3D RISM theory with fast reciprocal-space electrostatics

International Nuclear Information System (INIS)

Heil, Jochen; Kast, Stefan M.

2015-01-01

The calculation of electrostatic solute-solvent interactions in 3D RISM (“three-dimensional reference interaction site model”) integral equation theory is recast in a form that allows for a computational treatment analogous to the “particle-mesh Ewald” formalism as used for molecular simulations. In addition, relations that connect 3D RISM correlation functions and interaction potentials with thermodynamic quantities such as the chemical potential and average solute-solvent interaction energy are reformulated in a way that calculations of expensive real-space electrostatic terms on the 3D grid are completely avoided. These methodical enhancements allow for both, a significant speedup particularly for large solute systems and a smoother convergence of predicted thermodynamic quantities with respect to box size, as illustrated for several benchmark systems

Effect of electrostatic interaction on thermochemical behavior of 12-crown-4 ether in various polar solvents

International Nuclear Information System (INIS)

Barannikov, Vladimir P.; Guseynov, Sabir S.; Vyugin, Anatoliy I.

2010-01-01

The enthalpies of solution of 12-crown-4 ether have been measured in chloroform, ethyl acetate, acetone, pyridine, acetonitrile and methanol at 298.15 K. The values of enthalpy of solvation and solute-solvent interaction were determined from the obtained results and similar literature data for 12-crown-4 in solvents of various polarities. It was shown that the certain correlation is observed between the enthalpy of solute-solvent interaction and the squared dipole moment of the solvent molecules for solutions in tetrachlormethane, ethyl acetate, pyridine, acetonitrile, DMF, DMSO and propylene carbonate. This means that the electrostatic interaction of 12-crown-4 with polar solvent molecules contributes significantly to the exothermic effect of solvation. The understated negative value was found for the enthalpy of interaction of 12-crown-4 with acetone that can be connected with domination of low polar conformer of the crown ether in acetone medium. The most negative values of enthalpy of solvation are observed for solutions in chloroform and water because of hydrogen bonding between O-atoms of crown ether and molecules of the indicated solvents. This effect is not observed for methanol. The negative coefficient of pairwise solute-solute interaction in methanol indicates that the effects of solvophobic solute-solute interaction and H-bonding of the ether molecule with chain associates of methanol are not evinced in the thermochemical behavior of 12-crown-4.

Molecular dynamics simulations of lipid bilayers : major artifacts due to truncating electrostatic interactions

NARCIS (Netherlands)

Patra, M.; Karttunen, M.E.J.; Hyvönen, M.T.; Falck, E.; Lindqvist, P.; Vattulainen, I.

2003-01-01

We study the influence of truncating the electrostatic interactions in a fully hydrated pure dipalmitoylphosphatidylcholine (DPPC) bilayer through 20 ns molecular dynamics simulations. The computations in which the electrostatic interactions were truncated are compared to similar simulations using

A hybrid parallel architecture for electrostatic interactions in the simulation of dissipative particle dynamics

Science.gov (United States)

Yang, Sheng-Chun; Lu, Zhong-Yuan; Qian, Hu-Jun; Wang, Yong-Lei; Han, Jie-Ping

2017-11-01

, which approximately take up most of the total simulation time. Although the parallel method CU-ENUF (Yang et al., 2016) based on GPU has achieved a qualitative leap compared with previous methods in electrostatic interactions computation, the computation capability is limited to the throughput capacity of a single GPU for super-scale simulation system. Therefore, we should look for an effective method to handle the calculation of electrostatic interactions efficiently for a simulation system with super-scale size. Solution method: We constructed a hybrid parallel architecture, in which CPU and GPU are combined to accelerate the electrostatic computation effectively. Firstly, the simulation system is divided into many subtasks via domain-decomposition method. Then MPI (Message Passing Interface) is used to implement the CPU-parallel computation with each computer node corresponding to a particular subtask, and furthermore each subtask in one computer node will be executed in GPU in parallel efficiently. In this hybrid parallel method, the most critical technical problem is how to parallelize a CUNFFT (nonequispaced fast Fourier transform based on CUDA) in the parallel strategy, which is conquered effectively by deep-seated research of basic principles and some algorithm skills. Restrictions: The HP-ENUF is mainly oriented to super-scale system simulations, in which the performance superiority is shown adequately. However, for a small simulation system containing less than 106 particles, the mode of multiple computer nodes has no apparent efficiency advantage or even lower efficiency due to the serious network delay among computer nodes, than the mode of single computer node. References: (1) S.-C. Yang, H.-J. Qian, Z.-Y. Lu, Appl. Comput. Harmon. Anal. 2016, http://dx.doi.org/10.1016/j.acha.2016.04.009. (2) S.-C. Yang, Y.-L. Wang, G.-S. Jiao, H.-J. Qian, Z.-Y. Lu, J. Comput. Chem. 37 (2016) 378. (3) S.-C. Yang, Y.-L. Zhu, H.-J. Qian, Z.-Y. Lu, Appl. Chem. Res. Chin. Univ

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

Science.gov (United States)

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

2018-05-01

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

On the role of electrostatics on protein-protein interactions

Science.gov (United States)

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

Experimental investigation of the impact of compound-specific dispersion and electrostatic interactions on transient transport and solute breakthrough

Science.gov (United States)

Muniruzzaman, Muhammad; Rolle, Massimo

2017-02-01

This study investigates the effects of compound-specific diffusion/dispersion and electrochemical migration on transient solute transport in saturated porous media. We conducted laboratory bench-scale experiments, under advection-dominated regimes (seepage velocity: 0.5, 5, 25 m/d), in a quasi two-dimensional flow-through setup using pulse injection of multiple tracers (both uncharged and ionic species). Extensive sampling and measurement of solutes' concentrations (˜1500 samples; >3000 measurements) were performed at the outlet of the flow-through setup, at high spatial and temporal resolution. The experimental results show that compound-specific effects and charge-induced Coulombic interactions are important not only at low velocities and/or for steady state plumes but also for transient transport under high flow velocities. Such effects can lead to a remarkably different behavior of measured breakthrough curves also at very high Péclet numbers. To quantitatively interpret the experimental results, we used four modeling approaches: classical advection-dispersion equation (ADE), continuous time random walk (CTRW), dual-domain mass transfer model (DDMT), and a multicomponent ionic dispersion model. The latter is based on the multicomponent formulation of coupled diffusive/dispersive fluxes and was used to describe and explain the electrostatic effects of charged species. Furthermore, we determined experimentally the temporal profiles of the flux-related dilution index. This metric of mixing, used in connection with the traditional solute breakthrough curves, proved to be useful to correctly distinguish between plume spreading and mixing, particularly for the cases in which the sole analysis of integrated concentration breakthrough curves may lead to erroneous interpretation of plume dilution.

Optimized Baxter model of protein solutions : Electrostatics versus adhesion

NARCIS (Netherlands)

Prinsen, P.; Odijk, T.

2004-01-01

A theory is set up of spherical proteins interacting by screened electrostatics and constant adhesion, in which the effective adhesion parameter is optimized by a variational principle for the free energy. An analytical approach to the second virial coefficient is first outlined by balancing the

Inductive and electrostatic acceleration in relativistic jet-plasma interactions.

Science.gov (United States)

Ng, Johnny S T; Noble, Robert J

2006-03-24

We report on the observation of rapid particle acceleration in numerical simulations of relativistic jet-plasma interactions and discuss the underlying mechanisms. The dynamics of a charge-neutral, narrow, electron-positron jet propagating through an unmagnetized electron-ion plasma was investigated using a three-dimensional, electromagnetic, particle-in-cell computer code. The interaction excited magnetic filamentation as well as electrostatic plasma instabilities. In some cases, the longitudinal electric fields generated inductively and electrostatically reached the cold plasma-wave-breaking limit, and the longitudinal momentum of about half the positrons increased by 50% with a maximum gain exceeding a factor of 2 during the simulation period. Particle acceleration via these mechanisms occurred when the criteria for Weibel instability were satisfied.

Electro-osmosis over inhomogeneously charged surfaces in presence of non-electrostatic ion-ion interactions

Science.gov (United States)

Ghosh, Uddipta; Chakraborty, Suman

2016-06-01

In this study, we attempt to bring out a generalized formulation for electro-osmotic flows over inhomogeneously charged surfaces in presence of non-electrostatic ion-ion interactions. To this end, we start with modified electro-chemical potential of the individual species and subsequently use it to derive modified Nernst-Planck equation accounting for the ionic fluxes generated because of the presence of non-electrostatic potential. We establish what we refer to as the Poisson-Helmholtz-Nernst-Planck equations, coupled with the Navier-Stokes equations, to describe the complete transport process. Our analysis shows that the presence of non-electrostatic interactions between the ions results in an excess body force on the fluid, and modifies the osmotic pressure as well, which has hitherto remained unexplored. We further apply our analysis to a simple geometry, in an effort to work out the Smoluchowski slip velocity for thin electrical double layer limits. To this end, we employ singular perturbation and develop a general framework for the asymptotic analysis. Our calculations reveal that the final expression for slip velocity remains the same as that without accounting for non-electrostatic interactions. However, the presence of non-electrostatic interactions along with ion specificity can significantly change the quantitative behavior of Smoluchowski slip velocity. We subsequently demonstrate that the presence of non-electrostatic interactions may significantly alter the effective interfacial potential, also termed as the "Zeta potential." Our analysis can potentially act as a guide towards the prediction and possibly quantitative determination of the implications associated with the existence of non-electrostatic potential, in an electrokinetic transport process.

Vesicle fusion with bilayer lipid membrane controlled by electrostatic interaction

Directory of Open Access Journals (Sweden)

Azusa Oshima

2017-09-01

Full Text Available The fusion of proteoliposomes is a promising approach for incorporating membrane proteins in artificial lipid membranes. In this study, we employed an electrostatic interaction between vesicles and supported bilayer lipid membranes (s-BLMs to control the fusion process. We combined large unilamellar vesicles (LUVs containing anionic lipids, which we used instead of proteoliposomes, and s-BLMs containing cationic lipids to control electrostatic interaction. Anionic LUVs were never adsorbed or ruptured on the SiO2 substrate with a slight negative charge, and selectively fused with cationic s-BLMs. The LUVs can be fused effectively to the target position. Furthermore, as the vesicle fusion proceeds and some of the positive charges are neutralized, the attractive interaction weakens and finally the vesicle fusion saturates. In other words, we can control the number of LUVs fused with s-BLMs by controlling the concentration of the cationic lipids in the s-BLMs. The fluidity of the s-BLMs after vesicle fusion was confirmed to be sufficiently high. This indicates that the LUVs attached to the s-BLMs were almost completely fused, and there were few intermediate state vesicles in the fusion process. We could control the position and amount of vesicle fusion with the s-BLMs by employing an electrostatic interaction.

Embedding beyond electrostatics

DEFF Research Database (Denmark)

Nåbo, Lina J.; Olsen, Jógvan Magnus Haugaard; Holmgaard List, Nanna

2016-01-01

We study excited states of cholesterol in solution and show that, in this specific case, solute wave-function confinement is the main effect of the solvent. This is rationalized on the basis of the polarizable density embedding scheme, which in addition to polarizable embedding includes non-electrostatic...... repulsion that effectively confines the solute wave function to its cavity. We illustrate how the inclusion of non-electrostatic repulsion results in a successful identification of the intense π → π∗ transition, which was not possible using an embedding method that only includes electrostatics....... This underlines the importance of non-electrostatic repulsion in quantum-mechanical embedding-based methods....

Tuning of electrostatic vs. depletion interaction in deciding the phase behavior of nanoparticle-polymer system

Energy Technology Data Exchange (ETDEWEB)

Kumar, Sugam, E-mail: sugam@barc.gov.in; Aswal, V. K. [Solid State Physics Division, Bhabha Atomic Research Centre, Mumbai 400 085 (India); Kohlbrecher, J. [Laboratory for Neutron Scattering, Paul Scherrer Institut, H-5232 PSI Villigen (Switzerland)

2015-06-24

Nanoparticle-polymer system interestingly show a re-entrant phase behavior where charge stabilized silica nanoparticles (phase I) undergo particle clustering (phase II) and then back to individual particles (phase I) as a function of polymer concentration. Such phase behavior arises as a result of dominance of various interactions (i) nanoparticle-nanoparticle electrostatic repulsion (ii) polymer induced attractive depletion between nanoparticles and (iii) polymer-polymer repulsion, at different concentration regimes. Small-angle neutron scattering (SANS) has been used to study the evolution of interaction during this re-entrant phase behavior of nanoparticles by contrast-marching the polymer. The SANS data have been modeled using a two-Yukawa potential accounting for both attractive and repulsive parts of the interaction between nanoparticles. The degree of both of these parts has been separately tuned by varying the polymer concentration and ionic strength of the solution. Both of these parts are found to have long-range nature. At low polymer concentrations, the electrostatic repulsion dominates over the depletion attraction. The magnitude and the range of the depletion interaction increase with the polymer concentration leading to nanoparticle clustering. At higher polymer concentrations, the increased polymer-polymer repulsion reduces the strength of depletion leading to re-entrant phase behavior. The clusters formed under depletion attraction are found to have surface fractal morphology.

Tuning of electrostatic vs. depletion interaction in deciding the phase behavior of nanoparticle-polymer system

International Nuclear Information System (INIS)

Kumar, Sugam; Aswal, V. K.; Kohlbrecher, J.

2015-01-01

Nanoparticle-polymer system interestingly show a re-entrant phase behavior where charge stabilized silica nanoparticles (phase I) undergo particle clustering (phase II) and then back to individual particles (phase I) as a function of polymer concentration. Such phase behavior arises as a result of dominance of various interactions (i) nanoparticle-nanoparticle electrostatic repulsion (ii) polymer induced attractive depletion between nanoparticles and (iii) polymer-polymer repulsion, at different concentration regimes. Small-angle neutron scattering (SANS) has been used to study the evolution of interaction during this re-entrant phase behavior of nanoparticles by contrast-marching the polymer. The SANS data have been modeled using a two-Yukawa potential accounting for both attractive and repulsive parts of the interaction between nanoparticles. The degree of both of these parts has been separately tuned by varying the polymer concentration and ionic strength of the solution. Both of these parts are found to have long-range nature. At low polymer concentrations, the electrostatic repulsion dominates over the depletion attraction. The magnitude and the range of the depletion interaction increase with the polymer concentration leading to nanoparticle clustering. At higher polymer concentrations, the increased polymer-polymer repulsion reduces the strength of depletion leading to re-entrant phase behavior. The clusters formed under depletion attraction are found to have surface fractal morphology

Direct electron and ion fluid computation of high electrostatic fields in dense inhomogeneous plasmas with subsequent nonlinear optical and dynamical laser interaction

International Nuclear Information System (INIS)

Lalousis, P.

