and example of studying surface potential of lipid bilayer is also described. PMID:26477252

Electronic transport in organometallic perovskite CH{sub 3}NH{sub 3}PbI{sub 3}: The role of organic cation orientations

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

Berdiyorov, G. R., E-mail: gberdiyorov@qf.org.qa; El-Mellouhi, F.; Madjet, M. E.

Density functional theory in combination with the nonequilibrium Green's function formalism is used to study the electronic transport properties of methylammonium lead-iodide perovskite CH{sub 3}NH{sub 3}PbI{sub 3}. Electronic transport in homogeneous ferroelectric and antiferroelectric phases, both of which do not contain any charged domain walls, is quite similar. The presence of charged domain wall drastically (by about an order of magnitude) enhances the electronic transport in the lateral direction. The increase of the transmission originates from the smaller variation of the electrostatic potential profile along the charged domain walls. This fact may provide a tool for tuning transport properties ofmore » such hybrid materials by manipulating molecular cations having dipole moment.« less

Volumetric and calorimetric properties of aqueous ionene solutions

PubMed Central

Lukšič, Miha; Hribar-Lee, Barbara

2016-01-01

The volumetric (partial and apparent molar volumes) and calorimetric properties (apparent heat capacities) of aqueous cationic polyelectrolyte solutions – ionenes – were studied using the oscillating tube densitometer and differential scanning calorimeter. The polyion’s charge density and the counterion properties were considered as variables. The special attention was put to evaluate the contribution of electrostatic and hydrophobic effects to the properties studied. The contribution of the CH2 group of the polyion’s backbone to molar volumes and heat capacities was estimated. Synergistic effect between polyion and counterions was found. PMID:28503012

The Calculation of the Electrostatic Potential of Infinite Charge Distributions

ERIC Educational Resources Information Center

Redzic, Dragan V.

2012-01-01

We discuss some interesting aspects in the calculation of the electrostatic potential of charge distributions extending to infinity. The presentation is suitable for the advanced undergraduate level. (Contains 3 footnotes.)

A Monte Carlo software for the 1-dimensional simulation of IBIC experiments

NASA Astrophysics Data System (ADS)

Forneris, J.; Jakšić, M.; Pastuović, Ž.; Vittone, E.

2014-08-01

The ion beam induced charge (IBIC) microscopy is a valuable tool for the analysis of the electronic properties of semiconductors. In this work, a recently developed Monte Carlo approach for the simulation of IBIC experiments is presented along with a self-standing software equipped with graphical user interface. The method is based on the probabilistic interpretation of the excess charge carrier continuity equations and it offers to the end-user the full control not only of the physical properties ruling the induced charge formation mechanism (i.e., mobility, lifetime, electrostatics, device's geometry), but also of the relevant experimental conditions (ionization profiles, beam dispersion, electronic noise) affecting the measurement of the IBIC pulses. Moreover, the software implements a novel model for the quantitative evaluation of the radiation damage effects on the charge collection efficiency degradation of ion-beam-irradiated devices. The reliability of the model implementation is then validated against a benchmark IBIC experiment.

Coaxial charged particle energy analyzer

NASA Technical Reports Server (NTRS)

Kelly, Michael A. (Inventor); Bryson, III, Charles E. (Inventor); Wu, Warren (Inventor)

2011-01-01

A non-dispersive electrostatic energy analyzer for electrons and other charged particles having a generally coaxial structure of a sequentially arranged sections of an electrostatic lens to focus the beam through an iris and preferably including an ellipsoidally shaped input grid for collimating a wide acceptance beam from a charged-particle source, an electrostatic high-pass filter including a planar exit grid, and an electrostatic low-pass filter. The low-pass filter is configured to reflect low-energy particles back towards a charged particle detector located within the low-pass filter. Each section comprises multiple tubular or conical electrodes arranged about the central axis. The voltages on the lens are scanned to place a selected energy band of the accepted beam at a selected energy at the iris. Voltages on the high-pass and low-pass filters remain substantially fixed during the scan.

Effects of polymer graft properties on protein adsorption and transport in ion exchange chromatography: a multiscale modeling study.

PubMed

Basconi, Joseph E; Carta, Giorgio; Shirts, Michael R

2015-04-14

Multiscale simulation is used to study the adsorption of lysozyme onto ion exchangers obtained by grafting charged polymers into a porous matrix, in systems with various polymer properties and strengths of electrostatic interaction. Molecular dynamics simulations show that protein partitioning into the polymer-filled pore space increases with the overall charge content of the polymers, while the diffusivity in the pore space decreases. However, the combination of greatly increased partitioning and modestly decreased diffusion results in macroscopic transport rates that increase as a function of charge content, as the large concentration driving force due to enhanced pore space partitioning outweighs the reduction in the pore space diffusivity. Matrices having greater charge associated with the grafted polymers also exhibit more diffuse intraparticle concentration profiles during transient adsorption. In systems with a high charge content per polymer and a low protein loading, the polymers preferentially partition toward the surface due to favorable interactions with the surface-bound protein. These results demonstrate the potential of multiscale modeling to illuminate qualitative trends between molecular properties and the adsorption equilibria and kinetic properties observable on macroscopic scales.

The effect of actuator nozzle designs on the electrostatic charge generated in pressurised metered dose inhaler aerosols.

PubMed

Chen, Yang; Young, Paul M; Fletcher, David F; Chan, Hak Kim; Long, Edward; Lewis, David; Church, Tanya; Traini, Daniela

2015-04-01

To investigate the influence of different actuator nozzle designs on aerosol electrostatic charges and aerosol performances for pressurised metered dose inhalers (pMDIs). Four actuator nozzle designs (flat, curved flat, cone and curved cone) were manufactured using insulating thermoplastics (PET and PTFE) and conducting metal (aluminium) materials. Aerosol electrostatic profiles of solution pMDI formulations containing propellant HFA 134a with different ethanol concentration and/or model drug beclomethasone dipropionate (BDP) were studied using a modified electrical low-pressure impactor (ELPI) for all actuator designs and materials. The mass of the deposited drug was analysed using high performance liquid chromatography (HPLC). Both curved nozzle designs for insulating PET and PTFE actuators significantly influenced aerosol electrostatics and aerosol performance compared with conducting aluminium actuator, where reversed charge polarity and higher throat deposition were observed with pMDI formulation containing BDP. Results are likely due to the changes in plume geometry caused by the curved edge nozzle designs and the bipolar charging nature of insulating materials. This study demonstrated that actuator nozzle designs could significantly influence the electrostatic charges profiles and aerosol drug deposition pattern of pMDI aerosols, especially when using insulating thermoplastic materials where bipolar charging is more dominant.

Electrostatic effects in the collapse transition of phospholiquid monolayer

NASA Astrophysics Data System (ADS)

Nguyen, Toan T.; Gopal, Ajaykumar; Lee, Ka Yee C.; Witten, Thomas A.

2004-03-01

We study the collapse transition of fluidic phospholipid surfactant monolayers under lateral compression. DMPC, DPPC or POPG surfactants and their binary mixtures are used. Various collapsed structures (circular discs, cylinderical tubes and pearls-on-a-string) were observed during the transition. We show that electrostatics plays an important role in the formation of these structures. By changing the composition of charged surfactant (POGP) or the screening condition of the solution, one can change the dominant collapsed structure from discs to tubes to pearls in the order of increasing the strength of electrostatic interactions, in accordance with theoretical estimates. We also study a complimentary electrostatic effect due charge relaxation in the transitions between these structures. It is shown that free energy gained from relaxations of charge molecule is small and can be neglected when considering electrostatics of these systems.

Aggregation and disaggregation dynamics of sedimented and charged superparamagnetic micro-particles in water suspension.

PubMed

Domínguez-García, P; Pastor, J M; Rubio, M A

2011-04-01

This article presents results on the aggregation and disaggregation kinetics on a 1 μm diameter charged superparamagnetic particles dispersed in water under a constant uniaxial magnetic field in experiments with salt (KCl) added to the suspension in order to observe the behaviour of the system when the electrical properties of the particles have been screened. These particles have an electric charge and are confined between two separated 100 μm thick quartz windows, and sediment near the charged bottom wall. The electrostatic interactions that take place in this experimental setup may affect the micro-structure and colloidal stability of the suspension and thus, the dynamics of aggregation and disaggregation.

Electrostatic Studies for the 2008 Hubble Service Repair Mission

NASA Technical Reports Server (NTRS)

Buhler, C. R.; Clements, J. S.; Calle, C. I.

2012-01-01

High vacuum triboelectric testing of space materials was required to identify possible Electrostatic Discharge (ESD) concerns for the astronauts in space during electronics board replacement on the Hubble Space Telescope. Testing under high vacuum conditions with common materials resulted in some interesting results. Many materials were able to charge to high levels which did not dissipate quickly even when grounded. Certain materials were able to charge up in contact with grounded metals while others were not. An interesting result was that like materials did not exchange electrostatic charge under high vacuum conditions. The most surprising experimental result is the lack of brush discharges from charged insulators under high vacuum conditions.

Experimental study of electrostatic discharges of spacecraft solar array protective coatings under radiation

NASA Astrophysics Data System (ADS)

Khasanshin, Rashid; Novikov, Lev

Action of charged particles on low-conductive dielectrics causes formation of areas with a high charge density inside; their fields may give rise to development of electrostatic discharge between the charged area and the surface of the dielectric. Discharge channels are growing due to breakdown of dielectric and formation of a conducting phase. Generation of the channels is a complex stochastic process accompanied by such physical and chemical processes as ionization, gas formation, heating, and so on, which cause formation of conducting phase in a glass. That is why no quantitative theory describing formation of conductive channels has been formulated yet. The study of electrostatic discharges in dielectrics under radiation is essential both from a scientific point of view and for the solution of applied problems. In particular, interaction of a spacecraft with ambient plasma causes accumulation of electric charges on its surface producing, as a consequence, electric potential between the spacecraft surface and the plasma. For example, potentials on the surface of satellites operating on a geostationary orbit reach up to 20 kV. Elec-trostatic discharges caused by such potentials can produce not only the considerable electromag-netic interference, but also lead to the destruction of hardware components and structural ele-ments. Electrostatic charging due to electrons from the Earth’s radiation belts causes degradation of solar arrays as a result of surface and internal electrostatic discharges. In the work, surface of K-208 spacecraft solar array protective coatings irradiated by 20 and 40 keV electrons and protons has studied using by AFM methods. Traces of electrostatic dis-charges at different radiation flux densities were analyzed.

Compressive sensing-based electrostatic sensor array signal processing and exhausted abnormal debris detecting

NASA Astrophysics Data System (ADS)

Tang, Xin; Chen, Zhongsheng; Li, Yue; Yang, Yongmin

2018-05-01

When faults happen at gas path components of gas turbines, some sparsely-distributed and charged debris will be generated and released into the exhaust gas. The debris is called abnormal debris. Electrostatic sensors can detect the debris online and further indicate the faults. It is generally considered that, under a specific working condition, a more serious fault generates more and larger debris, and a piece of larger debris carries more charge. Therefore, the amount and charge of the abnormal debris are important indicators of the fault severity. However, because an electrostatic sensor can only detect the superposed effect on the electrostatic field of all the debris, it can hardly identify the amount and position of the debris. Moreover, because signals of electrostatic sensors depend on not only charge but also position of debris, and the position information is difficult to acquire, measuring debris charge accurately using the electrostatic detecting method is still a technical difficulty. To solve these problems, a hemisphere-shaped electrostatic sensors' circular array (HSESCA) is used, and an array signal processing method based on compressive sensing (CS) is proposed in this paper. To research in a theoretical framework of CS, the measurement model of the HSESCA is discretized into a sparse representation form by meshing. In this way, the amount and charge of the abnormal debris are described as a sparse vector. It is further reconstructed by constraining l1-norm when solving an underdetermined equation. In addition, a pre-processing method based on singular value decomposition and a result calibration method based on weighted-centroid algorithm are applied to ensure the accuracy of the reconstruction. The proposed method is validated by both numerical simulations and experiments. Reconstruction errors, characteristics of the results and some related factors are discussed.

Model of an asymmetric DPPC/DPPS membrane: effect of asymmetry on the lipid properties. A molecular dynamics simulation study.

PubMed

López Cascales, J J; Otero, T F; Smith, Bradley D; González, Carlos; Márquez, M

2006-02-09

The study of asymmetric lipid bilayers is of a crucial importance due to the great number of biological process in which they are involved such as exocytosis, intracellular fusion processes, phospholipid-protein interactions, and signal transduction pathway. In addition, the loss of this asymmetry is a hallmark of the early stages of apoptosis. In this regard, a model of an asymmetric lipid bilayer composed of DPPC and DPPS was simulated by molecular dynamics simulation. Thus, the asymmetric membrane was modeled by 264 lipids, of which 48 corresponded to DPPS- randomly distributed in the same leaflet with 96 DPPC. In the other leaflet, 120 DPPC were placed without DPPS-. Due to the presence of a net charge of -1 for the DPPS- in physiological conditions, 48 Na+ were introduced into the system to balance the charge. To ascertain whether the presence of the DPPS- in only one of the two leaflets perturbs the properties of the DPPC in the other leaflet composed only of DPPC, different properties were studied, such as the atomic density of the different components across the membrane, the electrostatic potential across the membrane, the translational diffusion of DPPC and DPPS, the deuterium order parameters, lipid hydration, and lipid-lipid charge bridges. Thus, we obtained that certain properties such as the surface area lipid molecule, lipid head orientation, order parameter, translational diffusion coefficient, or lipid hydration of DPPC in the leaflet without DPPS remain unperturbed by the presence of DPPS in the other leaflet, compared with a DPPC bilayer. On the other hand, in the leaflet containing DPPS, some of the DPPC properties were strongly affected by the presence of DPPS such as the order parameter or electrostatic potential.

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

Optimal charges in lead progression: a structure-based neuraminidase case study.

PubMed

Armstrong, Kathryn A; Tidor, Bruce; Cheng, Alan C

2006-04-20

Collective experience in structure-based lead progression has found electrostatic interactions to be more difficult to optimize than shape-based ones. A major reason for this is that the net electrostatic contribution observed includes a significant nonintuitive desolvation component in addition to the more intuitive intermolecular interaction component. To investigate whether knowledge of the ligand optimal charge distribution can facilitate more intuitive design of electrostatic interactions, we took a series of small-molecule influenza neuraminidase inhibitors with known protein cocrystal structures and calculated the difference between the optimal and actual charge distributions. This difference from the electrostatic optimum correlates with the calculated electrostatic contribution to binding (r(2) = 0.94) despite small changes in binding modes caused by chemical substitutions, suggesting that the optimal charge distribution is a useful design goal. Furthermore, detailed suggestions for chemical modification generated by this approach are in many cases consistent with observed improvements in binding affinity, and the method appears to be useful despite discrete chemical constraints. Taken together, these results suggest that charge optimization is useful in facilitating generation of compound ideas in lead optimization. Our results also provide insight into design of neuraminidase inhibitors.

Electronic reconstruction of doped Mott insulator heterojunctions

NASA Astrophysics Data System (ADS)

Charlebois, M.; Hassan, S. R.; Karan, R.; Dion, M.; Senechal, D.; Tremblay, A.-M. S.

2012-02-01

Correlated electron heterostructures became a possible alternative when thin-film deposition techniques achieved structures with a sharp interface transition [1]. Soon thereafter, Okamoto & Millis introduced the concept of ``electronic reconstruction'' [2]. We study here the electronic reconstruction of doped Mott insulator heterostructures based on a Cluster Dynamical Mean Field Theory (CDMFT) calculations of the Hubbard model in the limit where electrostatic energy dominates over the kinetic energy associated with transport across layers. The grand potential of individual layers is first computed within CDMFT and then the electrostatic potential energy is taken into account in the Hartree approximation. The charge reconstruction in an ensemble of stacked planes of different nature can lead to a distribution of electron charge and to transport properties that are unique to doped-Mott insulators.[4pt] [1] J. Mannhart, D. G. Schlom, Science 327, 1607 (2010).[0pt] [2] S. Okamoto and A. J. Millis, Nature 428, 630 (2004).

Structure and assembly of scalable porous protein cages

NASA Astrophysics Data System (ADS)

Sasaki, Eita; Böhringer, Daniel; van de Waterbeemd, Michiel; Leibundgut, Marc; Zschoche, Reinhard; Heck, Albert J. R.; Ban, Nenad; Hilvert, Donald

2017-03-01

Proteins that self-assemble into regular shell-like polyhedra are useful, both in nature and in the laboratory, as molecular containers. Here we describe cryo-electron microscopy (EM) structures of two versatile encapsulation systems that exploit engineered electrostatic interactions for cargo loading. We show that increasing the number of negative charges on the lumenal surface of lumazine synthase, a protein that naturally assembles into a ~1-MDa dodecahedron composed of 12 pentamers, induces stepwise expansion of the native protein shell, giving rise to thermostable ~3-MDa and ~6-MDa assemblies containing 180 and 360 subunits, respectively. Remarkably, these expanded particles assume unprecedented tetrahedrally and icosahedrally symmetric structures constructed entirely from pentameric units. Large keyhole-shaped pores in the shell, not present in the wild-type capsid, enable diffusion-limited encapsulation of complementarily charged guests. The structures of these supercharged assemblies demonstrate how programmed electrostatic effects can be effectively harnessed to tailor the architecture and properties of protein cages.

Bipolar Transistors Can Detect Charge in Electrostatic Experiments

ERIC Educational Resources Information Center

Dvorak, L.

2012-01-01

A simple charge indicator with bipolar transistors is described that can be used in various electrostatic experiments. Its behaviour enables us to elucidate links between 'static electricity' and electric currents. In addition it allows us to relate the sign of static charges to the sign of the terminals of an ordinary battery. (Contains 7 figures…

Understanding the impact of the central atom on the ionic liquid behavior: phosphonium vs ammonium cations.

PubMed

Carvalho, Pedro J; Ventura, Sónia P M; Batista, Marta L S; Schröder, Bernd; Gonçalves, Fernando; Esperança, José; Mutelet, Fabrice; Coutinho, João A P

2014-02-14

The influence of the cation's central atom in the behavior of pairs of ammonium- and phosphonium-based ionic liquids was investigated through the measurement of densities, viscosities, melting temperatures, activity coefficients at infinite dilution, refractive indices, and toxicity against Vibrio fischeri. All the properties investigated are affected by the cation's central atom nature, with ammonium-based ionic liquids presenting higher densities, viscosities, melting temperatures, and enthalpies. Activity coefficients at infinite dilution show the ammonium-based ionic liquids to present slightly higher infinite dilution activity coefficients for non-polar solvents, becoming slightly lower for polar solvents, suggesting that the ammonium-based ionic liquids present somewhat higher polarities. In good agreement these compounds present lower toxicities than the phosphonium congeners. To explain this behavior quantum chemical gas phase DFT calculations were performed on isolated ion pairs at the BP-TZVP level of theory. Electronic density results were used to derive electrostatic potentials of the identified minimum conformers. Electrostatic potential-derived CHelpG and Natural Population Analysis charges show the P atom of the tetraalkylphosphonium-based ionic liquids cation to be more positively charged than the N atom in the tetraalkylammonium-based analogous IL cation, and a noticeable charge delocalization occurring in the tetraalkylammonium cation, when compared with the respective phosphonium congener. It is argued that this charge delocalization is responsible for the enhanced polarity observed on the ammonium based ionic liquids explaining the changes in the thermophysical properties observed.

Understanding the impact of the central atom on the ionic liquid behavior: Phosphonium vs ammonium cations

NASA Astrophysics Data System (ADS)

Carvalho, Pedro J.; Ventura, Sónia P. M.; Batista, Marta L. S.; Schröder, Bernd; Gonçalves, Fernando; Esperança, José; Mutelet, Fabrice; Coutinho, João A. P.

2014-02-01

The influence of the cation's central atom in the behavior of pairs of ammonium- and phosphonium-based ionic liquids was investigated through the measurement of densities, viscosities, melting temperatures, activity coefficients at infinite dilution, refractive indices, and toxicity against Vibrio fischeri. All the properties investigated are affected by the cation's central atom nature, with ammonium-based ionic liquids presenting higher densities, viscosities, melting temperatures, and enthalpies. Activity coefficients at infinite dilution show the ammonium-based ionic liquids to present slightly higher infinite dilution activity coefficients for non-polar solvents, becoming slightly lower for polar solvents, suggesting that the ammonium-based ionic liquids present somewhat higher polarities. In good agreement these compounds present lower toxicities than the phosphonium congeners. To explain this behavior quantum chemical gas phase DFT calculations were performed on isolated ion pairs at the BP-TZVP level of theory. Electronic density results were used to derive electrostatic potentials of the identified minimum conformers. Electrostatic potential-derived CHelpG and Natural Population Analysis charges show the P atom of the tetraalkylphosphonium-based ionic liquids cation to be more positively charged than the N atom in the tetraalkylammonium-based analogous IL cation, and a noticeable charge delocalization occurring in the tetraalkylammonium cation, when compared with the respective phosphonium congener. It is argued that this charge delocalization is responsible for the enhanced polarity observed on the ammonium based ionic liquids explaining the changes in the thermophysical properties observed.

Quantitative nanoscale electrostatics of viruses.

PubMed

Hernando-Pérez, M; Cartagena-Rivera, A X; Lošdorfer Božič, A; Carrillo, P J P; San Martín, C; Mateu, M G; Raman, A; Podgornik, R; de Pablo, P J

2015-11-07

Electrostatics is one of the fundamental driving forces of the interaction between biomolecules in solution. In particular, the recognition events between viruses and host cells are dominated by both specific and non-specific interactions and the electric charge of viral particles determines the electrostatic force component of the latter. Here we probe the charge of individual viruses in liquid milieu by measuring the electrostatic force between a viral particle and the Atomic Force Microscope tip. The force spectroscopy data of co-adsorbed ϕ29 bacteriophage proheads and mature virions, adenovirus and minute virus of mice capsids is utilized for obtaining the corresponding density of charge for each virus. The systematic differences of the density of charge between the viral particles are consistent with the theoretical predictions obtained from X-ray structural data. Our results show that the density of charge is a distinguishing characteristic of each virus, depending crucially on the nature of the viral capsid and the presence/absence of the genetic material.

Generalized image charge solvation model for electrostatic interactions in molecular dynamics simulations of aqueous solutions

PubMed Central

Deng, Shaozhong; Xue, Changfeng; Baumketner, Andriy; Jacobs, Donald; Cai, Wei

2013-01-01

This paper extends the image charge solvation model (ICSM) [J. Chem. Phys. 131, 154103 (2009)], a hybrid explicit/implicit method to treat electrostatic interactions in computer simulations of biomolecules formulated for spherical cavities, to prolate spheroidal and triaxial ellipsoidal cavities, designed to better accommodate non-spherical solutes in molecular dynamics (MD) simulations. In addition to the utilization of a general truncated octahedron as the MD simulation box, central to the proposed extension is an image approximation method to compute the reaction field for a point charge placed inside such a non-spherical cavity by using a single image charge located outside the cavity. The resulting generalized image charge solvation model (GICSM) is tested in simulations of liquid water, and the results are analyzed in comparison with those obtained from the ICSM simulations as a reference. We find that, for improved computational efficiency due to smaller simulation cells and consequently a less number of explicit solvent molecules, the generalized model can still faithfully reproduce known static and dynamic properties of liquid water at least for systems considered in the present paper, indicating its great potential to become an accurate but more efficient alternative to the ICSM when bio-macromolecules of irregular shapes are to be simulated. PMID:23913979

Contact electrification of insulating materials

NASA Astrophysics Data System (ADS)

Lacks, Daniel J.; Mohan Sankaran, R.

2011-11-01

The electrostatic charge that is generated when two materials are contacted or rubbed and then separated is a well-known physical process that has been studied for more than 2500 years. Contact electrification occurs in many contexts, both natural and technological. For example, in dust storms the collisions between particles lead to electrostatic charging and in extreme cases, extraordinary lightning displays. In electrophotography, toner particles are intentionally charged to guide their deposition in well-defined patterns. Despite such a long history and so many important consequences, a fundamental understanding of the mechanism behind contact electrification remains elusive. An open question is what type of species are transferred between the surfaces to generate charge—experiments suggest various species ranging from electrons to ions to nanoscopic bits of material, and theoretical work suggests that non-equilibrium states may play an important role. Another open question is the contact electrification that occurs when two insulating materials with identical physical properties touch—since there is no apparent driving force, it is not clear why charge transfer occurs. A third open question involves granular systems—models and experiments have shown that a particle-size dependence for the charging often exists. In this review, we discuss the fundamental aspects of contact electrification and highlight recent research efforts aimed at understanding these open questions.

Numerical Investigation of Two-Phase Flows With Charged Droplets in Electrostatic Field

NASA Technical Reports Server (NTRS)

Kim, Sang-Wook

1996-01-01

A numerical method to solve two-phase turbulent flows with charged droplets in an electrostatic field is presented. The ensemble-averaged Navier-Stokes equations and the electrostatic potential equation are solved using a finite volume method. The transitional turbulence field is described using multiple-time-scale turbulence equations. The equations of motion of droplets are solved using a Lagrangian particle tracking scheme, and the inter-phase momentum exchange is described by the Particle-In-Cell scheme. The electrostatic force caused by an applied electrical potential is calculated using the electrostatic field obtained by solving a Laplacian equation and the force exerted by charged droplets is calculated using the Coulombic force equation. The method is applied to solve electro-hydrodynamic sprays. The calculated droplet velocity distributions for droplet dispersions occurring in a stagnant surrounding are in good agreement with the measured data. For droplet dispersions occurring in a two-phase flow, the droplet trajectories are influenced by aerodynamic forces, the Coulombic force, and the applied electrostatic potential field.

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

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

Structure–property relationships of ionic block copolymer (BCP) surfactant complexes are critical toward the progress of favorable engineering design of efficient charge-transport materials. In this paper, molecular dynamics simulations are used to understand the dynamics of charged-neutral BCP and surfactant complexes. The dynamics are examined for two different systems: charged-neutral double-hydrophilic and hydrophobic–hydrophilic block copolymers with oppositely charged surfactant moieties. The dynamics of the surfactant head, tails, and charges are studied for five different BCP volume fractions. We observe that the dynamics of the different species solely depend on the balance between electrostatic and entropic interactions between the charged species andmore » the neutral monomers. The favorable hydrophobic–hydrophobic interactions and the unfavorable hydrophobic–hydrophilic interactions determine the mobilities of the monomers. The dynamical properties of the charge species influence complex formation. Structural relaxations exhibit length-scale dependent behavior, with slower relaxation at the radius of gyration length-scale and faster relaxation at the segmental length-scale, consistent with previous results. The dynamical analysis correlates ion-exchange kinetics to the self-assembly behavior of the complexes.« less

Enzyme/non-enzyme discrimination and prediction of enzyme active site location using charge-based methods.

PubMed

Bate, Paul; Warwicker, Jim

2004-07-02

Calculations of charge interactions complement analysis of a characterised active site, rationalising pH-dependence of activity and transition state stabilisation. Prediction of active site location through large DeltapK(a)s or electrostatic strain is relevant for structural genomics. We report a study of ionisable groups in a set of 20 enzymes, finding that false positives obscure predictive potential. In a larger set of 156 enzymes, peaks in solvent-space electrostatic properties are calculated. Both electric field and potential match well to active site location. The best correlation is found with electrostatic potential calculated from uniform charge density over enzyme volume, rather than from assignment of a standard atom-specific charge set. Studying a shell around each molecule, for 77% of enzymes the potential peak is within that 5% of the shell closest to the active site centre, and 86% within 10%. Active site identification by largest cleft, also with projection onto a shell, gives 58% of enzymes for which the centre of the largest cleft lies within 5% of the active site, and 70% within 10%. Dielectric boundary conditions emphasise clefts in the uniform charge density method, which is suited to recognition of binding pockets embedded within larger clefts. The variation of peak potential with distance from active site, and comparison between enzyme and non-enzyme sets, gives an optimal threshold distinguishing enzyme from non-enzyme. We find that 87% of the enzyme set exceeds the threshold as compared to 29% of the non-enzyme set. Enzyme/non-enzyme homologues, "structural genomics" annotated proteins and catalytic/non-catalytic RNAs are studied in this context.

Multi-Scale Structure of Coacervates formed by Oppositely Charged Polyelectrolytes

NASA Astrophysics Data System (ADS)

Rubinstein, Michael

We develop a scaling model of coacervates formed by oppositely charged polyelectrolytes and demonstrate that they self-organize into multi-scale structures. The intramolecular electrostatic interactions in dilute polyanion or polycation solutions are characterized by the electrostatic blobs with size D- and D+ respectively, that repel neighboring blobs on the same chains with electrostatic energy on the order of thermal energy kT . After mixing, electrostatic intramolecular repulsion of polyelectrolytes with higher charged density, say polyanions, keeps these polyanions in coacervates aligned into stretched arrays of electrostatic blobs of size D-

Quantum dynamics of charge state in silicon field evaporation

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

Silaeva, Elena P.; Uchida, Kazuki; Watanabe, Kazuyuki, E-mail: kazuyuki@rs.kagu.tus.ac.jp

2016-08-15

The charge state of an ion field-evaporating from a silicon-atom cluster is analyzed using time-dependent density functional theory coupled to molecular dynamics. The final charge state of the ion is shown to increase gradually with increasing external electrostatic field in agreement with the average charge state of silicon ions detected experimentally. When field evaporation is triggered by laser-induced electronic excitations the charge state also increases with increasing intensity of the laser pulse. At the evaporation threshold, the charge state of the evaporating ion does not depend on the electrostatic field due to the strong contribution of laser excitations to themore » ionization process both at low and high laser energies. A neutral silicon atom escaping the cluster due to its high initial kinetic energy is shown to be eventually ionized by external electrostatic field.« less

Electrostatic Discharge Properties of Irradiated Nanocomposites

DTIC Science & Technology

2009-03-01

47 24. Example Plot of Mean Current vs . Voltage Difference Curves ..................................48 25...across dielectric surfaces and prevent ESD arcing to very high voltage differentials (Figure 2) [7]. All of these drastic alterations in material...structure currents (3) Area thickness and dielectric strength of the material (4) Total charge involved in the event (5) Breakdown voltage (6) Current

Improved Electronic Control for Electrostatic Precipitators

NASA Technical Reports Server (NTRS)

Johnston, D. F.

1986-01-01

Electrostatic precipitators remove particulate matter from smoke created by burning refuse. Smoke exposed to electrostatic field, and particles become electrically charged and migrate to electrically charged collecting surfaces. New microprocessor-based electronic control maintains precipitator power at maximum particulate-collection level. Control automatically senses changes in smoke composition due to variations in fuel or combustion and adjusts precipitator voltage and current accordingly. Also, sensitive yet stable fault detection provided.

Evaluation and Comparison of Three Types of Spray Dried Coprocessed Excipient Avicel® for Direct Compression

PubMed Central

Solný, Tomaš

2018-01-01

As coprocessed excipients (CPE) gain a lot of focus recently, this article compares three commercially available CPE of Avicel brand, namely, CE 15, DG, and HFE 102. Comparison is based on measured physical properties of coprocessed mixtures, respectively, flow properties, pycnometric density, mean particle size, specific surface area, moisture content, hygroscopicity, solubility, pH leaching, electrostatic charge, SEM images, and DSC. Tablets were made employing three pressure sets. Viscoelastic properties and ejection force were assessed during compression, as well as pycnometric density, mass uniformity, height, tensile strength, friability, disintegration, and wetting times. Avicel CE 15 is of mid-range flow properties, contains mid-size and nonspherical particles, and has high hygroscopicity, growing negative charge, best lubricity, lowest tensile strength, and mid-long disintegration times. Avicel DG possesses the worst flow properties, small asymmetrical particles, lowest hygroscopicity, stable charge, intermediate lubricity, and tensile strength and exhibits fast disintegration of tablets. Finally, Avicel HFE 102 has the best flow properties, large symmetrical particles, and middle hygroscopicity and its charge fluctuates throughout blending. It also exhibits inferior lubricity, the highest tensile strength, and slow disintegration of tablets. Generally, it is impossible to select the best CPE, as their different properties fit versatile needs of countless manufacturers and final products. PMID:29850496

Small amplitude two dimensional electrostatic excitations in a magnetized dusty plasma with q-distributed electrons

NASA Astrophysics Data System (ADS)

Khan, Shahab Ullah; Adnan, Muhammad; Qamar, Anisa; Mahmood, Shahzad

2016-07-01

The propagation of linear and nonlinear electrostatic waves is investigated in magnetized dusty plasma with stationary negatively or positively charged dust, cold mobile ions and non-extensive electrons. Two normal modes are predicted in the linear regime, whose characteristics are investigated parametrically, focusing on the effect of electrons non-extensivity, dust charge polarity, concentration of dust and magnetic field strength. Using the reductive perturbation technique, a Zakharov-Kuznetsov (ZK) type equation is derived which governs the dynamics of small-amplitude solitary waves in magnetized dusty plasma. The properties of the solitary wave structures are analyzed numerically with the system parameters i.e. electrons non-extensivity, concentration of dust, polarity of dust and magnetic field strength. Following Allen and Rowlands (J. Plasma Phys. 53:63, 1995), we have shown that the pulse soliton solution of the ZK equation is unstable, and have analytically traced the dependence of the instability growth rate on the nonextensive parameter q for electrons, dust charge polarity and magnetic field strength. The results should be useful for understanding the nonlinear propagation of DIA solitary waves in laboratory and space plasmas.

Covariant electromagnetic field lines

NASA Astrophysics Data System (ADS)

Hadad, Y.; Cohen, E.; Kaminer, I.; Elitzur, A. C.

2017-08-01

Faraday introduced electric field lines as a powerful tool for understanding the electric force, and these field lines are still used today in classrooms and textbooks teaching the basics of electromagnetism within the electrostatic limit. However, despite attempts at generalizing this concept beyond the electrostatic limit, such a fully relativistic field line theory still appears to be missing. In this work, we propose such a theory and define covariant electromagnetic field lines that naturally extend electric field lines to relativistic systems and general electromagnetic fields. We derive a closed-form formula for the field lines curvature in the vicinity of a charge, and show that it is related to the world line of the charge. This demonstrates how the kinematics of a charge can be derived from the geometry of the electromagnetic field lines. Such a theory may also provide new tools in modeling and analyzing electromagnetic phenomena, and may entail new insights regarding long-standing problems such as radiation-reaction and self-force. In particular, the electromagnetic field lines curvature has the attractive property of being non-singular everywhere, thus eliminating all self-field singularities without using renormalization techniques.

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.

Electrostatic modification of novel materials

NASA Astrophysics Data System (ADS)

Ahn, C. H.; Bhattacharya, A.; di Ventra, M.; Eckstein, J. N.; Frisbie, C. Daniel; Gershenson, M. E.; Goldman, A. M.; Inoue, I. H.; Mannhart, J.; Millis, Andrew J.; Morpurgo, Alberto F.; Natelson, Douglas; Triscone, Jean-Marc

2006-10-01

Application of the field-effect transistor principle to novel materials to achieve electrostatic doping is a relatively new research area. It may provide the opportunity to bring about modifications of the electronic and magnetic properties of materials through controlled and reversible changes of the carrier concentration without modifying the level of disorder, as occurs when chemical composition is altered. As well as providing a basis for new devices, electrostatic doping can in principle serve as a tool for studying quantum critical behavior, by permitting the ground state of a system to be tuned in a controlled fashion. In this paper progress in electrostatic doping of a number of materials systems is reviewed. These include structures containing complex oxides, such as cuprate superconductors and colossal magnetoresistive compounds, organic semiconductors, in the form of both single crystals and thin films, inorganic layered compounds, single molecules, and magnetic semiconductors. Recent progress in the field is discussed, including enabling experiments and technologies, open scientific issues and challenges, and future research opportunities. For many of the materials considered, some of the results can be anticipated by combining knowledge of macroscopic or bulk properties and the understanding of the field-effect configuration developed during the course of the evolution of conventional microelectronics. However, because electrostatic doping is an interfacial phenomenon, which is largely an unexplored field, real progress will depend on the development of a better understanding of lattice distortion and charge transfer at interfaces in these systems.

Experimental and theoretical study on the structure-property relationship of novel 1-aryl-3-methylsuccinimides

NASA Astrophysics Data System (ADS)

Banjac, Nebojša R.; Božić, Bojan Đ.; Mirković, Jelena M.; Vitnik, Vesna D.; Vitnik, Željko J.; Valentić, Nataša V.; Ušćumlić, Gordana S.