1984-01-01

Nonthermal direct electrodynamic interaction between laser energy and a fully ionized plasma was studied. The particular emphasis is on the action of nonlinear forces, in which the optical electromagnetic fields act on the plasma electrons which then transfer their energy to the ions electrostatically. Instead of the usual single fluid model, the plasma is treated as two separate conducting fluids for electrons and ions, coupled by momentum and Coulomb interactions. The equations governing the two fluids are derived from first principles, and numerical algorithms for computing these equations are developed, enabling the plasma oscillatons to be resolved and studied. Fully ionized plasma expansion without laser irradiation is studied first numerically. Remarkable damping mechanisms by coupling to ion oscillations have been observed. Inhomogeneities in densities of the two fluids result in large electrostatic fields and double layers are generated. There is quite close agreement between numerically calculated electrostatic fields and analytical solutions. Laser interaction with fully ionized plasma is also studied numerically. The generation of cavitons is numerically observed, and it is inferred that laser plasma interactions produce very high electrostatic fields in the vicinity of cavitons. It is further shown that charge neutrality is not necessarily maintained in a caviton

Simple and Accurate Analytical Solutions of the Electrostatically Actuated Curled Beam Problem

KAUST Repository

Younis, Mohammad I.

2014-01-01

We present analytical solutions of the electrostatically actuated initially deformed cantilever beam problem. We use a continuous Euler-Bernoulli beam model combined with a single-mode Galerkin approximation. We derive simple analytical expressions

Probing lipid membrane electrostatics

Science.gov (United States)

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 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

Quantitative nanoscale electrostatics of viruses.

Science.gov (United States)

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.

Improving the treatment of coarse-grain electrostatics: CVCEL

Energy Technology Data Exchange (ETDEWEB)

Ceres, N.; Lavery, R., E-mail: richard.lavery@ibcp.fr [Bioinformatics: Structures and Interactions, Institut de Biologie et Chimie des Protéines, BMSSI UMR CNRS 5086/Université Lyon I, 7 Passage du Vercors, Lyon 69367 (France)

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.

Improving the treatment of coarse-grain electrostatics: CVCEL

International Nuclear Information System (INIS)

Ceres, N.; Lavery, R.

2015-01-01

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

Improving the treatment of coarse-grain electrostatics: CVCEL.

Science.gov (United States)

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.

AESOP: A Python Library for Investigating Electrostatics in Protein Interactions.

Science.gov (United States)

Harrison, Reed E S; Mohan, Rohith R; Gorham, Ronald D; Kieslich, Chris A; Morikis, Dimitrios

2017-05-09

Electric fields often play a role in guiding the association of protein complexes. Such interactions can be further engineered to accelerate complex association, resulting in protein systems with increased productivity. This is especially true for enzymes where reaction rates are typically diffusion limited. To facilitate quantitative comparisons of electrostatics in protein families and to describe electrostatic contributions of individual amino acids, we previously developed a computational framework called AESOP. We now implement this computational tool in Python with increased usability and the capability of performing calculations in parallel. AESOP utilizes PDB2PQR and Adaptive Poisson-Boltzmann Solver to generate grid-based electrostatic potential files for protein structures provided by the end user. There are methods within AESOP for quantitatively comparing sets of grid-based electrostatic potentials in terms of similarity or generating ensembles of electrostatic potential files for a library of mutants to quantify the effects of perturbations in protein structure and protein-protein association. Copyright © 2017 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Efficient Algorithms for Electrostatic Interactions Including Dielectric Contrasts

Directory of Open Access Journals (Sweden)

Christian Holm

2013-10-01

Full Text Available Coarse-grained models of soft matter are usually combined with implicit solvent models that take the electrostatic polarizability into account via a dielectric background. In biophysical or nanoscale simulations that include water, this constant can vary greatly within the system. Performing molecular dynamics or other simulations that need to compute exact electrostatic interactions between charges in those systems is computationally demanding. We review here several algorithms developed by us that perform exactly this task. For planar dielectric surfaces in partial periodic boundary conditions, the arising image charges can be either treated with the MMM2D algorithm in a very efficient and accurate way or with the electrostatic layer correction term, which enables the user to use his favorite 3D periodic Coulomb solver. Arbitrarily-shaped interfaces can be dealt with using induced surface charges with the induced charge calculation (ICC* algorithm. Finally, the local electrostatics algorithm, MEMD(Maxwell Equations Molecular Dynamics, even allows one to employ a smoothly varying dielectric constant in the systems. We introduce the concepts of these three algorithms and an extension for the inclusion of boundaries that are to be held fixed at a constant potential (metal conditions. For each method, we present a showcase application to highlight the importance of dielectric interfaces.

Coarse-grained electrostatic interactions of coronene: Towards the crystalline phase

Energy Technology Data Exchange (ETDEWEB)

Heinemann, Thomas, E-mail: thomas.heinemann@tu-berlin.de; Klapp, Sabine H. L., E-mail: klapp@physik.tu-berlin.de [Institut für Theoretische Physik, Technische Universität Berlin, Hardenbergstr. 36, 10623 Berlin (Germany); Palczynski, Karol, E-mail: karol.palczynski@helmholtz-berlin.de; Dzubiella, Joachim, E-mail: joachim.dzubiella@helmholtz-berlin.de [Institut für Physik, Humboldt Universität zu Berlin, Newtonstraße 15, 12489 Berlin (Germany); Institut für Weiche Materie und Funktionale Materialen, Helmholtz-Zentrum Berlin für Materialien und Energie, Hahn-Meitner Platz 1, 14109 Berlin (Germany)

2015-11-07

In this article, we present and compare two different, coarse-grained approaches to model electrostatic interactions of disc-shaped aromatic molecules, specifically coronene. Our study builds on our previous work [T. Heinemann et al., J. Chem. Phys. 141, 214110 (2014)], where we proposed, based on a systematic coarse-graining procedure starting from the atomistic level, an anisotropic effective (Gay-Berne-like) potential capable of describing van der Waals contributions to the interaction energy. To take into account electrostatics, we introduce, first, a linear quadrupole moment along the symmetry axis of the coronene disc. The second approach takes into account the fact that the partial charges within the molecules are distributed in a ring-like fashion. We then reparametrize the effective Gay-Berne-like potential such that it matches, at short distances, the ring-ring potential. To investigate the validity of these two approaches, we perform many-particle molecular dynamics simulations, focusing on the crystalline phase (karpatite) where electrostatic interaction effects are expected to be particularly relevant for the formation of tilted stacked columns. Specifically, we investigate various structural parameters as well as the melting transition. We find that the second approach yields consistent results with those from experiments despite the fact that the underlying potential decays with the wrong distance dependence at large molecule separations. Our strategy can be transferred to a broader class of molecules, such as benzene or hexabenzocoronene.

Coarse-grained electrostatic interactions of coronene: Towards the crystalline phase

International Nuclear Information System (INIS)

Heinemann, Thomas; Klapp, Sabine H. L.; Palczynski, Karol; Dzubiella, Joachim

2015-01-01

In this article, we present and compare two different, coarse-grained approaches to model electrostatic interactions of disc-shaped aromatic molecules, specifically coronene. Our study builds on our previous work [T. Heinemann et al., J. Chem. Phys. 141, 214110 (2014)], where we proposed, based on a systematic coarse-graining procedure starting from the atomistic level, an anisotropic effective (Gay-Berne-like) potential capable of describing van der Waals contributions to the interaction energy. To take into account electrostatics, we introduce, first, a linear quadrupole moment along the symmetry axis of the coronene disc. The second approach takes into account the fact that the partial charges within the molecules are distributed in a ring-like fashion. We then reparametrize the effective Gay-Berne-like potential such that it matches, at short distances, the ring-ring potential. To investigate the validity of these two approaches, we perform many-particle molecular dynamics simulations, focusing on the crystalline phase (karpatite) where electrostatic interaction effects are expected to be particularly relevant for the formation of tilted stacked columns. Specifically, we investigate various structural parameters as well as the melting transition. We find that the second approach yields consistent results with those from experiments despite the fact that the underlying potential decays with the wrong distance dependence at large molecule separations. Our strategy can be transferred to a broader class of molecules, such as benzene or hexabenzocoronene

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

International Nuclear Information System (INIS)

Mereghetti, Paolo; Martinez, Michael; Wade, Rebecca C

2014-01-01

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

Interactions between halloysite nanotubes and poly(styrene sulfonate) in solution

Energy Technology Data Exchange (ETDEWEB)

Kim, Jae Heon; Ryu, Jung Ju; Shin, Joo Huei; Lee, Hoik; Sohn, Dae Won [Dept. of Chemistry and Research Institute for Convergence of Basic Science, Hanyang University, Seoul (Korea, Republic of); Kim, Ick Soo [Nano Fusion Technology Research Lab, Division of Frontier Fibers, Institute for Fiber Engineering (IFES), Interdisciplinary Cluster for Cutting Edge Research (ICCER), Shinshu University, Nagano (Japan)

2017-01-15

The interaction between halloysite nanotubes (HNT) and poly(styrene sulfonate) (PSS) in aqueous solution was investigated by dynamic light scattering. Dynamic behavior of HNT/PSS was observed with different salt, HNT, and PSS concentrations. The HNT colloids were stabilized by PSS over a wide range of HNT concentrations, and HNT suspension in dilute solution formed stable HNT/PSS particles. On the other hand, HNT particles aggregated as sediments at higher concentrations due to strong attraction among HNT rods, and HNT aggregates were stabilized by additional PSS. The interactions between HNT and PSS are described by the van der Waals–London force (VDWL). The stabilization process of HNT/PSS particles in salt solution was proposed by comparing the hydrodynamic radii and apparent intensities of samples. The results demonstrate that electrostatic, steric, and depletion stabilization processes are responsible for the stable dispersion of HNT even at high concentration.

Electrostatic double-layer interaction between stacked charged bilayers

Science.gov (United States)

Hishida, Mafumi; Nomura, Yoko; Akiyama, Ryo; Yamamura, Yasuhisa; Saito, Kazuya

2017-10-01

The inapplicability of the DLVO theory to multilayered anionic bilayers is found in terms of the co-ion-valence dependence of the lamellar repeat distance. Most of the added salt is expelled from the interlamellar space to the bulk due to the Gibbs-Donnan effect on multiple bilayers with the bulk. The electrostatic double-layer interaction is well expressed by the formula recently proposed by Trefalt. The osmotic pressure due to the expelled ions, rather than the van der Waals interaction, is the main origin of the attractive force between the bilayers.

Electrostatic interactions between immunoglobulin (IgG) molecules and a charged sorbent

NARCIS (Netherlands)

Bremer, M.G.E.G.; Duval, J.; Norde, Willem; Lyklema, J.

2004-01-01

The influence of electrostatic interactions on the adsorption of IgG is examined both theoretically and experimentally. The long-range interaction between IgG and the charged sorbent surface is treated in terms of the DLVO theory taking into account the possibility of charge- and potential

Interaction between two parallel plates covered with a polyelectrolyte brush layer in an electrolyte solution.

Science.gov (United States)

Ohshima, Hiroyuki

An approximate analytic expression is derived for the interaction energy between two parallel plates covered with a polyelectrolyte brush layer in an electrolyte solution. The interaction energy has three components: electrostatic interaction energy between two brush layers before and after their contact, steric interaction energy between two brush layers after their contact, and the van der Waals interaction energy between the cores of the plates. It is shown that these three components are of the same order of magnitude and contribute equally to the total interaction energy between two polyelectrolyte-coated plates in an electrolyte solution. On the basis of Derjaguin's approximation, an approximate expression for the interaction energy between two spherical particles covered with polyelectrolyte brush layers is also derived.

Manipulation and Investigation of Uniformly-Spaced Nanowire Array on a Substrate via Dielectrophoresis and Electrostatic Interaction

Directory of Open Access Journals (Sweden)

U Hyeok Choi

2018-06-01

Full Text Available Directed-assembly of nanowires on the dielectrics-covered parallel electrode structure is capable of producing uniformly-spaced nanowire array at the electrode gap due to dielectrophoretic nanowire attraction and electrostatic nanowire repulsion. Beyond uniformly-spaced nanowire array formation, the control of spacing in the array is beneficial in that it should be the experimental basis of the precise positioning of functional nanowires on a circuit. Here, we investigate the material parameters and bias conditions to modulate the nanowire spacing in the ordered array, where the nanowire array formation is readily attained due to the electrostatic nanowire interaction. A theoretical model for the force calculation and the simulation of the induced charge in the assembled nanowire verifies that the longer nanowires on thicker dielectric layer tend to be assembled with a larger pitch due to the stronger nanowire-nanowire electrostatic repulsion, which is consistent with the experimental results. It was claimed that the stronger dielectrophoretic force is likely to attract more nanowires that are suspended in solution at the electrode gap, causing them to be less-spaced. Thus, we propose a generic mechanism, competition of dielectrophoretic and electrostatic force, to determine the nanowire pitch in an ordered array. Furthermore, this spacing-controlled nanowire array offers a way to fabricate the high-density nanodevice array without nanowire registration.

Experimental investigation of the impact of compound-specific dispersion and electrostatic interactions on transient transport and solute breakthrough

DEFF Research Database (Denmark)

Muniruzzaman, Muhammad; Rolle, Massimo

2017-01-01

. The experimental results show that compound-specific effects and charge-induced Coulombic interactions are important not only at low velocities and/or for steady state plumes but also for transient transport under high flow velocities. Such effects can lead to a remarkably different behavior of measured....... The latter is based on the multicomponent formulation of coupled diffusive/dispersive fluxes and was used to describe and explain the electrostatic effects of charged species. Furthermore, we determined experimentally the temporal profiles of the flux-related dilution index. This metric of mixing, used...

Enhanced Cycling Stability of Lithium–Sulfur batteries by Electrostatic-Interaction

International Nuclear Information System (INIS)

Ma, Zhaoling; Huang, Xiaobing; Jiang, Qianqian; Huo, Jia; Wang, Shuangyin

2015-01-01

Highlights: • Electrostatic interaction is utilized to hinder the shuttling of polysulfides. • Directly functionalizing SG can better prolong the cycle life of Li–S batteries. • SG/PDDA showed significantly improved capacity retention. - Abstract: Lithiums–sulfur battery is considered as one of the most promising energy storage devices to replace the current Li ion batteries because of its high theoretical capacity of 1675 mA h g −1 . However, the poor cycle stability hinders the further development of this battery system. In order to improve the stability of Li–S batteries, the diffusion of polysulfides from electrodes into electrolyte should be suppressed. Herein, we utilize a positively charged polyelectrolyte to functionalize the electrode materials with the aim to hamper the polysulfides dissolution via electrostatic interaction between strong positively charged polyelectrolyte and negatively charged polysulfides anion. The effect of the functionalization quantity of poly(diallyl dimethylammonium) chloride (PDDA) and functionalization sequence on cycling performances is investigated in detail. It is found that the sulfur–graphene composite (SG) directly functionalized with 10 times PDDA exhibited best cycling stability. At a discharge current density of 0.2 C, much higher capacity retention was realized on the functionalized electrodes than the unfunctionalized (81% vs. 47.3%) after 120 cycles. The as-observed results demonstrate that the electrostatic interaction can effectively prolong the cycling life of Li–S batteries, which provides a new promising strategy for improving the electrochemical performance of Li–S batteries.

Numerical solution of electrostatic problems of the accelerator project VICKSI

International Nuclear Information System (INIS)

Janetzki, U.

1975-03-01

In this work, the numerical solution to a few of the electrostatic problems is dealt with which have occured within the framework of the heavy ion accelerator project VICKSI. By means of these selected examples, the versatile applicability of the numerical method is to be demonstrated, and simultaneously assistance is given for the solution of similar problems. The numerical process for solving ion-optics problems consists generally of two steps. In the first step, the potential distribution for a given boundary value problem is iteratively calculated for the Laplace equation, and then the image characteristics of the electostatic lense are investigated using the Raytrace method. (orig./LH) [de

Electrostatic Charging and Particle Interactions in Microscopic Insulating Grains

Science.gov (United States)

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

Coarse-Grained Modeling of Polyelectrolyte Solutions

Science.gov (United States)

Denton, Alan R.; May, Sylvio

2014-03-01

Ionic mixtures, such as electrolyte and polyelectrolyte solutions, have attracted much attention recently for their rich and challenging combination of electrostatic and non-electrostatic interparticle forces and their practical importance, from battery technologies to biological systems. Hydration of ions in aqueous solutions is known to entail ion-specific effects, including variable solubility of organic molecules, as manifested in the classic Hofmeister series for salting-in and salting-out of proteins. The physical mechanism by which the solvent (water) mediates effective interactions between ions, however, is still poorly understood. Starting from a microscopic model of a polyelectrolyte solution, we apply a perturbation theory to derive a coarse-grained model of ions interacting through both long-range electrostatic and short-range solvent-induced pair potentials. Taking these effective interactions as input to molecular dynamics simulations, we calculate structural and thermodynamic properties of aqueous ionic solutions. This work was supported by the National Science Foundation under Grant No. DMR-1106331.

Effect of electrostatic interactions on the formation of proton transfer ...

Indian Academy of Sciences (India)

WINTEC

We report here a theoretical study on the effect of electrostatic interactions on the formation .... has also been noted in the case of the mutant Lys- ... we outline the theoretical method used. ... The starting point of our analysis is a high-reso-.

Electrostatic coupling of ion pumps.

Science.gov (United States)

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

1992-01-01

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

Limits of applicability of the quasilinear approximation to the electrostatic wave-plasma interaction

Science.gov (United States)

Zacharegkas, Georgios; Isliker, Heinz; Vlahos, Loukas

2016-11-01

The limitation of the Quasilinear Theory (QLT) to describe the diffusion of electrons and ions in velocity space when interacting with a spectrum of large amplitude electrostatic Langmuir, Upper and Lower hybrid waves, is analyzed. We analytically and numerically estimate the threshold for the amplitude of the waves above which the QLT breaks down, using a test particle code. The evolution of the velocity distribution, the velocity-space diffusion coefficients, the driven current, and the heating of the particles are investigated, for the interaction with small and large amplitude electrostatic waves, that is, in both regimes, where QLT is valid and where it clearly breaks down.

Distinguishing magnetic and electrostatic interactions by a Kelvin probe force microscopy–magnetic force microscopy combination

Directory of Open Access Journals (Sweden)

Miriam Jaafar

2011-09-01

Full Text Available The most outstanding feature of scanning force microscopy (SFM is its capability to detect various different short and long range interactions. In particular, magnetic force microscopy (MFM is used to characterize the domain configuration in ferromagnetic materials such as thin films grown by physical techniques or ferromagnetic nanostructures. It is a usual procedure to separate the topography and the magnetic signal by scanning at a lift distance of 25–50 nm such that the long range tip–sample interactions dominate. Nowadays, MFM is becoming a valuable technique to detect weak magnetic fields arising from low dimensional complex systems such as organic nanomagnets, superparamagnetic nanoparticles, carbon-based materials, etc. In all these cases, the magnetic nanocomponents and the substrate supporting them present quite different electronic behavior, i.e., they exhibit large surface potential differences causing heterogeneous electrostatic interaction between the tip and the sample that could be interpreted as a magnetic interaction. To distinguish clearly the origin of the tip–sample forces we propose to use a combination of Kelvin probe force microscopy (KPFM and MFM. The KPFM technique allows us to compensate in real time the electrostatic forces between the tip and the sample by minimizing the electrostatic contribution to the frequency shift signal. This is a great challenge in samples with low magnetic moment. In this work we studied an array of Co nanostructures that exhibit high electrostatic interaction with the MFM tip. Thanks to the use of the KPFM/MFM system we were able to separate the electric and magnetic interactions between the tip and the sample.

Electrostatic Origin of the Red Solvatochromic Shift of DFHBDI in RNA Spinach.

Science.gov (United States)

Bose, Samik; Chakrabarty, Suman; Ghosh, Debashree

2017-05-11

Interactions with the environment tune the spectral properties of biological chromophores, e.g., fluorescent proteins. Understanding the relative contribution of the various types of noncovalent interactions in the spectral shifts can provide rational design principles toward developing new fluorescent probes. In this work, we investigate the origin of the red shift in the absorption spectra of the difluoro hydroxybenzylidene dimethyl imidazolinone (DFHBDI) chromophore in RNA spinach as compared to the aqueous solution. We systematically decompose the effects of various components of interactions, namely, stacking, hydrogen bonding, and long-range electrostatics, in order to elucidate the relative role of these interactions in the observed spectral behavior. We find that the absorption peak of DFHBDI is red-shifted by ∼0.35 eV in RNA relative to the aqueous solution. Earlier proposals from Huang and co-workers have implicated the stacking interactions between DFHBDI and nucleic acid bases to be the driving force behind the observed red shift. In contrast, our findings reveal that the long-range electrostatic interactions between DFHBDI and negatively charged RNA make the most significant contribution. Moreover, we notice that the opposing electrostatic fields due to the RNA backbone and the polarized water molecules around the RNA give rise to the resultant red shift. Our results emphasize the effect of strong heterogeneity in the various environmental factors that might be competing with each other.

Rational design of viscosity reducing mutants of a monoclonal antibody: hydrophobic versus electrostatic inter-molecular interactions.

Science.gov (United States)

Nichols, Pilarin; Li, Li; Kumar, Sandeep; Buck, Patrick M; Singh, Satish K; Goswami, Sumit; Balthazor, Bryan; Conley, Tami R; Sek, David; Allen, Martin J

2015-01-01

High viscosity of monoclonal antibody formulations at concentrations ≥100 mg/mL can impede their development as products suitable for subcutaneous delivery. The effects of hydrophobic and electrostatic intermolecular interactions on the solution behavior of MAB 1, which becomes unacceptably viscous at high concentrations, was studied by testing 5 single point mutants. The mutations were designed to reduce viscosity by disrupting either an aggregation prone region (APR), which also participates in 2 hydrophobic surface patches, or a negatively charged surface patch in the variable region. The disruption of an APR that lies at the interface of light and heavy chain variable domains, VH and VL, via L45K mutation destabilized MAB 1 and abolished antigen binding. However, mutation at the preceding residue (V44K), which also lies in the same APR, increased apparent solubility and reduced viscosity of MAB 1 without sacrificing antigen binding or thermal stability. Neutralizing the negatively charged surface patch (E59Y) also increased apparent solubility and reduced viscosity of MAB 1, but charge reversal at the same position (E59K/R) caused destabilization, decreased solubility and led to difficulties in sample manipulation that precluded their viscosity measurements at high concentrations. Both V44K and E59Y mutations showed similar increase in apparent solubility. However, the viscosity profile of E59Y was considerably better than that of the V44K, providing evidence that inter-molecular interactions in MAB 1 are electrostatically driven. In conclusion, neutralizing negatively charged surface patches may be more beneficial toward reducing viscosity of highly concentrated antibody solutions than charge reversal or aggregation prone motif disruption.

Computational Methods for Biomolecular Electrostatics

Science.gov (United States)

Dong, Feng; Olsen, Brett; Baker, Nathan A.

2008-01-01

An understanding of intermolecular interactions is essential for insight into how cells develop, operate, communicate and control their activities. Such interactions include several components: contributions from linear, angular, and torsional forces in covalent bonds, van der Waals forces, as well as electrostatics. Among the various components of molecular interactions, electrostatics are of special importance because of their long range and their influence on polar or charged molecules, including water, aqueous ions, and amino or nucleic acids, which are some of the primary components of living systems. Electrostatics, therefore, play important roles in determining the structure, motion and function of a wide range of biological molecules. This chapter presents a brief overview of electrostatic interactions in cellular systems with a particular focus on how computational tools can be used to investigate these types of interactions. PMID:17964951

Theory of electrostatics and electrokinetics of soft particles

Directory of Open Access Journals (Sweden)

Hiroyuki Ohshima

2009-01-01

Full Text Available We investigate theoretically the electrostatics and electrokinetics of a soft particle, i.e. a hard particle covered with an ion-penetrable surface layer of polyelectrolytes. The electric properties of soft particles in an electrolyte solution, which differ from those of hard particles, are essentially determined by the Donnan potential in the surface layer. In particular, the Donnan potential plays an essential role in the electrostatics and electrokinetics of soft particles. Furthermore, the concept of zeta potential, which is important in the electrokinetics of hard particles, loses its physical meaning in the electrokinetics of soft particles. In this review, we discuss the potential distribution around a soft particle, the electrostatic interaction between two soft particles, and the motion of a soft particle in an electric field.

Correlating Nitrile IR Frequencies to Local Electrostatics Quantifies Noncovalent Interactions of Peptides and Proteins.

Science.gov (United States)

Deb, Pranab; Haldar, Tapas; Kashid, Somnath M; Banerjee, Subhrashis; Chakrabarty, Suman; Bagchi, Sayan

2016-05-05

Noncovalent interactions, in particular the hydrogen bonds and nonspecific long-range electrostatic interactions are fundamental to biomolecular functions. A molecular understanding of the local electrostatic environment, consistently for both specific (hydrogen-bonding) and nonspecific electrostatic (local polarity) interactions, is essential for a detailed understanding of these processes. Vibrational Stark Effect (VSE) has proven to be an extremely useful method to measure the local electric field using infrared spectroscopy of carbonyl and nitrile based probes. The nitrile chemical group would be an ideal choice because of its absorption in an infrared spectral window transparent to biomolecules, ease of site-specific incorporation into proteins, and common occurrence as a substituent in various drug molecules. However, the inability of VSE to describe the dependence of IR frequency on electric field for hydrogen-bonded nitriles to date has severely limited nitrile's utility to probe the noncovalent interactions. In this work, using infrared spectroscopy and atomistic molecular dynamics simulations, we have reported for the first time a linear correlation between nitrile frequencies and electric fields in a wide range of hydrogen-bonding environments that may bridge the existing gap between VSE and H-bonding interactions. We have demonstrated the robustness of this field-frequency correlation for both aromatic nitriles and sulfur-based nitriles in a wide range of molecules of varying size and compactness, including small molecules in complex solvation environments, an amino acid, disordered peptides, and structured proteins. This correlation, when coupled to VSE, can be used to quantify noncovalent interactions, specific or nonspecific, in a consistent manner.

Electrostatic interactions in protein adsorption probed by comparing lysozyme and succinylated lysozyme

NARCIS (Netherlands)

Veen, van der M.; Norde, W.; Cohen Stuart, M.A.

2004-01-01

The influence of electrostatic interactions on protein adsorption was studied by comparing the adsorption of lysozyme and succinylated lysozyme at silica surfaces. The succinylation affects the charge of the protein, but also the stability. Although changes in stability can have an influence on

Transferability of polarizable models for ion-water electrostatic interaction

International Nuclear Information System (INIS)

Masia, Marco

2009-01-01

Studies of ion-water systems at condensed phase and at interfaces have pointed out that molecular and ionic polarization plays an important role for many phenomena ranging from hydrogen bond dynamics to water interfaces' structure. Classical and ab initio Molecular Dynamics simulations reveal that induced dipole moments at interfaces (e.g. air-water and water-protein) are usually high, hinting that polarizable models to be implemented in classical force fields should be very accurate in reproducing the electrostatic properties of the system. In this paper the electrostatic properties of three classical polarizable models for ion-water interaction are compared with ab initio results both at gas and condensed phase. For Li + - water and Cl - -water dimers the reproducibility of total dipole moments obtained with high level quantum chemical calculations is studied; for the same ions in liquid water, Car-Parrinello Molecular Dynamics simulations are used to compute the time evolution of ionic and molecular dipole moments, which are compared with the classical models. The PD2-H2O model developed by the author and coworkers [Masia et al. J. Chem. Phys. 2004, 121, 7362] together with the gaussian intermolecular damping for ion-water interaction [Masia et al. J. Chem. Phys. 2005, 123, 164505] showed to be the fittest in reproducing the ab initio results from gas to condensed phase, allowing for force field transferability.

Nonlocal electrostatics in ionic liquids: The key to an understanding of the screening decay length and screened interactions

Science.gov (United States)

Kjellander, Roland

2016-09-01

Screened electrostatic interactions in ionic liquids are investigated by means of exact statistical mechanical analysis combined with physical arguments that enhance the transparency and conceptual accessibility of the analysis and results. The constituent ions and immersed particles in the liquid can have arbitrary shapes and any internal charge distributions. The decay of the screened electrostatic potential and the free energy of interaction in ionic liquids can be exponentially damped oscillatory (like in molten simple salts) as well as plain exponential and long-ranged (like in dilute electrolyte solutions). Both behaviors are in agreement with the exact statistical mechanical analysis and reasons for their appearances are investigated. Exact but surprisingly simple expressions for the decay parameter κ of the screened electrostatics are obtained, which replace the classical expression for the Debye-Hückel parameter κDH (the reciprocal Debye length). The expressions are applicable both for cases with plain exponential and oscillatory behaviors. The key importance of nonlocal electrostatics is thereby demonstrated explicitly. Dielectric properties of ionic liquids and other electrolytes are investigated, in particular the static dielectric function ɛ ˜ ( k ) and some effective relative permittivities ( Er eff and Er ∗ ), which take roles that the dielectric constant ɛr has for polar liquids consisting of electroneutral molecules. The dielectric constant in the latter case, which is the limit of ɛ ˜ ( k ) when the wave number k → 0, can be expressed solely in terms of dipolar features of the molecules. In contrast to this, the effective dielectric permittivities of ionic liquids have contributions also from quadrupolar, octupolar, and higher multipolar features of the constituent ions. The "dielectric constant" of electrolytes does not exist since ɛ ˜ ( k ) → ∞ when k → 0, a well-known effect of perfect screening. The effective relative

GroPBS: Fast Solver for Implicit Electrostatics of Biomolecules

Directory of Open Access Journals (Sweden)

Franziska eBertelshofer

2015-11-01

Full Text Available Knowledge about the electrostatic potential on the surface of biomolecules or biomembranes under physiological conditions is an important step in the attempt to characterize the physico-chemical properties of these molecules and in particular also their interactions with each other. Additionally, knowledge about solution electrostatics may guide also the design of molecules with specified properties. However, explicit water models come at a high computational cost, rendering them unsuitable for large design studies or for docking purposes. Implicit models with the water phase treated as a continuum require the numerical solution of the Poisson-Boltzmann Equation (PBE. Here, we present a new flexible program for the numerical solution of the PBE, allowing for different geometries, and the explicit and implicit inclusion of membranes. It involves a discretization of space and the computation of the molecular surface. The PBE is solved using finite differences, the resulting set of equations is solved using a Gauss-Seidel method. It is shown for the example of the sucrose transporter ScrY that the implicit inclusion of a surrounding membrane has a strong effect also on the electrostatics within the pore region and thus need to be carefully considered e.g. in design studies on membrane proteins.