2017-02-01

A series of ten 1-aryl-3-methylsuccinimides was synthesized and their solvatochromic properties were studied in a set of fifteen binary solvent mixtures. The solute-solvent interactions were analyzed on the basis of the linear solvation energy relationship (LSER) concept proposed by Kamlet and Taft. The electronic effect of the substituents on the UV-Vis absorption and NMR spectra was analyzed using the simple Hammett equation. Moreover, the B3LYP, CAM-B3LYP, and M06-2X functionals using the 6-311G(d,p) basic set have been assessed in light of the position of experimental absorption maxima obtained for these compounds. The integration grid effects have also been evaluated. An interpretation of the substituent-effect transmission through the molecular skeleton and the nature of the HOMO and LUMO orbitals based on quantum-chemical calculations is given. The values of partial atomic charges from the atomic polar tenzors (APT), natural population analysis (NBO), and charges fit to the electrostatic potential using the B3LYP, CAM-B3LYP, and M06-2X methods are produced and correlated with different experimental properties. In order to estimate the chemical activity of the molecule, the molecular electrostatic potential (MEP) surface map is calculated for the optimized geometry of 1-phenyl-3-methylsuccinimide.

Electrostatic Deformation of Liquid Surfaces by a Charged Rod and a Van De Graaff Generator

ERIC Educational Resources Information Center

Slisko, Josip; García-Molina, Rafael; Abril, Isabel

2014-01-01

Authors of physics textbooks frequently use the deflection of a thin, vertically falling water jet by a charged balloon, comb, or rod as a visually appealing and conceptually relevant example of electrostatic attraction. Nevertheless, no attempts are made to explore whether these charged bodies could cause visible deformation of a horizontal water…

ELECTROSTATIC FORCES IN WIND-POLLINATION: PART 1: MEASUREMENT OF THE ELECTROSTATIC CHARGE ON POLLEN

EPA Science Inventory

Under fair weather conditions, a weak electric field exists between negative charge induced on the surface of plants and positive charge in the air. This field is magnified around points (e.g. stigmas) and can reach values up to 3x10⁶ V m^-1. If wind-disperse...

Role of electrostatic interactions during protein ultrafiltration.

PubMed

Rohani, Mahsa M; Zydney, Andrew L

2010-10-15

A number of studies over the last decade have clearly demonstrated the importance of electrostatic interactions on the transport of charged proteins through semipermeable ultrafiltration membranes. This paper provides a review of recent developments in this field with a focus on the role of both protein and membrane charge on the rate of protein transport. Experimental results are analyzed using available theoretical models developed from the solution of the Poisson-Boltzmann equation for the partitioning of a charged particle into a charged pore. The potential of exploiting these electrostatic interactions for selective protein separations and for the development of ultrafiltration membranes with enhanced performance characteristics is also examined. Copyright © 2010 Elsevier B.V. All rights reserved.

Computational modeling of electrostatic charge and fields produced by hypervelocity impact

DOE PAGES

Crawford, David A.

2015-05-19

Following prior experimental evidence of electrostatic charge separation, electric and magnetic fields produced by hypervelocity impact, we have developed a model of electrostatic charge separation based on plasma sheath theory and implemented it into the CTH shock physics code. Preliminary assessment of the model shows good qualitative and quantitative agreement between the model and prior experiments at least in the hypervelocity regime for the porous carbonate material tested. The model agrees with the scaling analysis of experimental data performed in the prior work, suggesting that electric charge separation and the resulting electric and magnetic fields can be a substantial effectmore » at larger scales, higher impact velocities, or both.« less

Spectroscopic investigation of the effect of salt on binding of tartrazine with two homologous serum albumins: quantification by use of the Debye-Hückel limiting law and observation of enthalpy-entropy compensation.

PubMed

Bolel, Priyanka; Datta, Shubhashis; Mahapatra, Niharendu; Halder, Mintu

2012-08-30

Formation of ion pair between charged molecule and protein can lead to interesting biochemical phenomena. We report the evolution of thermodynamics of the binding of tartrazine, a negatively charged azo colorant, and serum albumins with salt. The dye binds predominantly electrostatically in low buffer strengths; however, on increasing salt concentration, affinity decreases considerably. The calculated thermodynamic parameters in high salt indicate manifestation of nonelectrostatic interactions, namely, van der Waals force and hydrogen bonding. Site-marker competitive binding studies and docking simulations indicate that the dye binds with HSA in the warfarin site and with BSA at the interface of warfarin and ibuprofen binding sites. The docked poses indicate nearby amino acid positive side chains, which are possibly responsible for electrostatic interaction. Using the Debye-Hückel interionic attraction theory for binding equilibria, it is shown that, for electrostatic binding the calculated free energy change increases linearly with square root of ionic strength. Also UV-vis, fluorescence, CD data indicate a decrease of interaction with salt concentration. This study quantitatively relates how ionic strength modulates the strength of the protein-ligand electrostatic interaction. The binding enthalpy and entropy have been found to compensate one another. The enthalpy-entropy compensation (EEC), general property of weak intermolecular interactions, has been discussed.

Engineering Nucleotide Specificity of Succinyl-CoA Synthetase in Blastocystis: The Emerging Role of Gatekeeper Residues.

PubMed

Vashisht, Kapil; Verma, Sonia; Gupta, Sunita; Lynn, Andrew M; Dixit, Rajnikant; Mishra, Neelima; Valecha, Neena; Hamblin, Karleigh A; Maytum, Robin; Pandey, Kailash C; van der Giezen, Mark

2017-01-24

Charged, solvent-exposed residues at the entrance to the substrate binding site (gatekeeper residues) produce electrostatic dipole interactions with approaching substrates, and control their access by a novel mechanism called "electrostatic gatekeeper effect". This proof-of-concept study demonstrates that the nucleotide specificity can be engineered by altering the electrostatic properties of the gatekeeper residues outside the binding site. Using Blastocystis succinyl-CoA synthetase (SCS, EC 6.2.1.5), we demonstrated that the gatekeeper mutant (ED) resulted in ATP-specific SCS to show high GTP specificity. Moreover, nucleotide binding site mutant (LF) had no effect on GTP specificity and remained ATP-specific. However, via combination of the gatekeeper mutant with the nucleotide binding site mutant (ED+LF), a complete reversal of nucleotide specificity was obtained with GTP, but no detectable activity was obtained with ATP. This striking result of the combined mutant (ED+LF) was due to two changes; negatively charged gatekeeper residues (ED) favored GTP access, and nucleotide binding site residues (LF) altered ATP binding, which was consistent with the hypothesis of the "electrostatic gatekeeper effect". These results were further supported by molecular modeling and simulation studies. Hence, it is imperative to extend the strategy of the gatekeeper effect in a different range of crucial enzymes (synthetases, kinases, and transferases) to engineer substrate specificity for various industrial applications and substrate-based drug design.

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 drop dynamics experiment using an electrostatic-acoustic hybrid system

NASA Technical Reports Server (NTRS)

Rhim, W. K.; Chung, S. K.; Trinh, E. H.; Elleman, D. D.

1987-01-01

The design and the performance of an electrostatic-acoustic hybrid system and its application to a charge drop rotation experiment are presented. This system can levitate a charged drop electrostatically and induce drop rotation or oscillation by imposing an acoustic torque or an oscillating acoustic pressure. Using this system, the equilibrium shapes and stability of a rotating charged drop were experimentally investigated. A 3 mm size water drop was rotated as a rigid body and its gyrostatic equilibrium shapes were observed. Families of axisymmetric shapes, two-lobed shapes, and eventual fissioning have been observed. With the assumption of 'effective surface tension' in which the surface charge simply modified the surface tension of neutral liquid, the results agree exceptionally well with the Brown and Scriven's (1980) prediction for uncharged drops.

Matrix of moments of the Legendre polynomials and its application to problems of electrostatics

NASA Astrophysics Data System (ADS)

Savchenko, A. O.

2017-01-01

In this work, properties of the matrix of moments of the Legendre polynomials are presented and proven. In particular, the explicit form of the elements of the matrix inverse to the matrix of moments is found and theorems of the linear combination and orthogonality are proven. On the basis of these properties, the total charge and the dipole moment of a conducting ball in a nonuniform electric field, the charge distribution over the surface of the conducting ball, its multipole moments, and the force acting on a conducting ball situated on the axis of a nonuniform axisymmetric electric field are determined. All assertions are formulated in theorems, the proofs of which are based on the properties of the matrix of moments of the Legendre polynomials.

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.

Electrostatic Charging and Particle Interactions in Microscopic Insulating Grains

NASA Astrophysics Data System (ADS)

Lee, Victor

In this thesis, we experimentally investigate the electrostatic charging as well as the particle interactions in microscopic insulating grains. First, by tracking individual grains accelerated in an electric field, we quantitatively demonstrate that tribocharging of same-material grains depends on particle size. Large grains tend to charge positively, and small ones tend to charge negatively. Theories based on the transfer of trapped electrons can explain this tendency but have not been validated. Here we show that the number of trapped electrons, measured independently by a thermoluminescence technique, is orders of magnitude too small to be responsible for the amount of charge transferred. This result reveals that trapped electrons are not responsible for same-material tribocharging of dielectric particles. Second, same-material tribocharging in grains can result in important long-range electrostatic interactions. However, how these electrostatic interactions contribute to particle clustering remains elusive, primarily due to the lack of direct, detailed observations. Using a high-speed camera that falls with a stream charged grains, we observe for the first time how charged grains can undergo attractive as well as repulsive Kepler-like orbits. Charged particles can be captured in their mutual electrostatic potential and form clusters via multiple bounces. Dielectric polarization effects are directly observed, which lead to additional attractive forces and stabilize "molecule-like" arrangements of charged particles. Third, we have developed a new method to study the charge transfer of microscopic particles based on acoustic levitation techniques. This method allows us to narrow the complex problem of many-particle charging down to precise charge measurements of a single sub-millimeter particle colliding with a target plate. By simply attaching nonpolar groups onto glass surfaces, we show that the contact charging of a particle is highly dependent on hydrophobicity. Charging between a hydrophilic and a hydrophobic surface is enhanced in a basic atmosphere and suppressed in an acidic one. Moreover, hydrophobicity is also found to play a key role in particle charging driven by an external electric field. These results strongly support the idea that aqueous-ion transfer is responsible for the particle contact charging phenomenon.

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

Biomolecular electrostatics and solvation: a computational perspective

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

Ren, Pengyu; Chun, Jaehun; Thomas, Dennis G.

2012-11-01

An understanding of molecular interactions is essential for insight into biological systems at the molecular scale. Among the various components of molecular interactions, electrostatics are of special importance because of their long-range nature and their influence on polar or charged molecules, including water, aqueous ions, proteins, nucleic acids, carbohydrates, and membrane lipids. In particular, robust models of electrostatic interactions are essential for understanding the solvation properties of biomolecules and the effects of solvation upon biomolecular folding, binding, enzyme catalysis and dynamics. Electrostatics, therefore, are of central importance to understanding biomolecular structure and modeling interactions within and among biological molecules. Thismore » review discusses the solvation of biomolecules with a computational biophysics view towards describing the phenomenon. While our main focus lies on the computational aspect of the models, we summarize the common characteristics of biomolecular solvation (e.g., solvent structure, polarization, ion binding, and nonpolar behavior) in order to provide reasonable backgrounds to understand the solvation models.« less

Patch Finder Plus (PFplus): a web server for extracting and displaying positive electrostatic patches on protein surfaces.

PubMed

Shazman, Shula; Celniker, Gershon; Haber, Omer; Glaser, Fabian; Mandel-Gutfreund, Yael

2007-07-01

Positively charged electrostatic patches on protein surfaces are usually indicative of nucleic acid binding interfaces. Interestingly, many proteins which are not involved in nucleic acid binding possess large positive patches on their surface as well. In some cases, the positive patches on the protein are related to other functional properties of the protein family. PatchFinderPlus (PFplus) http://pfp.technion.ac.il is a web-based tool for extracting and displaying continuous electrostatic positive patches on protein surfaces. The input required for PFplus is either a four letter PDB code or a protein coordinate file in PDB format, provided by the user. PFplus computes the continuum electrostatics potential and extracts the largest positive patch for each protein chain in the PDB file. The server provides an output file in PDB format including a list of the patch residues. In addition, the largest positive patch is displayed on the server by a graphical viewer (Jmol), using a simple color coding.

Biomolecular electrostatics and solvation: a computational perspective

PubMed Central

Ren, Pengyu; Chun, Jaehun; Thomas, Dennis G.; Schnieders, Michael J.; Marucho, Marcelo; Zhang, Jiajing; Baker, Nathan A.

2012-01-01

An understanding of molecular interactions is essential for insight into biological systems at the molecular scale. Among the various components of molecular interactions, electrostatics are of special importance because of their long-range nature and their influence on polar or charged molecules, including water, aqueous ions, proteins, nucleic acids, carbohydrates, and membrane lipids. In particular, robust models of electrostatic interactions are essential for understanding the solvation properties of biomolecules and the effects of solvation upon biomolecular folding, binding, enzyme catalysis, and dynamics. Electrostatics, therefore, are of central importance to understanding biomolecular structure and modeling interactions within and among biological molecules. This review discusses the solvation of biomolecules with a computational biophysics view towards describing the phenomenon. While our main focus lies on the computational aspect of the models, we provide an overview of the basic elements of biomolecular solvation (e.g., solvent structure, polarization, ion binding, and nonpolar behavior) in order to provide a background to understand the different types of solvation models. PMID:23217364

Biomolecular electrostatics and solvation: a computational perspective.

PubMed

Ren, Pengyu; Chun, Jaehun; Thomas, Dennis G; Schnieders, Michael J; Marucho, Marcelo; Zhang, Jiajing; Baker, Nathan A

2012-11-01

An understanding of molecular interactions is essential for insight into biological systems at the molecular scale. Among the various components of molecular interactions, electrostatics are of special importance because of their long-range nature and their influence on polar or charged molecules, including water, aqueous ions, proteins, nucleic acids, carbohydrates, and membrane lipids. In particular, robust models of electrostatic interactions are essential for understanding the solvation properties of biomolecules and the effects of solvation upon biomolecular folding, binding, enzyme catalysis, and dynamics. Electrostatics, therefore, are of central importance to understanding biomolecular structure and modeling interactions within and among biological molecules. This review discusses the solvation of biomolecules with a computational biophysics view toward describing the phenomenon. While our main focus lies on the computational aspect of the models, we provide an overview of the basic elements of biomolecular solvation (e.g. solvent structure, polarization, ion binding, and non-polar behavior) in order to provide a background to understand the different types of solvation models.

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.

Patch Finder Plus (PFplus): A web server for extracting and displaying positive electrostatic patches on protein surfaces

PubMed Central

Shazman, Shula; Celniker, Gershon; Haber, Omer; Glaser, Fabian; Mandel-Gutfreund, Yael

2007-01-01

Positively charged electrostatic patches on protein surfaces are usually indicative of nucleic acid binding interfaces. Interestingly, many proteins which are not involved in nucleic acid binding possess large positive patches on their surface as well. In some cases, the positive patches on the protein are related to other functional properties of the protein family. PatchFinderPlus (PFplus) http://pfp.technion.ac.il is a web-based tool for extracting and displaying continuous electrostatic positive patches on protein surfaces. The input required for PFplus is either a four letter PDB code or a protein coordinate file in PDB format, provided by the user. PFplus computes the continuum electrostatics potential and extracts the largest positive patch for each protein chain in the PDB file. The server provides an output file in PDB format including a list of the patch residues. In addition, the largest positive patch is displayed on the server by a graphical viewer (Jmol), using a simple color coding. PMID:17537808

Efficacy of electrostatically-charged Glyphosate on ryegrass

USDA-ARS?s Scientific Manuscript database

Glyphosate, (N-(phosphonomethyl)glycine, a broad spectrum, systemic, post-emergence herbicide, is used extensively for weed control in production agriculture throughout the world. The objective of this research was to determine whether or not it is beneficial to electrostatically charge herbicidal s...

On approximate formulas for the electrostatic force between two conducting spheres

NASA Astrophysics Data System (ADS)

Sliško, Josip; Brito-Orta, Raúl A.

1998-04-01

A series expression for the electrostatic force between two charged conducting spheres having equal radii and charges is derived using the method of electrical images. This expression is a special case of that for two spheres with arbitrary charges and radii, found by Maxwell using zonal harmonics. Keeping in mind the use of approximate formulas for the interpretation of classroom measurements of the electrostatic force between spheres, we comment on two incorrect approximate formulas and examine the contribution of the first few non-Coulomb terms of the correct formula by comparing with values obtained using a computational approach.

Electrostatically Embedded Many-Body Approximation for Systems of Water, Ammonia, and Sulfuric Acid and the Dependence of Its Performance on Embedding Charges.

PubMed

Leverentz, Hannah R; Truhlar, Donald G

2009-06-09

This work tests the capability of the electrostatically embedded many-body (EE-MB) method to calculate accurate (relative to conventional calculations carried out at the same level of electronic structure theory and with the same basis set) binding energies of mixed clusters (as large as 9-mers) consisting of water, ammonia, sulfuric acid, and ammonium and bisulfate ions. This work also investigates the dependence of the accuracy of the EE-MB approximation on the type and origin of the charges used for electrostatically embedding these clusters. The conclusions reached are that for all of the clusters and sets of embedding charges studied in this work, the electrostatically embedded three-body (EE-3B) approximation is capable of consistently yielding relative errors of less than 1% and an average relative absolute error of only 0.3%, and that the performance of the EE-MB approximation does not depend strongly on the specific set of embedding charges used. The electrostatically embedded pairwise approximation has errors about an order of magnitude larger than EE-3B. This study also explores the question of why the accuracy of the EE-MB approximation shows such little dependence on the types of embedding charges employed.

Two-stage electrostatic precipitator using induction charging

NASA Astrophysics Data System (ADS)

Takashima, Kazunori; Kohno, Hiromu; Katatani, Atsushi; Kurita, Hirofumi; Mizuno, Akira

2018-05-01

An electrostatic precipitator (ESP) without using corona discharge was investigated herein. The ESP employed a two-stage configuration, consisting of an induction charging-based particle charger and a parallel plate type particle collector. By applying a high voltage of several kV, under which no corona discharge was generated in the charger, particles were charged by induction due to contact with charger electrodes. The amount of charge on the charged particles increased with the applied voltage and turbulent air flow in the charger. Performance of the ESP equipped with the induction charger was investigated using ambient air. The removal efficiency for particles ranging 0.3 µm to 5 µm in diameter increased with applied voltage and turbulence intensity of gas flow in the charger when the applied voltage was sufficiently low not to generate corona discharge. This suggests that induction charging can be used for electrostatic precipitation, which can reduce ozone generation and power consumption significantly.

Toward High Performance 2D/2D Hybrid Photocatalyst by Electrostatic Assembly of Rationally Modified Carbon Nitride on Reduced Graphene Oxide

NASA Astrophysics Data System (ADS)

Chen, Jian; Xu, Xiaochan; Li, Tao; Pandiselvi, Kannusamy; Wang, Jingyu

2016-11-01

Efficient metal-free visible photocatalysts with high stability are highly desired for sufficient utilization of solar energy. In this work, the popular carbon nitride (CN) photocatalyst is rationally modified by acid exfoliation of molecular grafted CN, achieving improved visible-light utilization and charge carriers mobility. Moreover, the modification process tuned the surface electrical property of CN, which enabled it to be readily coupled with the oppositely charged graphene oxide during the following photo-assisted electrostatic assembly. Detailed characterizations indicate the formation of well-contacted 2D/2D heterostructure with strong interfacial interaction between the modified CN nanosheets (CNX-NSs) and reduced graphene oxide (RGO). The optimized hybrid (with a RGO ratio of 20%) exhibits the best photocatalytic performance toward MB degradation, which is almost 12.5 and 7.0 times of CN under full spectrum and visible-light irradiation, respectively. In addition, the hybrid exhibits high stability after five successive cycles with no obvious change in efficiency. Unlike pure CNX-NSs, the dye decomposition mostly depends on the H2O2 generation by a two-electron process due to the electron reservoir property of RGO. Thus the enhancement in photocatalytic activity could be ascribed to the improved light utilization and increased charge transfer ability across the interface of CNX-NSs/RGO heterostructure.

Laboratory Measurements of Charging of Apollo 17 Lunar Dust Grains by Low Energy Electrons

NASA Technical Reports Server (NTRS)

Abbas, Mian M.; Tankosic, Dragana; Spann, James F.; Dube, Michael J.; Gaskin, Jessica

2007-01-01

It is well recognized that the charging properties of individual micron/sub-micron size dust grains by various processes are expected to be substantially different from the currently available measurements made on bulk materials. Solar UV radiation and the solar wind plasma charge micron size dust grains on the lunar surface with virtually no atmosphere. The electrostatically charged dust grains are believed to be levitated and transported long distances over the lunar terminator from the day to the night side. The current models do not fully explain the lunar dust phenomena and laboratory measurements are needed to experimentally determine the charging properties of lunar dust grains. An experimental facility has been developed in the Dusty Plasma Laboratory at NASA Marshall Space Flight Center MSFC for investigating the charging properties of individual micron/sub-micron size positively or negatively charged dust grains by levitating them in an electrodynamic balance in simulated space environments. In this paper, we present laboratory measurements on charging of Apollo 17 individual lunar dust grains by low energy electron beams in the 5-100 eV energy range. The measurements are made by levitating Apollo 17 dust grains of 0.2 to 10 micrometer diameters, in an electrodynamic balance and exposing them to mono-energetic electron beams. The charging rates and the equilibrium potentials produced by direct electron impact and by secondary electron emission processes are discussed.

Non-coalescence of oppositely charged droplets in pH-sensitive emulsions

PubMed Central

Liu, Tingting; Seiffert, Sebastian; Thiele, Julian; Abate, Adam R.; Weitz, David A.; Richtering, Walter

2012-01-01

Like charges stabilize emulsions, whereas opposite charges break emulsions. This is the fundamental principle for many industrial and practical processes. Using micrometer-sized pH-sensitive polymeric hydrogel particles as emulsion stabilizers, we prepare emulsions that consist of oppositely charged droplets, which do not coalesce. We observe noncoalescence of oppositely charged droplets in bulk emulsification as well as in microfluidic devices, where oppositely charged droplets are forced to collide within channel junctions. The results demonstrate that electrostatic interactions between droplets do not determine their stability and reveal the unique pH-dependent properties of emulsions stabilized by soft microgel particles. The noncoalescence can be switched to coalescence by neutralizing the microgels, and the emulsion can be broken on demand. This unusual feature of the microgel-stabilized emulsions offers fascinating opportunities for future applications of these systems. PMID:22203968

Determination of the surface charge density and temperature dependence of purple membrane by electric force microscopy.

PubMed

Du, Huiwen; Li, Denghua; Wang, Yibing; Wang, Chenxuan; Zhang, Dongdong; Yang, Yan-lian; Wang, Chen

2013-08-29

We report here the measurement of the temperature-dependent surface charge density of purple membrane (PM) by using electrostatic force microscopy (EFM). The surface charge density was measured to be 3.4 × 10(5) e/cm(2) at room temperature and reaches the minimum at around 52 °C. The initial decrease of the surface charge density could be attributed to the reduced dipole alignment because of the thermally induced protein mobility in PM. The increase of charge density at higher temperature could be ascribed to the weakened interaction between proteins and the lipids, which leads to the exposure of the charged amino acids. This work could be a benefit to the direct assessment of the structural stability and electric properties of biological membranes at the nanoscale.

Space Weather Influence on Relative Motion Control using the Touchless Electrostatic Tractor

NASA Astrophysics Data System (ADS)

Hogan, Erik A.; Schaub, Hanspeter

2016-09-01

With recent interest in the use of electrostatic forces for contactless tugging and attitude control of noncooperative objects for orbital servicing and active debris mitigation, the need for a method of remote charge control arises. In this paper, the use of a directed electron beam for remote charge control is considered in conjunction with the relative motion control. A tug vehicle emits an electron beam onto a deputy object, charging it negatively. At the same time, the tug is charged positively due to beam emission, resulting in an attractive electrostatic force. The relative position feedback control between the tug and the passive debris object is studied subject to the charging being created through an electron beam. Employing the nominal variations of the GEO space weather conditions across longitude slots, two electrostatic tugging strategies are considered. First, the electron beam current is adjusted throughout the orbit in order to maximize this resulting electrostatic force. This open-loop control strategy compensates for changes in the nominally expected local space weather environment in the GEO region to adjust for fluctuations in the local plasma return currents. Second, the performance impact of using a fixed electron beam current on the electrostatic tractor is studied if the same natural space weather variations are assumed. The fixed electron beam current shows a minor performance penalty (<5 %) while providing a much simpler implementation that does not require any knowledge of local space weather conditions.

A simple, efficient polarizable coarse-grained water model for molecular dynamics simulations.

PubMed

Riniker, Sereina; van Gunsteren, Wilfred F

2011-02-28

The development of coarse-grained (CG) models that correctly represent the important features of compounds is essential to overcome the limitations in time scale and system size currently encountered in atomistic molecular dynamics simulations. Most approaches reported in the literature model one or several molecules into a single uncharged CG bead. For water, this implicit treatment of the electrostatic interactions, however, fails to mimic important properties, e.g., the dielectric screening. Therefore, a coarse-grained model for water is proposed which treats the electrostatic interactions between clusters of water molecules explicitly. Five water molecules are embedded in a spherical CG bead consisting of two oppositely charged particles which represent a dipole. The bond connecting the two particles in a bead is unconstrained, which makes the model polarizable. Experimental and all-atom simulated data of liquid water at room temperature are used for parametrization of the model. The experimental density and the relative static dielectric permittivity were chosen as primary target properties. The model properties are compared with those obtained from experiment, from clusters of simple-point-charge water molecules of appropriate size in the liquid phase, and for other CG water models if available. The comparison shows that not all atomistic properties can be reproduced by a CG model, so properties of key importance have to be selected when coarse graining is applied. Yet, the CG model reproduces the key characteristics of liquid water while being computationally 1-2 orders of magnitude more efficient than standard fine-grained atomistic water models.

Ionic Structure at Dielectric Interfaces

NASA Astrophysics Data System (ADS)

Jing, Yufei

The behavior of ions in liquids confined between macromolecules determines the outcome of many nanoscale assembly processes in synthetic and biological materials such as colloidal dispersions, emulsions, hydrogels, DNA, cell membranes, and proteins. Theoretically, the macromolecule-liquid boundary is often modeled as a dielectric interface and an important quantity of interest is the ionic structure in a liquid confined between two such interfaces. The knowledge gleaned from the study of ionic structure in such models can be useful in several industrial applications, such as biosensors, lithium-ion batteries double-layer supercapacitors for energy storage and seawater desalination. Electrostatics plays a critical role in the development of such functional materials. Many of the functions of these materials, result from charge and composition heterogeneities. There are great challenges in solving electrostatics problems in heterogeneous media with arbitrary shapes because electrostatic interactions remains unknown but depend on the particular density of charge distributions. Charged molecules in heterogeneous media affect the media's dielectric response and hence the interaction between the charges is unknown since it depends on the media and on the geometrical properties of the interfaces. To determine the properties of heterogeneous systems including crucial effects neglected in classical mean field models such as the hard core of the ions, the dielectric mismatch and interfaces with arbitrary shapes. The effect of hard core interactions accounts properly for short range interactions and the effect of local dielectric heterogeneities in the presence of ions and/or charged molecules for long-range interactions are both analyzed via an energy variational principle that enables to update charges and the medium's response in the same simulation time step. In particular, we compute the ionic structure in a model system of electrolyte confined by two planar dielectric interfaces using molecular dynamics(MD) simulations and compared it with liquid state theory result. We explore the effects of high electrolyte concentrations, multivalent ions, and dielectric contrasts on the ionic distributions. We observe the presence of non-monotonous ionic density profiles leading to structure deformation in the fluid which is attributed to the competition between electrostatic and steric (entropic) interactions. We find that thermal forces that arise from symmetry breaking at the interfaces can have a profound effect on the ionic structure and can oftentimes overwhelm the influence of dielectric discontinuity. The combined effect of ionic correlations and inhomogeneous dielectric permittivity significantly changes the character of effective interaction between two interfaces. We show that, in concentrated electrolytes with confinement, it is imperative to take into account the finite-size of the ions as well as proper description of electrostatic interactions in heterogeneous media, which is not fully fulfilled by Poisson-Boltzmann based approaches. The effect of electric field at interface between two immiscible electrolyte solutions is studied as well. The classical Poisson-Boltzmann theory has been widely used to describe the corresponding ionic distribution, even though it neglects the polarization and ion correlations typical of these charged systems. Using Monte Carlo simulations, we provide an enhanced description of an oil-water interface in the presence of an electric field without needing any adjustable parameter, including realistic ionic sizes, ion correlations, and image charges. Our data agree with experimental measurements of excess surface tension for a wide range of electrolyte concentrations of LiCl and TBATPB (tetrabutylammonium-tetraphenylborate), contrasting with the result of the classical non-linear Poisson-Boltzmann theory. More importantly, we show that the size-asymmetry between small Li+ and large Cl- ions can significantly increase the electric field near the liquid interface, or can even reverse it locally, at high salt concentrations in the aqueous phase. These observations suggest a novel trapping/release mechanism of charged nanoparticles at oil-water interfaces in the vicinity of the point of zero charge. In addition, we study the effects of size asymmetry and charge asymmetry on ion distribution at a dielectric interface using coarse-grained MD based on an energy variational principle. The goal is to explore charge amplification with exact consideration of surface polarization. We find that both size asymmetry and charge asymmetry lead to charge separation at the interfaces. In addition, charge separation is enhanced by interface polarization. We are currently extending the research to charged interfaces that has broad applications such as batteries and supercapacitors for energy storage.

Dynamics of Charged Species in Ionic-Neutral Block Copolymer and Surfactant Complexes [Structural Relaxation and Dynamics of Ionic-Neutral Block Copolymer Surfactant Complexes

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

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

Structure–property relationships of ionic block copolymer (BCP) surfactant complexes are critical toward the progress of favorable engineering design of efficient charge-transport materials. In this paper, molecular dynamics simulations are used to understand the dynamics of charged-neutral BCP and surfactant complexes. The dynamics are examined for two different systems: charged-neutral double-hydrophilic and hydrophobic–hydrophilic block copolymers with oppositely charged surfactant moieties. The dynamics of the surfactant head, tails, and charges are studied for five different BCP volume fractions. We observe that the dynamics of the different species solely depend on the balance between electrostatic and entropic interactions between the charged species andmore » the neutral monomers. The favorable hydrophobic–hydrophobic interactions and the unfavorable hydrophobic–hydrophilic interactions determine the mobilities of the monomers. The dynamical properties of the charge species influence complex formation. Structural relaxations exhibit length-scale dependent behavior, with slower relaxation at the radius of gyration length-scale and faster relaxation at the segmental length-scale, consistent with previous results. The dynamical analysis correlates ion-exchange kinetics to the self-assembly behavior of the complexes.« less

Laboratory Measurements on Charging of Individual Micron-Size Apollo-11 Dust Grains by Secondary Electron Emissions

NASA Technical Reports Server (NTRS)

Tankosic, D.; Abbas, M. M.

2012-01-01

Observations made during Apollo missions, as well as theoretical models indicate that the lunar surface and dust grains are electrostatically charged, levitated and transported. Lunar dust grains are charged by UV photoelectric emissions on the lunar dayside and by the impact of the solar wind electrons on the nightside. The knowledge of charging properties of individual lunar dust grains is important for developing appropriate theoretical models and mitigating strategies. Currently, very limited experimental data are available for charging of individual micron-size size lunar dust grains in particular by low energy electron impact. However, experimental results based on extensive laboratory measurements on the charging of individual 0.2-13 micron size lunar dust grains by the secondary electron emissions (SEE) have been presented in a recent publication. The SEE process of charging of micron-size dust grains, however, is found to be very complex phenomena with strong particle size dependence. In this paper we present some examples of the complex nature of the SEE properties of positively charged individual lunar dust grains levitated in an electrodynamic balance (EDB), and show that they remain unaffected by the variation of the AC field employed in the above mentioned measurements.

Dynamics of Charged Species in Ionic-Neutral Block Copolymer and Surfactant Complexes [Structural Relaxation and Dynamics of Ionic-Neutral Block Copolymer Surfactant Complexes

DOE PAGES

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

2017-06-21

Structure–property relationships of ionic block copolymer (BCP) surfactant complexes are critical toward the progress of favorable engineering design of efficient charge-transport materials. In this paper, molecular dynamics simulations are used to understand the dynamics of charged-neutral BCP and surfactant complexes. The dynamics are examined for two different systems: charged-neutral double-hydrophilic and hydrophobic–hydrophilic block copolymers with oppositely charged surfactant moieties. The dynamics of the surfactant head, tails, and charges are studied for five different BCP volume fractions. We observe that the dynamics of the different species solely depend on the balance between electrostatic and entropic interactions between the charged species andmore » the neutral monomers. The favorable hydrophobic–hydrophobic interactions and the unfavorable hydrophobic–hydrophilic interactions determine the mobilities of the monomers. The dynamical properties of the charge species influence complex formation. Structural relaxations exhibit length-scale dependent behavior, with slower relaxation at the radius of gyration length-scale and faster relaxation at the segmental length-scale, consistent with previous results. The dynamical analysis correlates ion-exchange kinetics to the self-assembly behavior of the complexes.« less

The search for materials to mitigate spacecraft charging

NASA Technical Reports Server (NTRS)

Losure, Nancy S.

1996-01-01

As spacecraft orbit the earth, they encounter a variety of particles and radiation. Charged particles are common enough that a spacecraft can collect substantial charges on its surfaces. If these charges are not bled off, they can accumulate until electrostatic discharges occur between a charged surface and some lower-potential location on the craft. Electrostatic discharge (ESD) is the suspected culprit in a number of spacecraft failures. Silverized Teflon film has become the standard heat-reflecting outer layer of spacecraft because of its flexibility, chemical inertness, and low volatiles content. However, as spacecraft are designed to operate in orbits with greater probability of accumulating enough ions and electrons to create ESD, the Teflon-based thermal control blankets are becoming a liability. Unless stringent (and sometimes burdensome) shielding measures are taken, ESD can upset delicate electronic systems by upsetting or destroying components, interfering with radio signals, garbling internal instructions, and so on. As orbits become higher and more eccentric, as electronics become more sensitive, and as fault-free operation becomes more crucial, it is becoming necessary to find a replacement for silver/Teflon that has comparable strength, flexibility and chemical inertness, as well as a much lower potential for ESD. This is a report of the steps taken toward the goal of selecting a replacement for silver/Teflon during the Summer of 1995. It is a condensation of a much larger report available on request from the author. Three tasks were undertaken. Task 1 was to specify desirable properties for thermal control blankets. The second task was to collect data on materials properties from the literature and organize into a format useful for identifying candidate materials. The third task was to identify candidate materials and begin testing.

Electrostatic Power Generation from Negatively Charged, Simulated Lunar Regolith

NASA Technical Reports Server (NTRS)

Choi, Sang H.; King, Glen C.; Kim, Hyun-Jung; Park, Yeonjoon

2010-01-01

Research was conducted to develop an electrostatic power generator for future lunar missions that facilitate the utilization of lunar resources. The lunar surface is known to be negatively charged from the constant bombardment of electrons and protons from the solar wind. The resulting negative electrostatic charge on the dust particles, in the lunar vacuum, causes them to repel each other minimizing the potential. The result is a layer of suspended dust about one meter above the lunar surface. This phenomenon was observed by both Clementine and Surveyor spacecrafts. During the Apollo 17 lunar landing, the charged dust was a major hindrance, as it was attracted to the astronauts' spacesuits, equipment, and the lunar buggies. The dust accumulated on the spacesuits caused reduced visibility for the astronauts, and was unavoidably transported inside the spacecraft where it caused breathing irritation [1]. In the lunar vacuum, the maximum charge on the particles can be extremely high. An article in the journal "Nature", titled "Moon too static for astronauts?" (Feb 2, 2007) estimates that the lunar surface is charged with up to several thousand volts [2]. The electrostatic power generator was devised to alleviate the hazardous effects of negatively charged lunar soil by neutralizing the charged particles through capacitive coupling and thereby simultaneously harnessing power through electric charging [3]. The amount of power generated or collected is dependent on the areal coverage of the device and hovering speed over the lunar soil surface. A thin-film array of capacitors can be continuously charged and sequentially discharged using a time-differentiated trigger discharge process to produce a pulse train of discharge for DC mode output. By controlling the pulse interval, the DC mode power can be modulated for powering devices and equipment. In conjunction with a power storage system, the electrostatic power generator can be a power source for a lunar rover or other systems. The negatively charged lunar soil would also be neutralized mitigating some of the adverse effects resulting from lunar dust.