Effect of electrostatic Interactions on the Percolation Concentration of Fibrillar ß-Lactoglobuline Gels

NARCIS (Netherlands)

Veerman, C.; Ruis, H.G.M.; Sagis, L.M.C.; Linden, van der E.

2002-01-01

The effect of electrostatic interactions on the critical percolation concentration (cp) of fibrillar -lactoglobulin gels at pH 2 was investigated using rheological measurements, transmission electron microscopy (TEM), and performing conversion experiments. A decreasing cp with increasing ionic

Limiting assumptions in molecular modeling: electrostatics.

Science.gov (United States)

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.

Influence of solvent polarization and non-uniform ion size on electrostatic properties between charged surfaces in an electrolyte solution

Science.gov (United States)

Sin, Jun-Sik

2017-12-01

In this paper, we study electrostatic properties between two similar or oppositely charged surfaces immersed in an electrolyte solution by using the mean-field approach accounting for solvent polarization and non-uniform size effects. Applying a free energy formalism accounting for unequal ion sizes and orientational ordering of water dipoles, we derive coupled and self-consistent equations to calculate electrostatic properties between charged surfaces. Electrostatic properties for similarly charged surfaces depend on the counterion size but not on the coion size. Moreover, electrostatic potential and osmotic pressure between similarly charged surfaces are found to be increased with increasing counterion size. On the other hand, the corresponding ones between oppositely charged surfaces are related to both sizes of positive and negative ions. For oppositely charged surfaces, the electrostatic potential, number density of solvent molecules, and relative permittivity of an electrolyte having unequal ion sizes are not symmetric about the centerline between the charged surfaces. For either case, the consideration of solvent polarization results in a decrease in the electrostatic potential and the osmotic pressure compared to the case without the effect.

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

Science.gov (United States)

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.

The charge effect on the hindrance factors for diffusion and convection of a solute in pores: II

Energy Technology Data Exchange (ETDEWEB)

Akinaga, Takeshi; O-tani, Hideyuki; Sugihara-Seki, Masako, E-mail: r091077@kansai-u.ac.jp [Department of Pure and Applied Physics, Kansai University, Yamate-cho, Suita, Osaka 564-8680 (Japan)

2012-10-15

The diffusion and convection of a solute suspended in a fluid across porous membranes are known to be reduced compared to those in a bulk solution, owing to the fluid mechanical interaction between the solute and the pore wall as well as steric restriction. If the solute and the pore wall are electrically charged, the electrostatic interaction between them could affect the hindrance to diffusion and convection. In this study, the transport of charged spherical solutes through charged circular cylindrical pores filled with an electrolyte solution containing small ions was studied numerically by using a fluid mechanical and electrostatic model. Based on a mean field theory, the electrostatic interaction energy between the solute and the pore wall was estimated from the Poisson-Boltzmann equation, and the charge effect on the solute transport was examined for the solute and pore wall of like charge. The results were compared with those obtained from the linearized form of the Poisson-Boltzmann equation, i.e. the Debye-Hueckel equation. (paper)

Electrostatic interactions drive native-like aggregation of human alanine:glyoxylate aminostransferase.

Science.gov (United States)

Dindo, Mirco; Conter, Carolina; Cellini, Barbara

2017-11-01

Protein aggregate formation is the basis of several misfolding diseases, including those displaying loss-of-function pathogenesis. Although aggregation is often attributed to the population of intermediates exposing hydrophobic surfaces, the contribution of electrostatic forces has recently gained attention. Here, we combined computational and in vitro studies to investigate the aggregation process of human peroxisomal alanine:glyoxylate aminotransferase (AGT), a pyridoxal 5'-phosphate (PLP)-dependent enzyme involved in glyoxylate detoxification. We demonstrated that AGT is susceptible to electrostatic aggregation due to its peculiar surface charge anisotropy and that PLP binding counteracts the self-association process. The two polymorphic mutations P11L and I340M exert opposite effects. The P11L substitution enhances the aggregation tendency, probably by increasing surface charge anisotropy, while I340M plays a stabilizing role. In light of these results, we examined the effects of the most common missense mutations leading to primary hyperoxaluria type I (PH1), a rare genetic disorder associated with abnormal calcium oxalate precipitation in the urinary tract. All of them endow AGT with a strong electrostatic aggregation propensity. Moreover, we predicted that pathogenic mutations of surface residues could alter charge distribution, thus inducing aggregation under physiological conditions. A global model describing the AGT aggregation process is provided. Overall, the results indicate that the contribution of electrostatic interactions in determining the fate of proteins and the effect of amino acid substitutions should not be underestimated and provide the basis for the development of new therapeutic strategies for PH1 aimed at increasing AGT stability. © 2017 Federation of European Biochemical Societies.

Embedding beyond electrostatics-The role of wave function confinement.

Science.gov (United States)

Nåbo, Lina J; Olsen, Jógvan Magnus Haugaard; Holmgaard List, Nanna; Solanko, Lukasz M; Wüstner, Daniel; Kongsted, Jacob

2016-09-14

We study excited states of cholesterol in solution and show that, in this specific case, solute wave-function confinement is the main effect of the solvent. This is rationalized on the basis of the polarizable density embedding scheme, which in addition to polarizable embedding includes non-electrostatic repulsion that effectively confines the solute wave function to its cavity. We illustrate how the inclusion of non-electrostatic repulsion results in a successful identification of the intense π → π(∗) transition, which was not possible using an embedding method that only includes electrostatics. This underlines the importance of non-electrostatic repulsion in quantum-mechanical embedding-based methods.

Teaching Electrostatics and Entropy in Introductory Physics

Science.gov (United States)

Reeves, Mark

Entropy changes underlie the physics that dominates biological interactions. Indeed, introductory biology courses often begin with an exploration of the qualities of water that are important to living systems. However, one idea that is not explicitly addressed in most introductory physics or biology courses is important contribution of the entropy in driving fundamental biological processes towards equilibrium. I will present material developed to teach electrostatic screening in solutions and the function of nerve cells where entropic effects act to counterbalance electrostatic attraction. These ideas are taught in an introductory, calculus-based physics course to biomedical engineers using SCALEUP pedagogy. Results of student mastering of complex problems that cross disciplinary boundaries between biology and physics, as well as the challenges that they face in learning this material will be presented.

SIMION, Electrostatic Lens Analysis and Design

International Nuclear Information System (INIS)

Dahl, David A.

2001-01-01

1 - Description of program or function: SIMION is an electrostatic lens analysis and design program. In SIMION an electrostatic lens is defined as a two-dimensional electrostatic potential array containing both electrode and non-electrode points. The potential array is refined using over-relaxation methods allowing voltage contours and ion trajectories to be computed and plotted. Planar and cylindrical symmetry assumptions allow the two-dimensional fields to support three-dimensional ion trajectory calculations. In addition, the user has the option of writing simple programs which can among other actions control field scale factors, dynamically adjust electrodes, and define explicit three-dimensional field functions (e.g. a quadrupole) used in lieu of array fields in specified portions of the potential array. Magnetic fields can be specified for computing ion trajectories in many electrostatic and magnetic field environments. An interactive graphics interface that uses a high resolution color display and mouse allows the user to view electrodes, trajectories, and contours on the screen prior to plotting, and a memory zoom feature permits expansion of selected areas in the current view. The mouse can be operated to edit the potential array, initialize voltage gradients, or resize the potential array. 2 - Method of solution: SIMION is designed to model the electrostatic fields and forces created by a collection of shaped electrodes given certain symmetry assumptions. The electrostatic fields are modeled as boundary value problem solutions of a Laplace elliptical partial differential equation. A finite difference technique called dynamically self-adjusting over-relaxation is applied to the two-dimensional potential array of points representing electrode and non-electrode regions to obtain a best estimate of the voltages for those points within the array that depict non-electrode regions. A standard fourth-order Runge-Kutta method is used for numerical integration of

Field distribution in a coaxial electrostatic wiggler

Directory of Open Access Journals (Sweden)

Shi-Chang Zhang

2010-09-01

Full Text Available The field distribution in a coaxial electrostatic wiggler corresponds to the special solution of a Laplace equation in a cylindrical coordinate system with a boundary value problem of sinusoidal ripples. This paper is devoted to the physical and mathematical treatment for an analytical solution of the field distribution in the coaxial electrostatic wiggler. The explicit expression of the solution indicates that the field distribution in the coaxial electrostatic wiggler varies according to a periodic function in the longitudinal direction, and is related to the first and second kinds of modified Bessel functions in the radial direction, respectively. Comparison shows excellent agreement between the analytical formula and the computer simulation technology (CST results. The physical application of the considered system and its analytical solution are discussed.

The first step in layer-by-layer deposition: Electrostatics and/or non-electrostatics?

NARCIS (Netherlands)

Lyklema, J.; Deschênes, L.

2011-01-01

A critical discussion is presented on the properties and prerequisites of adsorbed polyelectrolytes that have to function as substrates for further layer-by-layer deposition. The central theme is discriminating between the roles of electrostatic and non-electrostatic interactions. In order to

The role of electrostatic interactions in the Streptococcus thermophilus adhesion on human erythrocytes in media with different 1:1 electrolyte concentration

Directory of Open Access Journals (Sweden)

О. І. Гордієнко

2015-10-01

Full Text Available The process of bacterial adhesion is usually discussed in terms of the two-stage sorption model. According to the model, at the first stage the bacteria fastly attaches to the surface by weak physical interactions, while at the second stage irreversible molecular and cellular adhesion process takes place. An important factor, influencing the adhesion processes, is physical-chemical characteristics of the medium, in particular, the presence of monovalent cations therein. The aim of this work is to assess the role of electrostatic component of the intercellular interactions at the first reversible stage of adhesion. Comparison of experimental data of adhesion of lactobacilli S. thermophilus on human erythrocytes and theoretical definition of the Debye radius and the erythrocytes surface potential in the experimental solutions showed that with decreasing ionic strength of the solution the change in the adhesion index in our experiments is fully in line with the theory DLVO predictions.

Electrostatic self-assembly in polyelectrolyte-neutral block copolymers and oppositely charged surfactant solutions

International Nuclear Information System (INIS)

Berret, J.-F.Jean-Francois; Oberdisse, Julian

2004-01-01

We report on small-angle neutron scattering (SANS) of colloidal complexes resulting from the electrostatic self-assembly of polyelectrolyte-neutral copolymers and oppositely charged surfactants. The polymers are double hydrophilic block copolymers of low molecular weight (between 5000 and 50 000 g/mol). One block is a polyelectrolyte chain, which can be either positively or negatively charged, whereas the second block is neutral and in good solvent conditions. In aqueous solutions, surfactants with an opposite charge to that of the polyelectrolyte interact strongly with these copolymers. The two species associate into stable 100 nm-colloidal complexes which exhibit a core-shell microstructure. For different polymer/surfactant couples, we have shown that the core is constituted from densely packed surfactant micelles connected by the polyelectrolyte chains. The outer part of the complex is a corona formed by the neutral soluble chains. Using a model of aggregation based on a Monte-Carlo algorithm, we have simulated the internal structure of the aggregates. The model assumes spherical cages containing one to several hundreds of micelles in a closely packed state. The agreement between the model and the data is remarkable

Theoretical-experimental study of the solvation enthalpy of acetone in dilute aqueous solution

International Nuclear Information System (INIS)

Arroyo, S. Tolosa; Martin, J.A. Sanson; Garcia, A. Hidalgo

2005-01-01

The present paper describes molecular dynamics simulations of aqueous solutions at infinite dilution with acetone as solute. Lennard-Jones with electrostatic term (12-6-1 potentials) were employed to describe the solute-solvent interactions. The Morokuma decomposition scheme of ab initio interaction energies at the SCF level and the ESIE charges on the solute atoms were used to reproduce the exchange and Coulomb electrostatic contributions of the solute-water interaction potential. Some extensions, such as including the dispersion component evaluated at MP2 level, were added to the traditional calculation procedures in order to improve the results of the solvation enthalpy. The results obtained with the EX-DIS-ES model were compared with the experimental calorimetry values, the observed agreement being acceptable

Solute-solute interactions in intermetallic compounds

Energy Technology Data Exchange (ETDEWEB)

Banerjee, Debashis; Murray, Ryan; Collins, Gary S., E-mail: collins@wsu.edu [Washington State University, Department of Physics and Astronomy (United States); Zacate, Matthew O. [Northern Kentucky University, Department of Physics and Geology (United States)

2017-11-15

Experiments were carried out on highly ordered GdAl{sub 2} samples containing extremely dilute mole fractions of{sup 111}In/Cd probe-atom solutes (about 10{sup −11}), intrinsic antisite atoms Al{sub Gd} having mole fractions of order 0-10{sup −2}, and doped with Ag solutes at mole fractions of order 10{sup −2}. Three types of defect interactions were investigated. (1) Quadrupole interactions caused by Ag-solute atoms neighboring{sup 111}In/Cd solute probe atoms were detected using the method of perturbed angular correlation of gamma rays (PAC). Three complexes of pairs of In-probes and Ag-solutes occupying neighboring positions on Gd- and Al-sublattices were identified by comparing site fractions in Gd-poor and Gd-rich GdAl{sub 2}(Ag) samples and from the symmetry of the quadrupole interactions. Interaction enthalpies between solute-atom pairs were determined from temperature dependences of observed site fractions. Repulsive interactions were observed for close-neighbor complexes In{sub Gd}+Ag{sub Gd} and In{sub Gd}+Ag{sub Al} pairs, whereas a slightly attractive interaction was observed for In{sub Al}+Ag{sub Al}. Interaction enthalpies were all small, in the range ±0.15 eV. (2) Quadrupole interactions caused by intrinsic antisite atoms Al{sub Gd} neighboring In{sub Gd} probes were also detected and site fractions measured as a function of temperature, as in previous work on samples not doped with Ag-solutes [Temperature- and composition-driven changes in site occupation of solutes in Gd{sub 1+3x}Al{sub 2−3x}, Zacate and Collins (Phys. Rev. B69, 174202 (1))]. However, the effective binding enthalpy between In{sub Gd} probe and Al{sub Gd} antisite was found to change sign from -0.12 eV (attractive interaction) in undoped samples to + 0.24 eV (repulsive) in Ag-doped samples. This may be attributed to an attractive interaction between Al{sub Gd} antisite atoms and Ag-dopants that competes with the attractive interaction between In{sub Gd} and Al{sub Gd

Electrostatic fluctuations in soap films

International Nuclear Information System (INIS)

Dean, D.S.; Horgan, R.R.

2002-01-01

A field theory to describe electrostatic interactions in soap films, described by electric multilayers with a generalized thermodynamic surface-charging mechanism, is studied. In the limit where the electrostatic interactions are weak, this theory is exactly soluble. The theory incorporates in a consistent way, the surface-charging mechanism and the fluctuations in the electrostatic field that correspond to the zero-frequency component of the van der Waals force. It is shown that these terms lead to a Casimir-like attraction that can be sufficiently large to explain the transition between the common black film to a Newton black film

Homogeneous and label-free electrochemiluminescence aptasensor based on the difference of electrostatic interaction and exonuclease-assisted target recycling amplification.

Science.gov (United States)

Ni, Jiancong; Yang, Weiqiang; Wang, Qingxiang; Luo, Fang; Guo, Longhua; Qiu, Bin; Lin, Zhenyu; Yang, Huanghao

2018-05-15

The difference of electrostatic interaction between free Ru(phen) 3 2+ and Ru(phen) 3 2+ embedded in double strand DNA (dsDNA) to the negatively charged indium tin oxide (ITO) electrode has been applied to develop a homogeneous and label-free electrochemiluminescence (ECL) aptasensor for the first time. Ochratoxin A (OTA) has been chosen as the model target. The OTA aptamer is first hybridized with its complementary single strand DNA (ssDNA) to form dsDNA and then interacted with Ru(phen) 3 2+ via the grooves binding mode to form dsDNA-Ru(phen) 3 2+ complex, which remains negatively charged feature as well as low diffusion capacity to the negatively charged ITO electrode surface owing to the electrostatic repulsion. Meanwhile, the intercalated Ru(phen) 3 2+ in the grooves of dsDNA works as an ECL signal reporter instead of the labor-intensive labeling steps and can generate much more ECL signal than that from the labeling probe. In the presence of target, the aptamer prefers to form an aptamer-target complex in lieu of dsDNA, which induces the releasing of Ru(phen) 3 2+ from the dsDNA-Ru(phen) 3 2+ complex into the solution. With the assistance of RecJ f exonuclease (a ssDNA specific exonuclease), the released ssDNA and the aptamer in the target-complex were digested into mononucleotides. In the meantime, the target can be also liberated from OTA-aptamer complex and induce target cycling and large amount of free Ru(phen) 3 2+ present in the solution. Since Ru(phen) 3 2+ contains positive charges, which can diffuses easily to the ITO electrode surface because of electrostatic attraction, causing an obviously enhanced ECL signal detected. Under the optimal conditions, the enhanced ECL of the system has a linear relationship with the OTA concentration in the range of 0.01-1.0 ng/mL with a detection limit of 2 pg/mL. This innovative system not only expands the immobilization-free sensors in the electrochemiluminescent fields, but also can be developed for the

Specific Electrostatic Molecular Recognition in Water

DEFF Research Database (Denmark)

Li, Ming; Hoeck, Casper; Schoffelen, Sanne

2016-01-01

The identification of pairs of small peptides that recognize each other in water exclusively through electrostatic interactions is reported. The target peptide and a structure-biased combinatorial ligand library consisting of ≈78 125 compounds were synthesized on different sized beads. Peptide......-bead binding assay and by 2D NMR spectroscopy. Molecular dynamics (MD) studies revealed a putative mode of interaction for this unusual electrostatic binding event. High binding specificity occurred through a combination of topological matching and electrostatic and hydrogen-bond complementarities. From MD...

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

Science.gov (United States)

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

Accuracy Solution of Boundary Problems in Electrostatics for Systems "Conductors-Dielectrics" by Means of Auxiliary Charges

CERN Document Server

Topuriya, T P

2004-01-01

The analysis has been carried out on checking the influence of auxiliary charges on solution accuracy of boundary problems of electrostatics for systems "conductors-dielectrics". This accuracy depends on the number of charges and configuration of their allocation. The extended round dielectric in the electric field of a parallel-plate capacitor was taken as a physical model.

The electrostatic interaction of two point charges in equilibrium plasmas within the Debye approximation

International Nuclear Information System (INIS)

Filippov, A V

2015-01-01

This paper is devoted to a careful study of two charge interaction in an equilibrium plasma within the Debye approximation. The effect of external boundary conditions for the electric field strength and potential on the electrostatic force is studied. The problem is solved by the method of potential decomposition into Legendre polynomials up to the fifth multipole term included. It is shown that the effect of attraction of identically charged macroparticles is explained by the influence of the external boundary. When the size of a calculation cell is increased the attraction effect disappears and the electrostatic force is well described by the screened Debye-Hückel potential. (paper)

Understanding and Manipulating Electrostatic Fields at the Protein-Protein Interface Using Vibrational Spectroscopy and Continuum Electrostatics Calculations.

Science.gov (United States)

Ritchie, Andrew W; Webb, Lauren J

2015-11-05

Biological function emerges in large part from the interactions of biomacromolecules in the complex and dynamic environment of the living cell. For this reason, macromolecular interactions in biological systems are now a major focus of interest throughout the biochemical and biophysical communities. The affinity and specificity of macromolecular interactions are the result of both structural and electrostatic factors. Significant advances have been made in characterizing structural features of stable protein-protein interfaces through the techniques of modern structural biology, but much less is understood about how electrostatic factors promote and stabilize specific functional macromolecular interactions over all possible choices presented to a given molecule in a crowded environment. In this Feature Article, we describe how vibrational Stark effect (VSE) spectroscopy is being applied to measure electrostatic fields at protein-protein interfaces, focusing on measurements of guanosine triphosphate (GTP)-binding proteins of the Ras superfamily binding with structurally related but functionally distinct downstream effector proteins. In VSE spectroscopy, spectral shifts of a probe oscillator's energy are related directly to that probe's local electrostatic environment. By performing this experiment repeatedly throughout a protein-protein interface, an experimental map of measured electrostatic fields generated at that interface is determined. These data can be used to rationalize selective binding of similarly structured proteins in both in vitro and in vivo environments. Furthermore, these data can be used to compare to computational predictions of electrostatic fields to explore the level of simulation detail that is necessary to accurately predict our experimental findings.

Construction and Self-Assembly of Single-Chain Polymer Nanoparticles via Coordination Association and Electrostatic Repulsion in Water.

Science.gov (United States)

Zhu, Zhengguang; Xu, Na; Yu, Qiuping; Guo, Lei; Cao, Hui; Lu, Xinhua; Cai, Yuanli

2015-08-01

Simultaneous coordination-association and electrostatic-repulsion interactions play critical roles in the construction and stabilization of enzymatic function metal centers in water media. These interactions are promising for construction and self-assembly of artificial aqueous polymer single-chain nanoparticles (SCNPs). Herein, the construction and self-assembly of dative-bonded aqueous SCNPs are reported via simultaneous coordination-association and electrostatic-repulsion interactions within single chains of histamine-based hydrophilic block copolymer. The electrostatic-repulsion interactions are tunable through adjusting the imidazolium/imidazole ratio in response to pH, and in situ Cu(II)-coordination leads to the intramolecular association and single-chain collapse in acidic water. SCNPs are stabilized by the electrostatic repulsion of dative-bonded block and steric shielding of nonionic water-soluble block, and have a huge specific surface area of function metal centers accessible to substrates in acidic water. Moreover, SCNPs can assemble into micelles, networks, and large particles programmably in response to the solution pH. These unique media-sensitive phase-transformation behaviors provide a general, facile, and versatile platform for the fabrication of enzyme-inspired smart aqueous catalysts. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

The role of electrostatic interactions in the Streptococcus thermophilus adhesion on human erythrocytes in media with different 2:1 electrolyte concentration

Directory of Open Access Journals (Sweden)

О. І. Гордієнко

2015-10-01

Full Text Available In the two-stage sorption model at the first stage is mostly reversible attachment, while at the second irreversible stage molecular and cellular adhesion processes take place. An important factor, influencing the adhesion processes, is physical-chemical characteristics of the medium, in particular, the presence of divalent cations therein. The aim of this work is to assess the role of electrostatic component of the intercellular interactions in media with different 2:1 electrolyte concentration at the first reversible stage of adhesion and probability of further occurrence of specific binding. Electrostatic interactions play a decisive role in intercellular adhesion process. The obtained experimental results and theoretical calculations of the electrostatic interaction parameters once again confirmed the acceptability of a two-stage model of sorption and DLVO theory to describe a cell-cell adhesion.

PCE: web tools to compute protein continuum electrostatics

Science.gov (United States)

Miteva, Maria A.; Tufféry, Pierre; Villoutreix, Bruno O.

2005-01-01

PCE (protein continuum electrostatics) is an online service for protein electrostatic computations presently based on the MEAD (macroscopic electrostatics with atomic detail) package initially developed by D. Bashford [(2004) Front Biosci., 9, 1082–1099]. This computer method uses a macroscopic electrostatic model for the calculation of protein electrostatic properties, such as pKa values of titratable groups and electrostatic potentials. The MEAD package generates electrostatic energies via finite difference solution to the Poisson–Boltzmann equation. Users submit a PDB file and PCE returns potentials and pKa values as well as color (static or animated) figures displaying electrostatic potentials mapped on the molecular surface. This service is intended to facilitate electrostatics analyses of proteins and thereby broaden the accessibility to continuum electrostatics to the biological community. PCE can be accessed at . PMID:15980492

Accurate potentiometric determination of lipid membrane-water partition coefficients and apparent dissociation constants of ionizable drugs: electrostatic corrections.

Science.gov (United States)

Elsayed, Mustafa M A; Vierl, Ulrich; Cevc, Gregor

2009-06-01

Potentiometric lipid membrane-water partition coefficient studies neglect electrostatic interactions to date; this leads to incorrect results. We herein show how to account properly for such interactions in potentiometric data analysis. We conducted potentiometric titration experiments to determine lipid membrane-water partition coefficients of four illustrative drugs, bupivacaine, diclofenac, ketoprofen and terbinafine. We then analyzed the results conventionally and with an improved analytical approach that considers Coulombic electrostatic interactions. The new analytical approach delivers robust partition coefficient values. In contrast, the conventional data analysis yields apparent partition coefficients of the ionized drug forms that depend on experimental conditions (mainly the lipid-drug ratio and the bulk ionic strength). This is due to changing electrostatic effects originating either from bound drug and/or lipid charges. A membrane comprising 10 mol-% mono-charged molecules in a 150 mM (monovalent) electrolyte solution yields results that differ by a factor of 4 from uncharged membranes results. Allowance for the Coulombic electrostatic interactions is a prerequisite for accurate and reliable determination of lipid membrane-water partition coefficients of ionizable drugs from potentiometric titration data. The same conclusion applies to all analytical methods involving drug binding to a surface.

Effect of solution chemistry on the adsorption of perfluorooctane sulfonate onto mineral surfaces.

Science.gov (United States)

Tang, Chuyang Y; Shiang Fu, Q; Gao, Dawen; Criddle, Craig S; Leckie, James O

2010-04-01

Perfluorooctane sulfonate (PFOS) is an emergent contaminant of substantial environmental concerns, yet very limited information has been available on PFOS adsorption onto mineral surfaces. PFOS adsorption onto goethite and silica was investigated by batch adsorption experiments under various solution compositions. Adsorption onto silica was only marginally affected by pH, ionic strength, and calcium concentration, likely due to the dominance of non-electrostatic interactions. In contrast, PFOS uptake by goethite increased significantly at high [H+] and [Ca2+], which was likely due to enhanced electrostatic attraction between the negatively charged PFOS molecules and positively charged goethite surface. The effect of pH was less significant at high ionic strength, likely due to electrical double layer compression. PFOS uptake was reduced at higher ionic strength for a strongly positively charged goethite surface (pH 3), while it increased for a weakly charged surface (pH 7 and 9), which could be attributed to the competition between PFOS-surface electrostatic attraction and PFOS-PFOS electrostatic repulsion. A conceptual model that captures PFOS-surface and PFOS-PFOS electrostatic interactions as well as non-electrostatic interaction was also formulated to understand the effect of solution chemistry on PFOS adsorption onto goethite and silica surfaces. Copyright (c) 2010 Elsevier Ltd. All rights reserved.

Electrostatic tuning of permeation and selectivity in aquaporin water channels

DEFF Research Database (Denmark)

Jensen, Mogens O Stibius; Tajkhorshid, E.; Schulten, K.

2003-01-01

Water permeation and electrostatic interactions between water and channel are investigated in the Escherichia coli glycerol uptake facilitator GlpF, a member of the aquaporin water channel family, by molecular dynamics simulations. A tetrameric model of the channel embedded in a 16:0/ 18:1c9...... with the protein electrostatic fields enforce a bipolar water configuration inside the channel with dipole inversion at the NPA motifs. At the NPA motifs water-protein electrostatic interactions facilitate this inversion. Furthermore, water-water electrostatic interactions are in all regions inside the channel...... stronger than water-protein interactions, except near a conserved, positively charged Arg residue. We find that variations of the protein electrostatic field through the channel, owing to preserved structural features, completely explain the bipolar orientation of water. This orientation persists despite...

The impact of electrostatic interactions on ultrafast charge transfer at Ag 29 nanoclusters–fullerene and CdTe quantum dots–fullerene interfaces

KAUST Repository

Ahmed, Ghada H.

2015-11-09

A profound understanding of charge transfer (CT) at semiconductor quantum dots (QDs) and nanoclusters (NCs) interfaces is extremely important to optimize the energy conversion efficiency in QDs and NCs-based solar cell devices. Here, we report on the ground- and excited-state interactions at the interface of two different bimolecular non-covalent donor-acceptor (D-A) systems using steady-state and femtosecond transient absorption (fs-TA) spectroscopy with broadband capabilities. We systematically investigate the electrostatic interactions between the positively charged fullerene derivative C60-(N,N dimethylpyrrolidinium iodide) (CF) employed as an efficient molecular acceptor and two different donor molecules: Ag29 nanoclusters (NCs) and CdTe quantum dots (QDs). For comparison purposes, we also monitor the interaction of each donor molecule with the neutral fullerene derivative C60-(malonic acid)n, which has minimal electrostatic interactions. Our steady-state and time-resolved data demonstrate that both QDs and NCs have strong interfacial electrostatic interactions and dramatic fluorescence quenching when the CF derivative is present. In other words, our results reveal that only CF can be in close molecular proximity with the QDs and NCs, allowing ultrafast photoinduced CT to occur. It turned out that the intermolecular distances, electronic coupling and subsequently CT from the excited QDs or NCs to fullerene derivatives can be controlled by the interfacial electrostatic interactions. Our findings highlight some of the key variable components for optimizing CT at QDs and NCs interfaces, which can also be applied to other D-A systems that rely on interfacial CT. © The Royal Society of Chemistry 2016.