Material identification based on electrostatic sensing technology

NASA Astrophysics Data System (ADS)

Liu, Kai; Chen, Xi; Li, Jingnan

2018-04-01

When the robot travels on the surface of different media, the uncertainty of the medium will seriously affect the autonomous action of the robot. In this paper, the distribution characteristics of multiple electrostatic charges on the surface of materials are detected, so as to improve the accuracy of the existing electrostatic signal material identification methods, which is of great significance to help the robot optimize the control algorithm. In this paper, based on the electrostatic signal material identification method proposed by predecessors, the multi-channel detection circuit is used to obtain the electrostatic charge distribution at different positions of the material surface, the weights are introduced into the eigenvalue matrix, and the weight distribution is optimized by the evolutionary algorithm, which makes the eigenvalue matrix more accurately reflect the surface charge distribution characteristics of the material. The matrix is used as the input of the k-Nearest Neighbor (kNN)classification algorithm to classify the dielectric materials. The experimental results show that the proposed method can significantly improve the recognition rate of the existing electrostatic signal material recognition methods.

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.

Microgravity Experiments to Evaluate Electrostatic Forces in Controlling Cohesion and Adhesion of Granular Materials

NASA Technical Reports Server (NTRS)

Marshall, J.; Weislogel, M.; Jacobson, T.

1999-01-01

The bulk behavior of dispersed, fluidized, or undispersed stationary granular systems cannot be fully understood in terms of adhesive/cohesive properties without understanding the role of electrostatic forces acting at the level of the grains themselves. When grains adhere to a surface, or come in contact with one another in a stationary bulk mass, it is difficult to measure the forces acting on the grains, and the forces themselves that induced the cohesion and adhesion are changed. Even if a single gain were to be scrutinized in the laboratory, it might be difficult, perhaps impossible, to define the distribution and character of surface charging and the three- dimensional relationship that charges (electrons, holes) have to one another. The hypothesis that we propose to test in microgravity (for dielectric materials) is that adhesion and cohesion of granular matter are mediated primarily by dipole forces that do not require the presence of a net charge; in fact, nominally electrically neutral materials should express adhesive and cohesive behavior when the neutrality results from a balance of positive and negative charge carriers. Moreover, the use of net charge alone as a measure of the electrical nature of grain-to-grain relationships within a granular mass may be misleading. We believe that the dipole forces arise from the presence of randomly-distributed positive and negative fixed charge carriers on grains that give rise to a resultant dipole moment. These dipole forces have long-range attraction. Random charges are created whenever there is triboelectrical activity of a granular mass, that is, whenever the grains experience contact/separation sequences or friction. Electrostatic forces are generally under-estimated for their role in causing agglomeration of dispersed grains in particulate clouds, or their role in affecting the internal frictional relationships in packed granular masses. We believe that electrostatic, in particular dipole-mediated processes, are pervasive and probably affect, at some level, everything from astrophysical-scale granular systems such as interstellar nebulae, protoplanetary dust and debris disks, planetary-scale systems such as debris palls from meteorite impact, volcanic eruptions, and aeolian dust storms, all the way to industrial-scale systems in mining, powder and grain processing, pharmaceuticals, and smoke-stack technologies. NASA must concern itself with the electrostatic behavior of dust and sand on Mars because of its potentially critical importance to human exploration. The motion and adhesion of martian surface materials will affect the design and performance of spacesuits, habitats, processing plants, solar panels, and any externally exposed equipment such as surface rovers or communication and weather stations. Additionally, the adhesion of dust and sand could greatly enhance contact with the potentially toxic components of the martian soil.

CHARGE MEASUREMENTS OF PARTICLES EXITING ELECTROSTATIC PRECIPITATORS

EPA Science Inventory

The report gives results of an investigation of particle charging in positive and negative corona discharge as a function of temperature from 38 to 343C in order to establish, especially at hot-side electrostatic precipitator (ESP) temperatures, the relative effectiveness of the ...

Continuum Electrostatics Approaches to Calculating pKas and Ems in Proteins

PubMed Central

Gunner, MR; Baker, Nathan A.

2017-01-01

Proteins change their charge state through protonation and redox reactions as well as through binding charged ligands. The free energy of these reactions are dominated by solvation and electrostatic energies and modulated by protein conformational relaxation in response to the ionization state changes. Although computational methods for calculating these interactions can provide very powerful tools for predicting protein charge states, they include several critical approximations of which users should be aware. This chapter discusses the strengths, weaknesses, and approximations of popular computational methods for predicting charge states and understanding their underlying electrostatic interactions. The goal of this chapter is to inform users about applications and potential caveats of these methods as well as outline directions for future theoretical and computational research. PMID:27497160

Space Durable Polyimide/Carbon Nanotube Composite Films for Electrostatic Charge Mitigation

NASA Technical Reports Server (NTRS)

Watson, Kent A.; Smith, Joseph G., Jr.; Connell, John W.

2003-01-01

Low color, space environmentally durable polymeric films with sufficient electrical conductivity to mitigate electrostatic charge (ESC) build-up have been under investigation as part of a materials development activity. These materials have potential applications on advanced spacecraft, particularly on large, deployable, ultra-light weight Gossamer spacecraft. The approach taken to impart sufficient electrical conductivity into the polymer film is based on the use of single walled carbon nanotubes (SWNT) as conductive additives. Earlier approaches investigated in our lab involved both an in-situ polymerization approach and addition of SWNT to an oligomer containing reactive end-groups as methods to improve SWNT dispersion. The work described herein is based on the spray coating of a SWNT/solvent dispersion onto the film surface. Two types of polyimides were investigated, one with reactive end groups that can lead to bond formation between the oligomer chain and the SWNT surface and those without reactive end-groups. Surface conductivities (measured as surface resistance) in the range sufficient for ESC mitigation were achieved with minimal effects on the mechanical, optical, thermo-optical properties of the film as compared to the other methods. The chemistry and physical properties of these nanocomposites will be discussed.

Relationship between ion pair geometries and electrostatic strengths in proteins.

PubMed Central

Kumar, Sandeep; Nussinov, Ruth

2002-01-01

The electrostatic free energy contribution of an ion pair in a protein depends on two factors, geometrical orientation of the side-chain charged groups with respect to each other and the structural context of the ion pair in the protein. Conformers in NMR ensembles enable studies of the relationship between geometry and electrostatic strengths of ion pairs, because the protein structural contexts are highly similar across different conformers. We have studied this relationship using a dataset of 22 unique ion pairs in 14 NMR conformer ensembles for 11 nonhomologous proteins. In different NMR conformers, the ion pairs are classified as salt bridges, nitrogen-oxygen (N-O) bridges and longer-range ion pairs on the basis of geometrical criteria. In salt bridges, centroids of the side-chain charged groups and at least a pair of side-chain nitrogen and oxygen atoms of the ion-pairing residues are within a 4 A distance. In N-O bridges, at least a pair of the side-chain nitrogen and oxygen atoms of the ion-pairing residues are within 4 A distance, but the distance between the side-chain charged group centroids is greater than 4 A. In the longer-range ion pairs, the side-chain charged group centroids as well as the side-chain nitrogen and oxygen atoms are more than 4 A apart. Continuum electrostatic calculations indicate that most of the ion pairs have stabilizing electrostatic contributions when their side-chain charged group centroids are within 5 A distance. Hence, most (approximately 92%) of the salt bridges and a majority (68%) of the N-O bridges are stabilizing. Most (approximately 89%) of the destabilizing ion pairs are the longer-range ion pairs. In the NMR conformer ensembles, the electrostatic interaction between side-chain charged groups of the ion-pairing residues is the strongest for salt bridges, considerably weaker for N-O bridges, and the weakest for longer-range ion pairs. These results suggest empirical rules for stabilizing electrostatic interactions in proteins. PMID:12202384

A fluorescent imaging technique for quantifying spray deposits on plant leaves

USDA-ARS?s Scientific Manuscript database

Because of the unique characteristics of electrostatically-charged sprays, use of traditional methods to quantify deposition from these sprays has been challenging. A new fluorescent imaging technique was developed to quantify spray deposits from electrostatically-charged sprays on natural plant lea...

The ‘non-Coulombic’ character of classical electrostatic interaction between charges near interfaces

NASA Astrophysics Data System (ADS)

Gabovich, A. M.; Voitenko, A. I.

2018-07-01

The textbook problem of classical electrostatics concerning the charge–charge interaction energy W in a two-layer system is revisited. In particular, the actual dependence of W on the horizontal distance L between the charges located at the same distance x from the interface is shown to substantially differ from the original Coulomb law due to image charges. The deviations are governed by the ratio L/x and the ratio between the dielectric constants of adjacent media. Thus, the dependence W(L) is never conventionally Coulombic (∼L ‑1) and may even be close to a dipole–dipole one (∼L ‑3). Although these results are implicitly contained in the well-known formulas, they are often overlooked while teaching electrostatics. The results are of interest not only from a purely academic viewpoint but are important for modern surface science, where the electrostatic contribution to the ion–ion interaction is often treated as Coulombic without any reservations.

Multipolar electrostatics.

PubMed

Cardamone, Salvatore; Hughes, Timothy J; Popelier, Paul L A

2014-06-14

Atomistic simulation of chemical systems is currently limited by the elementary description of electrostatics that atomic point-charges offer. Unfortunately, a model of one point-charge for each atom fails to capture the anisotropic nature of electronic features such as lone pairs or π-systems. Higher order electrostatic terms, such as those offered by a multipole moment expansion, naturally recover these important electronic features. The question remains as to why such a description has not yet been widely adopted by popular molecular mechanics force fields. There are two widely-held misconceptions about the more rigorous formalism of multipolar electrostatics: (1) Accuracy: the implementation of multipole moments, compared to point-charges, offers little to no advantage in terms of an accurate representation of a system's energetics, structure and dynamics. (2) Efficiency: atomistic simulation using multipole moments is computationally prohibitive compared to simulation using point-charges. Whilst the second of these may have found some basis when computational power was a limiting factor, the first has no theoretical grounding. In the current work, we disprove the two statements above and systematically demonstrate that multipole moments are not discredited by either. We hope that this perspective will help in catalysing the transition to more realistic electrostatic modelling, to be adopted by popular molecular simulation software.

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.

Electrostatic Inflation of Membrane Space Structures

NASA Astrophysics Data System (ADS)

Stiles, Laura A.

Membrane space structures provide a lightweight and cost effective alternative to traditional mechanical systems. The low-mass and high deployed-to-stored volume ratios allow for larger structures to be launched, expanding on-orbit science and technology capabilities. This research explores a novel method for deployment of membrane space structures using electrostatic pressure as the inflation mechanism. Applying electric charge to a layered gossamer structure provides an inflationary pressure due to the repulsive electrostatic forces between the charged layers. The electrostatic inflation of membrane structures (EIMS) concept is particularly applicable to non-precision structures such as sunshields or drag de-orbiting devices. This research addresses three fundamental topics: necessary conditions for EIMS in a vacuum, necessary conditions for EIMS in a plasma, and charging methods. Vacuum demonstrations show that less than 10 kiloVolts are required for electrostatic inflation of membrane structures in 1-g. On-orbit perturbation forces can be much smaller, suggesting feasible voltage requirements. Numerical simulation enables a relationship between required inflation pressure (to offset disturbances) and voltage. 100's of Volts are required for inflation in geosynchronous orbits (GEO) and a few kiloVolts in low Earth orbit (LEO). While GEO plasma has a small impact on the EIMS performance, Debye shielding at LEO reduces the electrostatic pressure. The classic Debye shielding prediction is far worse than actual shielding, raising the `effective' Debye length to the meter scale in LEO, suggesting feasibility for EIMS in LEO. Charged particle emission and remote charging methods are explored as inflation mechanisms. Secondary electron emission characteristics of EIMS materials were determined experimentally. Nonlinear fits to the Sternglass curve determined a maximum yield of 1.83 at 433 eV for Aluminized Kapton and a maximum yield of 1.78 at 511 eV for Aluminized Mylar. Remote charging was demonstrated to -500 V with a 5 keV electron beam. Charge emission power levels are below 1 Watt in GEO and from 10's of Watt to a kiloWatt in LEO.

Spiderweb deformation induced by electrostatically charged insects

PubMed Central

Ortega-Jimenez, Victor Manuel; Dudley, Robert

2013-01-01

Capture success of spider webs has been associated with their microstructure, ornamentation, and wind-induced vibrations. Indirect evidence suggests that statically charged objects can attract silk thread, but web deformations induced by charged insects have not yet been described. Here, we show under laboratory conditions that electrostatically charged honeybees, green bottle flies, fruit flies, aphids, and also water drops falling near webs of cross-spiders (Araneus diadematus) induce rapid thread deformation that enhances the likelihood of physical contact, and thus of prey capture. PMID:23828093

Electrostatic Charging of Lunar Dust by UV Photoelectric Emissions and Solar Wind Electrons

NASA Technical Reports Server (NTRS)

Abbas, Mian M.; Tankosic, Dragana; Spann, James f.; LeClair, Andre C.; Dube, Michael J.

2008-01-01

The ubiquitous presence of dust in the lunar environment with its high adhesive characteristics has been recognized to be a major safety issue that must be addressed in view of its hazardous effects on robotic and human exploration of the Moon. The reported observations of a horizon glow and streamers at the lunar terminator during the Apollo missions are attributed to the sunlight scattered by the levitated lunar dust. The lunar surface and the dust grains are predominantly charged positively by the incident UV solar radiation on the dayside and negatively by the solar wind electrons on the night-side. The charged dust grains are levitated and transported over long distances by the established electric fields. A quantitative understanding of the lunar dust phenomena requires development of global dust distribution models, based on an accurate knowledge of lunar dust charging properties. Currently available data of lunar dust charging is based on bulk materials, although it is well recognized that measurements on individual dust grains are expected to be substantially different from the bulk measurements. In this paper we present laboratory measurements of charging properties of Apollo 11 & 17 dust grains by UV photoelectric emissions and by electron impact. These measurements indicate substantial differences of both qualitative and quantitative nature between dust charging properties of individual micron/submicron sized dust grains and of bulk materials. In addition, there are no viable theoretical models available as yet for calculation of dust charging properties of individual dust grains for both photoelectric emissions and electron impact. It is thus of paramount importance to conduct comprehensive measurements for charging properties of individual dust grains in order to develop realistic models of dust processes in the lunar atmosphere, and address the hazardous issues of dust on lunar robotic and human missions.

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.

Arbitrary amplitude electrostatic wave propagation in a magnetized dense plasma containing helium ions and degenerate electrons

NASA Astrophysics Data System (ADS)

Mahmood, S.; Sadiq, Safeer; Haque, Q.; Ali, Munazza Z.

2016-06-01

The obliquely propagating arbitrary amplitude electrostatic wave is studied in a dense magnetized plasma having singly and doubly charged helium ions with nonrelativistic and ultrarelativistic degenerate electrons pressures. The Fermi temperature for ultrarelativistic degenerate electrons described by N. M. Vernet [(Cambridge University Press, Cambridge, 2007), p. 57] is used to define ion acoustic speed in ultra-dense plasmas. The pseudo-potential approach is used to solve the fully nonlinear set of dynamic equations for obliquely propagating electrostatic waves in a dense magnetized plasma containing helium ions. The upper and lower Mach number ranges for the existence of electrostatic solitons are found which depends on the obliqueness of the wave propagation with respect to applied magnetic field and charge number of the helium ions. It is found that only compressive (hump) soliton structures are formed in all the cases and only subsonic solitons are formed for a singly charged helium ions plasma case with nonrelativistic degenerate electrons. Both subsonic and supersonic soliton hump structures are formed for doubly charged helium ions with nonrelativistic degenerate electrons and ultrarelativistic degenerate electrons plasma case containing singly as well as doubly charged helium ions. The effect of propagation direction on the soliton amplitude and width of the electrostatic waves is also presented. The numerical plots are also shown for illustration using dense plasma parameters of a compact star (white dwarf) from literature.

Effect of the crystal chemistry on the hydration mechanism of swelling micas

NASA Astrophysics Data System (ADS)

Pavón, Esperanza; Alba, María D.; Castro, Miguel A.; Cota, A.; Osuna, Francisco J.; Pazos, M. Carolina

2017-11-01

Swelling and dehydration under minor changes in temperature and water vapor pressure is an important property that clays and clay minerals exhibit. In particular, their interlayer space, the solid-water interface and the layers' collapse and re-expansion have received much attention because it affects to the dynamical properties of interlayer cations and thus the transfer and fate of water and pollutants. In this contribution, the dehydration and rehydration mechanism of a swelling high-charge mica family is examined by in situ X-ray Diffraction. The effect of the aluminosilicate layer charge and the physicochemical properties of the interlayer cations on these processes are analyzed. The results showed that the dehydration temperature and the number of steps involved in this process are related to the layer charge of the silicate and the physicochemical properties of the interlayer cations. Moreover, the ability to adsorb water molecules in a confined space with high electric field by the interlayer cations does not only depend on their hydration enthalpy but also on the electrostatic parameters of these cations.

Coarse-graining, Electrostatics and pH effects in phospholipid systems

NASA Astrophysics Data System (ADS)

Travesset, Alex; Vangaveti, Sweta

2010-03-01

We introduce a minimal free energy describing the interaction of charged groups and counterions including both classical electrostatic and specific interactions. The predictions of the model are compared against the standard model for describing ions next to charged interfaces, consisting of Poisson-Boltzmann theory with additional constants describing ion binding, which are specific to the counterion and the interfacial charge (``chemical binding''). It is shown that the ``chemical'' model can be appropriately described by an underlying ``physical'' model over several decades in concentration, but the extracted binding constants are not uniquely defined, as they differ depending on the particular observable quantity being studied. It is also shown that electrostatic correlations for divalent (or higher valence) ions enhance the surface charge by increasing deprotonation, an effect not properly accounted within chemical models. The model is applied to the charged phospholipids phosphatidylserine, Phosphatidc acid and Phosphoinositides and implications for different biological processes are discussed.

Trapping effect of metal nanoparticle mono- and multilayer in the organic field-effect transistor

NASA Astrophysics Data System (ADS)

Lee, Keanchuan; Weis, Martin; Lin, Jack; Taguchi, Dai; Majková, Eva; Manaka, Takaaki; Iwamoto, Mitsumasa

2011-03-01

The effect of silver nanoparticles self-assembled monolayer (Ag NPs SAM) on charge transport in pentacene organic field-effect transistors (OFET) was investigated by both steady-state and transient-state methods, which are current-voltage measurements in steady-state and time-resolved microscopic (TRM) second harmonic generation (SHG) in transient-state, respectively. The analysis of electronic properties revealed that OFET with SAM exhibited significant charge trapping effect due to the space-charge field formed by immobile charges. Lower transient-state mobility was verified by the direct probing of carrier motion by TRM-SHG technique. It was shown that the trapping effect rises together with increase of SAM layers suggesting the presence of traps in the bulk of NP films. The model based on the electrostatic charge barrier is suggested to explain the phenomenon.

Continuum Electrostatics Approaches to Calculating pKas and Ems in Proteins.

PubMed

Gunner, M R; Baker, N A

2016-01-01

Proteins change their charge state through protonation and redox reactions as well as through binding charged ligands. The free energy of these reactions is dominated by solvation and electrostatic energies and modulated by protein conformational relaxation in response to the ionization state changes. Although computational methods for calculating these interactions can provide very powerful tools for predicting protein charge states, they include several critical approximations of which users should be aware. This chapter discusses the strengths, weaknesses, and approximations of popular computational methods for predicting charge states and understanding the underlying electrostatic interactions. The goal of this chapter is to inform users about applications and potential caveats of these methods as well as outline directions for future theoretical and computational research. © 2016 Elsevier Inc. All rights reserved.

Multipole-Based Force Fields from ab Initio Interaction Energies and the Need for Jointly Refitting All Intermolecular Parameters.

PubMed

Kramer, Christian; Gedeck, Peter; Meuwly, Markus

2013-03-12

Distributed atomic multipole (MTP) moments promise significant improvements over point charges (PCs) in molecular force fields, as they (a) more realistically reproduce the ab initio electrostatic potential (ESP) and (b) allow to capture anisotropic atomic properties such as lone pairs, conjugated systems, and σ holes. The present work focuses on the question of whether multipolar electrostatics instead of PCs in standard force fields leads to quantitative improvements over point charges in reproducing intermolecular interactions. To this end, the interaction energies of two model systems, benzonitrile (BZN) and formamide (FAM) homodimers, are characterized over a wide range of dimer conformations. It is found that although with MTPs the monomer ab initio ESP can be captured better by about an order of magnitude compared to point charges (PCs), this does not directly translate into better describing ab initio interaction energies compared to PCs. Neither ESP-fitted MTPs nor refitted Lennard-Jones (LJ) parameters alone demonstrate a clear superiority of atomic MTPs. We show that only if both electrostatic and LJ parameters are jointly optimized in standard, nonpolarizable force fields, atomic are MTPs clearly beneficial for reproducing ab initio dimerization energies. After an exhaustive exponent scan, we find that for both BZN and FAM, atomic MTPs and a 9-6 LJ potential can reproduce ab initio interaction energies with ∼30% (RMSD 0.13 vs 0.18 kcal/mol) less error than point charges (PCs) and a 12-6 LJ potential. We also find that the improvement due to using MTPs with a 9-6 LJ potential is considerably more pronounced than with a 12-6 LJ potential (≈ 10%; RMSD 0.19 versus 0.21 kcal/mol).

Protein adsorption onto CF(3)-terminated oligo(ethylene glycol) containing self-assembled monolayers (SAMs): the influence of ionic strength and electrostatic forces.

PubMed

Bonnet, Nelly; O'Hagan, David; Hähner, Georg

2010-05-07

Oligo(ethylene glycol) (OEG) containing self-assembled monolayers (SAMs) on gold are known for their protein resistant properties. The underlying molecular mechanisms and the contributions of the interactions involved, however, are still not completely understood. It is known that electrostatic, van der Waals, hydrophobic, and hydration forces all play a role in the interaction between proteins and surfaces, but it is difficult to study their influence separately and to quantify their contributions. In the present study we investigate five different OEG containing SAMs and the influence of the ionic strength and the electrostatic component on the amount of a negatively charged protein (fibrinogen) that adsorbs onto them. Atomic force microscopy (AFM) was employed to record force-distance curves with hydrophobic probes depending on the ion concentration, and the amount of the protein that adsorbs relative to a hydrophobic surface was quantified using ellipsometry. The findings suggest that electrostatic forces can create a very low energy barrier thus only slightly decreasing the number of negatively charged proteins in solution with sufficient energy to approach the surface closely, and have a rather small influence on the amount that adsorbs. The films we investigated were not protein resistant. This supports other studies, reporting that a strong short-range repulsion as for example caused by hydration forces is required to make these films resistant to the non-specific adsorption of proteins.

Positive zeta potential of a negatively charged semi-permeable plasma membrane

NASA Astrophysics Data System (ADS)

Sinha, Shayandev; Jing, Haoyuan; Das, Siddhartha

2017-08-01

The negative charge of the plasma membrane (PM) severely affects the nature of moieties that may enter or leave the cells and controls a large number of ion-interaction-mediated intracellular and extracellular events. In this letter, we report our discovery of a most fascinating scenario, where one interface (e.g., membrane-cytosol interface) of the negatively charged PM shows a positive surface (or ζ) potential, while the other interface (e.g., membrane-electrolyte interface) still shows a negative ζ potential. Therefore, we encounter a completely unexpected situation where an interface (e.g., membrane-cytosol interface) that has a negative surface charge density demonstrates a positive ζ potential. We establish that the attainment of such a property by the membrane can be ascribed to an interplay of the nature of the membrane semi-permeability and the electrostatics of the electric double layer established on either side of the charged membrane. We anticipate that such a membrane property can lead to such capabilities of the cell (in terms of accepting or releasing certain kinds of moieties as well regulating cellular signaling) that was hitherto inconceivable.

The effects of ion adsorption on the potential of zero charge and the differential capacitance of charged aqueous interfaces

NASA Astrophysics Data System (ADS)

Uematsu, Yuki; Netz, Roland R.; Bonthuis, Douwe Jan

2018-02-01

Using a box profile approximation for the non-electrostatic surface adsorption potentials of anions and cations, we calculate the differential capacitance of aqueous electrolyte interfaces from a numerical solution of the Poisson-Boltzmann equation, including steric interactions between the ions and an inhomogeneous dielectric profile. Preferential adsorption of the positive (negative) ion shifts the minimum of the differential capacitance to positive (negative) surface potential values. The trends are similar for the potential of zero charge; however, the potential of zero charge does not correspond to the minimum of the differential capacitance in the case of asymmetric ion adsorption, contrary to the assumption commonly used to determine the potential of zero charge. Our model can be used to obtain more accurate estimates of ion adsorption properties from differential capacitance or electrocapillary measurements. Asymmetric ion adsorption also affects the relative heights of the characteristic maxima in the differential capacitance curves as a function of the surface potential, but even for strong adsorption potentials the effect is small, making it difficult to reliably determine the adsorption properties from the peak heights.

Extending the Diffuse Layer Model of Surface Acidity Constant Behavior: IV. Diffuse Layer Charge/Potential Relationships

EPA Science Inventory

Most current electrostatic surface complexation models describing ionic binding at the particle/water interface rely on the use of Poisson - Boltzmann (PB) theory for relating diffuse layer charge densities to diffuse layer electrostatic potentials. PB theory is known to contain ...

The sliding-helix voltage sensor

PubMed Central

Peyser, Alexander; Nonner, Wolfgang

2012-01-01

The voltage sensor (VS) domain of voltage-gated ion channels underlies electrical excitability of living cells. We simulate a mesoscale model of the VS domain to determine the functional consequences of some of its physical elements. Our mesoscale model is based on VS charges, linear dielectrics and whole-body motion, applied to an S4 ‘sliding helix’. The electrostatics under voltage-clamped boundary conditions are solved consistently using a boundary element method. Based on electrostatic configurational energy, statistical-mechanical expectations of the experimentally observable relation between displaced charge and membrane voltage are predicted. Consequences of the model are investigated for variations of: S4 configuration (α- and 310-helical), countercharge alignment with S4 charges, protein polarizability, geometry of the gating canal, screening of S4 charges by the baths, and fixed charges located at the bath interfaces. The sliding helix VS domain has an inherent electrostatic stability in the explored parameter space: countercharges present in the region of weak dielectric always retain an equivalent S4 charge in that region but allow sliding movements displacing 3 to 4 e0. That movement is sensitive to small energy variations (< 2kT) along the path dependent on a number of electrostatic parameters tested in our simulations. These simulations show how the slope of the relation between displaced charge and voltage could be tuned in a channel. PMID:22907204

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

Obtaining electrostatically bound CdS-SiO2 aggregates from electrophoretic concentrates of CdS nanoparticles

NASA Astrophysics Data System (ADS)

Bulavchenko, A. I.; Sap'yanik, A. A.; Demidova, M. G.; Rakhmanova, M. I.; Popovetskii, P. S.

2015-05-01

Nonaqueous electrophoresis reveals that the electrokinetic potential of CdS nanoparticles increases slightly (85-120 mV) along with the concentration (0-5 × 10-3 M) of sodium bis(2-ethylhexyl) sulfosuccinate (AOT) in n-decane, while negatively charged SiO2 particles acquire positive charge (switching from -75 up to +135 mV). The energies of interparticle interactions in CdS-CdS and CdS-SiO2 systems are calculated from these parameters and the literature values of the Hamaker constants according to the Deryaguin-Landau-Verwey-Overbeek (DLVO) theory. It is concluded that the presence of a minimum (2.5 k B T) on the potential dependences of the CdS-SiO2 system indicates the formation of CdS-SiO2 aggregates electrostatically bound by heterocoagulation at low concentrations of AOT. The luminescent properties of the obtained ultrafine CdS-SiO2 powders depend on the CdS content.

Effect of pH and leucine concentration on aerosolization properties of carrier-free formulations of levofloxacin.

PubMed

Barazesh, Ahmadreza; Gilani, Kambiz; Rouini, Mohammadreza; Barghi, Mohammad Ali

2018-06-15

The aim of this study was to evaluate the effect of leucine at different pH values preferred for inhalation on particle characteristics and aerosolization performance of spray dried carrier-free formulations of levofloxacin. A full factorial design was applied to optimize the formulation containing levofloxacin with or without leucine in different pH values and the optimum condition was determined. Particle size and morphology, crystallinity state, electrostatic charge and surface composition of the particles were determined. Aerodynamic properties of the powders were also assessed by an Andersen cascade impactor after aerosolization through an Aerolizer® at an air flow rate of 60 L/min. The pH of initial solution affected various physical properties of the drug containing particles and hence their in vitro deposition. The profound effect of pH was on water content, electrostatic charge and surface composition of the particles. The negative effect of water content on in vitro deposition of the drug was covered by preferred surface accumulation of leucine at pH 6. Optimum formulation which obtained by co-spray drying of the drug with 21.79% leucine at pH 5.98 presented a fine particle fraction equal to 54.38. In conclusion, changing pH of the initial solution influenced the effect of leucine on aerosolization of levofloxacine spray dried particles by modification of their physical properties. Copyright © 2018 Elsevier B.V. All rights reserved.

Maximum Frictional Charge Generation on Polymer Surfaces

NASA Astrophysics Data System (ADS)

Calle, Carlos; Groop, Ellen; Mantovani, James; Buehler, Martin

2001-03-01

The maximum amount of charge that a given surface area can hold is limited by the surrounding environmental conditions such as the atmospheric composition, pressure, humidity, and temperature. Above this charge density limit, the surface will discharge to the atmosphere or to a nearby conductive surface that is at a different electric potential. We have performed experiments using the MECA Electrometer, a flight instrument developed jointly by the Jet Propulsion Laboratory and NASA Kennedy Space Center to study the electrostatic properties of the Martian soil. The electrometer contains five types of polymers: fiberglass/epoxy, polycarbonate (Lexan), polytetraflouroethylene (Teflon), Rulon J, and polymethylmethacrylate (PMMA, Lucite). We repeatedly rubbed the polymers with another material until each polymer's charge saturation was determined. We will discuss the correlation of our data with the triboelectric series.

Child-Langmuir flow in a planar diode filled with charged dust impurities

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

Tang Xiaoyan; Institut fuer Theoretische Physik IV, Fakultaet fuer Physik und Astronomie, Ruhr-Universitaet Bochum, D-44870 Bochum; Shukla, Padma Kant

The Child-Langmuir (CL) flow in a planar diode in the presence of stationary charged dust particles is studied. The limiting electron current density and other diode properties, such as the electrostatic potential, the electron flow speed, and the electron number density, are calculated analytically. A comparison of the results with the case without dust impurities reveals that the diode parameters mentioned above decrease with the increase of the dust charge density. Furthermore, it is found that the classical scaling of D{sup -2} (the gap spacing D) for the CL current density remains exactly valid, while the scaling of V{sup 3/2}more » (the applied gap voltage V) can be a good approximation for low applied gap voltage and for low dust charge density.« less

Transparent and Electrically Conductive Carbon Nanotube-Polymer Nanocomposite Materials for Electrostatic Charge Dissipation

NASA Technical Reports Server (NTRS)

Dervishi, E.; Biris, A. S.; Biris, A. R.; Lupu, D.; Trigwell, S.; Miller, D. W.; Schmitt, T.; Buzatu, D. A.; Wilkes, J. G.

2006-01-01

In recent years, nanocomposite materials have been extensively studied because of their superior electrical, magnetic, and optical properties and large number of possible applications that range from nano-electronics, specialty coatings, electromagnetic shielding, and drug delivery. The aim of the present work is to study the electrical and optical properties of carbon nanotube(CNT)-polymer nanocomposite materials for electrostatic charge dissipation. Single and multi-wall carbon nanotubes were grown by catalytic chemical vapor deposition (CCVD) on metal/metal oxide catalytic systems using acetylene or other hydrocarbon feedstocks. After the purification process, in which amorphous carbon and non-carbon impurities were removed, the nanotubes were functionalized with carboxylic acid groups in order to achieve a good dispersion in water and various other solvents. The carbon nanostructures were analyzed, both before and after functionalization by several analytical techniques, including microscopy, Raman spectroscopy, and X-Ray photoelectron spectroscopy. Solvent dispersed nanotubes were mixed (1 to 7 wt %) into acrylic polymers by sonication and allowed to dry into 25 micron thick films. The electrical and optical properties of the films were analyzed as a function of the nanotubes' concentration. A reduction in electrical resistivity, up to six orders of magnitude, was measured as the nanotubes' concentration in the polymeric films increased, while optical transparency remained 85 % or higher relative to acrylic films without nanotubes.

Dispersion equation for electrostatic ion cyclotron instability under the effect of ionization in a dusty plasma

NASA Astrophysics Data System (ADS)

Singh, Sukhmander

2018-05-01

In the present paper we derive the plasma dispersion equation under the effect of ionization rate in a dust plasma to investigate the electrostatic ion cyclotron instability, where dust charge fluctuation is absent. It has one of the lowest threshold drift velocities among all the current-driven instabilities in isothermal plasma. The Electrostatic ion cyclotron instability in a dusty plasma containing electrons, light ions, and massive negatively charged dust grains which can be investigated both experimentally and theoretically.

Microgravity Experiments to Evaluate Electrostatic Forces in Controlling Cohesion and Adhesion of Granular Materials

NASA Technical Reports Server (NTRS)

Marshall, J.; Weislogel, M.; Jacobson, T.

1999-01-01

The bulk behavior of dispersed, fluidized, or undispersed stationary granular systems cannot be fully understood in terms of adhesive/cohesive properties without understanding the role of electrostatic forces acting at the level of the grains themselves. When grains adhere to a surface, or come in contact with one another in a stationary bulk mass, it is difficult to measure the forces acting on the grains, and the forces themselves that induced the cohesion and adhesion are changed. Even if a single grain were to be scrutinized in the laboratory, it might be difficult, perhaps impossible, to define the distribution and character of surface charging and the three-dimensional relationship that charges (electrons, holes) have to one another. The hypothesis that we propose to test in microgravity (for dielectric materials) is that adhesion and cohesion of granular matter are mediated primarily by dipole forces that do not require the presence of a net charge; in fact, nominally electrically neutral materials should express adhesive and cohesive behavior when the neutrality results from a balance of positive and negative charge carriers. Moreover, the use of net charge alone as a measure of the electrical nature of grain-to-grain relationships within a granular mass may be misleading. We believe that the dipole forces arise from the presence of randomly-distributed positive and negative fixed charge carriers on grains that give rise to a resultant dipole moment. These dipole forces have long-range attraction. Random charges are created whenever there is triboelectrical activity of a granular mass, that is, whenever the grains experience contact/separation sequences or friction.

Electrostatic interactions play an essential role in the binding of oleic acid with α-lactalbumin in the HAMLET-like complex: a study using charge-specific chemical modifications.

PubMed

Xie, Yongjing; Min, Soyoung; Harte, Níal P; Kirk, Hannah; O'Brien, John E; Voorheis, H Paul; Svanborg, Catharina; Hun Mok, K

2013-01-01

Human α-lactalbumin made lethal to tumor cells (HAMLET) and its analogs are partially unfolded protein-oleic acid (OA) complexes that exhibit selective tumoricidal activity normally absent in the native protein itself. To understand the nature of the interaction between protein and OA moieties, charge-specific chemical modifications of lysine side chains involving citraconylation, acetylation, and guanidination were employed and the biophysical and biological properties were probed. Upon converting the original positively-charged lysine residues to negatively-charged citraconyl or neutral acetyl groups, the binding of OA to protein was eliminated, as were any cytotoxic activities towards osteosarcoma cells. Retention of the positive charges by converting lysine residues to homoarginine groups (guanidination); however, yielded unchanged binding of OA to protein and identical tumoricidal activity to that displayed by the wild-type α-lactalbumin-oleic acid complex. With the addition of OA, the wild-type and guanidinated α-lactalbumin proteins underwent substantial conformational changes, such as partial unfolding, loss of tertiary structure, but retention of secondary structure. In contrast, no significant conformational changes were observed in the citraconylated and acetylated α-lactalbumins, most likely because of the absence of OA binding. These results suggest that electrostatic interactions between the positively-charged basic groups on α-lactalbumin and the negatively-charged carboxylate groups on OA molecules play an essential role in the binding of OA to α-lactalbumin and that these interactions appear to be as important as hydrophobic interactions. Copyright © 2012 Wiley Periodicals, Inc.

Charge Shielding of PIP2 by Cations Regulates Enzyme Activity of Phospholipase C

PubMed Central

Seo, Jong Bae; Jung, Seung-Ryoung; Huang, Weigang; Zhang, Qisheng; Koh, Duk-Su

2015-01-01

Hydrolysis of phosphatidylinositol 4,5-bisphosphate (PIP2) of the plasma membrane by phospholipase C (PLC) generates two critical second messengers, inositol-1,4,5-trisphosphate and diacylglycerol. For the enzymatic reaction, PIP2 binds to positively charged amino acids in the pleckstrin homology domain of PLC. Here we tested the hypothesis that positively charged divalent and multivalent cations accumulate around the negatively charged PIP2, a process called electrostatic charge shielding, and therefore inhibit electrostatic PIP2-PLC interaction. This charge shielding of PIP2 was measured quantitatively with an in vitro enzyme assay using WH-15, a PIP2 analog, and various recombinant PLC proteins (β1, γ1, and δ1). Reduction of PLC activity by divalent cations, polyamines, and neomycin was well described by a theoretical model considering accumulation of cations around PIP2 via their electrostatic interaction and chemical binding. Finally, the charge shielding of PIP2 was also observed in live cells. Perfusion of the cations into cells via patch clamp pipette reduced PIP2 hydrolysis by PLC as triggered by M1 muscarinic receptors with a potency order of Mg2+ < spermine4+ < neomycin6+. Accumulation of divalent cations into cells through divalent-permeable TRPM7 channel had the same effect. Altogether our results suggest that Mg2+ and polyamines modulate the activity of PLCs by controlling the amount of free PIP2 available for the enzymes and that highly charged biomolecules can be inactivated by counterions electrostatically. PMID:26658739

Charge Shielding of PIP2 by Cations Regulates Enzyme Activity of Phospholipase C.

PubMed

Seo, Jong Bae; Jung, Seung-Ryoung; Huang, Weigang; Zhang, Qisheng; Koh, Duk-Su

2015-01-01

Hydrolysis of phosphatidylinositol 4,5-bisphosphate (PIP2) of the plasma membrane by phospholipase C (PLC) generates two critical second messengers, inositol-1,4,5-trisphosphate and diacylglycerol. For the enzymatic reaction, PIP2 binds to positively charged amino acids in the pleckstrin homology domain of PLC. Here we tested the hypothesis that positively charged divalent and multivalent cations accumulate around the negatively charged PIP2, a process called electrostatic charge shielding, and therefore inhibit electrostatic PIP2-PLC interaction. This charge shielding of PIP2 was measured quantitatively with an in vitro enzyme assay using WH-15, a PIP2 analog, and various recombinant PLC proteins (β1, γ1, and δ1). Reduction of PLC activity by divalent cations, polyamines, and neomycin was well described by a theoretical model considering accumulation of cations around PIP2 via their electrostatic interaction and chemical binding. Finally, the charge shielding of PIP2 was also observed in live cells. Perfusion of the cations into cells via patch clamp pipette reduced PIP2 hydrolysis by PLC as triggered by M1 muscarinic receptors with a potency order of Mg2+ < spermine4+ < neomycin6+. Accumulation of divalent cations into cells through divalent-permeable TRPM7 channel had the same effect. Altogether our results suggest that Mg2+ and polyamines modulate the activity of PLCs by controlling the amount of free PIP2 available for the enzymes and that highly charged biomolecules can be inactivated by counterions electrostatically.

Electron beam injection during active experiments. I - Electromagnetic wave emissions

NASA Technical Reports Server (NTRS)

Winglee, R. M.; Kellogg, P. J.

1990-01-01

The wave emissions produced in Echo 7 experiment by active injections of electron beams were investigated to determine the properties of the electromagnetic and electrostatic fields for both the field-aligned and cross-field injection in such experiments and to evaluate the sources of free energy and relative efficiencies for the generation of the VLF and HF emissions. It is shown that, for typical beam energies in active experiments, electromagnetic effects do not substantially change the bulk properties of the beam, spacecraft charging, and plasma particle acceleration. Through simulations, beam-generated whistlers; fundamental z-mode and harmonic x-mode radiation; and electrostatic electron-cyclotron, upper-hybrid, Langmuir, and lower-hybrid waves were identified. The characteristics of the observed wave spectra were found to be sensitive to both the ratio of the electron plasma frequency to the cyclotron frequency and the angle of injection relative to the magnetic field.

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

Multi-sensor electrometer

NASA Technical Reports Server (NTRS)

Gompf, Raymond (Inventor); Buehler, Martin C. (Inventor)

2003-01-01

An array of triboelectric sensors is used for testing the electrostatic properties of a remote environment. The sensors may be mounted in the heel of a robot arm scoop. To determine the triboelectric properties of a planet surface, the robot arm scoop may be rubbed on the soil of the planet and the triboelectrically developed charge measured. By having an array of sensors, different insulating materials may be measured simultaneously. The insulating materials may be selected so their triboelectric properties cover a desired range. By mounting the sensor on a robot arm scoop, the measurements can be obtained during an unmanned mission.

A 2 × 2 quantum dot array with controllable inter-dot tunnel couplings

NASA Astrophysics Data System (ADS)

Mukhopadhyay, Uditendu; Dehollain, Juan Pablo; Reichl, Christian; Wegscheider, Werner; Vandersypen, Lieven M. K.

2018-04-01

The interaction between electrons in arrays of electrostatically defined quantum dots is naturally described by a Fermi-Hubbard Hamiltonian. Moreover, the high degree of tunability of these systems makes them a powerful platform to simulate different regimes of the Hubbard model. However, most quantum dot array implementations have been limited to one-dimensional linear arrays. In this letter, we present a square lattice unit cell of 2 × 2 quantum dots defined electrostatically in an AlGaAs/GaAs heterostructure using a double-layer gate technique. We probe the properties of the array using nearby quantum dots operated as charge sensors. We show that we can deterministically and dynamically control the charge occupation in each quantum dot in the single- to few-electron regime. Additionally, we achieve simultaneous individual control of the nearest-neighbor tunnel couplings over a range of 0-40 μeV. Finally, we demonstrate fast (˜1 μs) single-shot readout of the spin state of electrons in the dots through spin-to-charge conversion via Pauli spin blockade. These advances pave the way for analog quantum simulations in two dimensions, not previously accessible in quantum dot systems.

A molecular model of proteoglycan-associated electrostatic forces in cartilage mechanics.

PubMed

Buschmann, M D; Grodzinsky, A J

1995-05-01

Measured values of the swelling pressure of charged proteoglycans (PG) in solution (Williams RPW, and Comper WD; Biophysical Chemistry 36:223, 1990) and the ionic strength dependence of the equilibrium modulus of PG-rich articular cartilage (Eisenberg SR, and Grodzinsky AJ; J Orthop Res 3: 148, 1985) are compared to the predictions of two models. Each model is a representation of electrostatic forces arising from charge present on spatially fixed macromolecules and spatially mobile micro-ions. The first is a macroscopic continuum model based on Donnan equilibrium that includes no molecular-level structure and assumes that the electrical potential is spatially invariant within the polyelectrolyte medium (i.e. zero electric field). The second model is based on a microstructural, molecular-level solution of the Poisson-Boltzmann (PB) equation within a unit cell containing a charged glycosaminoglycan (GAG) molecule and its surrounding atmosphere of mobile ions. This latter approach accounts for the space-varying electrical potential and electrical field between the GAG constituents of the PG. In computations involving no adjustable parameters, the PB-cell model agrees with the measured pressure of PG solutions to within experimental error (10%), whereas the ideal Donnan model overestimates the pressure by up to 3-fold. In computations involving one adjustable parameter for each model, the PB-cell model predicts the ionic strength dependence of the equilibrium modulus of articular cartilage. Near physiological ionic strength, the Donnan model overpredicts the modulus data by 2-fold, but the two models coincide for low ionic strengths (C0 < 0.025M) where the spatially invariant Donnan potential is a closer approximation to the PB potential distribution. The PB-cell model result indicates that electrostatic forces between adjacent GAGs predominate in determining the swelling pressure of PG in the concentration range found in articular cartilage (20-80 mg/ml). The PB-cell model is also consistent with data (Eisenberg and Grodzinsky, 1985, Lai WM, Hou JS, and Mow VC; J Biomech Eng 113: 245, 1991) showing that these electrostatic forces account for approximately 1/2 (290kPa) the equilibrium modulus of cartilage at physiological ionic strength while absolute swelling pressures may be as low as approximately 25-100kPa. This important property of electrostatic repulsion between GAGs that are highly charged but spaced a few Debye lengths apart allows cartilage to resist compression (high modulus) without generating excessive intratissue swelling pressures.

On the role of electrostatics in protein-protein interactions

NASA Astrophysics Data System (ADS)

Zhang, Zhe; Witham, Shawn; Alexov, Emil

2011-06-01

The role of electrostatics in protein-protein interactions and binding is reviewed in this paper. A brief outline of the computational modeling, in the framework of continuum electrostatics, is presented and the basic electrostatic effects occurring upon the formation of the complex are discussed. The effect of the salt concentration and pH of the water phase on protein-protein binding free energy is demonstrated which indicates that the increase of the salt concentration tends to weaken the binding, an observation that is attributed to the optimization of the charge-charge interactions across the interface. It is pointed out that the pH-optimum (pH of optimal binding affinity) varies among the protein-protein complexes, and perhaps is a result of their adaptation to particular subcellular compartments. The similarities and differences between hetero- and homo-complexes are outlined and discussed with respect to the binding mode and charge complementarity.

On the role of electrostatics on protein-protein interactions

PubMed Central

Zhang, Zhe; Witham, Shawn; Alexov, Emil

2011-01-01

The role of electrostatics on protein-protein interactions and binding is reviewed in this article. A brief outline of the computational modeling, in the framework of continuum electrostatics, is presented and basic electrostatic effects occurring upon the formation of the complex are discussed. The role of the salt concentration and pH of the water phase on protein-protein binding free energy is demonstrated and indicates that the increase of the salt concentration tends to weaken the binding, an observation that is attributed to the optimization of the charge-charge interactions across the interface. It is pointed out that the pH-optimum (pH of optimal binding affinity) varies among the protein-protein complexes, and perhaps is a result of their adaptation to particular subcellular compartment. At the end, the similarities and differences between hetero- and homo-complexes are outlined and discussed with respect to the binding mode and charge complementarity. PMID:21572182

Electrostatics at the nanoscale.

PubMed

Walker, David A; Kowalczyk, Bartlomiej; de la Cruz, Monica Olvera; Grzybowski, Bartosz A

2011-04-01

Electrostatic forces are amongst the most versatile interactions to mediate the assembly of nanostructured materials. Depending on experimental conditions, these forces can be long- or short-ranged, can be either attractive or repulsive, and their directionality can be controlled by the shapes of the charged nano-objects. This Review is intended to serve as a primer for experimentalists curious about the fundamentals of nanoscale electrostatics and for theorists wishing to learn about recent experimental advances in the field. Accordingly, the first portion introduces the theoretical models of electrostatic double layers and derives electrostatic interaction potentials applicable to particles of different sizes and/or shapes and under different experimental conditions. This discussion is followed by the review of the key experimental systems in which electrostatic interactions are operative. Examples include electroactive and "switchable" nanoparticles, mixtures of charged nanoparticles, nanoparticle chains, sheets, coatings, crystals, and crystals-within-crystals. Applications of these and other structures in chemical sensing and amplification are also illustrated.

Direct measurement of electrostatic fields using single Teflon nanoparticle attached to AFM tip

PubMed Central

2013-01-01

Abstract A single 210-nm Teflon nanoparticle (sTNP) was attached to the vertex of a silicon nitride (Si3N4) atomic force microscope tip and charged via contact electrification. The charged sTNP can then be considered a point charge and used to measure the electrostatic field adjacent to a parallel plate condenser using 30-nm gold/20-nm titanium as electrodes. This technique can provide a measurement resolution of 250/100 nm along the X- and Z-axes, and the minimum electrostatic force can be measured within 50 pN. PACS 07.79.Lh, 81.16.-c, 84.37. + q PMID:24314111

Size-controlled and redox-responsive supramolecular nanoparticles

PubMed Central

2015-01-01

Summary Control over the assembly and disassembly of nanoparticles is pivotal for their use as drug delivery vehicles. Here, we aim to form supramolecular nanoparticles (SNPs) by combining advantages of the reversible assembly properties of SNPs using host–guest interactions and of a stimulus-responsive moiety. The SNPs are composed of a core of positively charged poly(ethylene imine) grafted with β-cyclodextrin (CD) and a positively charged ferrocene (Fc)-terminated poly(amidoamine) dendrimer, with a monovalent stabilizer at the surface. Fc was chosen for its loss of CD-binding properties when oxidizing it to the ferrocenium cation. The ionic strength was shown to play an important role in controlling the aggregate growth. The attractive supramolecular and repulsive electrostatic interactions constitute a balance of forces in this system at low ionic strengths. At higher ionic strengths, the increased charge screening led to a loss of electrostatic repulsion and therefore to faster aggregate growth. A Job plot showed that a 1:1 stoichiometry of host and guest moieties gave the most efficient aggregate growth. Different stabilizers were used to find the optimal stopper to limit the growth. A weaker guest moiety was shown to be less efficient in stabilizing the SNPs. Also steric repulsion is important for achieving SNP stability. SNPs of controlled particle size and good stability (up to seven days) were prepared by fine-tuning the ratio of multivalent and monovalent interactions. Finally, reversibility of the SNPs was confirmed by oxidizing the Fc guest moieties in the core of the SNPs. PMID:26733345

Explosion safety in industrial electrostatics

NASA Astrophysics Data System (ADS)

Szabó, S. V.; Kiss, I.; Berta, I.

2011-01-01

Complicated industrial systems are often endangered by electrostatic hazards, both from atmospheric (lightning phenomenon, primary and secondary lightning protection) and industrial (technological problems caused by static charging and fire and explosion hazards.) According to the classical approach protective methods have to be used in order to remove electrostatic charging and to avoid damages, however no attempt to compute the risk before and after applying the protective method is made, relying instead on well-educated and practiced expertise. The Budapest School of Electrostatics - in close cooperation with industrial partners - develops new suitable solutions for probability based decision support (Static Control Up-to-date Technology, SCOUT) using soft computing methods. This new approach can be used to assess and audit existing systems and - using the predictive power of the models - to design and plan activities in industrial electrostatics.

“Capacitive Sensor” to Measure Flow Electrification and Prevent Electrostatic Hazards

PubMed Central

Paillat, Thierry; Touchard, Gerard; Bertrand, Yves

2012-01-01

At a solid/liquid interface, physico-chemical phenomena occur that lead to the separation of electrical charges, establishing a zone called electrical double layer. The convection of one part of these charges by the liquid flow is the cause of the flow electrification phenomenon which is suspected of being responsible of incidents in the industry. The P' Institute of Poitiers University and CNRS has developed an original sensor called “capacitive sensor” that allows the characterization of the mechanisms involved in the generation, accumulation and transfer of charges. As an example, this sensor included in the design of high power transformers, could easily show the evolution of electrostatic charge generation developed during the operating time of the transformer and, therefore, point out the operations leading to electrostatic hazards and, then, monitor the transformer to prevent such risks. PMID:23202162

Noncharged and Charged Monodendronised Perylene Bisimides as Highly Fluorescent Labels and their Bioconjugates.

PubMed

Huth, Katharina; Heek, Timm; Achazi, Katharina; Kühne, Christian; Urner, Leonhard H; Pagel, Kevin; Dernedde, Jens; Haag, Rainer

2017-04-06

A series of water-soluble, hydroxylated and sulphated, polyglycerol (PG) dendronised, monofunctional perylene bisimides (PBIs) were synthesised in three generations. Their photophysical properties were determined by absorption and emission spectroscopy and their suitability as potential biolabels examined by biological in vitro studies after bioconjugation. It could be shown that the photophysical properties of the PBI labels can be improved by increasing the sterical demand and ionic charge of the attached dendron. Thereby, charged labels show superior suppression of aggregation over charge neutral labels owing to electrostatic repulsion forces on the PG-dendron. The ionic charges also enabled a reduction in dendron generation while retaining the labels' outstanding fluorescence quantum yields (FQYs) up to 100 %. These core-unsubstituted perylene derivatives were successfully applied as fluorescent labels upon bioconjugation to the therapeutic antibody cetuximab. The dye-antibody conjugates showed a strongly enhanced aggregation tendency compared to the corresponding free dyes. Biological evaluation by receptor-binding, cellular uptake, and cytotoxicity studies revealed that labelling did not affect the antibody's function, which renders the noncharged and charged dendronised PBIs suitable candidates as fluorescent labels in biological imaging. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Arbitrary amplitude electrostatic wave propagation in a magnetized dense plasma containing helium ions and degenerate electrons

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

Mahmood, S., E-mail: shahzadm100@gmail.com; Sadiq, Safeer; Haque, Q.

2016-06-15

The obliquely propagating arbitrary amplitude electrostatic wave is studied in a dense magnetized plasma having singly and doubly charged helium ions with nonrelativistic and ultrarelativistic degenerate electrons pressures. The Fermi temperature for ultrarelativistic degenerate electrons described by N. M. Vernet [(Cambridge University Press, Cambridge, 2007), p. 57] is used to define ion acoustic speed in ultra-dense plasmas. The pseudo-potential approach is used to solve the fully nonlinear set of dynamic equations for obliquely propagating electrostatic waves in a dense magnetized plasma containing helium ions. The upper and lower Mach number ranges for the existence of electrostatic solitons are found whichmore » depends on the obliqueness of the wave propagation with respect to applied magnetic field and charge number of the helium ions. It is found that only compressive (hump) soliton structures are formed in all the cases and only subsonic solitons are formed for a singly charged helium ions plasma case with nonrelativistic degenerate electrons. Both subsonic and supersonic soliton hump structures are formed for doubly charged helium ions with nonrelativistic degenerate electrons and ultrarelativistic degenerate electrons plasma case containing singly as well as doubly charged helium ions. The effect of propagation direction on the soliton amplitude and width of the electrostatic waves is also presented. The numerical plots are also shown for illustration using dense plasma parameters of a compact star (white dwarf) from literature.« less

Accurate Solution of Multi-Region Continuum Biomolecule Electrostatic Problems Using the Linearized Poisson-Boltzmann Equation with Curved Boundary Elements

PubMed Central

Altman, Michael D.; Bardhan, Jaydeep P.; White, Jacob K.; Tidor, Bruce

2009-01-01

We present a boundary-element method (BEM) implementation for accurately solving problems in biomolecular electrostatics using the linearized Poisson–Boltzmann equation. Motivating this implementation is the desire to create a solver capable of precisely describing the geometries and topologies prevalent in continuum models of biological molecules. This implementation is enabled by the synthesis of four technologies developed or implemented specifically for this work. First, molecular and accessible surfaces used to describe dielectric and ion-exclusion boundaries were discretized with curved boundary elements that faithfully reproduce molecular geometries. Second, we avoided explicitly forming the dense BEM matrices and instead solved the linear systems with a preconditioned iterative method (GMRES), using a matrix compression algorithm (FFTSVD) to accelerate matrix-vector multiplication. Third, robust numerical integration methods were employed to accurately evaluate singular and near-singular integrals over the curved boundary elements. Finally, we present a general boundary-integral approach capable of modeling an arbitrary number of embedded homogeneous dielectric regions with differing dielectric constants, possible salt treatment, and point charges. A comparison of the presented BEM implementation and standard finite-difference techniques demonstrates that for certain classes of electrostatic calculations, such as determining absolute electrostatic solvation and rigid-binding free energies, the improved convergence properties of the BEM approach can have a significant impact on computed energetics. We also demonstrate that the improved accuracy offered by the curved-element BEM is important when more sophisticated techniques, such as non-rigid-binding models, are used to compute the relative electrostatic effects of molecular modifications. In addition, we show that electrostatic calculations requiring multiple solves using the same molecular geometry, such as charge optimization or component analysis, can be computed to high accuracy using the presented BEM approach, in compute times comparable to traditional finite-difference methods. PMID:18567005

Electrification of particulate entrained fluid flows-Mechanisms, applications, and numerical methodology

NASA Astrophysics Data System (ADS)

Wei, Wei; Gu, Zhaolin

2015-10-01

Particulates in natural and industrial flows have two basic forms: liquid (droplet) and solid (particle). Droplets would be charged in the presence of the applied electric field (e.g. electrospray). Similar to the droplet charging, particles can also be charged under the external electric field (e.g. electrostatic precipitator), while in the absence of external electric field, tribo-electrostatic charging is almost unavoidable in gas-solid two-phase flows due to the consecutive particle contacts (e.g. electrostatic in fluidized bed or wind-blown sand). The particle charging may be beneficial, or detrimental. Although electrostatics in particulate entrained fluid flow systems have been so widely used and concerned, the mechanisms of particulate charging are still lack of a thorough understanding. The motivation of this review is to explore a clear understanding of particulate charging and movement of charged particulate in two-phase flows, by summarizing the electrification mechanisms, physical models of particulate charging, and methods of charging/charged particulate entrained fluid flow simulations. Two effective methods can make droplets charged in industrial applications: corona charging and induction charging. The droplet charge to mass ratio by corona charging is more than induction discharge. The particle charging through collisions could be attributed to electron transfer, ion transfer, material transfer, and/or aqueous ion shift on particle surfaces. The charges on charged particulate surface can be measured, nevertheless, the charging process in nature or industry is difficult to monitor. The simulation method might build a bridge of investigating from the charging process to finally charged state on particulate surface in particulate entrained fluid flows. The methodology combining the interface tracking under the action of the applied electric with the fluid flow governing equations is applicable to the study of electrohydrodynamics problems. The charge distribution and mechanical behaviors of liquid surface can be predicted by using this method. The methodology combining particle charging model with Computational Fluid Dynamics (CFD) and Discrete element method (DEM) is applicable to study the particle charging/charged processes in gas-solid two phase flows, the influence factors of particle charging, such as gas-particle interaction, contact force, contact area, and various velocities, are described systematically. This review would explore a clear understanding of the particulate charging and provide theoretical references to control and utilize the charging/charged particulate entrained fluid system.

Determination of secondary electron emission characteristics of lunar soil samples

NASA Technical Reports Server (NTRS)

Gold, T.; Baron, R. L.; Bilson, E.

1979-01-01

A procedure is described for the determination of the 'apparent crossover voltage', i.e. the value of the primary (bombarding) electron energy at which an insulating sample surface changes the average sign of its charge. This apparent crossover point is characteristic of the secondary emission properties of insulating powders such as the lunar soil samples. Lunar core samples from well-defined, distinct soil layers are found to differ significantly in their secondary emission properties. This observation supports the suggestion that soil layers were deposited by an electrostatic transport process.

The role of electrostatic interactions in protease surface diffusion and the consequence for interfacial biocatalysis.

PubMed

Feller, Bob E; Kellis, James T; Cascão-Pereira, Luis G; Robertson, Channing R; Frank, Curtis W

2010-12-21

This study examines the influence of electrostatic interactions on enzyme surface diffusion and the contribution of diffusion to interfacial biocatalysis. Surface diffusion, adsorption, and reaction were investigated on an immobilized bovine serum albumin (BSA) multilayer substrate over a range of solution ionic strength values. Interfacial charge of the enzyme and substrate surface was maintained by performing the measurements at a fixed pH; therefore, electrostatic interactions were manipulated by changing the ionic strength. The interfacial processes were investigated using a combination of techniques: fluorescence recovery after photobleaching, surface plasmon resonance, and surface plasmon fluorescence spectroscopy. We used an enzyme charge ladder with a net charge ranging from -2 to +4 with respect to the parent to systematically probe the contribution of electrostatics in interfacial enzyme biocatalysis on a charged substrate. The correlation between reaction rate and adsorption was determined for each charge variant within the ladder, each of which displayed a maximum rate at an intermediate surface concentration. Both the maximum reaction rate and adsorption value at which this maximum rate occurs increased in magnitude for the more positive variants. In addition, the specific enzyme activity increased as the level of adsorption decreased, and for the lowest adsorption values, the specific enzyme activity was enhanced compared to the trend at higher surface concentrations. At a fixed level of adsorption, the specific enzyme activity increased with positive enzyme charge; however, this effect offers diminishing returns as the enzyme becomes more highly charged. We examined the effect of electrostatic interactions on surface diffusion. As the binding affinity was reduced by increasing the solution ionic strength, thus weakening electrostatic interaction, the rate of surface diffusion increased considerably. The enhancement in specific activity achieved at the lowest adsorption values is explained by the substantial rise in surface diffusion at high ionic strength due to decreased interactions with the surface. Overall, knowledge of the electrostatic interactions can be used to control surface parameters such as surface concentration and surface diffusion, which intimately correlate with surface biocatalysis. We propose that the maximum reaction rate results from a balance between adsorption and surface diffusion. The above finding suggests enzyme engineering and process design strategies for improving interfacial biocatalysis in industrial, pharmaceutical, and food applications.

Electrostatic modulation of the electronic properties of Dirac semimetal Na3Bi thin films

NASA Astrophysics Data System (ADS)

Hellerstedt, Jack; Yudhistira, Indra; Edmonds, Mark T.; Liu, Chang; Collins, James; Adam, Shaffique; Fuhrer, Michael S.

2017-10-01

Large-area thin films of topological Dirac semimetal Na3Bi are grown on amorphous SiO2:Si substrates to realize a field-effect transistor with the doped Si acting as a back gate. As-grown films show charge carrier mobilities exceeding 7 000 cm2/V s and carrier densities below 3 ×1018cm-3 , comparable to the best thin-film Na3Bi . An ambipolar field effect and minimum conductivity are observed, characteristic of Dirac electronic systems. The results are quantitatively understood within a model of disorder-induced charge inhomogeneity in topological Dirac semimetals. The hole mobility is significantly larger than the electron mobility in Na3Bi which we ascribe to the inverted band structure. When present, these holes dominate the transport properties.

A molecular Debye-Hückel theory and its applications to electrolyte solutions: The size asymmetric case

DOE PAGES

Xiao, Tiejun; Song, Xueyu

2017-03-28

We developed a molecular Debye-Hückel theory for electrolyte solutions with size asymmetry, where the dielectric response of an electrolyte solution is described by a linear combination of Debye-Hückel-like response modes. Furthermore, as the size asymmetry of an electrolyte solution leads to a charge imbalanced border zone around a solute, the dielectric response to the solute is characterized by two types of charge sources, namely, a bare solute charge and a charge distribution due to size asymmetry. These two kinds of charge sources are screened by the solvent differently, our theory presents a method to calculate the mean electric potential asmore » well as the electrostatic contributions to thermodynamic properties. Finally, the theory was successfully applied to binary as well as multi-component primitive models of electrolyte solutions.« less

50th Anniversary Perspective: A Perspective on Polyelectrolyte Solutions

PubMed Central

2017-01-01

From the beginning of life with the information-containing polymers until the present era of a plethora of water-based materials in health care industry and biotechnology, polyelectrolytes are ubiquitous with a broad range of structural and functional properties. The main attribute of polyelectrolyte solutions is that all molecules are strongly correlated both topologically and electrostatically in their neutralizing background of charged ions in highly polarizable solvent. These strong correlations and the necessary use of numerous variables in experiments on polyelectrolytes have presented immense challenges toward fundamental understanding of the various behaviors of charged polymeric systems. This Perspective presents the author’s subjective summary of several conceptual advances and the remaining persistent challenges in the contexts of charge and size of polymers, structures in homogeneous solutions, thermodynamic instability and phase transitions, structural evolution with oppositely charged polymers, dynamics in polyelectrolyte solutions, kinetics of phase separation, mobility of charged macromolecules between compartments, and implications to biological systems. PMID:29296029

Spontaneous charged lipid transfer between lipid vesicles.

PubMed

Richens, Joanna L; Tyler, Arwen I I; Barriga, Hanna M G; Bramble, Jonathan P; Law, Robert V; Brooks, Nicholas J; Seddon, John M; Ces, Oscar; O'Shea, Paul

2017-10-03

An assay to study the spontaneous charged lipid transfer between lipid vesicles is described. A donor/acceptor vesicle system is employed, where neutrally charged acceptor vesicles are fluorescently labelled with the electrostatic membrane probe Fluoresceinphosphatidylethanolamine (FPE). Upon addition of charged donor vesicles, transfer of negatively charged lipid occurs, resulting in a fluorescently detectable change in the membrane potential of the acceptor vesicles. Using this approach we have studied the transfer properties of a range of lipids, varying both the headgroup and the chain length. At the low vesicle concentrations chosen, the transfer follows a first-order process where lipid monomers are transferred presumably through the aqueous solution phase from donor to acceptor vesicle. The rate of transfer decreases with increasing chain length which is consistent with energy models previously reported for lipid monomer vesicle interactions. Our assay improves on existing methods allowing the study of a range of unmodified lipids, continuous monitoring of transfer and simplified experimental procedures.

Simulation study on discrete charge effects of SiNW biosensors according to bound target position using a 3D TCAD simulator.

PubMed

Chung, In-Young; Jang, Hyeri; Lee, Jieun; Moon, Hyunggeun; Seo, Sung Min; Kim, Dae Hwan

2012-02-17

We introduce a simulation method for the biosensor environment which treats the semiconductor and the electrolyte region together, using the well-established semiconductor 3D TCAD simulator tool. Using this simulation method, we conduct electrostatic simulations of SiNW biosensors with a more realistic target charge model where the target is described as a charged cube, randomly located across the nanowire surface, and analyze the Coulomb effect on the SiNW FET according to the position and distribution of the target charges. The simulation results show the considerable variation in the SiNW current according to the bound target positions, and also the dependence of conductance modulation on the polarity of target charges. This simulation method and the results can be utilized for analysis of the properties and behavior of the biosensor device, such as the sensing limit or the sensing resolution.

Effects of capacitors, resistors, and residual charges on the static and dynamic performance of electrostatically actuated devices

NASA Astrophysics Data System (ADS)

Chan, Edward K.; Dutton, Robert W.

1999-03-01

The important practical and realistic design issues of an electrostatic actuator/positioner with full-gap travel are discussed. Analytic expressions and numerical simulations show that parasitic capacitances, and non-uniform deformation in two and three dimensions influence the range of travel of an electrostatic positioner stabilized by the addition of a series capacitor. The effects of residual charge on electrostatically-actuated devices are described. The dynamic stepping characteristics of the positioner under compressible squeeze-film damping and resistive damping are compared. The physical descriptions of devices being fabricated in the MUMPs process are presented along with 3D simulation results that demonstrate viability.

Polar semiconductor heterojunction structure energy band diagram considerations

NASA Astrophysics Data System (ADS)

Lin, Shuxun; Wen, Cheng P.; Wang, Maojun; Hao, Yilong

2016-03-01

The unique nature of built-in electric field induced positive/negative charge pairs of polar semiconductor heterojunction structure has led to a more realistic device model for hexagonal III-nitride HEMT. In this modeling approach, the distribution of charge carriers is dictated by the electrostatic potential profile instead of Femi statistics. The proposed device model is found suitable to explain peculiar properties of GaN HEMT structures, including: (1) Discrepancy in measured conventional linear transmission line model (LTLM) sheet resistance and contactless sheet resistance of GaN HEMT with thin barrier layer. (2) Below bandgap radiation from forward biased Nickel Schottky barrier diode on GaN HEMT structure. (3) GaN HEMT barrier layer doping has negligible effect on transistor channel sheet charge density.

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

N, Rekha T.; Rajkumar, Beulah J. M., E-mail: beulah-rajkumar@yahoo.co.in

Charge transfer properties of pentacene adsorbed on silver is investigated using DFT methods. Optimized geometry of pentacene after adsorption on silver indicates distortion in hexagonal structure of the ring close to the silver cluster and deviations in co-planarity of carbon atoms due to the variations in bond angles and dihedral angles. Theoretically simulated absorption spectrum has a symmetric surface plasmon resonance peak around 486nm corresponding to the transfer of charge from HOMO-2 to LUMO. Theoretical SERS confirms the process of adsorption, tilted orientation of pentacene on silver surface and the charge transfers reported. Localization of electron density arising from redistributionmore » of electrostatic potential together with a reduced bandgap of pentacene after adsorption on silver suggests its utility in the design of electro active organic semiconducting devices.« less

LUNAR DUST GRAIN CHARGING BY ELECTRON IMPACT: COMPLEX ROLE OF SECONDARY ELECTRON EMISSIONS IN SPACE ENVIRONMENTS

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

Abbas, M. M.; Craven, P. D.; LeClair, A. C.

2010-08-01

Dust grains in various astrophysical environments are generally charged electrostatically by photoelectric emissions with radiation from nearby sources, or by electron/ion collisions by sticking or secondary electron emissions (SEEs). The high vacuum environment on the lunar surface leads to some unusual physical and dynamical phenomena involving dust grains with high adhesive characteristics, and levitation and transportation over long distances. Knowledge of the dust grain charges and equilibrium potentials is important for understanding a variety of physical and dynamical processes in the interstellar medium, and heliospheric, interplanetary/planetary, and lunar environments. It has been well recognized that the charging properties of individualmore » micron-/submicron-size dust grains are expected to be substantially different from the corresponding values for bulk materials. In this paper, we present experimental results on the charging of individual 0.2-13 {mu}m size dust grains selected from Apollo 11 and 17 dust samples, and spherical silica particles by exposing them to mono-energetic electron beams in the 10-200 eV energy range. The dust charging process by electron impact involving the SEEs discussed is found to be a complex charging phenomenon with strong particle size dependence. The measurements indicate substantial differences between the polarity and magnitude of the dust charging rates of individual small-size dust grains, and the measurements and model properties of corresponding bulk materials. A more comprehensive plan of measurements of the charging properties of individual dust grains for developing a database for realistic models of dust charging in astrophysical and lunar environments is in progress.« less

Lunary Dust Grain Charging by Electron Impact: Complex Role of Secondary Electron Emissions in Space Environments

NASA Technical Reports Server (NTRS)

Abbas, M. M.; Tankosic, D.; Crave, P. D.; LeClair, A.; Spann, J. F.

2010-01-01

Dust grains in various astrophysical environments are generally charged electrostatically by photoelectric emissions with radiation from nearby sources, or by electron/ion collisions by sticking or secondary electron emissions (SEES). The high vacuum environment on the lunar surface leads to some unusual physical and dynamical phenomena involving dust grains with high adhesive characteristics, and levitation and transportation over long distances. Knowledge of the dust grain charges and equilibrium potentials is important for understanding a variety of physical and dynamical processes in the interstellar medium, and heliospheric, interplanetary/ planetary, and lunar environments. It has been well recognized that the charging properties of individual micron-/submicron-size dust grains are expected to be substantially different from the corresponding values for bulk materials. In this paper, we present experimental results on the charging of individual 0.2-13 m size dust grains selected from Apollo 11 and 17 dust samples, and spherical silica particles by exposing them to mono-energetic electron beams in the 10-200 eV energy range. The dust charging process by electron impact involving the SEES discussed is found to be a complex charging phenomenon with strong particle size dependence. The measurements indicate substantial differences between the polarity and magnitude of the dust charging rates of individual small-size dust grains, and the measurements and model properties of corresponding bulk materials. A more comprehensive plan of measurements of the charging properties of individual dust grains for developing a database for realistic models of dust charging in astrophysical and lunar environments is in progress.

Isoelectric point is an inadequate descriptor of MS2, Phi X 174 and PRD1 phages adhesion on abiotic surfaces.