Electrostatic behavior of the charge-regulated bacterial cell surface.

Science.gov (United States)

Hong, Yongsuk; Brown, Derick G

2008-05-06

The electrostatic behavior of the charge-regulated surfaces of Gram-negative Escherichia coli and Gram-positive Bacillus brevis was studied using numerical modeling in conjunction with potentiometric titration and electrophoretic mobility data as a function of solution pH and electrolyte composition. Assuming a polyelectrolytic polymeric bacterial cell surface, these experimental and numerical analyses were used to determine the effective site numbers of cell surface acid-base functional groups and Ca(2+) sorption coefficients. Using effective site concentrations determined from 1:1 electrolyte (NaCl) experimental data, the charge-regulation model was able to replicate the effects of 2:1 electrolyte (CaCl(2)), both alone and as a mixture with NaCl, on the measured zeta potential using a single Ca(2+) surface binding constant for each of the bacterial species. This knowledge is vital for understanding how cells respond to changes in solution pH and electrolyte composition as well as how they interact with other surfaces. The latter is especially important due to the widespread use of the Derjaguin-Landau-Verwey-Overbeek (DLVO) theory in the interpretation of bacterial adhesion. As surface charge and surface potential both vary on a charge-regulated surface, accurate modeling of bacterial interactions with surfaces ultimately requires use of an electrostatic model that accounts for the charge-regulated nature of the cell surface.

Electrostatic correlations: from plasma to biology

International Nuclear Information System (INIS)

Levin, Yan

2002-01-01

Electrostatic correlations play an important role in physics, chemistry and biology. In plasmas they result in thermodynamic instability similar to the liquid-gas phase transition of simple molecular fluids. For charged colloidal suspensions the electrostatic correlations are responsible for screening and colloidal charge renormalization. In aqueous solutions containing multivalent counterions they can lead to charge inversion and flocculation. In biological systems the correlations account for the organization of cytoskeleton and the compaction of genetic material. In spite of their ubiquity, the true importance of electrostatic correlations has come to be fully appreciated only quite recently. In this paper, we will review the thermodynamic consequences of electrostatic correlations in a variety of systems ranging from classical plasmas to molecular biology

Loop electrostatics modulates the intersubunit interactions in ferritin.

Science.gov (United States)

Bernacchioni, Caterina; Ghini, Veronica; Pozzi, Cecilia; Di Pisa, Flavio; Theil, Elizabeth C; Turano, Paola

2014-11-21

Functional ferritins are 24-mer nanocages that self-assemble with extended contacts between pairs of 4-helix bundle subunits coupled in an antiparallel fashion along the C2 axes. The largest intersubunit interaction surface in the ferritin nanocage involves helices, but contacts also occur between groups of three residues midway in the long, solvent-exposed L-loops of facing subunits. The anchor points between intersubunit L-loop pairs are the salt bridges between the symmetry-related, conserved residues Asp80 and Lys82. The resulting quaternary structure of the cage is highly soluble and thermostable. Substitution of negatively charged Asp80 with a positively charged Lys in homopolymeric M ferritin introduces electrostatic repulsions that inhibit the oligomerization of the ferritin subunits. D80K ferritin was present in inclusion bodies under standard overexpressing conditions in E. coli, contrasting with the wild type protein. Small amounts of fully functional D80K nanocages formed when expression was slowed. The more positively charged surface results in a different solubility profile and D80K crystallized in a crystal form with a low density packing. The 3D structure of D80K variant is the same as wild type except for the side chain orientations of Lys80 and facing Lys82. When three contiguous Lys groups are introduced in D80KI81K ferritin variant the nanocage assembly is further inhibited leading to lower solubility and reduced thermal stability. Here, we demonstrate that the electrostatic pairing at the center of the L-loops has a specific kinetic role in the self-assembly of ferritin nanocages.

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

Science.gov (United States)

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.

Influence of nanoparticle-membrane electrostatic interactions on membrane fluidity and bending elasticity.

Science.gov (United States)

Santhosh, Poornima Budime; Velikonja, Aljaž; Perutkova, Šarka; Gongadze, Ekaterina; Kulkarni, Mukta; Genova, Julia; Eleršič, Kristina; Iglič, Aleš; Kralj-Iglič, Veronika; Ulrih, Nataša Poklar

2014-02-01

The aim of this work is to investigate the effect of electrostatic interactions between the nanoparticles and the membrane lipids on altering the physical properties of the liposomal membrane such as fluidity and bending elasticity. For this purpose, we have used nanoparticles and lipids with different surface charges. Positively charged iron oxide (γ-Fe2O3) nanoparticles, neutral and negatively charged cobalt ferrite (CoFe2O4) nanoparticles were encapsulated in neutral lipid 1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine and negatively charged 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-L-serine lipid mixture. Membrane fluidity was assessed through the anisotropy measurements using the fluorescent probe 1,6-diphenyl-1,3,5-hexatriene. Though the interaction of both the types of nanoparticles reduced the membrane fluidity, the results were more pronounced in the negatively charged liposomes encapsulated with positively charged iron oxide nanoparticles due to strong electrostatic attractions. X-ray photoelectron spectroscopy results also confirmed the presence of significant quantity of positively charged iron oxide nanoparticles in negatively charged liposomes. Through thermally induced shape fluctuation measurements of the giant liposomes, a considerable reduction in the bending elasticity modulus was observed for cobalt ferrite nanoparticles. The experimental results were supported by the simulation studies using modified Langevin-Poisson-Boltzmann model. Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

A self-consistent phase-field approach to implicit solvation of charged molecules with Poisson–Boltzmann electrostatics

Science.gov (United States)

Sun, Hui; Wen, Jiayi; Zhao, Yanxiang; Li, Bo; McCammon, J. Andrew

2015-01-01

Dielectric boundary based implicit-solvent models provide efficient descriptions of coarse-grained effects, particularly the electrostatic effect, of aqueous solvent. Recent years have seen the initial success of a new such model, variational implicit-solvent model (VISM) [Dzubiella, Swanson, and McCammon Phys. Rev. Lett. 96, 087802 (2006) and J. Chem. Phys. 124, 084905 (2006)], in capturing multiple dry and wet hydration states, describing the subtle electrostatic effect in hydrophobic interactions, and providing qualitatively good estimates of solvation free energies. Here, we develop a phase-field VISM to the solvation of charged molecules in aqueous solvent to include more flexibility. In this approach, a stable equilibrium molecular system is described by a phase field that takes one constant value in the solute region and a different constant value in the solvent region, and smoothly changes its value on a thin transition layer representing a smeared solute-solvent interface or dielectric boundary. Such a phase field minimizes an effective solvation free-energy functional that consists of the solute-solvent interfacial energy, solute-solvent van der Waals interaction energy, and electrostatic free energy described by the Poisson–Boltzmann theory. We apply our model and methods to the solvation of single ions, two parallel plates, and protein complexes BphC and p53/MDM2 to demonstrate the capability and efficiency of our approach at different levels. With a diffuse dielectric boundary, our new approach can describe the dielectric asymmetry in the solute-solvent interfacial region. Our theory is developed based on rigorous mathematical studies and is also connected to the Lum–Chandler–Weeks theory (1999). We discuss these connections and possible extensions of our theory and methods. PMID:26723595

A self-consistent phase-field approach to implicit solvation of charged molecules with Poisson-Boltzmann electrostatics.

Science.gov (United States)

Sun, Hui; Wen, Jiayi; Zhao, Yanxiang; Li, Bo; McCammon, J Andrew

2015-12-28

Dielectric boundary based implicit-solvent models provide efficient descriptions of coarse-grained effects, particularly the electrostatic effect, of aqueous solvent. Recent years have seen the initial success of a new such model, variational implicit-solvent model (VISM) [Dzubiella, Swanson, and McCammon Phys. Rev. Lett. 96, 087802 (2006) and J. Chem. Phys. 124, 084905 (2006)], in capturing multiple dry and wet hydration states, describing the subtle electrostatic effect in hydrophobic interactions, and providing qualitatively good estimates of solvation free energies. Here, we develop a phase-field VISM to the solvation of charged molecules in aqueous solvent to include more flexibility. In this approach, a stable equilibrium molecular system is described by a phase field that takes one constant value in the solute region and a different constant value in the solvent region, and smoothly changes its value on a thin transition layer representing a smeared solute-solvent interface or dielectric boundary. Such a phase field minimizes an effective solvation free-energy functional that consists of the solute-solvent interfacial energy, solute-solvent van der Waals interaction energy, and electrostatic free energy described by the Poisson-Boltzmann theory. We apply our model and methods to the solvation of single ions, two parallel plates, and protein complexes BphC and p53/MDM2 to demonstrate the capability and efficiency of our approach at different levels. With a diffuse dielectric boundary, our new approach can describe the dielectric asymmetry in the solute-solvent interfacial region. Our theory is developed based on rigorous mathematical studies and is also connected to the Lum-Chandler-Weeks theory (1999). We discuss these connections and possible extensions of our theory and methods.

Electrostatics of polymer translocation events in electrolyte solutions.

Science.gov (United States)

Buyukdagli, Sahin; Ala-Nissila, T

2016-07-07

We develop an analytical theory that accounts for the image and surface charge interactions between a charged dielectric membrane and a DNA molecule translocating through the membrane. Translocation events through neutral carbon-based membranes are driven by a competition between the repulsive DNA-image-charge interactions and the attractive coupling between the DNA segments on the trans and the cis sides of the membrane. The latter effect is induced by the reduction of the coupling by the dielectric membrane. In strong salt solutions where the repulsive image-charge effects dominate the attractive trans-cis coupling, the DNA molecule encounters a translocation barrier of ≈10 kBT. In dilute electrolytes, the trans-cis coupling takes over image-charge forces and the membrane becomes a metastable attraction point that can trap translocating polymers over long time intervals. This mechanism can be used in translocation experiments in order to control DNA motion by tuning the salt concentration of the solution.

Explosion safety in industrial electrostatics

Science.gov (United States)

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.

Interaction between two point-like charges in nonlinear electrostatics

Energy Technology Data Exchange (ETDEWEB)

Breev, A.I. [Tomsk State University, Tomsk (Russian Federation); Tomsk Polytechnic University, Tomsk (Russian Federation); Shabad, A.E. [P.N. Lebedev Physical Institute, Moscow (Russian Federation); Tomsk State University, Tomsk (Russian Federation)

2018-01-15

We consider two point-like charges in electrostatic interaction within the framework of a nonlinear model, associated with QED, that provides finiteness of their field energy. We find the common field of the two charges in a dipole-like approximation, where the separation between them R is much smaller than the observation distance r: with the linear accuracy with respect to the ratio R/r, and in the opposite approximation, where R >> r, up to the term quadratic in the ratio r/R. The consideration proposes the law a + bR{sup 1/3} for the energy, when the charges are close to one another, R → 0. This leads to the singularity of the force between them to be R{sup -2/3}, which is weaker than the Coulomb law, R{sup -2}. (orig.)

Interaction between two point-like charges in nonlinear electrostatics

Science.gov (United States)

Breev, A. I.; Shabad, A. E.

2018-01-01

We consider two point-like charges in electrostatic interaction within the framework of a nonlinear model, associated with QED, that provides finiteness of their field energy. We find the common field of the two charges in a dipole-like approximation, where the separation between them R is much smaller than the observation distance r : with the linear accuracy with respect to the ratio R / r, and in the opposite approximation, where R≫ r, up to the term quadratic in the ratio r / R. The consideration proposes the law a+b R^{1/3} for the energy, when the charges are close to one another, R→ 0. This leads to the singularity of the force between them to be R^{-2/3}, which is weaker than the Coulomb law, R^{-2}.

Spectroscopic studies on the molecular interaction between salicylic acid and riboflavin (B{sub 2}) in micellar solution

Energy Technology Data Exchange (ETDEWEB)

Bhattar, S.L.; Kolekar, G.B. [Fluorescence Spectroscopy Research Laboratory, Department of Chemistry, Shivaji University, Kolhapur-416 004, Maharashtra (India); Patil, S.R., E-mail: srp_fsl@rediffmail.co [Fluorescence Spectroscopy Research Laboratory, Department of Chemistry, Shivaji University, Kolhapur-416 004, Maharashtra (India)

2010-03-15

The interaction between salicylic acid (SA) and riboflavin (RF) was studied by Fluorescence Resonance Energy Transfer (FRET) in micellar solution. The riboflavin strongly quenches the intrinsic fluorescence of SA by radiative energy transfer. The extent of energy transfer in sodium dodecyl sulphate (SDS) micellar solution of different concentration is quantified from the energy transfer efficiency data. It is seen that the energy transfer is more efficient in the micellar solution. The critical energy transfer distance (R{sub 0}) was determined from which the mean distance between SA and RF molecules was calculated. The quenching was found to fit into Stern-Volmer relation. The results on variation of Stern-Volmer constant (K{sub sv}) with quencher concentration obtained at different temperatures suggested the formation of complex between SA and RF. The association constant of complex formation was estimated and found to decrease with temperature. The values of thermodynamic parameters DELTAH, DELTAG and DELTAS at different temperatures were estimated and the results indicated that the molecular interaction between SA and RF is electrostatic in nature.

Numerical solution of boundary-integral equations for molecular electrostatics.

Science.gov (United States)

Bardhan, Jaydeep P

2009-03-07

Numerous molecular processes, such as ion permeation through channel proteins, are governed by relatively small changes in energetics. As a result, theoretical investigations of these processes require accurate numerical methods. In the present paper, we evaluate the accuracy of two approaches to simulating boundary-integral equations for continuum models of the electrostatics of solvation. The analysis emphasizes boundary-element method simulations of the integral-equation formulation known as the apparent-surface-charge (ASC) method or polarizable-continuum model (PCM). In many numerical implementations of the ASC/PCM model, one forces the integral equation to be satisfied exactly at a set of discrete points on the boundary. We demonstrate in this paper that this approach to discretization, known as point collocation, is significantly less accurate than an alternative approach known as qualocation. Furthermore, the qualocation method offers this improvement in accuracy without increasing simulation time. Numerical examples demonstrate that electrostatic part of the solvation free energy, when calculated using the collocation and qualocation methods, can differ significantly; for a polypeptide, the answers can differ by as much as 10 kcal/mol (approximately 4% of the total electrostatic contribution to solvation). The applicability of the qualocation discretization to other integral-equation formulations is also discussed, and two equivalences between integral-equation methods are derived.