PubMed

Dika, Christelle; Duval, Jérôme F L; Francius, Gregory; Perrin, Aline; Gantzer, Christophe

2015-05-15

MS2, Phi X 174 and PRD1 bacteriophages are commonly used as surrogates to evaluate pathogenic virus behavior in natural aquatic media. The interfacial properties of these model soft bioparticles are herein discussed in connection with their propensities to adhere onto abiotic surfaces that differ in terms of surface charges and hydrophobicities. The phages considered in this work exhibit distinct multilayered surface structures and their electrostatic charges are evaluated from the dependence of their electrophoretic mobilities on electrolyte concentration at neutral pH on the basis of electrokinetic theory for soft (bio)particles. The charges of the viruses probed by electrokinetics vary according to the sequence Phi X 174⩽PRD1≪MS2, where '<' stands for 'less charged than'. The hydrophobic/hydrophilic balances of the phages are further derived from their adhesions onto model hydrophobic and hydrophilic self-assembled mono-layers. The corresponding results lead to the following hydrophobicity sequence Phi X 174≪MS2

Particle-based simulation of charge transport in discrete-charge nano-scale systems: the electrostatic problem

PubMed Central

2012-01-01

The fast and accurate computation of the electric forces that drive the motion of charged particles at the nanometer scale represents a computational challenge. For this kind of system, where the discrete nature of the charges cannot be neglected, boundary element methods (BEM) represent a better approach than finite differences/finite elements methods. In this article, we compare two different BEM approaches to a canonical electrostatic problem in a three-dimensional space with inhomogeneous dielectrics, emphasizing their suitability for particle-based simulations: the iterative method proposed by Hoyles et al. and the Induced Charge Computation introduced by Boda et al. PMID:22338640

Particle-based simulation of charge transport in discrete-charge nano-scale systems: the electrostatic problem.

PubMed

Berti, Claudio; Gillespie, Dirk; Eisenberg, Robert S; Fiegna, Claudio

2012-02-16

The fast and accurate computation of the electric forces that drive the motion of charged particles at the nanometer scale represents a computational challenge. For this kind of system, where the discrete nature of the charges cannot be neglected, boundary element methods (BEM) represent a better approach than finite differences/finite elements methods. In this article, we compare two different BEM approaches to a canonical electrostatic problem in a three-dimensional space with inhomogeneous dielectrics, emphasizing their suitability for particle-based simulations: the iterative method proposed by Hoyles et al. and the Induced Charge Computation introduced by Boda et al.

Electrostatics of a Family of Conducting Toroids

ERIC Educational Resources Information Center

Lekner, John

2009-01-01

An exact solution is found for the electrostatic potential of a family of conducting charged toroids. The toroids are characterized by two lengths "a" and "b", with "a" greater than or equal to "2b". They are closed, with no hole in the "doughnut". The results are obtained by considering the potential of two equal charges, displaced from the…

Evaluation of molecular dynamics simulation methods for ionic liquid electric double layers.

PubMed

Haskins, Justin B; Lawson, John W

2016-05-14

We investigate how systematically increasing the accuracy of various molecular dynamics modeling techniques influences the structure and capacitance of ionic liquid electric double layers (EDLs). The techniques probed concern long-range electrostatic interactions, electrode charging (constant charge versus constant potential conditions), and electrolyte polarizability. Our simulations are performed on a quasi-two-dimensional, or slab-like, model capacitor, which is composed of a polarizable ionic liquid electrolyte, [EMIM][BF4], interfaced between two graphite electrodes. To ensure an accurate representation of EDL differential capacitance, we derive new fluctuation formulas that resolve the differential capacitance as a function of electrode charge or electrode potential. The magnitude of differential capacitance shows sensitivity to different long-range electrostatic summation techniques, while the shape of differential capacitance is affected by charging technique and the polarizability of the electrolyte. For long-range summation techniques, errors in magnitude can be mitigated by employing two-dimensional or corrected three dimensional electrostatic summations, which led to electric fields that conform to those of a classical electrostatic parallel plate capacitor. With respect to charging, the changes in shape are a result of ions in the Stern layer (i.e., ions at the electrode surface) having a higher electrostatic affinity to constant potential electrodes than to constant charge electrodes. For electrolyte polarizability, shape changes originate from induced dipoles that soften the interaction of Stern layer ions with the electrode. The softening is traced to ion correlations vertical to the electrode surface that induce dipoles that oppose double layer formation. In general, our analysis indicates an accuracy dependent differential capacitance profile that transitions from the characteristic camel shape with coarser representations to a more diffuse profile with finer representations.

Modeling the Electrostatics of Hollow Shell Suspensions: Ion Distribution, Pair Interactions, and Many-Body Effects.

PubMed

Hallez, Yannick; Meireles, Martine

2016-10-11

Electrostatic interactions play a key role in hollow shell suspensions as they determine their structure, stability, thermodynamics, and rheology and also the loading capacity of small charged species for nanoreservoir applications. In this work, fast, reliable modeling strategies aimed at predicting the electrostatics of hollow shells for one, two, and many colloids are proposed and validated. The electrostatic potential inside and outside a hollow shell with a finite thickness and a specific permittivity is determined analytically in the Debye-Hückel (DH) limit. An expression for the interaction potential between two such hollow shells is then derived and validated numerically. It follows a classical Yukawa form with an effective charge depending on the shell geometry, permittivity, and inner and outer surface charge densities. The predictions of the Ornstein-Zernike (OZ) equation with this pair potential to determine equations of state are then evaluated by comparison to results obtained with a Brownian dynamics algorithm coupled to the resolution of the linearized Poisson-Boltzmann and Laplace equations (PB-BD simulations). The OZ equation based on the DLVO-like potential performs very well in the dilute regime as expected, but also quite well, and more surprisingly, in the concentrated regime in which full spheres exhibit significant many-body effects. These effects are shown to vanish for shells with small thickness and high permittivity. For highly charged hollow shells, we propose and validate a charge renormalization procedure. Finally, using PB-BD simulations, we show that the cell model predicts the ion distribution inside and outside hollow shells accurately in both electrostatically dilute and concentrated suspensions. We then determine the shell loading capacity as a function of salt concentration, volume fraction, and surface charge density for nanoreservoir applications such as drug delivery, sensing, or smart coatings.

Analytical theory of the space-charge region of lateral p-n junctions in nanofilms

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

Gurugubelli, Vijaya Kumar, E-mail: vkgurugubelli@gmail.com; Karmalkar, Shreepad

There is growing interest in fabricating conventional semiconductor devices in a nanofilm which could be a 3D material with one reduced dimension (e.g., silicon-on-insulator (SOI) film), or single/multiple layers of a 2D material (e.g., MoS{sub 2}), or a two dimensional electron gas/two dimensional hole gas (2DEG/2DHG) layer. Lateral p-n junctions are essential parts of these devices. The space-charge region electrostatics in these nanofilm junctions is strongly affected by the surrounding field, unlike in bulk junctions. Current device physics of nanofilms lacks a simple analytical theory of this 2D electrostatics of lateral p-n junctions. We present such a theory taking intomore » account the film's thickness, permittivity, doping, interface charge, and possibly different ambient permittivities on film's either side. In analogy to the textbook theory of the 1D electrostatics of bulk p-n junctions, our theory yields simple formulas for the depletion width, the extent of space-charge tails beyond this width, and the screening length associated with the space-charge layer in nanofilm junctions; these formulas agree with numerical simulations and measurements. Our theory introduces an electrostatic thickness index to classify nanofilms into sheets, bulk and intermediate sized.« less

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.

Charge effects on the hindered transport of macromolecules across the endothelial surface glycocalyx layer.

PubMed

Sugihara-Seki, Masako; Akinaga, Takeshi; O-Tani, Hideyuki

2012-01-01

A fluid mechanical and electrostatic model for the transport of solute molecules across the vascular endothelial surface glycocalyx layer (EGL) was developed to study the charge effect on the diffusive and convective transport of the solutes. The solute was assumed to be a spherical particle with a constant surface charge density, and the EGL was represented as an array of periodically arranged circular cylinders of like charge, with a constant surface charge density. By combining the fluid mechanical analyses for the flow around a solute suspended in an electrolyte solution and the electrostatic analyses for the free energy of the interaction between the solute and cylinders based on a mean field theory, we estimated the transport coefficients of the solute across the EGL. Both of diffusive and convective transports are reduced compared to those for an uncharged system, due to the stronger exclusion of the solute that results from the repulsive electrostatic interaction. The model prediction for the reflection coefficient for serum albumin agreed well with experimental observations if the charge density in the EGL is ranged from approximately -10 to -30 mEq/l.

Electrostatic correlations at the Stern layer: Physics or chemistry?

NASA Astrophysics Data System (ADS)

Travesset, A.; Vangaveti, S.

2009-11-01

We introduce a minimal free energy describing the interaction of charged groups and counterions including both classical electrostatic and specific interactions. The predictions of the model are compared against the standard model for describing ions next to charged interfaces, consisting of Poisson-Boltzmann theory with additional constants describing ion binding, which are specific to the counterion and the interfacial charge ("chemical binding"). It is shown that the "chemical" model can be appropriately described by an underlying "physical" model over several decades in concentration, but the extracted binding constants are not uniquely defined, as they differ depending on the particular observable quantity being studied. It is also shown that electrostatic correlations for divalent (or higher valence) ions enhance the surface charge by increasing deprotonation, an effect not properly accounted within chemical models. The charged phospholipid phosphatidylserine is analyzed as a concrete example with good agreement with experimental results. We conclude with a detailed discussion on the limitations of chemical or physical models for describing the rich phenomenology of charged interfaces in aqueous media and its relevance to different systems with a particular emphasis on phospholipids.

Anomalous double-stripe charge ordering in β -NaFe2O3 with double triangular layers consisting of almost perfect regular Fe4 tetrahedra

NASA Astrophysics Data System (ADS)

Kobayashi, Shintaro; Ueda, Hiroaki; Michioka, Chishiro; Yoshimura, Kazuyoshi; Nakamura, Shin; Katsufuji, Takuro; Sawa, Hiroshi

2018-05-01

The physical properties of the mixed-valent iron oxide β -NaFe2O3 were investigated by means of synchrotron radiation x-ray diffraction, magnetization, electrical resistivity, differential scanning calorimetry, 23Na NMR, and 57FeM o ̈ssbauer measurements. This compound has double triangular layers consisting of almost perfect regular Fe4 tetrahedra, which suggests geometrical frustration. We found that this compound exhibits an electrostatically unstable double-stripe-type charge ordering, which is stabilized by the cooperative compression of Fe3 +O6 octahedra, owing to a valence change and Fe2 +O6 octahedra due to Jahn-Teller distortion. Our results indicate the importance of electron-phonon coupling for charge ordering in the region of strong charge frustration.

Quantification of Tribocharging of Pharmaceutical Powders in V-Blenders: Experiments, Multiscale Modeling, and Simulations.

PubMed

Naik, Shivangi; Hancock, Bruno; Abramov, Yuriy; Yu, Weili; Rowland, Martin; Huang, Zhonghui; Chaudhuri, Bodhisattwa

2016-04-01

Pharmaceutical powders are very prone to electrostatic charging by colliding and sliding contacts. In pharmaceutical formulation processes, particle charging is often a nuisance and can cause problems in the manufacture of products, such as affecting powder flow, fill, and dose uniformity. For a fundamental understanding of the powder triboelectrification, it is essential to study charge transfer under well-defined conditions. Hence, all experiments in the present study were conducted in a V-blender located inside a glove box with a controlled humidity of 20%. To understand tribocharging, different contact surfaces, namely aluminum, Teflon, poly methyl methacrylate, and nylon were used along with 2 pharmaceutical excipients and 2 drug substances. For the pharmaceutical materials, the work function values were estimated using MOPAC, a semiempirical molecular orbital package which has been previously used for the solid-state studies and molecular structure predictions. For a mechanistic understanding of tribocharging, a discrete element model incorporating charge transfer and electrostatic forces was developed. An effort was made to correlate tribocharging of pharmaceutical powders to properties such as cohesive energy density and surface energy. The multiscale model used is restricted as it considers only spherical particles with smooth surfaces. It should be used judiciously for other experimental assemblies because it does not represent a full validation of a tightly integrated model. Copyright © 2016 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

Reparameterization of All-Atom Dipalmitoylphosphatidylcholine Lipid Parameters Enables Simulation of Fluid Bilayers at Zero Tension

PubMed Central

Sonne, Jacob; Jensen, Morten Ø.; Hansen, Flemming Y.; Hemmingsen, Lars; Peters, Günther H.

2007-01-01

Molecular dynamics simulations of dipalmitoylphosphatidylcholine (DPPC) lipid bilayers using the CHARMM27 force field in the tensionless isothermal-isobaric (NPT) ensemble give highly ordered, gel-like bilayers with an area per lipid of ∼48 Å2. To obtain fluid (Lα) phase properties of DPPC bilayers represented by the CHARMM energy function in this ensemble, we reparameterized the atomic partial charges in the lipid headgroup and upper parts of the acyl chains. The new charges were determined from the electron structure using both the Mulliken method and the restricted electrostatic potential fitting method. We tested the derived charges in molecular dynamics simulations of a fully hydrated DPPC bilayer. Only the simulation with the new restricted electrostatic potential charges shows significant improvements compared with simulations using the original CHARMM27 force field resulting in an area per lipid of 60.4 ± 0.1 Å2. Compared to the 48 Å2, the new value of 60.4 Å2 is in fair agreement with the experimental value of 64 Å2. In addition, the simulated order parameter profile and electron density profile are in satisfactory agreement with experimental data. Thus, the biologically more interesting fluid phase of DPPC bilayers can now be simulated in all-atom simulations in the NPT ensemble by employing our modified CHARMM27 force field. PMID:17400696

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.

Charge-leveling and proper treatment of long-range electrostatics in all-atom molecular dynamics at constant pH.

PubMed

Wallace, Jason A; Shen, Jana K

2012-11-14

Recent development of constant pH molecular dynamics (CpHMD) methods has offered promise for adding pH-stat in molecular dynamics simulations. However, until now the working pH molecular dynamics (pHMD) implementations are dependent in part or whole on implicit-solvent models. Here we show that proper treatment of long-range electrostatics and maintaining charge neutrality of the system are critical for extending the continuous pHMD framework to the all-atom representation. The former is achieved here by adding forces to titration coordinates due to long-range electrostatics based on the generalized reaction field method, while the latter is made possible by a charge-leveling technique that couples proton titration with simultaneous ionization or neutralization of a co-ion in solution. We test the new method using the pH-replica-exchange CpHMD simulations of a series of aliphatic dicarboxylic acids with varying carbon chain length. The average absolute deviation from the experimental pK(a) values is merely 0.18 units. The results show that accounting for the forces due to extended electrostatics removes the large random noise in propagating titration coordinates, while maintaining charge neutrality of the system improves the accuracy in the calculated electrostatic interaction between ionizable sites. Thus, we believe that the way is paved for realizing pH-controlled all-atom molecular dynamics in the near future.

Charge-leveling and proper treatment of long-range electrostatics in all-atom molecular dynamics at constant pH

PubMed Central

Wallace, Jason A.; Shen, Jana K.

2012-01-01

Recent development of constant pH molecular dynamics (CpHMD) methods has offered promise for adding pH-stat in molecular dynamics simulations. However, until now the working pH molecular dynamics (pHMD) implementations are dependent in part or whole on implicit-solvent models. Here we show that proper treatment of long-range electrostatics and maintaining charge neutrality of the system are critical for extending the continuous pHMD framework to the all-atom representation. The former is achieved here by adding forces to titration coordinates due to long-range electrostatics based on the generalized reaction field method, while the latter is made possible by a charge-leveling technique that couples proton titration with simultaneous ionization or neutralization of a co-ion in solution. We test the new method using the pH-replica-exchange CpHMD simulations of a series of aliphatic dicarboxylic acids with varying carbon chain length. The average absolute deviation from the experimental pKa values is merely 0.18 units. The results show that accounting for the forces due to extended electrostatics removes the large random noise in propagating titration coordinates, while maintaining charge neutrality of the system improves the accuracy in the calculated electrostatic interaction between ionizable sites. Thus, we believe that the way is paved for realizing pH-controlled all-atom molecular dynamics in the near future. PMID:23163362

Electrostatic Unfolding and Interactions of Albumin Driven by pH Changes: A Molecular Dynamics Study

PubMed Central

2015-01-01

A better understanding of protein aggregation is bound to translate into critical advances in several areas, including the treatment of misfolded protein disorders and the development of self-assembling biomaterials for novel commercial applications. Because of its ubiquity and clinical potential, albumin is one of the best-characterized models in protein aggregation research; but its properties in different conditions are not completely understood. Here, we carried out all-atom molecular dynamics simulations of albumin to understand how electrostatics can affect the conformation of a single albumin molecule just prior to self-assembly. We then analyzed the tertiary structure and solvent accessible surface area of albumin after electrostatically triggered partial denaturation. The data obtained from these single protein simulations allowed us to investigate the effect of electrostatic interactions between two proteins. The results of these simulations suggested that hydrophobic attractions and counterion binding may be strong enough to effectively overcome the electrostatic repulsions between the highly charged monomers. This work contributes to our general understanding of protein aggregation mechanisms, the importance of explicit consideration of free ions in protein solutions, provides critical new insights about the equilibrium conformation of albumin in its partially denatured state at low pH, and may spur significant progress in our efforts to develop biocompatible protein hydrogels driven by electrostatic partial denaturation. PMID:24393011

Electrostatic plasma lens for focusing negatively charged particle beams.

PubMed

Goncharov, A A; Dobrovolskiy, A M; Dunets, S M; Litovko, I V; Gushenets, V I; Oks, E M

2012-02-01

We describe the current status of ongoing research and development of the electrostatic plasma lens for focusing and manipulating intense negatively charged particle beams, electrons, and negative ions. The physical principle of this kind of plasma lens is based on magnetic isolation electrons providing creation of a dynamical positive space charge cloud in shortly restricted volume propagating beam. Here, the new results of experimental investigations and computer simulations of wide-aperture, intense electron beam focusing by plasma lens with positive space charge cloud produced due to the cylindrical anode layer accelerator creating a positive ion stream towards an axis system is presented.

Dielectric particle injector for material processing

NASA Technical Reports Server (NTRS)

Leung, Philip L. (Inventor)

1992-01-01

A device for use as an electrostatic particle or droplet injector is disclosed which is capable of injecting dielectric particles or droplets. The device operates by first charging the dielectric particles or droplets using ultraviolet light induced photoelectrons from a low work function material plate supporting the dielectric particles or droplets, and then ejecting the charged particles or droplets from the plate by utilizing an electrostatic force. The ejected particles or droplets are mostly negatively charged in the preferred embodiment; however, in an alternate embodiment, an ion source is used instead of ultraviolet light to eject positively charged dielectric particles or droplets.

Charging of Individual Micron-Size Interstellar/Planetary Dust Grains by Secondary Electron Emissions

NASA Technical Reports Server (NTRS)

Tankosic, D.; Abbas, M. M.

2012-01-01

Dust grains in various astrophysical environments are generally charged electrostatically by photoelectric emissions with UV/X-ray radiation, as well as by electron/ion impact. Knowledge of physical and optical properties of individual dust grains is required for understanding of the physical and dynamical processes in space environments and the role of dust in formation of stellar and planetary systems. In this paper, we discuss experimental results on dust charging by electron impact, where low energy electrons are scattered or stick to the dust grains, thereby charging the dust grains negatively, and at sufficiently high energies the incident electrons penetrate the grain leading to excitation and emission of electrons referred to as secondary electron emission (SEE). Currently, very limited experimental data are available for charging of individual micron-size dust grains, particularly by low energy electron impact. Available theoretical models based on the Sternglass equation (Sternglass, 1954) are applicable for neutral, planar, and bulk surfaces only. However, charging properties of individual micron-size dust grains are expected to be different from the values measured on bulk materials. Our recent experimental results on individual, positively charged, micron-size lunar dust grains levitated in an electrodynamic balance facility (at NASA-MSFC) indicate that the SEE by electron impact is a complex process. The electron impact may lead to charging or discharging of dust grains depending upon the grain size, surface potential, electron energy, electron flux, grain composition, and configuration (e.g. Abbas et al, 2010). Here we discuss the complex nature of SEE charging properties of individual micron-size lunar dust grains and silica microspheres.

Performance of electrostatic dust collectors (EDCs) for endotoxin assessment in homes: Effect of mailing, placement, heating, and electrostatic charge.

PubMed

Kilburg-Basnyat, Brita; Metwali, Nervana; Thorne, Peter S

2016-01-01

Electrostatic Dust Collectors (EDCs) are in use for passive sampling of bioaerosols, but particular aspects of their performance have not yet been evaluated. This study investigated the effect of mailing EDCs on endotoxin loading and the effect of EDC deployment in front of, and away from, heated ventilation on endotoxin sampling. Endotoxin sampling efficiency of heated and unheated EDC cloths was also evaluated. Cross-country express mailing of dust-spiked EDCs yielded no significant changes in endotoxin concentrations compared to dust-only samples for both high-spiked EDCs (p = 0.30) and low-spiked EDCs (p = 0.36). EDCs were also deployed in 20 identical apartments with one EDC placed in front of the univent heater in each apartment and contemporaneous EDC placed on the built-in bookshelf in each apartment. The endotoxin concentrations were significantly different (p = 0.049) indicating that the placement of EDC does impact endotoxin sampling. Heated and unheated EDCs were deployed for 7 days in pairs in farm homes. There was a significant difference between endotoxin concentrations (p = 0.027) indicating that heating EDCs may diminish their electrostatic capabilities and impact endotoxin sampling. The last study investigated the electrostatic charge of 12 heated and 12 unheated EDC cloths. There was a significant difference in charge (p = 0.009) which suggests that heating EDC cloths may make them less effective for sampling. In conclusion, EDCs can be mailed to and from deployment sites, EDC placement in relationship to ventilation is crucial, and heating EDCs reduces their electrostatic charge which may diminish their endotoxin sampling capabilities.

Electronic charge rearrangement at metal/organic interfaces induced by weak van der Waals interactions

NASA Astrophysics Data System (ADS)

Ferri, Nicola; Ambrosetti, Alberto; Tkatchenko, Alexandre

2017-07-01

Electronic charge rearrangements at interfaces between organic molecules and solid surfaces play a key role in a wide range of applications in catalysis, light-emitting diodes, single-molecule junctions, molecular sensors and switches, and photovoltaics. It is common to utilize electrostatics and Pauli pushback to control the interface electronic properties, while the ubiquitous van der Waals (vdW) interactions are often considered to have a negligible direct contribution (beyond the obvious structural relaxation). Here, we apply a fully self-consistent Tkatchenko-Scheffler vdW density functional to demonstrate that the weak vdW interactions can induce sizable charge rearrangements at hybrid metal/organic systems (HMOS). The complex vdW correlation potential smears out the interfacial electronic density, thereby reducing the charge transfer in HMOS, changes the interface work functions by up to 0.2 eV, and increases the interface dipole moment by up to 0.3 Debye. Our results suggest that vdW interactions should be considered as an additional control parameter in the design of hybrid interfaces with the desired electronic properties.

Structure and Electronic Spectra of Purine-Methyl Viologen Charge Transfer Complexes

PubMed Central

Jalilov, Almaz S.; Patwardhan, Sameer; Singh, Arunoday; Simeon, Tomekia; Sarjeant, Amy A.; Schatz, George C.; Lewis, Frederick D.

2014-01-01

The structure and properties of the electron donor-acceptor complexes formed between methyl viologen (MV) and purine nucleosides and nucleotides in water and the solid state have been investigated using a combination of experimental and theoretical methods. Solution studies were performed using UV-vis and 1H NMR spectroscopy. Theoretical calculations were performed within the framework of density functional theory (DFT). Energy decomposition analysis indicates that dispersion and induction (charge-transfer) interactions dominate the total binding energy, whereas electrostatic interactions are largely repulsive. The appearance of charge transfer bands in the absorption spectra of the complexes are well described by time-dependent (TD) DFT and are further explained in terms of the redox properties of purine monomers and solvation effects. Crystal structures are reported for complexes of methyl viologen with the purines 2′-deoxyguanosine 3′-monophosphate GMP (DAD′DAD′ type) and 7-deazaguanosine zG (DAD′ADAD′ type). Comparison of the structures determined in the solid state and by theoretical methods in solution provides valuable insights into the nature of charge-transfer interactions involving purine bases as electron donors. PMID:24294996

Field observations of the electrostatic charges of blowing snow in Hokkaido, Japan

NASA Astrophysics Data System (ADS)

Omiya, S.; Sato, A.

2011-12-01

An electrostatic charge of blowing snow may be a contributing factor in the formation of a snow drift and a snow cornice, and changing of the trajectory of own motion. However, detailed electrification characteristics of blowing snow are not known as there are few reports of charge measurements. We carried out field observations of the electrostatic charges of blowing snow in Tobetsu, Hokkaido, Japan in the mid winter of 2011. An anemovane and a thermohygrometer were used for the meteorological observation. Charge-to-mass ratios of blowing snow were obtained by a Faraday-cage, an electrometer and an electric balance. In this observation period, the air temperature during the blowing snow event was -6.5 to -0.5 degree Celsius. The measured charges in this observation were consistent with the previous studies in sign, which is negative, but they were smaller than the previous one. In most cases, the measured values increased with the temperature decrease, which corresponds with previous studies. However, some results contradicted the tendency, and the maximum value was obtained on the day of the highest air temperature of -0.5 degree Celsius. This discrepancy may be explained from the difference of the snow surface condition on observation day. The day when the maximum value was obtained, the snow surface was covered with old snow, and hard. On the other hand, in many other cases, the snow surface was covered with the fresh snow, and soft. Blowing snow particles on the hard surface can travel longer distance than on the soft one. Therefore, it can be surmised that the hard surface makes the blowing snow particles accumulate a lot of negative charges due to a large number of collisions to the surface. This can be supported by the results of the wind tunnel experiments by Omiya and Sato (2011). By this field observation, it was newly suggested that the electrostatic charge of blowing snow are influenced greatly by the difference of the snow surface condition. REFERENCE: Omiya and Sato,(2010):An electrostatic charge measurement of blowing snow particles focusing on collision frequency to the snow surface. AGU Abstract Database, 2010 Fall Meeting.

Using Programmable Calculators to Solve Electrostatics Problems.

ERIC Educational Resources Information Center

Yerian, Stephen C.; Denker, Dennis A.

1985-01-01

Provides a simple routine which allows first-year physics students to use programmable calculators to solve otherwise complex electrostatic problems. These problems involve finding electrostatic potential and electric field on the axis of a uniformly charged ring. Modest programing skills are required of students. (DH)

A Nonlinear Elasticity Model of Macromolecular Conformational Change Induced by Electrostatic Forces

PubMed Central

Zhou, Y. C.; Holst, Michael; McCammon, J. Andrew

2008-01-01

In this paper we propose a nonlinear elasticity model of macromolecular conformational change (deformation) induced by electrostatic forces generated by an implicit solvation model. The Poisson-Boltzmann equation for the electrostatic potential is analyzed in a domain varying with the elastic deformation of molecules, and a new continuous model of the electrostatic forces is developed to ensure solvability of the nonlinear elasticity equations. We derive the estimates of electrostatic forces corresponding to four types of perturbations to an electrostatic potential field, and establish the existance of an equilibrium configuration using a fixed-point argument, under the assumption that the change in the ionic strength and charges due to the additional molecules causing the deformation are sufficiently small. The results are valid for elastic models with arbitrarily complex dielectric interfaces and cavities, and can be generalized to large elastic deformation caused by high ionic strength, large charges, and strong external fields by using continuation methods. PMID:19461946

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.

Electrostatic 2D assembly of bionanoparticles on a cationic lipid monolayer.

NASA Astrophysics Data System (ADS)

Kewalramani, Sumit; Wang, Suntao; Fukuto, Masafumi; Yang, Lin; Niu, Zhongwei; Nguyen, Giang; Wang, Qian

2010-03-01

We present a grazing-incidence small-angle X-ray scattering (GISAXS) study on 2D assembly of cowpea mosaic virus (CPMV) under a mixed cationic-zwitterionic (DMTAP^+-DMPC) lipid monolayer at the air-water interface. The inter-particle and particle-lipid electrostatic interactions were varied by controlling the subphase pH and the membrane charge density. GISAXS data show that 2D crystals of CPMV are formed above a threshold membrane charge density and only in a narrow pH range just above CPMV's isoelectric point, where the charge on CPMV is expected to be weakly negative. The particle density for the 2D crystals is similar to that for the densest lattice plane in the 3D crystals of CPMV. The results show that the 2D crystallization is achieved in the part of the phase space where the electrostatic interactions are expected to maximize the adsorption of CPMV onto the lipid membrane. This electrostatics-based strategy for controlling interfacial nanoscale assembly should be generally applicable to other nanoparticles.

Electric Double Layer electrostatics of spherical polyelectrolyte brushes with pH-dependent charge density

NASA Astrophysics Data System (ADS)

Li, Hao; Chen, Guang; Sinha, Shayandev; Das, Siddhartha; Soft Matter, Interfaces,; Energy Laboratory (Smiel) Team

Understanding the electric double layer (EDL) electrostatics of spherical polyelectrolyte (PE) brushes, which are spherical particles grafted with PE layers, is essential for appropriate use of PE-grfated micro-nanoparticles for targeted drug delivery, oil recovery, water harvesting, emulsion stabilization, emulsion breaking, etc. Here we elucidate the EDL electrostatics of spherical PE brushes for the case where the PE exhibits pH-dependent charge density. This pH-dependence necessitates the consideration of explicit hydrogen ion concentration, which in turn dictates the distribution of monomers along the length of the grafted PE. This monomer distribution is shown to be a function of the nature of the sphere (metallic or a charged or uncharged dielectric or a liquid-filled sphere). All the calculations are performed for the case where the PE electrostatics can be decoupled from the PE elastic and excluded volume effects. Initial predictions are also provided for the case where such decoupling is not possible.

Electrostatic properties of graphene edges for electron emission under an external electric field

NASA Astrophysics Data System (ADS)

Gao, Yanlin; Okada, Susumu

2018-04-01

Electronic properties of graphene edges under a lateral electric field were theoretically studied in regard to their edge shapes and terminations to provide a theoretical insight into their field emission properties. The work function and potential barrier for the electron emission from the graphene edges are sensitive to their shape and termination. We also found that the hydrogenated armchair edge shows the largest emission current among all edges studied here. The electric field outside the chiral edges is spatially modulated along the edge because of the inhomogeneous charge density at the atomic sites of the edge arising from the bond alternation.

Electrostatic powder coating: Principles and pharmaceutical applications.

PubMed

Prasad, Leena Kumari; McGinity, James W; Williams, Robert O

2016-05-30

A majority of pharmaceutical powders are insulating materials that have a tendency to accumulate charge. This phenomenon has contributed to safety hazards and issues during powder handling and processing. However, increased understanding of this occurrence has led to greater understanding and control of processing and product performance. More recently, the charging of pharmaceutical powders has been employed to adopt electrostatic powder coating as a pharmaceutical process. Electrostatic powder coating is a mature technology used in the finishing industry and much of that knowledge applies to its use in pharmaceutical applications. This review will serve to summarize the principles of electrostatic powder coating and highlight some of the research conducted on its use for the preparation of pharmaceutical dosage forms. Copyright © 2016 Elsevier B.V. All rights reserved.

Confusing Aspects in the Calculation of the Electrostatic Potential of an Infinite Line of Charge

ERIC Educational Resources Information Center

Jimenez, J. L.; Campos, I.; Roa-Neri, J. A. E.

2012-01-01

In this work we discuss the trick of eliminating infinite potential of reference arguing that it corresponds to a constant of integration, in the problem of determining the electrostatic potential of an infinite line of charge with uniform density, and show how the problem must be tackled properly. The usual procedure is confusing for most…

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.

Evidence that electrostatic interactions between vesicle-associated membrane protein 2 and acidic phospholipids may modulate the fusion of transport vesicles with the plasma membrane.

PubMed

Williams, Dumaine; Vicôgne, Jérome; Zaitseva, Irina; McLaughlin, Stuart; Pessin, Jeffrey E

2009-12-01

The juxtamembrane domain of vesicle-associated membrane protein (VAMP) 2 (also known as synaptobrevin2) contains a conserved cluster of basic/hydrophobic residues that may play an important role in membrane fusion. Our measurements on peptides corresponding to this domain determine the electrostatic and hydrophobic energies by which this domain of VAMP2 could bind to the adjacent lipid bilayer in an insulin granule or other transport vesicle. Mutation of residues within the juxtamembrane domain that reduce the VAMP2 net positive charge, and thus its interaction with membranes, inhibits secretion of insulin granules in beta cells. Increasing salt concentration in permeabilized cells, which reduces electrostatic interactions, also results in an inhibition of insulin secretion. Similarly, amphipathic weak bases (e.g., sphingosine) that reverse the negative electrostatic surface potential of a bilayer reverse membrane binding of the positively charged juxtamembrane domain of a reconstituted VAMP2 protein and inhibit membrane fusion. We propose a model in which the positively charged VAMP and syntaxin juxtamembrane regions facilitate fusion by bridging the negatively charged vesicle and plasma membrane leaflets.

Improving the treatment of coarse-grain electrostatics: CVCEL.

PubMed

Ceres, N; Lavery, R

2015-12-28

We propose an analytic approach for calculating the electrostatic energy of proteins or protein complexes in aqueous solution. This method, termed CVCEL (Circular Variance Continuum ELectrostatics), is fitted to Poisson calculations and is able to reproduce the corresponding energies for different choices of solute dielectric constant. CVCEL thus treats both solute charge interactions and charge self-energies, and it can also deal with salt solutions. Electrostatic damping notably depends on the degree of solvent exposure of the charges, quantified here in terms of circular variance, a measure that reflects the vectorial distribution of the neighbors around a given center. CVCEL energies can be calculated rapidly and have simple analytical derivatives. This approach avoids the need for calculating effective atomic volumes or Born radii. After describing how the method was developed, we present test results for coarse-grain proteins of different shapes and sizes, using different internal dielectric constants and different salt concentrations and also compare the results with those from simple distance-dependent models. We also show that the CVCEL approach can be used successfully to calculate the changes in electrostatic energy associated with changes in protein conformation or with protein-protein binding.

Theoretical assessment of the disparity in the electrostatic forces between two point charges and two conductive spheres of equal radii

NASA Astrophysics Data System (ADS)

Kolikov, Kiril

2016-11-01

The Coulomb's formula for the force FC of electrostatic interaction between two point charges is well known. In reality, however, interactions occur not between point charges, but between charged bodies of certain geometric form, size and physical structure. This leads to deviation of the estimated force FC from the real force F of electrostatic interaction, thus imposing the task to evaluate the disparity. In the present paper the problem is being solved theoretically for two charged conductive spheres of equal radii and arbitrary electric charges. Assessment of the deviation is given as a function of the ratio of the distance R between the spheres centers to the sum of their radii. For the purpose, relations between FC and F derived in a preceding work of ours, are employed to generalize the Coulomb's interactions. At relatively short distances between the spheres, the Coulomb force FC, as estimated to be induced by charges situated at the centers of the spheres, differ significantly from the real force F of interaction between the spheres. In the case of zero and non-zero charge we prove that with increasing the distance between the two spheres, the force F decrease rapidly, virtually to zero values, i.e. it appears to be short-acting force.

A pH-tunable nanofluidic diode with a broad range of rectifying properties.

PubMed

Ali, Mubarak; Ramirez, Patricio; Mafé, Salvador; Neumann, Reinhard; Ensinger, Wolfgang

2009-03-24

The use of fixed charge nanopores in practical applications requires tuning externally the electrostatic interaction between the charged groups and the ionic permeants in order to allow integrating a variety of functions on the same nanostructure. We design, produce, and characterize, theoretically and experimentally, a single-track amphoteric nanopore functionalized with lysine and histidine chains whose positive and negative charges are very sensitive to the external pH. This nanofluidic diode with amphoteric chains attached to the pore surface allows for a broad set of rectification properties supported by a single nanodevice. A definite plus is to functionalize these groups on a conical nanopore with well-defined, controlled structural asymmetry which gives virtually every rectification characteristic that may be required in practical applications. Nanometerscaled amphoteric pores are of general interest because of the potential applications in drug delivery systems, ion-exchange membranes for separation of biomacromolecules, antifouling materials with reduced molecular adsorption, and biochemical sensors.

A new constituent of electrostatic energy in semiconductors. An attempt to reformulate electrostatic energy in matter

NASA Astrophysics Data System (ADS)

Sallese, Jean-Michel

2016-06-01

The concept of electric energy is revisited in detail for semiconductors. We come to the conclusion that the main relationship used to calculate the energy related to the penetration of the electric field in semiconductors is missing a fundamental term. For instance, spatial derivate of the electrostatic energy using the traditional formula fails at giving the correct electrostatic force between semiconductor based capacitor plates, and reveals unambiguously the existence of an extra contribution to the standard electrostatic free energy. The additional term is found to be related to the generation of space charge regions which are predicted when combining electrostatics with semiconductor physics laws, such as for accumulation and inversion layers. On the contrary, no such energy is needed when relying on electrostatics only, as for instance when adopting the so-called full depletion approximation. The same holds for neutral and charged insulators that are still consistent with the customary definition, but these two examples are in fact singular cases. In semiconductors for instance, this additional energy can largely exceed the energy gained by the dipoles, thus becoming the dominant term. This unexpected result clearly asks for a generalization of electrostatic energy in matter in order to reconcile basic concepts of electrostatic energy in the framework of classical physics.

Interface Characteristics and the Mechanical Properties of Metal Matrix Composites.

DTIC Science & Technology

1987-09-28

of Composites ’" 18 Appendix B Interfaces in Aluminum Metal Matrix Composites g 28 Appendix C Interface Failure in Planar Aluminum-Graphite Composites...Appendix G Residual Stresses in Composite Materials: An Overview of Measurements Used 92 Appendix H Raman Microprobe Measurements of Residual Stresses at...In addition .. to this direct electrostatic attraction, the space charge establishes an electric field of 2 S.. % ° °° % " ° " g

DEVELOPMENT OF A MODEL THAT CONTAINS BOTH MULTIPOLE MOMENTS AND GAUSSIANS FOR THE CALCULATION OF MOLECULAR ELECTROSTATIC POTENTIALS

EPA Science Inventory

The electrostatic interaction is a critical component of intermolecular interactions in biological processes. Rapid methods for the computation and characterization of the molecular electrostatic potential (MEP) that segment the molecular charge distribution and replace this cont...

Biobriefcase electrostatic aerosol collector

DOEpatents

Bell, Perry M [Tracy, CA; Christian, Allen T [Madison, WI; Bailey, Christopher G [Pleasanton, CA; Willis, Ladona [Manteca, CA; Masquelier, Donald A [Tracy, CA; Nasarabadi, Shanavaz L [Livermore, CA

2009-03-17

A system for sampling air and collecting particles entrained in the air comprising a receiving surface, a liquid input that directs liquid to the receiving surface and produces a liquid surface, an air input that directs the air so that the air with particles entrained in the air impact the liquid surface, and an electrostatic contact connected to the liquid that imparts an electric charge to the liquid. The particles potentially including bioagents become captured in the liquid by the air with particles entrained in the air impacting the liquid surface. Collection efficiency is improved by the electrostatic contact electrically charging the liquid. The effects of impaction and adhesion due to electrically charging the liquid allows a unique combination in a particle capture medium that has a low fluid consumption rate while maintaining high efficiency.

Electrostatic point charge fitting as an inverse problem: Revealing the underlying ill-conditioning

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

Ivanov, Maxim V.; Talipov, Marat R.; Timerghazin, Qadir K., E-mail: qadir.timerghazin@marquette.edu

2015-10-07

Atom-centered point charge (PC) model of the molecular electrostatics—a major workhorse of the atomistic biomolecular simulations—is usually parameterized by least-squares (LS) fitting of the point charge values to a reference electrostatic potential, a procedure that suffers from numerical instabilities due to the ill-conditioned nature of the LS problem. To reveal the origins of this ill-conditioning, we start with a general treatment of the point charge fitting problem as an inverse problem and construct an analytical model with the point charges spherically arranged according to Lebedev quadrature which is naturally suited for the inverse electrostatic problem. This analytical model is contrastedmore » to the atom-centered point-charge model that can be viewed as an irregular quadrature poorly suited for the problem. This analysis shows that the numerical problems of the point charge fitting are due to the decay of the curvatures corresponding to the eigenvectors of LS sum Hessian matrix. In part, this ill-conditioning is intrinsic to the problem and is related to decreasing electrostatic contribution of the higher multipole moments, that are, in the case of Lebedev grid model, directly associated with the Hessian eigenvectors. For the atom-centered model, this association breaks down beyond the first few eigenvectors related to the high-curvature monopole and dipole terms; this leads to even wider spread-out of the Hessian curvature values. Using these insights, it is possible to alleviate the ill-conditioning of the LS point-charge fitting without introducing external restraints and/or constraints. Also, as the analytical Lebedev grid PC model proposed here can reproduce multipole moments up to a given rank, it may provide a promising alternative to including explicit multipole terms in a force field.« less

Electrostatic cloaking of surface structure for dynamic wetting

NASA Astrophysics Data System (ADS)

Shiomi, Junichiro; Nita, Satoshi; Do-Quang, Minh; Wang, Jiayu; Chen, Yu-Chung; Suzuki, Yuji; Amberg, Gustav

2017-11-01

Dynamic wetting problems are fundamental to the understanding of the interaction between liquids and solids. Even in a superficially simple experimental situation, such as a droplet spreading over a dry surface, the result may depend not only on the liquid properties but also strongly on the substrate-surface properties; even for macroscopically smooth surfaces, the microscopic geometrical roughness can be important. In addition, as surfaces may often be naturally charged, or electric fields are used to manipulate fluids, electric effects are crucial components that influence wetting phenomena. Here we investigate the interplay between electric forces and surface structures in dynamic wetting. While surface microstructures can significantly hinder the spreading, we find that the electrostatics can ``cloak'' the microstructures, i.e. deactivate the hindering. We identify the physics in terms of reduction in contact-line friction, which makes the dynamic wetting inertial force dominant and insensitive to the substrate properties. This work was financially supported in part by, the Japan Society for the Promotion of Science, Swedish Governmental Agency for Innovation Systems, and the Japan Science and Technology Agency.

Osmotic Pressure in Ionic Microgel Dispersions

NASA Astrophysics Data System (ADS)

Denton, Alan R.; Tang, Qiyun

2015-03-01

Microgels are microscopic gel particles, typically 10-1000 nm in size, that are swollen by a solvent. Hollow microgels (microcapsules) can encapsulate cargo, such as dye molecules or drugs, in their solvent-filled cavities. Their sensitive response to environmental conditions (e.g., temperature, pH) and influence on flow properties suit microgels to widespread applications in the chemical, pharmaceutical, food, and consumer care industries. When dispersed in water, polyelectrolyte gels become charged through dissociation of counterions. The electrostatic contribution to the osmotic pressure inside and outside of ionic microgels influences particle swelling and bulk materials properties, including thermodynamic, structural, optical, and rheological properties. Within the primitive and cell models of polyelectrolyte solutions, we derive an exact statistical mechanical formula for the contribution of mobile microions to the osmotic pressure within ionic microgels. Using Poisson-Boltzmann theory, we validate this result by explicitly calculating ion distributions across the surface of an ionic microgel and the electrostatic contribution to the osmotic pressure. Within a coarse-grained one-component model, we further chart the limits of the cell model for salty dispersions. This work was supported by the National Science Foundation under Grant No. DMR-1106331.

Electrostatic Induced Stretch Growth of Homogeneous β-Ni(OH)2 on Graphene with Enhanced High-Rate Cycling for Supercapacitors

PubMed Central

Wu, Zhong; Huang, Xiao-Lei; Wang, Zhong-Li; Xu, Ji-Jing; Wang, Heng-Guo; Zhang, Xin-Bo

2014-01-01

Supercapacitors, as one of alternative energy devices, have been characterized by the rapid rate of charging and discharging, and high power density. But they are now challenged to achieve their potential energy density that is related to specific capacitance. Thus it is extremely important to make such materials with high specific capacitances. In this report, we have gained homogenous Ni(OH)2 on graphene by efficiently using of a facile and effective electrostatic induced stretch growth method. The electrostatic interaction triggers advantageous change in morphology and the ordered stacking of Ni(OH)2 nanosheets on graphene also enhances the crystallization of Ni(OH)2. When the as-prepared Ni(OH)2/graphene composite is applied to supercapacitors, they show superior electrochemical properties including high specific capacitance (1503 F g−1 at 2 mV s−1) and excellent cycling stability up to 6000 cycles even at a high scan rate of 50 mV s−1. PMID:24413283

Long-range coupling between ATP-binding and lever-arm regions in myosin via dielectric allostery

NASA Astrophysics Data System (ADS)

Sato, Takato; Ohnuki, Jun; Takano, Mitsunori

2017-12-01

A protein molecule is a dielectric substance, so the binding of a ligand is expected to induce dielectric response in the protein molecule, considering that ligands are charged or polar in general. We previously reported that binding of adenosine triphosphate (ATP) to molecular motor myosin actually induces such a dielectric response in myosin due to the net negative charge of ATP. By this dielectric response, referred to as "dielectric allostery," spatially separated two regions in myosin, the ATP-binding region and the actin-binding region, are allosterically coupled. In this study, from the statistically stringent analyses of the extensive molecular dynamics simulation data obtained in the ATP-free and the ATP-bound states, we show that there exists the dielectric allostery that transmits the signal of ATP binding toward the distant lever-arm region. The ATP-binding-induced electrostatic potential change observed on the surface of the main domain induced a movement of the converter subdomain from which the lever arm extends. The dielectric response was found to be caused by an underlying large-scale concerted rearrangement of the electrostatic bond network, in which highly conserved charged/polar residues are involved. Our study suggests the importance of the dielectric property for molecular machines in exerting their function.

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

Adsorption of weak polyelectrolytes on charged nanoparticles. Impact of salt valency, pH, and nanoparticle charge density. Monte Carlo simulations.

PubMed

Carnal, Fabrice; Stoll, Serge

2011-10-27

Complex formation between a weak flexible polyelectrolyte chain and one positively charged nanoparticle in presence of explicit counterions and salt particles is investigated using Monte Carlo simulations. The influence of parameters such as the nanoparticle surface charge density, salt valency, and solution property such as the pH on the chain protonation/deprotonation process and monomer adsorption at the nanoparticle surface are systematically investigated. It is shown that the nanoparticle presence significantly modifies chain acid/base and polyelectrolyte conformational properties. The importance of the attractive electrostatic interactions between the chain and the nanoparticle clearly promotes the chain deprotonation leading, at high pH and nanoparticle charge density, to fully wrapped polyelectrolyte at the nanoparticle surface. When the nanoparticle bare charge is overcompensated by the polyelectrolyte charges, counterions and salt particles condense at the surface of the polyelectrolyte-nanoparticle complex to compensate for the excess of charges providing from the adsorbed polyelectrolyte chain. It is also shown that the complex formation is significantly affected by the salt valency. Indeed, with the presence of trivalent salt cations, competition is observed between the nanoparticle and the trivalent cations. As a result, the amount of adsorbed monomers is less important than in the monovalent and divalent case and chain conformations are different due to the collapse of polyelectrolyte segments around trivalent cations out of the nanoparticle adsorption layer.

A quantum mechanical analysis of the light-harvesting complex 2 (LH2) from purple photosynthetic bacteria: insights into the electrostatic effects of transmembrane helices.

PubMed

Pichierri, Fabio

2011-02-01

We perform a quantum mechanical study of the peptides that are part of the LH2 complex from Rhodopseudomonas acidophila, a non-sulfur purple bacteria that has the ability of producing chemical energy from photosynthesis. The electronic structure calculations indicate that the transmembrane helices of these peptides are characterized by dipole moments with a magnitude of about 150D. When the full nonamer assembly made of 18 peptides is considered, then a macrodipole of magnitude 806D is built up from the vector sum of each monomer dipole. The macrodipole is oriented normal to the membrane plane and with the positive tip toward the cytoplasm thereby indicating that the electronic charge of the protein scaffold is polarized toward the periplasm. The results obtained here suggest that the asymmetric charge distribution of the protein scaffold contributes an anisotropic electrostatic environment which differentiates the absorption properties of the bacteriochlorophyll pigments, B800 and B850, embedded in the LH2 complex. Copyright © 2010 Elsevier Ireland Ltd. All rights reserved.

Label-free biosensing with functionalized nanopipette probes.

PubMed

Umehara, Senkei; Karhanek, Miloslav; Davis, Ronald W; Pourmand, Nader

2009-03-24

Nanopipette technology can uniquely identify biomolecules such as proteins based on differences in size, shape, and electrical charge. These differences are determined by the detection of changes in ionic current as the proteins interact with the nanopipette tip coated with probe molecules. Here we show that electrostatic, biotin-streptavidin, and antibody-antigen interactions on the nanopipette tip surface affect ionic current flowing through a 50-nm pore. Highly charged polymers interacting with the glass surface modulated the rectification property of the nanopipette electrode. Affinity-based binding between the probes tethered to the surface and their target proteins caused a change in the ionic current due to a partial blockade or an altered surface charge. These findings suggest that nanopipettes functionalized with appropriate molecular recognition elements can be used as nanosensors in biomedical and biological research.

Gate-tunable electron interaction in high-κ dielectric films

DOE PAGES

Kondovych, Svitlana; Luk’yanchuk, Igor; Baturina, Tatyana I.; ...

2017-02-20

The two-dimensional (2D) logarithmic character of Coulomb interaction between charges and the resulting logarithmic confinement is a remarkable inherent property of high dielectric constant (high-k) thin films with far reaching implications. Most and foremost, this is the charge Berezinskii-Kosterlitz-Thouless transition with the notable manifestation, low-temperature superinsulating topological phase. Here we show that the range of the confinement can be tuned by the external gate electrode and unravel a variety of electrostatic interactions in high-k films. Lastly, our findings open a unique laboratory for the in-depth study of topological phase transitions and a plethora of related phenomena, ranging from criticality ofmore » quantum metal- and superconductor-insulator transitions to the effects of charge-trapping and Coulomb scalability in memory nanodevices.« less

Low power arcjet system spacecraft impacts

NASA Technical Reports Server (NTRS)

Pencil, Eric J.; Sarmiento, Charles J.; Lichtin, D. A.; Palchefsky, J. W.; Bogorad, A. L.

1993-01-01

Potential plume contamination of spacecraft surfaces was investigated by positioning spacecraft material samples relative to an arcjet thruster. Samples in the simulated solar array region were exposed to the cold gas arcjet plume for 40 hrs to address concerns about contamination by backstreaming diffusion pump oil. Except for one sample, no significant changes were measured in absorptance and emittance within experimental error. Concerns about surface property degradation due to electrostatic discharges led to the investigation of the discharge phenomenon of charged samples during arcjet ignition. Short duration exposure of charged samples demonstrated that potential differences are consistently and completely eliminated within the first second of exposure to a weakly ionized plume. The spark discharge mechanism was not the discharge phenomenon. The results suggest that the arcjet could act as a charge control device on spacecraft.

High-Fidelity Simulations of Electrically-Charged Atomizing Diesel-Type Jets

NASA Astrophysics Data System (ADS)

Gaillard, Benoit; Owkes, Mark; van Poppel, Bret

2015-11-01

Combustion of liquid fuels accounts for over a third of the energy usage today. Improving efficiency of combustion systems is critical to meet the energy needs while limiting environmental impacts. Additionally, a shift away from traditional fossil fuels to bio-derived alternatives requires fuel injection systems that can atomize fuels with a wide range of properties. In this work, the potential benefits of electrically-charged atomization is investigated using numerical simulations. Particularly, the electrostatic forces on the hydrodynamic jet are quantified and the impact of the forces is analyzed by comparing simulations of Diesel-type jets at realistic flow conditions. The simulations are performed using a state-of-the-art numerical framework that globally conserves mass, momentum, and the electric charge density even at the gas-liquid interface where discontinuities exist.

Chargeability measurements of selected pharmaceutical dry powders to assess their electrostatic charge control capabilities.

PubMed

Ramirez-Dorronsoro, Juan-Carlos; Jacko, Robert B; Kildsig, Dane O

2006-01-01

The purpose of this study was to develop an instrument (the Purdue instrument) and the corresponding methodologies to measure the electrostatic charge development (chargeability) of dry powders when they are in dynamic contact with stainless steel surfaces. The system used an inductive noncontact sensor located inside an aluminum Faraday cage and was optimized to measure the charging capabilities of a fixed volume of powder (0.5 cc). The chargeability of 5,5-diphenyl-hydantoin, calcium sulfate dihydrate, cimetidine, 3 grades of colloidal silicon dioxide, magnesium stearate, 4 grades of microcrystalline cellulose, salicylic acid, sodium carbonate, sodium salicylate, spray-dried lactose, and sulfinpyrazone were tested at 4 linear velocities, and the particle size distribution effect was assessed for 3 different grades of colloidal silicon dioxide and 4 different grades of microcrystalline cellulose. The chargeability values exhibited a linear relationship for the range of velocities studied, with colloidal silicon dioxide exhibiting the maximum negative chargeability and with spray-dried lactose being the only compound to exhibit positive chargeability. The instrument sensitivity was improved by a factor of 2 over the first generation version, and the electrostatic charge measurements were reproducible with relative standard deviations ranging from nondetectable to 33.7% (minimum of 3 replicates). These results demonstrate the feasibility of using the Purdue instrument to measure the electrostatic charge control capabilities of pharmaceutical dry powders with a reasonable level of precision.

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.

Controlling Charged Particles with Inhomogeneous Electrostatic Fields

NASA Technical Reports Server (NTRS)

Herrero, Federico A. (Inventor)

2016-01-01

An energy analyzer for a charged-particle spectrometer may include a top deflection plate and a bottom deflection plate. The top and bottom deflection plates may be non-symmetric and configured to generate an inhomogeneous electrostatic field when a voltage is applied to one of the top or bottom deflection plates. In some instances, the top and bottom deflection plates may be L-shaped deflection plates.

Prospective Teachers' Difficulties in Interpreting Elementary Phenomena of Electrostatic Interactions: Indicators of the Status of Their Intuitive Ideas

ERIC Educational Resources Information Center

Criado, Ana Maria; Garcia-Carmona, Antonio

2010-01-01

Student teachers were tested before and after a teaching unit on electrostatic interactions in an attempt to consider their intuitive ideas and concept development. A study was made of students' explanations of basic interactions: those between two charged bodies, and those between a charged body and a neutral body. Two indicators of the cognitive…

A combined electronegativity equalization and electrostatic potential fit method for the determination of atomic point charges.

PubMed

Berente, Imre; Czinki, Eszter; Náray-Szabó, Gábor

2007-09-01

We report an approach for the determination of atomic monopoles of macromolecular systems using connectivity and geometry parameters alone. The method is appropriate also for the calculation of charge distributions based on the quantum mechanically determined wave function and does not suffer from the mathematical instability of other electrostatic potential fit methods. Copyright 2007 Wiley Periodicals, Inc.

Computer simulations of dendrimer-polyelectrolyte complexes.

PubMed

Pandav, Gunja; Ganesan, Venkat

2014-08-28

We carry out a systematic analysis of static properties of the clusters formed by complexation between charged dendrimers and linear polyelectrolyte (LPE) chains in a dilute solution under good solvent conditions. We use single chain in mean-field simulations and analyze the structure of the clusters through radial distribution functions of the dendrimer, cluster size, and charge distributions. The effects of LPE length, charge ratio between LPE and dendrimer, the influence of salt concentration, and the dendrimer generation number are examined. Systems with short LPEs showed a reduced propensity for aggregation with dendrimers, leading to formation of smaller clusters. In contrast, larger dendrimers and longer LPEs lead to larger clusters with significant bridging. Increasing salt concentration was seen to reduce aggregation between dendrimers as a result of screening of electrostatic interactions. Generally, maximum complexation was observed in systems with an equal amount of net dendrimer and LPE charges, whereas either excess LPE or dendrimer concentrations resulted in reduced clustering between dendrimers.

Is the ;Earth-ionosphere capacitor; a valid component in the atmospheric global electric circuit?

NASA Astrophysics Data System (ADS)

Haldoupis, Christos; Rycroft, Michael; Williams, Earle; Price, Colin

2017-11-01

This paper examines whether the Earth-ionosphere capacitor (EIC) model is correct, by comparing observed atmospheric electrical properties with those expected for a spherical capacitor, as defined in electrostatics. The comparisons suggest that the EIC concept cannot be reconciled with, and hence cannot account for, the observations, particularly the rapid reduction of the atmospheric electric field with height that is measured. This means that the spherical EIC concept is incorrect by being too simplistic; it is thus misleading. The reason for this flawed concept is simple: the model disregards the non-uniform conductivity of the atmosphere which requires the presence of a net positive charge in the lower atmosphere that equals in magnitude the Earth's negative charge. This positive charge shields the action of the Earth's negative charge from polarizing the ionosphere positively. Thus, the lower D region ionosphere remains electrically neutral, which makes the EIC concept inappropriate.

The interplay between screening properties and colloid anisotropy: towards a reliable pair potential for disc-like charged particles.

PubMed

Agra, R; Trizac, E; Bocquet, L

2004-12-01

The electrostatic potential of a highly charged disc (clay platelet) in an electrolyte is investigated in detail. The corresponding non-linear Poisson-Boltzmann (PB) equation is solved numerically, and we show that the far-field behaviour (relevant for colloidal interactions in dilute suspensions) is exactly that obtained within linearized PB theory, with the surface boundary condition of a uniform potential. The latter linear problem is solved by a new semi-analytical procedure and both the potential amplitude (quantified by an effective charge) and potential anisotropy coincide closely within PB and linearized PB, provided the disc bare charge is high enough. This anisotropy remains at all scales; it is encoded in a function that may vary over several orders of magnitude depending on the azimuthal angle under which the disc is seen. The results allow to construct a pair potential for discs interaction, that is strongly orientation dependent.

Sferics

NASA Technical Reports Server (NTRS)

Pierce, E. T.

1969-01-01

The properties of sferics (the electric and magnetic fields generated by electrified clouds and lightning flashes) are briefly surveyed; the source disturbance and the influence of propagation being examined. Methods of observing sferics and their meteorological implications are discussed. It is concluded that close observations of electrostatic and radiation fields are very informative, respectively, upon the charge distribution and spark processes in a cloud; that ground-level sferics stations can accurately locate the positions of individual lightning flashes and furnish valuable knowledge on the properties of the discharges; but that satellite measurements only provide general information on the level of thundery activity over large geographical regions.

Electrostatically Accelerated Encounter and Folding for Facile Recognition of Intrinsically Disordered Proteins

PubMed Central

Ganguly, Debabani; Zhang, Weihong; Chen, Jianhan

2013-01-01

Achieving facile specific recognition is essential for intrinsically disordered proteins (IDPs) that are involved in cellular signaling and regulation. Consideration of the physical time scales of protein folding and diffusion-limited protein-protein encounter has suggested that the frequent requirement of protein folding for specific IDP recognition could lead to kinetic bottlenecks. How IDPs overcome such potential kinetic bottlenecks to viably function in signaling and regulation in general is poorly understood. Our recent computational and experimental study of cell-cycle regulator p27 (Ganguly et al., J. Mol. Biol. (2012)) demonstrated that long-range electrostatic forces exerted on enriched charges of IDPs could accelerate protein-protein encounter via “electrostatic steering” and at the same time promote “folding-competent” encounter topologies to enhance the efficiency of IDP folding upon encounter. Here, we further investigated the coupled binding and folding mechanisms and the roles of electrostatic forces in the formation of three IDP complexes with more complex folded topologies. The surface electrostatic potentials of these complexes lack prominent features like those observed for the p27/Cdk2/cyclin A complex to directly suggest the ability of electrostatic forces to facilitate folding upon encounter. Nonetheless, similar electrostatically accelerated encounter and folding mechanisms were consistently predicted for all three complexes using topology-based coarse-grained simulations. Together with our previous analysis of charge distributions in known IDP complexes, our results support a prevalent role of electrostatic interactions in promoting efficient coupled binding and folding for facile specific recognition. These results also suggest that there is likely a co-evolution of IDP folded topology, charge characteristics, and coupled binding and folding mechanisms, driven at least partially by the need to achieve fast association kinetics for cellular signaling and regulation. PMID:24278008

Modulating capacitive response of MoS2 flake by controlled nanostructuring through focused laser irradiation.

PubMed

Rani, Renu; Kundu, Anirban; Balal, Mohammad; Sheet, Goutam; Hazra, Kiran Shankar

2018-08-24

Unlike graphene nanostructures, various physical properties of nanostructured MoS 2 have remained unexplored due to the lack of established fabrication routes. Herein, we have reported unique electrostatic properties of MoS 2 nanostructures, fabricated in a controlled manner of different geometries on 2D flake by using focused laser irradiation technique. Electrostatic force microscopy has been carried out on MoS 2 nanostructures by varying tip bias voltage and lift height. The analysis depicts no contrast flip in phase image of the patterned nanostructure due to the absence of free surface charges. However, prominent change in phase shift at the patterned area is observed. Such contrast changes signify the capacitive interaction between tip and nanostructures at varying tip bias voltage and lift height, irrespective of their shape and size. Such unperturbed capacitive behavior of the MoS 2 nanostructures offer modulation of capacitance in periodic array on 2D MoS 2 flake for potential application in capacitive devices.

Substituent influence on the structural, vibrational and electronic properties of 2,5-dihydrothiophene-1,1-dioxide by experimental and DFT methods.

PubMed

Arjunan, V; Thirunarayanan, S; Durga Devi, G; Mohan, S

2015-11-05

Spectroscopic and theoretical quantum chemical studies of 2,5-dihydrothiophene-1,1-dioxide and 3-methyl-2,5-dihydrothiophene-1,1-dioxide have been carried out by FTIR and FT-Raman spectral techniques along with B3LYP methods. The geometry of the compounds have been optimised by B3LYP method with 6-311++G(∗∗) and cc-pVTZ basis sets. The geometrical parameters obtained at B3LYP levels have been compared with the experimental values. Molecular electrostatic potential surface, total electron density distribution and frontier molecular orbital are constructed at B3LYP/cc-pVTZ level to understand the electronic properties. The charge density distribution and sites of chemical reactivity of the molecules have been obtained by mapping electron density isosurface with electrostatic potential surfaces. Natural bond orbital analysis of the molecules are carried out and the occupancies and the atomic hybrid contributions are calculated. Copyright © 2015 Elsevier B.V. All rights reserved.

Deppdb--DNA electrostatic potential properties database: electrostatic properties of genome DNA.

PubMed

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

2010-06-01

The electrostatic properties of genome DNA influence its interactions with different proteins, in particular, the regulation of transcription by RNA-polymerases. DEPPDB--DNA Electrostatic Potential Properties Database--was developed to hold and provide all available information on the electrostatic properties of genome DNA combined with its sequence and annotation of biological and structural properties of genome elements and whole genomes. Genomes in DEPPDB are organized on a taxonomical basis. Currently, the database contains all the completely sequenced bacterial and viral genomes according to NCBI RefSeq. General properties of the genome DNA electrostatic potential profile and principles of its formation are revealed. This potential correlates with the GC content but does not correspond to it exactly and strongly depends on both the sequence arrangement and its context (flanking regions). Analysis of the promoter regions for bacterial and viral RNA polymerases revealed a correspondence between the scale of these proteins' physical properties and electrostatic profile patterns. We also discovered a direct correlation between the potential value and the binding frequency of RNA polymerase to DNA, supporting the idea of the role of electrostatics in these interactions. This matches a pronounced tendency of the promoter regions to possess higher values of the electrostatic potential.

Performance of Electrostatic Dust Collectors (EDCs) for Endotoxin Assessment in Homes: Effect of Mailing, Placement, Heating and Electrostatic Charge

PubMed Central

Kilburg-Basnyat, Brita; Metwali, Nervana; Thorne, Peter S.

2016-01-01

Electrostatic Dust Collectors (EDCs) are in use for passive sampling of bioaerosols, but particular aspects of their performance have not yet been evaluated. This study investigated the effect of mailing EDCs on endotoxin loading and the effect of EDC deployment in front of and away from heated ventilation on endotoxin sampling. Endotoxin sampling efficiency of heated and unheated EDC cloths was also evaluated. Cross-country express mailing of dust-spiked EDCs yielded no significant changes in endotoxin concentrations compared to dust-only samples for both high spiked-EDCs (p=0.30) and low spiked-EDCs (p=0.36). EDCs were also deployed in 20 identical apartments with one EDC placed in front of the univent heater in each apartment and contemporaneous EDC placed on the built-in bookshelf in each apartment. The endotoxin concentrations were significantly different (p=0.049) indicating that the placement of EDC does impact endotoxin sampling. Heated and unheated EDCs were deployed for 7 days in pairs in farm homes. There was a significant difference between endotoxin concentrations (p=0.027) indicating that heating EDCs may diminish their electrostatic capabilities and impact endotoxin sampling. The last study investigated the electrostatic charge of 12 heated and 12 unheated EDC cloths. There was a significant difference in charge (p=0.009) which suggests that heating EDC cloths may make them less effective for sampling. In conclusion, EDCs can be mailed to and from deployment sites, EDC placement in relationship to ventilation is crucial, and heating EDCs reduces their electrostatic charge which may diminish their endotoxin sampling capabilities. PMID:26325020

cDPD: A new dissipative particle dynamics method for modeling electrokinetic phenomena at the mesoscale

NASA Astrophysics Data System (ADS)

Deng, Mingge; Li, Zhen; Borodin, Oleg; Karniadakis, George Em

2016-10-01

We develop a "charged" dissipative particle dynamics (cDPD) model for simulating mesoscopic electrokinetic phenomena governed by the stochastic Poisson-Nernst-Planck and the Navier-Stokes equations. Specifically, the transport equations of ionic species are incorporated into the DPD framework by introducing extra degrees of freedom and corresponding evolution equations associated with each DPD particle. Diffusion of ionic species driven by the ionic concentration gradient, electrostatic potential gradient, and thermal fluctuations is captured accurately via pairwise fluxes between DPD particles. The electrostatic potential is obtained by solving the Poisson equation on the moving DPD particles iteratively at each time step. For charged surfaces in bounded systems, an effective boundary treatment methodology is developed for imposing both the correct hydrodynamic and electrokinetics boundary conditions in cDPD simulations. To validate the proposed cDPD model and the corresponding boundary conditions, we first study the electrostatic structure in the vicinity of a charged solid surface, i.e., we perform cDPD simulations of the electrostatic double layer and show that our results are in good agreement with the well-known mean-field theoretical solutions. We also simulate the electrostatic structure and capacity densities between charged parallel plates in salt solutions with different salt concentrations. Moreover, we employ the proposed methodology to study the electro-osmotic and electro-osmotic/pressure-driven flows in a micro-channel. In the latter case, we simulate the dilute poly-electrolyte solution drifting by electro-osmotic flow in a micro-channel, hence demonstrating the flexibility and capability of this method in studying complex fluids with electrostatic interactions at the micro- and nano-scales.

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

PubMed

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

2015-08-15

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

Biosensors Fabricated through Electrostatic Assembly of Enzymes/Polyelectrolyte Hybrid Layers on Carbon Nanotubes

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

Lin, Yuehe; Liu, Guodong; Wang, Jun

2006-06-01

Carbon nanotubes (CNTs) have emerged as new class of nanomaterials that is receiving considerable interest because of their unique structure, mechanical, and electronic properties. One promising application of CNTs is to fabricate highly sensitive chemo/biosensors.1-4 For construction of these CNT-based sensors, the CNTs first have to be modified with some molecules specific to the interests. Generally, covalent binding, affinity, and electrostatic interaction have been utilized for the modification of CNTs. Among them, the electrostatic method is attractive due to its simplicity and high efficiency. In present work, we have developed highly sensitively amperometric biosensors for glucose, choline, organophosphate pesticide (OPP)more » and nerve agents (NAs) based on electrostatically assembling enzymes on the surface of CNTs. All these biosensors were fabricated by immobilization of enzymes on the negatively charged CNTs surface through alternately assembling a cationic poly(diallydimethylammonium chloride) (PDDA) layer and an enzyme layer. Using this layer-by-layer (LBL) technique, a bioactive nanocomposite film was fabricated on the electrode surface. Owing to the electrocatalytic effect of CNTs, an amplified electrochemical signal was achieved, which leads to low detections limits for glucose, choline, and OPP and NAs.« less

Energetics and Self-Assembly of Amphipathic Peptide Pores in Lipid Membranes

PubMed Central

Zemel, Assaf; Fattal, Deborah R.; Ben-Shaul, Avinoam

2003-01-01

We present a theoretical study of the energetics, equilibrium size, and size distribution of membrane pores composed of electrically charged amphipathic peptides. The peptides are modeled as cylinders (mimicking α-helices) carrying different amounts of charge, with the charge being uniformly distributed over a hydrophilic face, defined by the angle subtended by polar amino acid residues. The free energy of a pore of a given radius, R, and a given number of peptides, s, is expressed as a sum of the peptides' electrostatic charging energy (calculated using Poisson-Boltzmann theory), and the lipid-perturbation energy associated with the formation of a membrane rim (which we model as being semitoroidal) in the gap between neighboring peptides. A simple phenomenological model is used to calculate the membrane perturbation energy. The balance between the opposing forces (namely, the radial free energy derivatives) associated with the electrostatic free energy that favors large R, and the membrane perturbation term that favors small R, dictates the equilibrium properties of the pore. Systematic calculations are reported for circular pores composed of various numbers of peptides, carrying different amounts of charge (1–6 elementary, positive charges) and characterized by different polar angles. We find that the optimal R's, for all (except, possibly, very weakly) charged peptides conform to the “toroidal” pore model, whereby a membrane rim larger than ∼1 nm intervenes between neighboring peptides. Only weakly charged peptides are likely to form “barrel-stave” pores where the peptides essentially touch one another. Treating pore formation as a two-dimensional self-assembly phenomenon, a simple statistical thermodynamic model is formulated and used to calculate pore size distributions. We find that the average pore size and size polydispersity increase with peptide charge and with the amphipathic polar angle. We also argue that the transition of peptides from the adsorbed to the inserted (membrane pore) state is cooperative and thus occurs rather abruptly upon a change in ambient conditions. PMID:12668433

Equilibrium charge distribution on a finite straight one-dimensional wire

NASA Astrophysics Data System (ADS)

Batle, Josep; Ciftja, Orion; Abdalla, Soliman; Elhoseny, Mohamed; Alkhambashi, Majid; Farouk, Ahmed

2017-09-01

The electrostatic properties of uniformly charged regular bodies are prominently discussed on college-level electromagnetism courses. However, one of the most basic problems of electrostatics that deals with how a continuous charge distribution reaches equilibrium is rarely mentioned at this level. In this work we revisit the problem of equilibrium charge distribution on a straight one-dimensional (1D) wire with finite length. The majority of existing treatments in the literature deal with the 1D wire as a limiting case of a higher-dimensional structure that can be treated analytically for a Coulomb interaction potential between point charges. Surprisingly, different models (for instance, an ellipsoid or a cylinder model) may lead to different results, thus there is even some ambiguity on whether the problem is well-posed. In this work we adopt a different approach where we do not start with any higher-dimensional body that reduces to a 1D wire in the appropriate limit. Instead, our starting point is the obvious one, a finite straight 1D wire that contains charge. However, the new tweak in the model is the assumption that point charges interact with each other via a non-Coulomb power-law interaction potential. This potential is well-behaved, allows exact analytical results and approaches the standard Coulomb interaction potential as a limit. The results originating from this approach suggest that the equilibrium charge distribution for a finite straight 1D wire is a uniform charge density when the power-law interaction potential approaches the Coulomb interaction potential as a suitable limit. We contrast such a finding to results obtained using a different regularised logarithmic interaction potential which allows exact treatment in 1D. The present self-contained material may be of interest to instructors teaching electromagnetism as well as students who will discover that simple-looking problems may sometimes pose important scientific challenges.

Measurement of the trapping and detrapping properties of polymers in relation with their microstructure

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

Vallayer, B.; Hourquebie, P.; Marsacq, D.

1996-12-31

In the field of Space Charge Physics, the role of electrical traps on space charge behavior and therefore on the breakdown properties has been now well-established. However, the traps in polymers are very difficult to define compared to the case of ceramics for which a lot of studies have been performed. A new specific method for measuring the trapping and detrapping properties of dielectric materials has been developed. This method allows to characterize the electrostatic state of an insulating sample after irradiation by a high energy electron beam. The authors discuss the basis of the method and its general possibilitiesmore » to measure the breakdown relevant parameters as the secondary electron yield for instance. Moreover, the method has been used on several polymers as HDPE and LDPE. The difference of trapping properties between those materials can be explained by microstructure evolutions (crystallinity ratio) due to a difference of the branching rate. This difference of trapping and detrapping properties of these two polymers could be connected to the breakdown behavior of the two materials which is known to be very different.« less

Discrete Element Modeling of Triboelectrically Charged Particles

NASA Technical Reports Server (NTRS)

Hogue, Michael D.; Calle, Carlos I.; Weitzman, Peter S.; Curry, David R.