A simple model for electrical charge in globular macromolecules and linear polyelectrolytes in solution

Science.gov (United States)

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

Electrostatic similarities between protein and small molecule ligands facilitate the design of protein-protein interaction inhibitors.

Directory of Open Access Journals (Sweden)

Arnout Voet

Full Text Available One of the underlying principles in drug discovery is that a biologically active compound is complimentary in shape and molecular recognition features to its receptor. This principle infers that molecules binding to the same receptor may share some common features. Here, we have investigated whether the electrostatic similarity can be used for the discovery of small molecule protein-protein interaction inhibitors (SMPPIIs. We have developed a method that can be used to evaluate the similarity of electrostatic potentials between small molecules and known protein ligands. This method was implemented in a software called EleKit. Analyses of all available (at the time of research SMPPII structures indicate that SMPPIIs bear some similarities of electrostatic potential with the ligand proteins of the same receptor. This is especially true for the more polar SMPPIIs. Retrospective analysis of several successful SMPPIIs has shown the applicability of EleKit in the design of new SMPPIIs.

Electronic-property dependent interactions between tetracycline and graphene nanomaterials in aqueous solution.

Science.gov (United States)

He, Lin; Liu, Fei-Fei; Zhao, Mengyao; Qi, Zhen; Sun, Xuefei; Afzal, Muhammad Zaheer; Sun, Xiaomin; Li, Yanhui; Hao, Jingcheng; Wang, Shuguang

2018-04-01

Understanding the interactions between graphene nanomaterials (GNMs) and antibiotics in aqueous solution is critical to both the engineering applications of GNMs and the assessment of their potential impact on the fate and transport of antibiotics in the aquatic environment. In this study, adsorption of one common antibiotic, tetracycline, by graphene oxide (GO) and reduced graphene oxide (RGO) was examined with multi-walled carbon nanotubes (MWCNTs) and graphite as comparison. The results showed that the tetracycline adsorption capacity by the four selected carbonaceous materials on the unit mass basis followed an order of GO>RGO>MWCNTs>graphite. Upon normalization by surface area, graphite, RGO and MWCNTs had almost the same high tetracycline adsorption affinity while GO exhibited the lowest. We proposed π-electron-property dependent interaction mechanisms to explain the observed different adsorption behaviors. Density functional theory (DFT) calculations suggested that the oxygen-containing functional groups on GO surface reduced its π-electron-donating ability, and thus decreased the π-based interactions between tetracycline and GO surface. Comparison of adsorption efficiency at different pH indicated that electrostatic interaction also played an important role in tetracycline-GO interactions. Site energy analysis confirmed a highly heterogeneous distribution of the binding sites and strong tetracycline binding affinity of GO surface. Copyright © 2017. Published by Elsevier B.V.

Biomolecular electrostatics and solvation: a computational perspective.

Science.gov (United States)

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.

Multipolar electrostatics for proteins: atom-atom electrostatic energies in crambin.

Science.gov (United States)

Yuan, Yongna; Mills, Matthew J L; Popelier, Paul L A

2014-02-15

Accurate electrostatics necessitates the use of multipole moments centered on nuclei or extra point charges centered away from the nuclei. Here, we follow the former alternative and investigate the convergence behavior of atom-atom electrostatic interactions in the pilot protein crambin. Amino acids are cut out from a Protein Data Bank structure of crambin, as single amino acids, di, or tripeptides, and are then capped with a peptide bond at each side. The atoms in the amino acids are defined through Quantum Chemical Topology (QCT) as finite volume electron density fragments. Atom-atom electrostatic energies are computed by means of a multipole expansion with regular spherical harmonics, up to a total interaction rank of L = ℓA+ ℓB + 1 = 10. The minimum internuclear distance in the convergent region of all the 15 possible types of atom-atom interactions in crambin that were calculated based on single amino acids are close to the values calculated from di and tripeptides. Values obtained at B3LYP/aug-cc-pVTZ and MP2/aug-cc-pVTZ levels are only slightly larger than those calculated at HF/6-31G(d,p) level. This convergence behavior is transferable to the well-known amyloid beta polypeptide Aβ1-42. Moreover, for a selected central atom, the influence of its neighbors on its multipole moments is investigated, and how far away this influence can be ignored is also determined. Finally, the convergence behavior of AMBER becomes closer to that of QCT with increasing internuclear distance. Copyright © 2013 Wiley Periodicals, Inc.

Electrostatic Phenomena on Planetary Surfaces

Science.gov (United States)

Calle, Carlos I.

2017-02-01

The diverse planetary environments in the solar system react in somewhat different ways to the encompassing influence of the Sun. These different interactions define the electrostatic phenomena that take place on and near planetary surfaces. The desire to understand the electrostatic environments of planetary surfaces goes beyond scientific inquiry. These environments have enormous implications for both human and robotic exploration of the solar system. This book describes in some detail what is known about the electrostatic environment of the solar system from early and current experiments on Earth as well as what is being learned from the instrumentation on the space exploration missions (NASA, European Space Agency, and the Japanese Space Agency) of the last few decades. It begins with a brief review of the basic principles of electrostatics.

Analytical solutions of the electrostatically actuated curled beam problem

KAUST Repository

Younis, Mohammad I.

2014-01-01

This works presents analytical expressions of the electrostatically actuated initially deformed cantilever beam problem. The formulation is based on the continuous Euler-Bernoulli beam model combined with a single-mode Galerkin approximation. We

Strong coupling electrostatics for randomly charged surfaces: antifragility and effective interactions.

Science.gov (United States)

Ghodrat, Malihe; Naji, Ali; Komaie-Moghaddam, Haniyeh; Podgornik, Rudolf

2015-05-07

We study the effective interaction mediated by strongly coupled Coulomb fluids between dielectric surfaces carrying quenched, random monopolar charges with equal mean and variance, both when the Coulomb fluid consists only of mobile multivalent counterions and when it consists of an asymmetric ionic mixture containing multivalent and monovalent (salt) ions in equilibrium with an aqueous bulk reservoir. We analyze the consequences that follow from the interplay between surface charge disorder, dielectric and salt image effects, and the strong electrostatic coupling that results from multivalent counterions on the distribution of these ions and the effective interaction pressure they mediate between the surfaces. In a dielectrically homogeneous system, we show that the multivalent counterions are attracted towards the surfaces with a singular, disorder-induced potential that diverges logarithmically on approach to the surfaces, creating a singular but integrable counterion density profile that exhibits an algebraic divergence at the surfaces with an exponent that depends on the surface charge (disorder) variance. This effect drives the system towards a state of lower thermal 'disorder', one that can be described by a renormalized temperature, exhibiting thus a remarkable antifragility. In the presence of an interfacial dielectric discontinuity, the singular behavior of counterion density at the surfaces is removed but multivalent counterions are still accumulated much more strongly close to randomly charged surfaces as compared with uniformly charged ones. The interaction pressure acting on the surfaces displays in general a highly non-monotonic behavior as a function of the inter-surface separation with a prominent regime of attraction at small to intermediate separations. This attraction is caused directly by the combined effects from charge disorder and strong coupling electrostatics of multivalent counterions, which dominate the surface-surface repulsion due to

Instability of nanocantilever arrays in electrostatic and van der Waals interactions

Energy Technology Data Exchange (ETDEWEB)

Ramezani, Asghar [Department of Automotive Engineering, Iran University of Science and Technology, Tehran (Iran, Islamic Republic of); Alasty, Aria, E-mail: aramezani@iust.ac.i, E-mail: aalasti@sharif.ed [Center of Excellence in Design, Robotics, and Automation (CEDRA), School of Mechanical Engineering, Sharif University of Technology, Tehran (Iran, Islamic Republic of)

2009-11-21

The structural instability of an array of cantilevers, each of which interacts with two neighbouring beams through electrostatic and van der Waals forces, is studied. Distributed and lumped parameter modelling of the array result in a set of coupled nonlinear boundary value problems and a set of coupled nonlinear equations, respectively. These coupled nonlinear systems are solved numerically for different numbers of beams in the array to obtain the pull-in parameters. The pull-in parameters converge to constant values with an increase in the number of beams in the array. These constants, which are important in the design of cantilever arrays, are compared for the distributed and lumped parameter models.

Including diverging electrostatic potential in 3D-RISM theory: The charged wall case

Science.gov (United States)

Vyalov, Ivan; Rocchia, Walter

2018-03-01

Although three-dimensional site-site molecular integral equations of liquids are a powerful tool of the modern theoretical chemistry, their applications to the problem of characterizing the electrical double layer originating at the solid-liquid interface with a macroscopic substrate are severely limited by the fact that an infinitely extended charged plane generates a divergent electrostatic potential. Such potentials cannot be treated within the standard 3D-Reference Interaction Site Model equation solution framework since it leads to functions that are not Fourier transformable. In this paper, we apply a renormalization procedure to overcome this obstacle. We then check the validity and numerical accuracy of the proposed computational scheme on the prototypical gold (111) surface in contact with water/alkali chloride solution. We observe that despite the proposed method requires, to achieve converged charge densities, a higher spatial resolution than that suited to the estimation of biomolecular solvation with either 3D-RISM or continuum electrostatics approaches, it still is computationally efficient. Introducing the electrostatic potential of an infinite wall, which is periodic in 2 dimensions, we avoid edge effects, permit a robust integration of Poisson's equation, and obtain the 3D electrostatic potential profile for the first time in such calculations. We show that the potential within the electrical double layer presents oscillations which are not grasped by the Debye-Hückel and Gouy-Chapman theories. This electrostatic potential deviates from its average of up to 1-2 V at small distances from the substrate along the lateral directions. Applications of this theoretical development are relevant, for example, for liquid scanning tunneling microscopy imaging.

Protein-protein interactions in paralogues: Electrostatics modulates specificity on a conserved steric scaffold.

Directory of Open Access Journals (Sweden)

Stefan M Ivanov

Full Text Available An improved knowledge of protein-protein interactions is essential for better understanding of metabolic and signaling networks, and cellular function. Progress tends to be based on structure determination and predictions using known structures, along with computational methods based on evolutionary information or detailed atomistic descriptions. We hypothesized that for the case of interactions across a common interface, between proteins from a pair of paralogue families or within a family of paralogues, a relatively simple interface description could distinguish between binding and non-binding pairs. Using binding data for several systems, and large-scale comparative modeling based on known template complex structures, it is found that charge-charge interactions (for groups bearing net charge are generally a better discriminant than buried non-polar surface. This is particularly the case for paralogue families that are less divergent, with more reliable comparative modeling. We suggest that electrostatic interactions are major determinants of specificity in such systems, an observation that could be used to predict binding partners.

Protein-protein interactions in paralogues: Electrostatics modulates specificity on a conserved steric scaffold.

Science.gov (United States)

Ivanov, Stefan M; Cawley, Andrew; Huber, Roland G; Bond, Peter J; Warwicker, Jim

2017-01-01

An improved knowledge of protein-protein interactions is essential for better understanding of metabolic and signaling networks, and cellular function. Progress tends to be based on structure determination and predictions using known structures, along with computational methods based on evolutionary information or detailed atomistic descriptions. We hypothesized that for the case of interactions across a common interface, between proteins from a pair of paralogue families or within a family of paralogues, a relatively simple interface description could distinguish between binding and non-binding pairs. Using binding data for several systems, and large-scale comparative modeling based on known template complex structures, it is found that charge-charge interactions (for groups bearing net charge) are generally a better discriminant than buried non-polar surface. This is particularly the case for paralogue families that are less divergent, with more reliable comparative modeling. We suggest that electrostatic interactions are major determinants of specificity in such systems, an observation that could be used to predict binding partners.

Dilute-solution Structure of Charged Arborescent Graft Polymer

International Nuclear Information System (INIS)

Yun, Seok; Briber, R.M.; Kee, R. Andrew; Gauthier, Mario

2006-01-01

The solutions of charged G1 arborescent polystyrene-graft-poly(2-vinylpyridine) copolymers in methanol-d4 and D 2 O were investigated over a dilute concentration range φ = 0.005-0.05 (φ: mass fraction) using small-angle neutron scattering (SANS). Upon addition of acid (HCl) arborescent graft polymers became charged and a peak appeared in SANS data. The interparticle distance (d exp ) calculated from a peak position corresponded to the expected value (d uni ) for a uniform particle distribution. This indicates the formation of liquid-like ordering due to long-range Coulombic repulsions. The smaller dielectric constant of methanol-d4 resulted in long-range electrostatic repulsions persisting to lower polymer concentration than in D 2 O. The slow mode scattering was observed by dynamic light scattering measurements for the same polymer solutions, indicating the presence of structural inhomogeneity in the solutions. Both the peak and slow mode disappeared by addition of NaCl or excess HCl into the solutions due to the screening of electrostatic interactions. The G1 polymer grafted with longer P2VP chains (M w ∼ 30,000 versus 5000 g mol) formed a gel on addition of HCl. This result reveals that molecular expansion is more significant for arborescent polymers with longer (M w ∼ 30,000) linear polyelectrolyte branches, resulting in gelation for φ > 0.01. Upon addition of NaCl or excess HCl a gel transformed back to a liquid resulted from the screening of electrostatic interactions.

Electrostatics, structure prediction, and the energy landscapes for protein folding and binding.

Science.gov (United States)

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 beneficiation of coal

Energy Technology Data Exchange (ETDEWEB)

Mazumder, M.K.; Tennal, K.B.; Lindquist, D.

1994-10-01

Dry physical beneficiation of coal has many advantages over wet cleaning methods and post combustion flue gas cleanup processes. The dry beneficiation process is economically competitive and environmentally safe and has the potential of making vast amounts of US coal reserves available for energy generation. While the potential of the electrostatic beneficiation has been studied for many years in laboratories and in pilot plants, a successful full scale electrostatic coal cleaning plant has not been commercially realized yet. In this paper the authors review some of the technical problems that are encountered in this method and suggest possible solutions that may lead toward its full utilization in cleaning coal.

Modulation of electrostatic interactions to improve controlled drug delivery from nanogels

Energy Technology Data Exchange (ETDEWEB)

Mauri, Emanuele; Chincarini, Giulia M.F.; Rigamonti, Riccardo; Magagnin, Luca; Sacchetti, Alessandro, E-mail: alessandro.sacchetti@polimi.it; Rossi, Filippo, E-mail: filippo.rossi@polimi.it

2017-03-01

The synthesis of nanogels as devices capable to maintain the drug level within a desired range for a long and sustained period of time is a leading strategy in controlled drug delivery. However, with respect to the good results obtained with antibodies and peptides there are a lot of problems related to the quick and uncontrolled diffusion of small hydrophilic molecules through polymeric network pores. For these reasons research community is pointing toward the use of click strategies to reduce release rates of the linked drugs to the polymer chains. Here we propose an alternative method that considers the electrostatic interactions between polymeric chains and drugs to tune the release kinetics from nanogel network. The main advantage of these systems lies in the fact that the carried drugs are not modified and no chemical reactions take place during their loading and release. In this work we synthesized PEG-PEI based nanogels with different protonation degrees and the release kinetics with charged and uncharged drug mimetics (sodium fluorescein, SF, and rhodamine B, RhB) were studied. Moreover, also the effect of counterion used to induce protonation was taken into account in order to build a tunable drug delivery system able to provide multiple release rates with the same device. - Highlights: • The design of nanogels as drug delivery systems based on electrostatic interaction among drug and polymers is proposed. • Nanogels can be synthetized tuning their positive charge density, according to the protonation of PEI at different pH. • No biorthogonal chemistry strategies are applied to the polymers or drugs. • Drug release is efficiently modulated by charge density of PEI chains. • The effect of counterion on nanogel synthesis is investigated and allows controlling the drug release.