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 carry out 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, 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. While simple Coulombic force between two particles is well understood, its operation in an ensemble of particles is more complex. When the tribocharging of particles and surfaces due to frictional contact is also considered, it is necessary to consider longer range of interaction of particles in response to electrostatic charging. The standard DEM algorithm accounts for particle mechanical properties and inertia as a function of particle shape and mass. If fluid drag is neglected, then particle dynamics are governed by contact between particles, between particles and equipment surfaces and gravity forces. Consideration of particle charge and any tribocharging and electric field effects requires calculation of the forces due to these effects.

Unveiling the Mode of Interaction of Berberine Alkaloid in Different Supramolecular Confined Environments: Interplay of Surface Charge between Nano-Confined Charged Layer and DNA.

PubMed

Kundu, Niloy; Roy, Arpita; Banik, Debasis; Sarkar, Nilmoni

2016-02-18

In this Article, we demonstrate a detailed characterization of binding interaction of berberine chloride (BBCl) with calf-thymus DNA (CT-DNA) in buffer solution as well as in two differently charged reverse micelles (RMs). The photophyscial properties of this alkaloid have been modulated within these microheterogeneous bioassemblies. The mode of binding of this alkaloid with DNA is of debate to date. However, fluorescence spectroscopic measurements, circular dichroism (CD) measurement, and temperature-dependent study unambiguously establish that BBCl partially intercalates into the DNA base pairs. The nonplanarity imposed by partial saturation in their structure causes the nonclassical types of intercalation into DNA. Besides the intercalation, electrostatic interactions also play a significant role in the binding between BBCl and DNA. DNA structure turns into a condensed form after encapsulation into RMs, which is followed by the CD spectra and microscopy study. The probe location and dynamics in the nanopool of the RMs depended on the electrostatic interaction between the charged surfactants and cationic berberine. The structural alteration of CT-DNA from B form to condensed form and the interplay of surface charge between RMs and DNA determine the interaction between the alkaloid and DNA in RMs. Time-resolved study and fluorescence anisotropy measurements successfully provide the binding interaction of BBCl in the nanopool of the RMs in the absence and in the presence of DNA. This study motivates us to judge further the potential applicability of this alkaloid in other biological systems or other biomimicking organized assemblies.

Electrostatic Charging of the Pathfinder Rover

NASA Technical Reports Server (NTRS)

Siebert, Mark W.; Kolecki, Joseph C.

1996-01-01

The Mars Pathfinder mission will send a lander and a rover to the martian surface. Because of the extremely dry conditions on Mars, electrostatic charging of the rover is expected to occur as it moves about. Charge accumulation may result in high electrical potentials and discharge through the martian atmosphere. Such discharge could interfere with the operation of electrical elements on the rover. A strategy was sought to mitigate this charge accumulation as a precautionary measure. Ground tests were performed to demonstrate charging in laboratory conditions simulating the surface conditions expected at Mars. Tests showed that a rover wheel, driven at typical rover speeds, will accumulate electrical charge and develop significant electrical potentials (average observed, 110 volts). Measurements were made of wheel electrical potential, and wheel capacitance. From these quantities, the amount of absolute charge was estimated. An engineering solution was developed and recommended to mitigate charge accumulation. That solution has been implemented on the actual rover.

Charging and Screening in Nonpolar Solutions of Nonionizable Surfactants

NASA Astrophysics Data System (ADS)

Behrens, Sven

2010-03-01

Nonpolar liquids do not easily accommodate electric charges, but surfactant additives are often found to dramatically increase the solution conductivity and promote surface charging of suspended colloid particles. Such surfactant-mediated electrostatic effects have been associated with equilibrium charge fluctuations among reverse surfactant micelles and in some cases with the statistically rare ionization of individual surfactant molecules. Here we present experimental evidence that even surfactants without any ionizable group can mediate charging and charge screening in nonpolar oils, and that they can do so at surfactant concentrations well below the critical micelle concentration (cmc). Precision conductometry, light scattering, and Karl-Fischer titration of sorbitan oleate solutions in hexane, paired with electrophoretic mobility measurements on suspended polymer particles, reveal a distinctly electrostatic action of the surfactant. We interpret our observations in terms of a charge fluctuation model and argue that the observed charging processes are likely facilitated, but not limited, by the presence of ionizable impurities.

Polyelectrolytes and Their Biological Interactions

PubMed Central

Katchalsky, A.

1964-01-01

Polyelectrolytes are water-soluble electrically charged polymers. Their properties are determined by the interplay of the electrical forces, the Brownian motion of the macromolecular chain, and intermolecular Van der Waals forces. Charged polyacids or polybases are stretched by the electrostatic forces, as evidenced by increase in solution viscosity, or by the stretching of polyelectrolyte gels. The electrical field of the polyions is neutralized by a dense atmosphere of counter-ions. The counter-ion attraction to the polyions is expressed by a reduction of the osmotic activity of the polyion—the osmotic pressure being only 15 to 20 per cent of the ideal in highly charged polyelectrolytes neutralized by monovalent counter-ions, and as low as 1 to 3 per cent of the ideal for polyvalent counter-ions. Since the ionic atmosphere is only slightly dependent on added low molecular salt, the osmotic pressure of polyelectrolyte salt mixtures is approximately equal to the sum of the osmotic pressure of polyelectrolyte and salt alone. Acidic and basic polyelectrolytes interact electrostatically with precipitation at the point of polymeric electroneutrality. At higher salt concentrations the interaction is inhibited by the screening of polymeric fixed charges. The importance of these interactions in enzymatic processes is discussed. The electrical double layer is polarizable as may be deduced from dielectric and conductometric studies. The polarizability leads to strong dipole formation in an electrical field. These macromolecular dipoles may play a role in the adsorption of polyelectrolytes on charged surfaces. The final part of the paper is devoted to interactions of polyelectrolytes with cell membranes and the gluing of cells to higher aggregates by charged biocolloids. ImagesFigure 17Figure 18Figure 19Figure 20 PMID:14104085

Loop Electrostatics Asymmetry Modulates the Preexisting Conformational Equilibrium in Thrombin.

PubMed

Pozzi, Nicola; Zerbetto, Mirco; Acquasaliente, Laura; Tescari, Simone; Frezzato, Diego; Polimeno, Antonino; Gohara, David W; Di Cera, Enrico; De Filippis, Vincenzo

2016-07-19

Thrombin exists as an ensemble of active (E) and inactive (E*) conformations that differ in their accessibility to the active site. Here we show that redistribution of the E*-E equilibrium can be achieved by perturbing the electrostatic properties of the enzyme. Removal of the negative charge of the catalytic Asp102 or Asp189 in the primary specificity site destabilizes the E form and causes a shift in the 215-217 segment that compromises substrate entrance. Solution studies and existing structures of D102N document stabilization of the E* form. A new high-resolution structure of D189A also reveals the mutant in the collapsed E* form. These findings establish a new paradigm for the control of the E*-E equilibrium in the trypsin fold.

A Graphics Processing Unit Implementation of Coulomb Interaction in Molecular Dynamics.

PubMed

Jha, Prateek K; Sknepnek, Rastko; Guerrero-García, Guillermo Iván; Olvera de la Cruz, Monica

2010-10-12

We report a GPU implementation in HOOMD Blue of long-range electrostatic interactions based on the orientation-averaged Ewald sum scheme, introduced by Yakub and Ronchi (J. Chem. Phys. 2003, 119, 11556). The performance of the method is compared to an optimized CPU version of the traditional Ewald sum available in LAMMPS, in the molecular dynamics of electrolytes. Our GPU implementation is significantly faster than the CPU implementation of the Ewald method for small to a sizable number of particles (∼10(5)). Thermodynamic and structural properties of monovalent and divalent hydrated salts in the bulk are calculated for a wide range of ionic concentrations. An excellent agreement between the two methods was found at the level of electrostatic energy, heat capacity, radial distribution functions, and integrated charge of the electrolytes.

From the Biochemistry of Tubulin to the Biophysics of Microtubules

NASA Astrophysics Data System (ADS)

Brown, J. A.; Tuszyński, J. A.

2001-09-01

Mirotubules (MTs) are protein polymers of the cytoskeleton that once fully understood will provide a deeper understanding of many cell functions. Assembly dynamics with the characteristic dynamic instability phenomenon has been intensively investigated over the past two decades and several models have been developed which adequately describe this phenomenon. Since the tubulin structure was imaged by Nogales and Downing, the dipole has been calculated and also the charge distribution on the surface of the protein together with a hydrophobicity plot. However, it still remains to be seen how the dipole changes upon the conformational change due to GTP hydrolysis. Furthermore, the contribution of the carboxyl terminus to the dipolar and electrostatic properties has not been accounted for. Using the crystallographic data of Nogales and Downing, some properties of the new structure of tubulin were examined. The so called multi-tubulin hypothesis seems to be explained by the differences in the electrostatic potentials produced by various tubulin isotypes produced by only several amino-acid substitutions. Such small changes in the tubulin structure may render the MTs less susceptible to naturally occurring agents which would otherwise bind them and impair their function. The hypothesis of electrostatic binding between protofilaments seems to be well founded. The MT structure has been compared with the previous work, to comment on models of motor protein movement and to consider how isotype changes affect the electrostatic potential surrounding the MT. The nature of binding between the MT and motor proteins also seems to be electrostatic and can be used to explain the stepping of these motors along the MT surface. The overall picture emerging from these studies is that the tubulin's molecular structure and the ensuing microtubular architecture can provide a microscopic-level understanding of the biological function in the cell.

Investigation of Electrobiological Properties of Bioaerosols

NASA Astrophysics Data System (ADS)

Mainelis, G.; Yao, M.; An, H. R.

2004-05-01

Exposure to bioaerosols, especially to pathogenic or allergenic microorganisms, may cause a wide range of respiratory and other health disorders in occupational and general populations. One of bioaerosol characteristics - electric charge - can greatly influence their deposition in sampling lines and collection devices. The magnitude of electric charge carried by inhaled particles can have a significant effect on their deposition in the lung. In addition, electric charge may affect role of bioaerosols as ice and cloud condensation nuclei; charge (or electrical mobility) can control bioaerosol movement in electrical fields, such as created by power lines. Electrical charge is also important for the development of bioaerosol samplers that utilize electrostatics for particle collection - this technique has been shown to be more "gentle" collection method than traditionally used impactors and impingers. Our previous studies have shown that airborne environmental bacteria, such as Pseudomonas fluorescens and B. subtilis var. niger, have a net negative charge, with individual cells carrying as many as 10,000 elementary charge units, which sharply contrasted with low electrical charges carried by non-biological test particles. We have also found that magnitude and polarity of electrical charge can significantly affect viability of sensitive bacteria, such as P. fluorescens. In our continuing exploration of electrobiological properties of bioaerosols, we investigated application of electrostatic collection method for concurrent determination of total and viable bioaerosols, and also analyzed the effect of electrical fields on microbial viability. In our new bioaerosol collector, the biological particles are drawn into the sampler's electrical field and are concurrently deposited on an agar plate for determining viable microorganisms, and into a ELISA plate for determining total collected microorganisms. Experiments with B. subtilis var. niger and P. fluorescens vegetative cells have shown that on average 80 percent of airborne bacteria entering the sampler were removed from the air onto the plates when the sampler operated at 8 L/min and used collection voltage of -1,500V. From 15 to 25 percent of all bacteria entering the sampler were enumerated by the culture technique. Use of electrostatic analysis techniques may require application of strong electrical fields which could be damaging to biological particles. In our experiments, the airborne P. fluorescens bacteria were exposed to electric fields of 10kV/cm for 30 seconds, which did not result in viability reduction. In contrast, more than 90 percent of the P. fluorescens cells have been killed when the microorganisms were first deposited on filters and then exposed to positive electrical field of 15 kV/cm for at least 15 minutes. Electrical fields of 5 and 10 kV/cm also achieved similar effect when bacteria were exposed for 120 min. The exposure of bacteria to negative electrical fields resulted in even higher rates of inactivation. The B. subtilis var. niger bacteria proved to be hardier and 10 percent viability reduction was achieved with the use of 15kV/min for 2 hours. The obtained results demonstrate the importance of electrical charges and fields in behavior, collection and control of bioaerosols. The field studies will have to be performed to confirm laboratory findings.

A Technology-Enhanced Unit of Modeling Static Electricity: Integrating scientific explanations and everyday observations

NASA Astrophysics Data System (ADS)

Shen, Ji; Linn, Marcia C.

2011-08-01

What trajectories do students follow as they connect their observations of electrostatic phenomena to atomic-level visualizations? We designed an electrostatics unit, using the knowledge integration framework to help students link observations and scientific ideas. We analyze how learners integrate ideas about charges, charged particles, energy, and observable events. We compare learning enactments in a typical school and a magnet school in the USA. We use pre-tests, post-tests, embedded notes, and delayed post-tests to capture the trajectories of students' knowledge integration. We analyze how visualizations help students grapple with abstract electrostatics concepts such as induction. We find that overall students gain more sophisticated ideas. They can interpret dynamic, interactive visualizations, and connect charge- and particle-based explanations to interpret observable events. Students continue to have difficulty in applying the energy-based explanation.

Electrostatic Interactions and Self-Assembly in Polymeric Systems

NASA Astrophysics Data System (ADS)

Dobrynin, Andrey

Electrostatic interactions between macroions play an important role in different areas ranging from materials science to biophysics. They are main driving forces behind layer-by-layer assembly technique that allows self-assembly of multilayer films from synthetic polyelectrolytes, DNA, proteins and nanoparticles. They are responsible for complexation and reversible gelation between polyelectrolytes and proteins. In this talk, using results of the molecular dynamics simulations and analytical calculations, I will demonstrate what effect electrostatic interactions, counterion condensation and polymer solvent affinity have on a collapse of polyelectrolyte chain in a poor solvent conditions for the polymer backbone, on complexations and reversible gelation between polyelectrolytes and polyamholytes (unstructured proteins), on microphase separation transitions in spherical and planar charged brushes, and on a layer-by-layer assembly of charged nanoparticles and linear polyelectrolytes on charged surfaces. NSF DMR-1004576 DMR-1409710.

Influence of ionic strength and surfactant concentration on electrostatic surfacial assembly of cetyltrimethylammonium bromide-capped gold nanorods on fully immersed glass.

PubMed

Ferhan, Abdul Rahim; Guo, Longhua; Kim, Dong-Hwan

2010-07-20

The effect of ionic strength as well as surfactant concentration on the surface assembly of cetyltrimethylammonium bromide (CTAB)-capped gold nanorods (GNRs) has been studied. Glass substrates were modified to yield a net negative charge through electrostatic coating of polystyrenesulfonate (PSS) over a self-assembled monolayer (SAM) of positively charged aminopropyltriethoxysilane (APTS). The substrates were then fully immersed in GNR solutions at different CTAB concentrations and ionic strengths. Under slightly excess CTAB concentrations, it was observed that the density of GNRs immobilized on a substrate was predictably tunable through the adjustment of NaCl concentration over a wide range. Motivated by the experimental observation, we hypothesize that electrostatic shielding of charges around the GNRs affects the density of GNR immobilization. This model ultimately explains that at moderate to high CTAB concentrations a second electrostatic shielding effect contributed by excess CTAB molecules occurs, resulting in a parabolic trend of nanorod surface density when ionic strength is continually increased. In contrast, at a low CTAB concentration, the effect of ionic strength becomes much less significant due to insufficient CTAB molecules to provide for the second electrostatic shielding effect. The tunability of electrostatic-based surface assembly of GNRs enables the attainment of a dense surface assembly of nanorods without significant removal of CTAB or any other substituted stabilizing agent, both of which could compromise the stability and morphology of GNRs in solution. An additional study performed to investigate the robustness of such electrostatic-based surface assembly also proved its reliability to be used as biosensing platforms.

Electrostatic effects in unfolded staphylococcal nuclease

PubMed Central

Fitzkee, Nicholas C.; García-Moreno E, Bertrand

2008-01-01

Structure-based calculations of pK a values and electrostatic free energies of proteins assume that electrostatic effects in the unfolded state are negligible. In light of experimental evidence showing that this assumption is invalid for many proteins, and with increasing awareness that the unfolded state is more structured and compact than previously thought, a detailed examination of electrostatic effects in unfolded proteins is warranted. Here we address this issue with structure-based calculations of electrostatic interactions in unfolded staphylococcal nuclease. The approach involves the generation of ensembles of structures representing the unfolded state, and calculation of Coulomb energies to Boltzmann weight the unfolded state ensembles. Four different structural models of the unfolded state were tested. Experimental proton binding data measured with a variant of nuclease that is unfolded under native conditions were used to establish the validity of the calculations. These calculations suggest that weak Coulomb interactions are an unavoidable property of unfolded proteins. At neutral pH, the interactions are too weak to organize the unfolded state; however, at extreme pH values, where the protein has a significant net charge, the combined action of a large number of weak repulsive interactions can lead to the expansion of the unfolded state. The calculated pK a values of ionizable groups in the unfolded state are similar but not identical to the values in small peptides in water. These studies suggest that the accuracy of structure-based calculations of electrostatic contributions to stability cannot be improved unless electrostatic effects in the unfolded state are calculated explicitly. PMID:18227429

Evaluation of a combined electrostatic and magnetostatic configuration for active space-radiation shielding

NASA Astrophysics Data System (ADS)

Joshi, Ravindra P.; Qiu, Hao; Tripathi, Ram K.

2013-05-01

Developing successful and optimal solutions to mitigating the hazards of severe space radiation in deep space long duration missions is critical for the success of deep-space explorations. A recent report (Tripathi et al., 2008) had explored the feasibility of using electrostatic shielding. Here, we continue to extend the electrostatic shielding strategy and examine a hybrid configuration that utilizes both electrostatic and magnetostatic fields. The main advantages of this system are shown to be: (i) a much better shielding and repulsion of incident ions from both solar particle events (SPE) and galactic cosmic rays (GCR), (ii) reductions in the power requirement for re-charging the electrostatic sub-system, and (iii) low requirements of the magnetic fields that are well below the thresholds set for health and safety for long-term exposures. Furthermore, our results show transmission levels reduced to levels as low as 30% for energies around 1000 MeV, and near total elimination of SPE radiation by these hybrid configurations. It is also shown that the power needed to replenish the electrostatic charges due to particle hits from the GCR and SPE radiation is minimal.

Diffuse-charge dynamics of ionic liquids in electrochemical systems.

PubMed

Zhao, Hui

2011-11-01

We employ a continuum theory of solvent-free ionic liquids accounting for both short-range electrostatic correlations and steric effects (finite ion size) [Bazant et al., Phys. Rev. Lett. 106, 046102 (2011)] to study the response of a model microelectrochemical cell to a step voltage. The model problem consists of a 1-1 symmetric ionic liquid between two parallel blocking electrodes, neglecting any transverse transport phenomena. Matched asymptotic expansions in the limit of thin double layers are applied to analyze the resulting one-dimensional equations and study the overall charge-time relation in the weakly nonlinear regime. One important conclusion is that our simple scaling analysis suggests that the length scale √(λ*(D)l*(c)) accurately characterizes the double-layer structure of ionic liquids with strong electrostatic correlations where l*(c) is the electrostatic correlation length (in contrast, the Debye screening length λ*(D) is the primary double-layer length for electrolytes) and the response time of λ(D)(*3/2)L*/(D*l(c)(1/2)) (not λ*(D)L*/D* that is the primary charging time of electrolytes) is the correct charging time scale of ionic liquids with strong electrostatic correlations where D* is the diffusivity and L* is the separation length of the cell. With these two new scales, data of both electric potential versus distance from the electrode and the total diffuse charge versus time collapse onto each individual master curve in the presence of strong electrostatic correlations. In addition, the dependance of the total diffuse charge on steric effects, short-range correlations, and driving voltages is thoroughly examined. The results from the asymptotic analysis are compared favorably with those from full numerical simulations. Finally, the absorption of excess salt by the double layer creates a depletion region outside the double layer. Such salt depletion may bring a correction to the leading order terms and break down the weakly nonlinear analysis. A criterion which justifies the weakly nonlinear analysis is verified with numerical simulations.

Electrostatic demonstration of free-fall weightlessness

NASA Astrophysics Data System (ADS)

Balukovic, Jasmina; Slisko, Josip; Corona Cruz, Adrian

2015-05-01

The phenomena of free-fall weightlessness have been demonstrated to students for many years in a number of different ways. The essential basis of all these demonstrations is the fact that in free-falling, gravitationally accelerated systems, the weight force and weight-related forces (for example, friction and hydrostatic forces) disappear. In this article, an original electrostatic demonstration of weightlessness is presented. A charged balloon fixed at the opening of a plastic container cannot lift a light styrofoam sphere sitting on the bottom when the container is at rest. However, while the system is in free-fall, the sphere becomes weightless and the charged balloon is able to lift it electrostatically.

Transverse-structure electrostatic charged particle beam lens

DOEpatents

Moran, M.J.

1998-10-13

Electrostatic particle-beam lenses using a concentric co-planar array of independently biased rings can be advantageous for some applications. Traditional electrostatic lenses often consist of axial series of biased rings, apertures, or tubes. The science of lens design has devoted much attention to finding axial arrangements that compensate for the substantial optical aberrations of the individual elements. Thus, as with multi-element lenses for light, a multi-element charged-particle lens can have optical behavior that is far superior to that of the individual elements. Transverse multiple-concentric-ring lenses achieve high performance, while also having advantages in terms of compactness and optical versatility. 7 figs.

Transverse-structure electrostatic charged particle beam lens

DOEpatents

Moran, Michael J.

1998-01-01

Electrostatic particle-beam lenses using a concentric co-planar array of independently biased rings can be advantageous for some applications. Traditional electrostatic lenses often consist of axial series of biased rings, apertures, or tubes. The science of lens design has devoted much attention to finding axial arrangements that compensate for the substantial optical aberrations of the individual elements. Thus, as with multi-element lenses for light, a multi-element charged-particle lens can have optical behavior that is far superior to that of the individual elements. Transverse multiple-concentric-ring lenses achieve high performance, while also having advantages in terms of compactness and optical versatility.

Impact of electrostatics on the chemodynamics of highly charged metal-polymer nanoparticle complexes.

PubMed

Duval, Jérôme F L; Farinha, José Paulo S; Pinheiro, José P

2013-11-12

In this work, the impact of electrostatics on the stability constant, the rate of association/dissociation, and the lability of complexes formed between Cd(II), Pb(II), and carboxyl-modified polymer nanoparticles (also known as latex particles) of radius ∼ 50 nm is systematically investigated via electroanalytical measurements over a wide range of pHs and NaNO3 electrolyte concentrations. The corresponding interfacial structure and key electrostatic properties of the particles are independently derived from their electrokinetic response, successfully interpreted using soft particle electrohydrodynamic formalism, and complemented by Förster resonance energy transfer (FRET) analysis. The results underpin the presence of an ∼0.7-1 nm thick permeable and highly charged shell layer at the surface of the polymer nanoparticles. Their electrophoretic mobility further exhibits a minimum versus NaNO3 concentration due to strong polarization of the electric double layer. Integrating these structural and electrostatic particle features with recent theory on chemodynamics of particulate metal complexes yields a remarkable recovery of the measured increase in complex stability with increasing pH and/or decreasing solution salinity. In the case of the strongly binding Pb(II), the discrepancy at pH > 5.5 is unambiguously assigned to the formation of multidendate complexes with carboxylate groups located in the particle shell. With increasing pH and/or decreasing electrolyte concentration, the theory further predicts a kinetically controlled formation of metal complexes and a dramatic loss of their lability (especially for lead) on the time-scale of diffusion toward a macroscopic reactive electrode surface. These theoretical findings are again shown to be in agreement with experimental evidence.

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

Effects of system net charge and electrostatic truncation on all-atom constant pH molecular dynamics.

PubMed

Chen, Wei; Shen, Jana K

2014-10-15

Constant pH molecular dynamics offers a means to rigorously study the effects of solution pH on dynamical processes. Here, we address two critical questions arising from the most recent developments of the all-atom continuous constant pH molecular dynamics (CpHMD) method: (1) What is the effect of spatial electrostatic truncation on the sampling of protonation states? (2) Is the enforcement of electrical neutrality necessary for constant pH simulations? We first examined how the generalized reaction field and force-shifting schemes modify the electrostatic forces on the titration coordinates. Free energy simulations of model compounds were then carried out to delineate the errors in the deprotonation free energy and salt-bridge stability due to electrostatic truncation and system net charge. Finally, CpHMD titration of a mini-protein HP36 was used to understand the manifestation of the two types of errors in the calculated pK(a) values. The major finding is that enforcing charge neutrality under all pH conditions and at all time via cotitrating ions significantly improves the accuracy of protonation-state sampling. We suggest that such finding is also relevant for simulations with particle mesh Ewald, considering the known artifacts due to charge-compensating background plasma. Copyright © 2014 Wiley Periodicals, Inc.

Effects of system net charge and electrostatic truncation on all-atom constant pH molecular dynamics †

PubMed Central

Chen, Wei; Shen, Jana K.

2014-01-01

Constant pH molecular dynamics offers a means to rigorously study the effects of solution pH on dynamical processes. Here we address two critical questions arising from the most recent developments of the all-atom continuous constant pH molecular dynamics (CpHMD) method: 1) What is the effect of spatial electrostatic truncation on the sampling of protonation states? 2) Is the enforcement of electrical neutrality necessary for constant pH simulations? We first examined how the generalized reaction field and force shifting schemes modify the electrostatic forces on the titration coordinates. Free energy simulations of model compounds were then carried out to delineate the errors in the deprotonation free energy and salt-bridge stability due to electrostatic truncation and system net charge. Finally, CpHMD titration of a mini-protein HP36 was used to understand the manifestation of the two types of errors in the calculated pK a values. The major finding is that enforcing charge neutrality under all pH conditions and at all time via co-titrating ions significantly improves the accuracy of protonation-state sampling. We suggest that such finding is also relevant for simulations with particle-mesh Ewald, considering the known artifacts due to charge-compensating background plasma. PMID:25142416

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.

A numerical study on liquid charging inside electrostatic atomizers

NASA Astrophysics Data System (ADS)

Kashir, Babak; Perri, Anthony; Sankaran, Abhilash; Staszel, Christopher; Yarin, Alexander; Mashayek, Farzad

2016-11-01

The charging of the dielectric liquid inside an electrostatic atomizer is studied numerically by developing codes based on the OpenFOAM platform. Electrostatic atomization is an appealing technology in painting, fuel injection and oil coating systems due to improved particle-size distribution, enhanced controlability of droplets' trajectories and lower power consumption. The numerical study is conducted concurrently to an experimental investigation to facilitate the validation and deliver feedback for further development. The atomizer includes a pin electrode that is placed at the center of a converging chamber. The chamber orifice is located at a known distance from the electrode tip. The pin electrode is connected to a high voltage that leads to the charging of the liquid. In the present work, the theoretical foundations of separated treatment of the polarized layer and the electronuetral bulk flow are set by describing the governing equations, relevant boundary conditions and the matching condition between these two domains. The resulting split domains are solved numerically to find the distribution of velocity and electrostatic fields over the specified regions. National Science Foundation Award Number: 1505276.

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.

Efficient barrier for charge injection in polyethylene by silver nanoparticles/plasma polymer stack

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

Milliere, L.; Makasheva, K., E-mail: kremena.makasheva@laplace.univ-tlse.fr; Laurent, C.

2014-09-22

Charge injection from a metal/insulator contact is a process promoting the formation of space charge in polymeric insulation largely used in thick layers in high voltage equipment. The internal charge perturbs the field distribution and can lead to catastrophic failure either through its electrostatic effects or through energetic processes initiated under charge recombination and/or hot electrons effects. Injection is still ill-described in polymeric insulation due to the complexity of the contact between the polymer chains and the electrodes. Barrier heights derived from the metal work function and the polymer electronic affinity do not provide a good description of the measurementsmore » [Taleb et al., IEEE Trans. Dielectr. Electr. Insul. 20, 311–320 (2013)]. Considering the difficulty to describe the contact properties and the need to prevent charge injection in polymers for high voltage applications, we developed an alternative approach by tailoring the interface properties by the silver nanoparticles (AgNPs)/plasma polymer stack, deposited on the polymer film. Due to their small size, the AgNPs, covered by a very thin film of plasma polymer, act as deep traps for the injected charges thereby stabilizing the interface from the point of view of charge injection. After a quick description of the method for elaborating the nanostructured layer near the contact, it is demonstrated how the AgNPs/plasma polymer stack effectively prevents, in a spectacular way, the formation of bulk space charge.« less

Complex Role of Secondary Electron Emissions in Dust Grain Charging in Space Environments: Measurements on Apollo 11 and 17 Dust Grains

NASA Technical Reports Server (NTRS)

Abbas, M. M.; Tankosic, D.; Spann, J. F.; LeClair, A. C.

2010-01-01

Dust grains in various astrophysical environments are generally charged electrostatically by photoelectric emissions with radiation from nearby sources, or by electron/ion collisions by sticking or secondary electron emissions. Knowledge of the dust grain charges and equilibrium potentials is important for understanding of a variety of physical and dynamical processes in the interstellar medium (ISM), and heliospheric, interplanetary, planetary, and lunar environments. The high vacuum environment on the lunar surface leads to some unusual physical and dynamical phenomena involving dust grains with high adhesive characteristics, and levitation and transportation over long distances. It has been well recognized that the charging properties of individual micron/submicron size dust grains are expected to be substantially different from the corresponding values for bulk materials and theoretical models. In this paper we present experimental results on charging of individual dust grains selected from Apollo 11 and Apollo 17 dust samples by exposing them to mono-energetic electron beams in the 10- 400 eV energy range. The charging rates of positively and negatively charged particles of approximately 0.2 to 13 microns diameters are discussed in terms of the secondary electron emission (SEE) process, which is found to be a complex charging process at electron energies as low as 10-25 eV, with strong particle size dependence. The measurements indicate substantial differences between dust charging properties of individual small size dust grains and of bulk materials.

The electrobrachistochrone

NASA Astrophysics Data System (ADS)

Lipscombe, Trevor C.; Mungan, Carl E.

2018-05-01

The brachistochrone problem consists of finding the track of shortest travel time between given initial and final points for a particle sliding frictionlessly along it under the influence of a given external force field. Solvable variations of the standard example of a uniform gravitational field would be suitable for homework and computer projects by undergraduate physics students studying intermediate mechanics and electromagnetism. An electrobrachistochrone problem is here proposed, in which a charged particle moves along a frictionless track under the influence of its electrostatic force of attraction to an image charge in a grounded conducting plane below the track. The path of least time is found to be a foreshortened cycloid and its properties are investigated analytically and graphically.

Electronic and transport properties of a molecular junction with asymmetric contacts.

PubMed

Tsai, M-H; Lu, T-H

2010-02-10

Asymmetric molecular junctions have been shown experimentally to exhibit a dual-conductance transport property with a pulse-like current-voltage characteristic, by Reed and co-workers. Using a recently developed first-principles integrated piecewise thermal equilibrium current calculation method and a gold-benzene-1-olate-4-thiolate-gold model molecular junction, this unusual transport property has been reproduced. Analysis of the electrostatics and the electronic structure reveals that the high-current state results from subtle bias induced charge transfer at the electrode-molecule contacts that raises molecular orbital energies and enhances the current-contributing molecular density of states and the probabilities of resonance tunneling of conduction electrons from one electrode to another.

The expansion of polarization charge layers into magnetized vacuum - Theory and computer simulations

NASA Technical Reports Server (NTRS)

Galvez, Miguel; Borovsky, Joseph E.

1991-01-01

The formation and evolution of polarization charge layers on cylindrical plasma streams moving in vacuum are investigated using analytic theory and 2D electrostatic particle-in-cell computer simulations. It is shown that the behavior of the electron charge layer goes through three stages. An early time expansion is driven by electrostatic repulsion of electrons in the charge layer. At the intermediate stage, the simulations show that the electron-charge-layer expansion is halted by the positively charged plasma stream. Electrons close to the stream are pulled back to the stream and a second electron expansion follows in time. At the late stage, the expansion of the ion charge layer along the magnetic field lines accompanies the electron expansion to form an ambipolar expansion. It is found that the velocities of these electron-ion expansions greatly exceed the velocities of ambipolar expansions which are driven by plasma temperatures.

Solvation effects on like-charge attraction.

PubMed

Ghanbarian, Shahzad; Rottler, Jörg

2013-02-28

We present results of molecular dynamics simulations of the electrostatic interaction between two parallel charged rods in the presence of divalent counterions. Such polyelectrolytes have been considered as a simple model for understanding electrostatic interactions in highly charged biomolecules such as DNA. Since there are correlations between the free charge carriers, the phenomenon of like charge attraction appears for specific parameters. We explore the role of solvation effects and the resulting deviations from Coulomb's law on the nanoscale on this peculiar phenomenon. The behavior of the force between the charged rods in a simulation with atomistic representation of water molecules is completely different from a model in which water is modeled as a continuum dielectric. By calculating counterion-rodion pair correlation functions, we find that the presence of water molecules changes the structure of the counterion cloud and results in both qualitative and quantitative changes of the force between highly charged polyelectrolytes.

Characterizing the Performance of the Wheel Electrostatic Spectrometer

NASA Technical Reports Server (NTRS)

Johansen, Michael R.; Mackey, P. J.; Holbert, E.; Calle, C. I.; Clements, J. S.

2013-01-01

Insulators need to be discharged after each wheel revolution. Sensor responses repeatable within one standard deviation in the noise of the signal. Insulators may not need to be cleaned after each revolution. Parent Technology- Mars Environmental Compatibility Assessment/Electrometer Electrostatic sensors with dissimilar cover insulators Protruding insulators tribocharge against regolith simulant Developed for use on the scoop for the 2001 Mars Odyssey lander Wheel Electrostatic Spectrometer Embedded electrostatic sensors in prototype Martian rover wheel If successful, this technology will enable constant electrostatic testing on Mars Air ionizing fan used to neutralize the surface charge on cover insulators . WES rolled on JSClA lunar simulant Control experiment -Static elimination not conducted between trials -Capacitor discharged after each experiment Charge neutralization experiment -Static elimination conducted between trials -Capacitor discharged after each experiment. Air ionizing fan used on insulators after each wheel revolution Capacitor discharged after each trial Care was taken to roll WES with same speed/pressure Error bars represent one standard deviation in the noise of e ach sensor

Comment on ‘Towards addressing transient learning challenges in undergraduate physics: an example from electrostatics’

NASA Astrophysics Data System (ADS)

Kwang-Hua, Chu Rainer

2016-11-01

We make some crucial remarks about the recent presentation by Fredlund et al (2015 Eur. J. Phys. 36 055002) considering the tutorial problem raised therein. After working out the velocity of the electron (we also included the role of image charges or induced charges) as it strikes the (conducting) metal sphere, we found the velocity value is already near the relativistic regime. The latter then encounters the open issue; to obtain a classical equation of motion of a point charge for which Yaghjian (2008 Phys. Rev. E 78 046606) has mentioned the following difficulty: the electrostatic energy of formation and thus the electrostatic mass of a point charge is infinite.

Hybrid Electrostatic/Acoustic Levitator

NASA Technical Reports Server (NTRS)

Rhim, Won K.; Trinh, Eugene H.; Chung, Sang K.; Elleman, Daniel D.

1987-01-01

Because electrostatic and acoustic forces independent of each other, hybrid levitator especially suitable for studies of drop dynamics. Like all-acoustic or all-electrostatic systems, also used in studies of containerless material processing. Vertical levitating force applied to sample by upper and lower electrodes. Torques or vibrational forces in horizontal plane applied by acoustic transducers. Electrically charged water drop about 4 mm in diameter levitated electrostatically and rotated acoustically until it assumed dumbell shape and broke apart.

A multi-dimensional nonlinearly implicit, electromagnetic Vlasov-Darwin particle-in-cell (PIC) algorithm

NASA Astrophysics Data System (ADS)

Chen, Guangye; Chacón, Luis; CoCoMans Team

2014-10-01

For decades, the Vlasov-Darwin model has been recognized to be attractive for PIC simulations (to avoid radiative noise issues) in non-radiative electromagnetic regimes. However, the Darwin model results in elliptic field equations that renders explicit time integration unconditionally unstable. Improving on linearly implicit schemes, fully implicit PIC algorithms for both electrostatic and electromagnetic regimes, with exact discrete energy and charge conservation properties, have been recently developed in 1D. This study builds on these recent algorithms to develop an implicit, orbit-averaged, time-space-centered finite difference scheme for the particle-field equations in multiple dimensions. The algorithm conserves energy, charge, and canonical-momentum exactly, even with grid packing. A simple fluid preconditioner allows efficient use of large timesteps, O (√{mi/me}c/veT) larger than the explicit CFL. We demonstrate the accuracy and efficiency properties of the of the algorithm with various numerical experiments in 2D3V.

FY04 LDRD Final Report: Interaction of Viruses with Membranes and Soil Materials

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

Schaldach, C M

2005-02-08

The influence of ionic strength on the electrostatic interaction of viruses with environmentally relevant surfaces was determined for three viruses, MS2, Q{beta} and Norwalk. The environmental surface is modeled as charged Gouy-Chapman plane with and without a finite atomistic region (patch) of opposite charge. The virus is modeled as a particle comprised of ionizable amino acid residues in a shell surrounding a spherical RNA core of negative charge, these charges being compensated for by a Coulomb screening due to intercalated ions. Surface potential calculations for each of the viruses show excellent agreement with electrophoretic mobility and zeta potential measurements asmore » a function of pH. The results indicate that the electrostatic interaction between the virus and the planar surface, mitigated by the ionic strength of the solute, is dependent upon the spatial distribution of the amino acid residues in the different viruses. Specifically, the order of interaction energies with the patch (MS2 greatest at 5 mM; Norwalk greatest at 20 mM) is dependent upon the ionic strength of the fluid as a direct result of the viral coat amino acid distributions. We have developed an atomistic-scale method of calculation of the binding energy of viruses to surfaces including electrostatic, van der Waals, electron-overlap repulsion, surface charge polarization (images), and hydrophobic effects. The surface is treated as a Gouy-Chapman plane allowing inclusion of pH and ionic strength effects on the electrostatic potential at each amino acid charge. Van der Waals parameters are obtained from the DREIDING force field and from Hamaker constant measurements. We applied this method to the calculation of the Cowpea Mosaic Virus (CPMV), a negatively charged virus at a pH of 7.0, and find that the viral-gold surface interaction is very long range for both signs of surface potential, a result due to the electrostatic forces. For a negative (Au) surface potential of -0.05 volts, a nearly 4 eV barrier must be overcome to reach 1 nm from the surface.« less

Label-free biosensing with functionalized nanopipette probes

PubMed Central

Umehara, Senkei; Karhanek, Miloslav; Davis, Ronald W.; Pourmand, Nader

2009-01-01

Nanopipette technology can uniquely identify biomolecules such as proteins based on differences in size, shape, and electrical charge. These differences are determined by the detection of changes in ionic current as the proteins interact with the nanopipette tip coated with probe molecules. Here we show that electrostatic, biotin-streptavidin, and antibody-antigen interactions on the nanopipette tip surface affect ionic current flowing through a 50-nm pore. Highly charged polymers interacting with the glass surface modulated the rectification property of the nanopipette electrode. Affinity-based binding between the probes tethered to the surface and their target proteins caused a change in the ionic current due to a partial blockade or an altered surface charge. These findings suggest that nanopipettes functionalized with appropriate molecular recognition elements can be used as nanosensors in biomedical and biological research. PMID:19264962

Peptide structure: Its effect on penetration into human hair.

PubMed

Silva, Carla J S M; Vasconcelos, Andreia; Cavaco-Paulo, Artur

2007-01-01

The influence of the peptide structure on its penetration inside hair was studied, together with the effect of hair bleaching (oxidation). For that reason, the outcome of positioning a charged sequence (KAKAK) either at the N or C terminal on hair penetration has been studied for peptides with 17 residues each. It was observed that the penetration of these peptides into hair was driven by electrostatic interactions, where the position of the charged group at the peptide structure was of major importance. The penetration was only achieved for damaged hair due to its higher negative charge at the membrane surface. It was also observed that the peptides were able to restore the original tensile strength of bleached hair. Consequently, the knowledge of hair surface properties is of extreme importance when designing peptides directed for hair treatment.

Electrostatic attraction of charged drops of water inside dropwise cluster

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

Shavlov, A. V.; Tyumen State Oil and Gas University, 38, Volodarskogo Str., Tyumen 625000; Dzhumandzhi, V. A.

2013-08-15

Based on the analytical solution of the Poisson-Boltzmann equation, we demonstrate that inside the electrically neutral system of charges an electrostatic attraction can occur between the like-charged particles, where charge Z ≫ 1 (in terms of elementary charge) and radius R > 0, whereas according to the literature, only repulsion is possible inside non-electrically neutral systems. We calculate the free energy of the charged particles of water inside a cluster and demonstrate that its minimum is when the interdroplet distance equals several Debye radii defined based on the light plasma component. The deepest minimum depth is in a cluster withmore » close spatial packing of drops by type, in a face-centered cubic lattice, if almost all the electric charge of one sign is concentrated on the drops and that of the other sign is concentrated on the light compensation carriers of charge, where the charge moved by equilibrium carriers is rather small.« less

Studies of Surface Charging of Polymers by Indirect Triboelectrification

NASA Astrophysics Data System (ADS)

Mantovani, James; Calle, Carlos; Groop, Ellen; Buehler, Martin

2001-03-01

Charge is known to develop on the surface of an insulating polymer by frictional charging through direct physical contact with another material. We will present results of recent triboelectrification studies of polymer surfaces that utilized an indirect method of frictional charging. This method first involves placing a grounded thin metal foil in stationary contact over the polymer surface. The exposed metal foil is then rubbed with the surface of the material that generates the triboelectric charge. Data is presented for five types of polymers: fiberglass/epoxy, polycarbonate (Lexan), polytetraflouroethylene (Teflon), Rulon J, and polymethylmethacrylate (PMMA, Lucite). The amount of charge that develops on an insulator's surface is measured using the MECA Electrometer, which was developed jointly by NASA Kennedy Space Center and the Jet Propulsion Laboratory to study the electrostatic properties of soil on the surface of Mars. Even though the insulator's surface is electrically shielded from the rubbing material by the grounded metal foil, charge measurements obtained by the MECA Electrometer after the metal foil is separated from the insulator's surface reveal that the insulator's surface does accumulate charge by indirect frictional charging. A possible explanation of the observations will be presented based on a simple contact barrier model.

Analysis of Lunar Surface Charging for a Candidate Spacecraft Using NASCAP-2K

NASA Technical Reports Server (NTRS)

Parker, Linda; Minow, Joseph; Blackwell, William, Jr.

2007-01-01

The characterization of the electromagnetic interaction for a spacecraft in the lunar environment, and identification of viable charging mitigation strategies, is a critical lunar mission design task, as spacecraft charging has important implications both for science applications and for astronaut safety. To that end, we have performed surface charging calculations of a candidate lunar spacecraft for lunar orbiting and lunar landing missions. We construct a model of the spacecraft with candidate materials having appropriate electrical properties using Object Toolkit and perform the spacecraft charging analysis using Nascap-2k, the NASA/AFRL sponsored spacecraft charging analysis tool. We use nominal and atypical lunar environments appropriate for lunar orbiting and lunar landing missions to establish current collection of lunar ions and electrons. In addition, we include a geostationary orbit case to demonstrate a bounding example of extreme (negative) charging of a lunar spacecraft in the geostationary orbit environment. Results from the charging analysis demonstrate that minimal differential potentials (and resulting threat of electrostatic discharge) occur when the spacecraft is constructed entirely of conducting materials, as expected. We compare charging results to data taken during previous lunar orbiting or lunar flyby spacecraft missions.

Liquid phase deposition of a space-durable, antistatic SnO₂ coating on Kapton.

PubMed

Gotlib-Vainstein, Katya; Gouzman, Irina; Girshevitz, Olga; Bolker, Asaf; Atar, Nurit; Grossman, Eitan; Sukenik, Chaim N

2015-02-18

Polyimides are widely used in thermal blankets covering the external surfaces of spacecrafts due to their space durability and their thermo-optical properties. However, they are susceptible to atomic oxygen (AO) erosion, the main hazard of low Earth orbit (LEO), and to electrical charging. This work demonstrates that liquid phase deposition (LPD) of 100 nm of tin oxide creates a protective coating on Kapton polyimide that has good adherence and is effective in preventing AO-induced surface erosion and in reducing electrical charging. The as-deposited tin oxide induces no significant changes in the original thermo-optical properties of the polymer and is effective in preventing electrostatic discharge (ESD). The durability of the oxide coating under AO attack was studied using oxygen RF plasma. The AO exposure did not result in any significant changes in surface morphology, thermo-optical, mechanical, and electrical properties of the tin oxide-coated Kapton. The erosion yield of tin oxide-coated Kapton was negligible after exposure to 6.4 × 10(20) O atoms·cm(-2) of LEO equivalent AO fluence, indicating a complete protection of Kapton by the LPD deposited coating. Moreover, the tin oxide coating is flexible enough so that its electrical conductivity stays within the desired range of antistatic materials despite mechanical manipulations. The advantages of liquid phase deposited oxides in terms of their not being line of site limited are well established. We now extend these advantages to coatings that reduce electrostatic discharge while still providing a high level of protection from AO erosion.

Physicochemical properties of surface charge-modified ZnO nanoparticles with different particle sizes

PubMed Central

Kim, Kyoung-Min; Choi, Mun-Hyoung; Lee, Jong-Kwon; Jeong, Jayoung; Kim, Yu-Ri; Kim, Meyoung-Kon; Paek, Seung-Min; Oh, Jae-Min

2014-01-01

In this study, four types of standardized ZnO nanoparticles were prepared for assessment of their potential biological risk. Powder-phased ZnO nanoparticles with different particle sizes (20 nm and 100 nm) were coated with citrate or L-serine to induce a negative or positive surface charge, respectively. The four types of coated ZnO nanoparticles were subjected to physicochemical evaluation according to the guidelines published by the Organisation for Economic Cooperation and Development. All four samples had a well crystallized Wurtzite phase, with particle sizes of ∼30 nm and ∼70 nm after coating with organic molecules. The coating agents were determined to have attached to the ZnO surfaces through either electrostatic interaction or partial coordination bonding. Electrokinetic measurements showed that the surface charges of the ZnO nanoparticles were successfully modified to be negative (about −40 mV) or positive (about +25 mV). Although all the four types of ZnO nanoparticles showed some agglomeration when suspended in water according to dynamic light scattering analysis, they had clearly distinguishable particle size and surface charge parameters and well defined physicochemical properties. PMID:25565825

A theoretical-electron-density databank using a model of real and virtual spherical atoms.

PubMed

Nassour, Ayoub; Domagala, Slawomir; Guillot, Benoit; Leduc, Theo; Lecomte, Claude; Jelsch, Christian

2017-08-01

A database describing the electron density of common chemical groups using combinations of real and virtual spherical atoms is proposed, as an alternative to the multipolar atom modelling of the molecular charge density. Theoretical structure factors were computed from periodic density functional theory calculations on 38 crystal structures of small molecules and the charge density was subsequently refined using a density model based on real spherical atoms and additional dummy charges on the covalent bonds and on electron lone-pair sites. The electron-density parameters of real and dummy atoms present in a similar chemical environment were averaged on all the molecules studied to build a database of transferable spherical atoms. Compared with the now-popular databases of transferable multipolar parameters, the spherical charge modelling needs fewer parameters to describe the molecular electron density and can be more easily incorporated in molecular modelling software for the computation of electrostatic properties. The construction method of the database is described. In order to analyse to what extent this modelling method can be used to derive meaningful molecular properties, it has been applied to the urea molecule and to biotin/streptavidin, a protein/ligand complex.

A nonadditive methanol force field: Bulk liquid and liquid-vapor interfacial properties via molecular dynamics simulations using a fluctuating charge model

NASA Astrophysics Data System (ADS)

Patel, Sandeep; Brooks, Charles L.

2005-01-01

We study the bulk and interfacial properties of methanol via molecular dynamics simulations using a CHARMM (Chemistry at HARvard Molecular Mechanics) fluctuating charge force field. We discuss the parametrization of the electrostatic model as part of the ongoing CHARMM development for polarizable protein force fields. The bulk liquid properties are in agreement with available experimental data and competitive with existing fixed-charge and polarizable force fields. The liquid density and vaporization enthalpy are determined to be 0.809 g/cm3 and 8.9 kcal/mol compared to the experimental values of 0.787 g/cm3 and 8.94 kcal/mol, respectively. The liquid structure as indicated by radial distribution functions is in keeping with the most recent neutron diffraction results; the force field shows a slightly more ordered liquid, necessarily arising from the enhanced condensed phase electrostatics (as evidenced by an induced liquid phase dipole moment of 0.7 D), although the average coordination with two neighboring molecules is consistent with the experimental diffraction study as well as with recent density functional molecular dynamics calculations. The predicted surface tension of 19.66±1.03 dyn/cm is slightly lower than the experimental value of 22.6 dyn/cm, but still competitive with classical force fields. The interface demonstrates the preferential molecular orientation of molecules as observed via nonlinear optical spectroscopic methods. Finally, via canonical molecular dynamics simulations, we assess the model's ability to reproduce the vapor-liquid equilibrium from 298 to 423 K, the simulation data then used to obtain estimates of the model's critical temperature and density. The model predicts a critical temperature of 470.1 K and critical density of 0.312 g/cm3 compared to the experimental values of 512.65 K and 0.279 g/cm3, respectively. The model underestimates the critical temperature by 8% and overestimates the critical density by 10%, and in this sense is roughly equivalent to the underlying fixed-charge CHARMM22 force field.

Visualizing the Positive-Negative Interface of Molecular Electrostatic Potentials as an Educational Tool for Assigning Chemical Polarity

ERIC Educational Resources Information Center

Schonborn, Konrad; Host, Gunnar; Palmerius, Karljohan

2010-01-01

To help in interpreting the polarity of a molecule, charge separation can be visualized by mapping the electrostatic potential at the van der Waals surface using a color gradient or by indicating positive and negative regions of the electrostatic potential using different colored isosurfaces. Although these visualizations capture the molecular…

A multiple-orbit time-of-flight mass spectrometer based on a low energy electrostatic storage ring

NASA Astrophysics Data System (ADS)

Sullivan, M. R.; Spanjers, T. L.; Thorn, P. A.; Reddish, T. J.; Hammond, P.

2012-11-01

The results are presented for an electrostatic storage ring, consisting of two hemispherical deflector analyzers (HDA) connected by two separate sets of cylindrical lenses, used as a time-of-flight mass spectrometer. Based on the results of charged particle simulations and formal matrix model, the Ion Storage Ring is capable of operating with multiple stable orbits, for both single and multiply charged ions simultaneously.

Theoretical determination of the ionization potential and the electron affinity of organic semiconductors

NASA Astrophysics Data System (ADS)

Yanagisawa, Susumu

2017-11-01

Ionization potential and electron affinity of organic semicondutors are important quantities, which are relevant to charge injection barriers. The electrostatic and dynamical contributions to the polarization energies for the injected charges in pentacene polymorphs were investigated. While the dynamical polarization induced narrowing of the energy gap, the electrostatic effect shifted up or down the frontier energy levels, which is sensitive to the molecular orientation at the surface.

Electrostatic Potential Energy within a Protein Monitored by Metal Charge-Dependent Hydrogen Exchange

PubMed Central

Anderson, Janet S.; LeMaster, David M.; Hernández, Griselda

2006-01-01

Hydrogen exchange measurements on Zn(II)-, Ga(III)-, and Ge(IV)-substituted Pyrococcus furiosus rubredoxin demonstrate that the log ratio of the base-catalyzed rate constants (Δ log kex) varies inversely with the distance out to at least 12 Å from the metal. This pattern is consistent with the variation of the amide nitrogen pK values with the metal charge-dependent changes in the electrostatic potential. Fifteen monitored amides lie within this range, providing an opportunity to assess the strength of electrostatic interactions simultaneously at numerous positions within the structure. Poisson-Boltzmann calculations predict an optimal effective internal dielectric constant of 6. The largest deviations between the experimentally estimated and the predicted ΔpK values appear to result from the conformationally mobile charged side chains of Lys-7 and Glu-48 and from differential shielding of the peptide units arising from their orientation relative to the metal site. PMID:17012322

Helical Structure Determines Different Susceptibilities of dsDNA, dsRNA, and tsDNA to Counterion-Induced Condensation

PubMed Central

Kornyshev, Alexei A.; Leikin, Sergey

2013-01-01

Recent studies of counterion-induced condensation of nucleic acid helices into aggregates produced several puzzling observations. For instance, trivalent cobalt hexamine ions condensed double-stranded (ds) DNA oligomers but not their more highly charged dsRNA counterparts. Divalent alkaline earth metal ions condensed triple-stranded (ts) DNA oligomers but not dsDNA. Here we show that these counterintuitive experimental results can be rationalized within the electrostatic zipper model of interactions between molecules with helical charge motifs. We report statistical mechanical calculations that reveal dramatic and nontrivial interplay between the effects of helical structure and thermal fluctuations on electrostatic interaction between oligomeric nucleic acids. Combining predictions for oligomeric and much longer helices, we also interpret recent experimental studies of the role of counterion charge, structure, and chemistry. We argue that an electrostatic zipper attraction might be a major or even dominant force in nucleic acid condensation. PMID:23663846

Study of the electrostatic effects of mutations on the surface of dehaloperoxidase-hemoglobin A.

PubMed

Zhao, Junjie; Rowe, Jennifer; Franzen, Jocelyn; He, Chi; Franzen, Stefan

2012-04-20

Point mutations of dehaloperoxidase-hemoglobin A (DHP A) that affect the surface charge have been prepared to study the interaction between DHP A with its substrate 2,4,6-trichlorophenol (TCP). Kinetic studies of these surface mutations showed a correlation, in which the more positively charged mutants have increased catalytic efficiency compared with wild type DHP A. As a result, the hypothesis of this study is that there is a global electrostatic interaction between DHP A and TCP. The electrostatic nature of substrate binding was further confirmed by the result that kinetic assays of DHP A were affected by ionic strength. Furthermore, isoelectric focusing (IEF) gel study showed that the pI-6.8 for DHP A, which indicates that DHP A has a slight negative charge pH 7, consistent with the kinetic observations. Copyright © 2012 Elsevier Inc. All rights reserved.

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.

Role of protein surface charge in monellin sweetness.

PubMed

Xue, Wei-Feng; Szczepankiewicz, Olga; Thulin, Eva; Linse, Sara; Carey, Jannette

2009-03-01

A small number of proteins have the unusual property of tasting intensely sweet. Despite many studies aimed at identifying their sweet taste determinants, the molecular basis of protein sweetness is not fully understood. Recent mutational studies of monellin have implicated positively charged residues in sweetness. In the present work, the effect of overall net charge was investigated using the complementary approach of negative charge alterations. Multiple substitutions of Asp/Asn and Glu/Gln residues radically altered the surface charge of single-chain monellin by removing six negative charges or adding four negative charges. Biophysical characterization using circular dichroism, fluorescence, and two-dimensional NMR demonstrates that the native fold of monellin is preserved in the variant proteins under physiological solution conditions although their stability toward chemical denaturation is altered. A human taste test was employed to determine the sweetness detection threshold of the variants. Removal of negative charges preserves monellin sweetness, whereas added negative charge has a large negative impact on sweetness. Meta-analysis of published charge variants of monellin and other sweet proteins reveals a general trend toward increasing sweetness with increasing positive net charge. Structural mapping of monellin variants identifies a hydrophobic surface predicted to face the receptor where introduced positive or negative charge reduces sweetness, and a polar surface where charges modulate long-range electrostatic complementarity.

Structural charge site influence on the interlayer hydration of expandable three-sheet clay minerals

USGS Publications Warehouse

Kerns, Raymond L.; Mankin, Charles J.

1968-01-01

Previous investigations have demonstrated the influences of interlayer cation composition, relative humidity, temperature, and magnitude of interlayer surface charge on the interlayer hydration of montmorillonites and vermiculites. It has been suggested that the sites of layer charge deficiencies may also have an influence upon the amount of hydration that can take place in the interlayers of expandable clay minerals. If the interlayer cation-to-layer bonds are considered as ideally electrostatic, the magnitude of the forces resisting expansion may be expressed as a form of Coulomb's law. If this effect is significant, expandable structures in which the charge-deficiency sites are predominantly in the tetrahedral sheet should have less pronounced swelling properties than should structures possessing charge deficiencies located primarily in the octahedral sheet.Three samples that differed in location of layer charge sites were selected for study. An important selection criterion was a non-correlation between tetrahedral charge sites and high surface-charge density, and between octahedral charge sites and low surface-charge density.The effects of differences in interlayer cation composition were eliminated by saturating portions of each sample with the same cations. Equilibrium (001) d values at controlled constant humidities were used as a measure of the relative degree of interlayer hydration.Although no correlation could be made between the degree of interlayer hydration and total surface-charge density, the investigation does not eliminate total surface-charge density as being significant to the swelling properties of three-sheet clay-mineral structures. The results do indicate a correlation between more intense expandability and predominance of charge deficiencies in the octahedral sheet. Conversely, less intense swelling behavior is associated with predominantly tetrahedral charge deficiencies.

Effective Coulomb force modeling for spacecraft in Earth orbit plasmas

NASA Astrophysics Data System (ADS)

Seubert, Carl R.; Stiles, Laura A.; Schaub, Hanspeter

2014-07-01

Coulomb formation flight is a concept that utilizes electrostatic forces to control the separations of close proximity spacecraft. The Coulomb force between charged bodies is a product of their size, separation, potential and interaction with the local plasma environment. A fast and accurate analytic method of capturing the interaction of a charged body in a plasma is shown. The Debye-Hückel analytic model of the electrostatic field about a charged sphere in a plasma is expanded to analytically compute the forces. This model is fitted to numerical simulations with representative geosynchronous and low Earth orbit (GEO and LEO) plasma environments using an effective Debye length. This effective Debye length, which more accurately captures the charge partial shielding, can be up to 7 times larger at GEO, and as great as 100 times larger at LEO. The force between a sphere and point charge is accurately captured with the effective Debye length, as opposed to the electron Debye length solutions that have errors exceeding 50%. One notable finding is that the effective Debye lengths in LEO plasmas about a charged body are increased from centimeters to meters. This is a promising outcome, as the reduced shielding at increased potentials provides sufficient force levels for operating the electrostatically inflated membrane structures concept at these dense plasma altitudes.

A DIM model for sodium cluster-ions interacting with a charged conducting sphere

NASA Astrophysics Data System (ADS)

Kuntz, P. J.

A diatomics-in-molecules (DIM) model for the energy, shape and charge distribution of metal cluster ions in the presence of a charged insulated conducting sphere is presented. The electrostatic interaction between the sphere and the cluster-ion is introduced in a self-consistent manner which allows the sphere to be polarized by the ion and the ion by the sphere. This interaction appears in the diagonal elements of the model Hamiltonian matrix in such a way that the lowest eigenvalue includes the correct electrostatic energy for the charge distribution in the ground state. The model is applied to the calculation of fusion barriers for Na+2 and Na+3 ions. When both the charge distribution and the geometric configuration of the cluster-ion are allowed to relax freely, the energy as a function of distance from the sphere is nearly the same as that calculated from the electrostatic energy alone, which implies that details of the molecular structure of the cluster-ion can be neglected in calculating fusion barriers from charge polarization alone. That the fusion barriers lie sufficiently far away from the sphere so that the molecule does not dissociate under the influence of the Coulomb interaction confirms that it is meaningful to speak of two separate entities at the barrier position.

Long-range interaction between heterogeneously charged membranes.

PubMed

Jho, Y S; Brewster, R; Safran, S A; Pincus, P A

2011-04-19

Despite their neutrality, surfaces or membranes with equal amounts of positive and negative charge can exhibit long-range electrostatic interactions if the surface charge is heterogeneous; this can happen when the surface charges form finite-size domain structures. These domains can be formed in lipid membranes where the balance of the different ranges of strong but short-ranged hydrophobic interactions and longer-ranged electrostatic repulsion result in a finite, stable domain size. If the domain size is large enough, oppositely charged domains in two opposing surfaces or membranes can be strongly correlated by the electrostatic interactions; these correlations give rise to an attractive interaction of the two membranes or surfaces over separations on the order of the domain size. We use numerical simulations to demonstrate the existence of strong attractions at separations of tens of nanometers. Large line tensions result in larger domains but also increase the charge density within the domain. This promotes correlations and, as a result, increases the intermembrane attraction. On the other hand, increasing the salt concentration increases both the domain size and degree of domain anticorrelation, but the interactions are ultimately reduced due to increased screening. The result is a decrease in the net attraction as salt concentration is increased. © 2011 American Chemical Society

Agglutination of like-charged red blood cells induced by binding of beta2-glycoprotein I to outer cell surface.

PubMed

Lokar, Marusa; Urbanija, Jasna; Frank, Mojca; Hägerstrand, Henry; Rozman, Blaz; Bobrowska-Hägerstrand, Malgorzata; Iglic, Ales; Kralj-Iglic, Veronika

2008-08-01

Plasma protein-mediated attractive interaction between membranes of red blood cells (RBCs) and phospholipid vesicles was studied. It is shown that beta(2)-glycoprotein I (beta(2)-GPI) may induce RBC discocyte-echinocyte-spherocyte shape transformation and subsequent agglutination of RBCs. Based on the observed beta(2)-GPI-induced RBC cell shape transformation it is proposed that the hydrophobic portion of beta(2)-GPI molecule protrudes into the outer lipid layer of the RBC membrane and increases the area of this layer. It is also suggested that the observed agglutination of RBCs is at least partially driven by an attractive force which is of electrostatic origin and depends on the specific molecular shape and internal charge distribution of membrane-bound beta(2)-GPI molecules. The suggested beta(2)-GPI-induced attractive electrostatic interaction between like-charged RBC membrane surfaces is qualitatively explained by using a simple mathematical model within the functional density theory of the electric double layer, where the electrostatic attraction between the positively charged part of the first domains of bound beta(2)-GPI molecules and negatively charged glycocalyx of the adjacent RBC membrane is taken into account.

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.

Active Space Debris Charging for Contactless Electrostatic Disposal Maneuvers

NASA Astrophysics Data System (ADS)

Schaub, H.; Sternovsky, Z.

2013-08-01

We assess the feasibility of removing large space debris from geosynchronous orbit (GEO) by means of a tug spacecraft that uses electrostatic forces to pull the debris without touching. The advantage of this method is that it can operate with a separation distance of multiple craft radii, thus reducing the risk of collision. Further, the debris does not have to be detumbled first to engage the re-orbit maneuver. The charging of the tug-debris system to high potentials is achieved by active charge transfer using a directed electron beam and an auxiliary ion bleeder. Our simple charging model takes into account the primary electron beam current, UV induced photoelectron emission, collection of plasma particles, secondary electron emission and the recapture of emitted particles. The results show that by active charging high potentials can be both achieved and maintained. The resulting mN level electrostatic force is sufficient for the safe re-orbiting of debris objects over an acceptable period of a few months. The capability of debris removal is becoming a pressing need as the increasing population of dysfunctional satellites poses a threat to the future of satellite operations at GEO.

Parallel tempering Monte Carlo simulations of lysozyme orientation on charged surfaces

NASA Astrophysics Data System (ADS)

Xie, Yun; Zhou, Jian; Jiang, Shaoyi

2010-02-01

In this work, the parallel tempering Monte Carlo (PTMC) algorithm is applied to accurately and efficiently identify the global-minimum-energy orientation of a protein adsorbed on a surface in a single simulation. When applying the PTMC method to simulate lysozyme orientation on charged surfaces, it is found that lysozyme could easily be adsorbed on negatively charged surfaces with "side-on" and "back-on" orientations. When driven by dominant electrostatic interactions, lysozyme tends to be adsorbed on negatively charged surfaces with the side-on orientation for which the active site of lysozyme faces sideways. The side-on orientation agrees well with the experimental results where the adsorbed orientation of lysozyme is determined by electrostatic interactions. As the contribution from van der Waals interactions gradually dominates, the back-on orientation becomes the preferred one. For this orientation, the active site of lysozyme faces outward, which conforms to the experimental results where the orientation of adsorbed lysozyme is co-determined by electrostatic interactions and van der Waals interactions. It is also found that despite of its net positive charge, lysozyme could be adsorbed on positively charged surfaces with both "end-on" and back-on orientations owing to the nonuniform charge distribution over lysozyme surface and the screening effect from ions in solution. The PTMC simulation method provides a way to determine the preferred orientation of proteins on surfaces for biosensor and biomaterial applications.

Experimental Investigation of Charging Properties of Interstellar Type Silica Dust Grains by Secondary Electron Emissions

NASA Technical Reports Server (NTRS)

Tankosic, D.; Abbas, M. M.

2013-01-01

The dust charging by electron impact is an important dust charging processes in astrophysical and planetary environments. Incident low energy electrons are reflected or stick to the grains charging the dust grains negatively. At sufficiently high energies electrons penetrate the grains, leading to excitation and emission of electrons referred to as secondary electron emission (SEE). Available classical theoretical models for calculations of SEE yields are generally applicable for neutral, planar, or bulk surfaces. These models, however, are not valid for calculations of the electron impact charging properties of electrostatically charged micron/submicron-size dust grains in astrophysical environments. Rigorous quantum mechanical models are not yet available, and the SEE yields have to be determined experimentally for development of more accurate models for charging of individual dust grains. At the present time, very limited experimental data are available for charging of individual micron-size dust grains, particularly for low energy electron impact. The experimental results on individual, positively charged, micron-size lunar dust grains levitated carried out by us in a unique facility at NASA-MSFC, based on an electrodynamic balance, indicate that the SEE by electron impact is a complex process. The electron impact may lead to charging or discharging of dust grains depending upon the grain size, surface potential, electron energy, electron flux, grain composition, and configuration (Abbas et al, 2010, 2012). In this paper, we discuss SEE charging properties of individual micron-size silica microspheres that are believed to be analogs of a class of interstellar dust grains. The measurements indicate charging of the 0.2m silica particles when exposed to 25 eV electron beams and discharging when exposed to higher energy electron beams. Relatively large size silica particles (5.2-6.82m) generally discharge to lower equilibrium potentials at both electron energies. These measurements conducted on silica microspheres are qualitatively similar in nature to our previous SEE measurements on lunar Apollo missions dust samples.

Influence of the shell thickness and charge distribution on the effective interaction between two like-charged hollow spheres.

PubMed

Angelescu, Daniel G; Caragheorgheopol, Dan

2015-10-14

The mean-force and the potential of the mean force between two like-charged spherical shells were investigated in the salt-free limit using the primitive model and Monte Carlo simulations. Apart from an angular homogeneous distribution, a discrete charge distribution where point charges localized on the shell outer surface followed an icosahedral arrangement was considered. The electrostatic coupling of the model system was altered by the presence of mono-, trivalent counterions or small dendrimers, each one bearing a net charge of 9 e. We analyzed in detail how the shell thickness and the radial and angular distribution of the shell charges influenced the effective interaction between the shells. We found a sequence of the potential of the mean force similar to the like-charged filled spheres, ranging from long-range purely repulsive to short-range purely attractive as the electrostatic coupling increased. Both types of potentials were attenuated and an attractive-to-repulsive transition occurred in the presence of trivalent counterions as a result of (i) thinning the shell or (ii) shifting the shell charge from the outer towards the inner surface. The potential of the mean force became more attractive with the icosahedrally symmetric charge model, and additionally, at least one shell tended to line up with 5-fold symmetry axis along the longest axis of the simulation box at the maximum attraction. The results provided a basic framework of understanding the non-specific electrostatic origin of the agglomeration and long-range assembly of the viral nanoparticles.

Identification of Essential Sensitive Regions of the Aerolysin Nanopore for Single Oligonucleotide Analysis.

PubMed

Wang, Ya-Qian; Li, Meng-Yin; Qiu, Hu; Cao, Chan; Wang, Ming-Bo; Wu, Xue-Yuan; Huang, Jin; Ying, Yi-Lun; Long, Yi-Tao

2018-06-11

The aerolysin nanopore channel is one of the confined spaces for single molecule analysis which displays high spatial and temporal resolution for the discrimination of single nucleotides, identification of DNA base modification, and analyzing the structural transition of DNAs. However, to overcome the challenge of achieving the ultimate goal of the widespread real analytical application, it is urgent to probe the sensing regions of the aerolysin to further improve the sensitivity. In this paper, we explore the sensing regions of the aerolysin nanopore by a series of well-designed mutant nanopore experiments combined with molecular dynamics simulations-based electrostatic analysis. The positively charged lumen-exposed Lys-238, identified as one of the key sensing sites due to the presence of a deep valley in the electrostatic potentials, was replaced by different charged and sized amino acids. The results show that the translocation time of oligonucleotides through the nanopore can be readily modulated by the choice of the target amino acid at the 238 site. In particular, a 7-fold slower translocation at a voltage bias of +120 mV is observed with respect to the wild-type aerolysin, which provides a high resolution for methylated cytosine discrimination. We further determine that both the electrostatic properties and geometrical structure of the aerolysin nanopore are crucial to its sensing ability. These insights open ways for rationally designing the sensing mechanism of the aerolysin nanopore, thus providing a novel paradigm for nanopore sensing.

Poisson-Boltzmann theory of the charge-induced adsorption of semi-flexible polyelectrolytes.

PubMed

Ubbink, Job; Khokhlov, Alexei R

2004-03-15

A model is suggested for the structure of an adsorbed layer of a highly charged semi-flexible polyelectrolyte on a weakly charged surface of opposite charge sign. The adsorbed phase is thin, owing to the effective reversal of the charge sign of the surface upon adsorption, and ordered, owing to the high surface density of polyelectrolyte strands caused by the generally strong binding between polyelectrolyte and surface. The Poisson-Boltzmann equation for the electrostatic interaction between the array of adsorbed polyelectrolytes and the charged surface is solved for a cylindrical geometry, both numerically, using a finite element method, and analytically within the weak curvature limit under the assumption of excess monovalent salt. For small separations, repulsive surface polarization and counterion osmotic pressure effects dominate over the electrostatic attraction and the resulting electrostatic interaction curve shows a minimum at nonzero separations on the Angstrom scale. The equilibrium density of the adsorbed phase is obtained by minimizing the total free energy under the condition of equality of chemical potential and osmotic pressure of the polyelectrolyte in solution and in the adsorbed phase. For a wide range of ionic conditions and charge densities of the charged surface, the interstrand separation as predicted by the Poisson-Boltzmann model and the analytical theory closely agree. For low to moderate charge densities of the adsorbing surface, the interstrand spacing decreases as a function of the charge density of the charged surface. Above about 0.1 M excess monovalent salt, it is only weakly dependent on the ionic strength. At high charge densities of the adsorbing surface, the interstrand spacing increases with increasing ionic strength, in line with the experiments by Fang and Yang [J. Phys. Chem. B 101, 441 (1997)]. (c) 2004 American Institute of Physics.

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.

Electrostatic dust transport and Apollo 17 LEAM experiment. [Lunar Ejecta And Meteorite

NASA Technical Reports Server (NTRS)

Rhee, J. W.; Berg, O. E.; Wolf, H.

1977-01-01

The Lunar Ejecta and Meteorite (LEAM) experiment has been in operation since December 1973 when it was deployed in the Taurus-Littrow region of the moon by the Apollo 17 crew. A specialized analysis based on more than twenty-two lunations of the impact data shows that all of the events recorded by the sensors during the terminator passages are essentially lunar surface microparticles carrying a high electrostatic charge. Charged lunar fines held in place by adhesive forces can be ejected into space if the electrostatic stress exceeds the adhesive strength. A simple laboratory test demonstrated that this soil transport can indeed take place at the lunar terminator and in the vicinity of it.

Electrostatically Tuned Self-Assembly of Branched Amphiphilic Peptides

DOE PAGES

Ting, Christina L.; Frischknecht, Amalie L.; Stevens, Mark J.; ...

2014-06-19

Electrostatics plays an important role in the self-assembly of amphiphilic peptides. To develop a molecular understanding of the role of the electrostatic interactions, we develop a coarse-grained model peptide and apply self-consistent field theory to investigate the peptide assembly into a variety of aggregate nanostructures. We find that the presence and distribution of charged groups on the hydrophilic branches of the peptide can modify the molecular configuration from extended to collapsed. This change in molecular configuration influences the packing into spherical micelles, cylindrical micelles (nanofibers), or planar bilayers. The effects of charge distribution therefore has important implications for the designmore » and utility of functional materials based on peptides.« less