Microencapsulation and Electrostatic Processing Device

Science.gov (United States)

Morrison, Dennis R. (Inventor); Mosier, Benjamin (Inventor); Cassanto, John M. (Inventor)

2001-01-01

A microencapsulation and electrostatic processing (MEP) device is provided for forming microcapsules. In one embodiment, the device comprises a chamber having a filter which separates a first region in the chamber from a second region in the chamber. An aqueous solution is introduced into the first region through an inlet port, and a hydrocarbon/ polymer solution is introduced into the second region through another inlet port. The filter acts to stabilize the interface and suppress mixing between the two immiscible solutions as they are being introduced into their respective regions. After the solutions have been introduced and have become quiescent, the interface is gently separated from the filter. At this point, spontaneous formation of microcapsules at the interface may begin to occur, or some fluid motion may be provided to induce microcapsule formation. In any case, the fluid shear force at the interface is limited to less than 100 dynes/sq cm. This low-shear approach to microcapsule formation yields microcapsules with good sphericity and desirable size distribution. The MEP device is also capable of downstream processing of microcapsules, including rinsing, re-suspension in tertiary fluids, electrostatic deposition of ancillary coatings, and free-fluid electrophoretic separation of charged microcapsules.

Nonlinear Dynamics of Carbon Nanotubes Under Large Electrostatic Force

KAUST Repository

Xu, Tiantian; Younis, Mohammad I.

2015-01-01

Because of the inherent nonlinearities involving the behavior of CNTs when excited by electrostatic forces, modeling and simulating their behavior is challenging. The complicated form of the electrostatic force describing the interaction

Geometry-Dependent Electrostatics near Contact Lines

International Nuclear Information System (INIS)

Chou, Tom

2001-01-01

Long-ranged electrostatic interactions in electrolytes modify contact angles on charged substrates in a scale and geometry-dependent manner. For angles measured at scales smaller than the typical Debye screening length, the wetting geometry near the contact line must be explicitly considered. Using variational and asymptotic methods, we derive new transcendental equations for the contact angle as functions of the electrostatic potential only at the three phase contact line. Analytic expressions are found in certain limits and compared with predictions for contact angles measured with lower resolution. An estimate for electrostatic contributions to line tension is also given

Electrostatic screening in classical Coulomb fluids: exponential or power-law decay or both? An investigation into the effect of dispersion interactions

International Nuclear Information System (INIS)

Kjellander, Roland

2006-01-01

It is shown that the nature of the non-electrostatic part of the pair interaction potential in classical Coulomb fluids can have a profound influence on the screening behaviour. Two cases are compared: (i) when the non-electrostatic part equals an arbitrary finite-ranged interaction and (ii) when a dispersion r -6 interaction potential is included. A formal analysis is done in exact statistical mechanics, including an investigation of the bridge function. It is found that the Coulombic r -1 and the dispersion r -6 potentials are coupled in a very intricate manner as regards the screening behaviour. The classical one-component plasma (OCP) is a particularly clear example due to its simplicity and is investigated in detail. When the dispersion r -6 potential is turned on, the screened electrostatic potential from a particle goes from a monotonic exponential decay, exp(-κr)/r, to a power-law decay, r -8 , for large r. The pair distribution function acquire, at the same time, an r -10 decay for large r instead of the exponential one. There still remains exponentially decaying contributions to both functions, but these contributions turn oscillatory when the r -6 interaction is switched on. When the Coulomb interaction is turned off but the dispersion r -6 pair potential is kept, the decay of the pair distribution function for large r goes over from the r -10 to an r -6 behaviour, which is the normal one for fluids of electroneutral particles with dispersion interactions. Differences and similarities compared to binary electrolytes are pointed out

Bounding the electrostatic free energies associated with linear continuum models of molecular solvation.

Science.gov (United States)

Bardhan, Jaydeep P; Knepley, Matthew G; Anitescu, Mihai

2009-03-14

The importance of electrostatic interactions in molecular biology has driven extensive research toward the development of accurate and efficient theoretical and computational models. Linear continuum electrostatic theory has been surprisingly successful, but the computational costs associated with solving the associated partial differential equations (PDEs) preclude the theory's use in most dynamical simulations. Modern generalized-Born models for electrostatics can reproduce PDE-based calculations to within a few percent and are extremely computationally efficient but do not always faithfully reproduce interactions between chemical groups. Recent work has shown that a boundary-integral-equation formulation of the PDE problem leads naturally to a new approach called boundary-integral-based electrostatics estimation (BIBEE) to approximate electrostatic interactions. In the present paper, we prove that the BIBEE method can be used to rigorously bound the actual continuum-theory electrostatic free energy. The bounds are validated using a set of more than 600 proteins. Detailed numerical results are presented for structures of the peptide met-enkephalin taken from a molecular-dynamics simulation. These bounds, in combination with our demonstration that the BIBEE methods accurately reproduce pairwise interactions, suggest a new approach toward building a highly accurate yet computationally tractable electrostatic model.

Bounding the electrostatic free energies associated with linear continuum models of molecular solvation.

Energy Technology Data Exchange (ETDEWEB)

Bardhan, J. P.; Knepley, M. G.; Anitescu, M. (Biosciences Division); ( MCS); (Rush Univ.)

2009-03-01

The importance of electrostatic interactions in molecular biology has driven extensive research toward the development of accurate and efficient theoretical and computational models. Linear continuum electrostatic theory has been surprisingly successful, but the computational costs associated with solving the associated partial differential equations (PDEs) preclude the theory's use in most dynamical simulations. Modern generalized-Born models for electrostatics can reproduce PDE-based calculations to within a few percent and are extremely computationally efficient but do not always faithfully reproduce interactions between chemical groups. Recent work has shown that a boundary-integral-equation formulation of the PDE problem leads naturally to a new approach called boundary-integral-based electrostatics estimation (BIBEE) to approximate electrostatic interactions. In the present paper, we prove that the BIBEE method can be used to rigorously bound the actual continuum-theory electrostatic free energy. The bounds are validated using a set of more than 600 proteins. Detailed numerical results are presented for structures of the peptide met-enkephalin taken from a molecular-dynamics simulation. These bounds, in combination with our demonstration that the BIBEE methods accurately reproduce pairwise interactions, suggest a new approach toward building a highly accurate yet computationally tractable electrostatic model.

Lipid bilayers driven to a wrong lane in molecular dynamics simulations by subtle changes in long-range electrostatic interactions

NARCIS (Netherlands)

Patra, M.; Karttunen, M.E.J.; Hyvönen, M.T.; Falck, E.; Vattulainen, I.

2004-01-01

We provide compelling evidence that different treatments of electrostatic interactions in molecular dynamics simulations may dramatically affect dynamic properties of lipid bilayers. To this end, we consider a fully hydrated pure dipalmitoylphosphatidylcholine bilayer through 50-ns molecular

The Effect of Residual Stress on the Electromechanical Behavior of Electrostatic Microactuators

Directory of Open Access Journals (Sweden)

Ming-Hung Hsu

2008-01-01

Full Text Available This work simulates the nonlinear electromechanical behavior of different electrostatic microactuators. It applies the differential quadrature method, Hamilton's principle, and Wilson-θ integration method to derive the equations of motion of electrostatic microactuators and find a solution to these equations. Nonlinear equation difficulties are overcome by using the differential quadrature method. The stresses of electrostatic actuators are determined, and the residual stress effects of electrostatic microactuators are simulated.

Electrostatic energy and screened charge interaction near the surface of metals with different Fermi surface shape

Science.gov (United States)

Gabovich, A. M.; Il'chenko, L. G.; Pashitskii, E. A.; Romanov, Yu. A.

1980-04-01

Using the Poisson equation Green function for a self-consistent field in a spatially inhomogeneous system, expressions for the electrostatic energy and screened charge interaction near the surface of a semi-infinite metal and a thin quantizing film are derived. It is shown that the decrease law and Friedel oscillation amplitude of adsorbed atom indirect interaction are determined by the electron spectrum character and the Fermi surface shape. The results obtained enable us to explain, in particular, the submonolayer adsorbed film structure on the W and Mo surfaces.

Simple and Accurate Analytical Solutions of the Electrostatically Actuated Curled Beam Problem

KAUST Repository

Younis, Mohammad I.

2014-08-17

We present analytical solutions of the electrostatically actuated initially deformed cantilever beam problem. We use a continuous Euler-Bernoulli beam model combined with a single-mode Galerkin approximation. We derive simple analytical expressions for two commonly observed deformed beams configurations: the curled and tilted configurations. The derived analytical formulas are validated by comparing their results to experimental data in the literature and numerical results of a multi-mode reduced order model. The derived expressions do not involve any complicated integrals or complex terms and can be conveniently used by designers for quick, yet accurate, estimations. The formulas are found to yield accurate results for most commonly encountered microbeams of initial tip deflections of few microns. For largely deformed beams, we found that these formulas yield less accurate results due to the limitations of the single-mode approximations they are based on. In such cases, multi-mode reduced order models need to be utilized.

Virtual cathode in a spherical inertial electrostatic confinement

International Nuclear Information System (INIS)

Momota, Hiromu; Miley, G.H.

1999-01-01

Spherical inertial electrostatic confinement (SIEC) was proposed as a fusion device. Its best feature is that confinement scheme does not need any magnetic field. Ion orbits pass through the center of the device, and thus the resulting ion density profile shows strong peaking. On the other hand, electron orbits are sensitive to the electrostatic self-field. Complete solution of particle orbits and of self-field is difficult to obtain. In the present paper steady-state solutions are obtained for two extreme cases. The first case assumes no electron collision, and the second case frequent electron collisions, and thus electrons are described by the Boltzmann law. (M. Tanaka)

Effective electrostatic interactions among charged thermo-responsive microgels immersed in a simple electrolyte

Energy Technology Data Exchange (ETDEWEB)

González-Mozuelos, P. [Departamento de Física, Cinvestav del I. P. N., Av. Instituto Politécnico Nacional 2508, Mexico, Distrito Federal, C. P. 07360 (Mexico)

2016-02-07

This work explores the nature and thermodynamic behavior of the effective electrostatic interactions among charged microgels immersed in a simple electrolyte, taking special interest in the effects due to the thermally induced variation of the microgel size while the remaining parameters (microgel charge and concentration, plus the amount of added salt) are kept constant. To this end, the rigorous approach obtained from applying the precise methodology of the dressed ion theory to the proper definition of the effective direct correlation functions, which emerge from tracing-out the degrees of freedom of the microscopic ions, is employed to provide an exact description of the parameters characterizing such interactions: screening length, effective permittivity, and renormalized charges. A model solution with three components is assumed: large permeable anionic spheres for the microgels, plus small charged hard spheres of equal size for the monovalent cations and anions. The two-body correlations among the components of this model suspension, used as the input for the determination of the effective interaction parameters, are here calculated by using the hyper-netted chain approximation. It is then found that at finite microgel concentrations the values of these parameters change as the microgel size increases, even though the ionic strength of the supporting electrolyte and the bare charge of the microgels remain fixed during this process. The variation of the screening length, as well as that of the effective permittivity, is rather small, but still interesting in view of the fact that the corresponding Debye length stays constant. The renormalized charges, in contrast, increase markedly as the microgels swell. The ratio of the renormalized charge to the corresponding analytic result obtained in the context of an extended linear response theory allows us to introduce an effective charge that accounts for the non-linear effects induced by the short

Resonant frequency analysis on an electrostatically actuated microplate under uniform hydrostatic pressure

International Nuclear Information System (INIS)

Li Zhikang; Zhao Libo; Ye Zhiying; Zhao Yulong; Jiang Zhuangde; Wang Hongyan

2013-01-01

The resonant frequency of a microplate is influenced by various physical parameters such as mass, surface stress, hydrostatic pressure and electrostatic force. In this paper, the effects of both electrostatic force and uniform hydrostatic pressure on the resonant frequency of a clamped circular microplate are investigated. An approximate solution is derived for the fundamental resonance frequency of the mciroplate under both types of loads using an energy equivalent method. It is found that both electrostatic force and uniform hydrostatic pressure decrease the resonant frequency of the microplate under small deflections. Additionally, the linearized expression of this solution shows that the resonant frequency varies linearly with pressure in the low and ultra-low range, and the corresponding pressure sensitivity depends on the voltage applied to the microplate. The analytical results are well validated by the finite element method. This study may be helpful for the design and optimization of electrostatically actuated resonance devices based on microplates, especially electrostatically actuated low- or ultra-low-pressure sensors. (paper)

Nature and strength of defect interactions in cubic stabilized zirconia

International Nuclear Information System (INIS)

Bogicevic, A.; Wolverton, C.

2003-01-01

The intrinsic ordering tendencies that limit ionic conduction in doped zirconia electrolytes are fully elucidated using first-principles calculations. A detailed analysis of nearly 300 yttria- and scandia-stabilized cubic-zirconia-ordered vacancy compounds reveals a delicate balance between competing elastic and electrostatic interactions. These results explain several outstanding experimental observations and provide substantial insight needed for improving ionic conduction and enabling low-temperature operation of zirconia-based electrolytes. We show that the surprising vacancy ordering in dilute solid solutions is a consequence of repulsive electrostatic and attractive elastic interactions that balance at third-neighbor vacancy separations. In contrast, repulsive elastic vacancy-dopant interactions prevail over electrostatic attraction at all probed defect separations in YSZ and lead to very weak ordering preferences in ScSZ. The total electronic contribution to the defect interactions is shown to be strongly dominated by simple point-charge electrostatics, leaving speciation of defect ordering for a given class of aliovalent dopants to the elastic term. Thus, ion size becomes a critical parameter in controlling the ionic conductivity of doped oxide electrolytes

SUBMICRON PARTICLES EMISSION CONTROL BY ELECTROSTATIC AGGLOMERATION

Directory of Open Access Journals (Sweden)

Andrzej Krupa

2017-04-01

Full Text Available The aim of the study was to develop a device for more effective treatment of flue gases from submicron particles emitted by power plants burning bituminous coal and by this way the reduction of environment pollution. Electrostatic processes were employed to this goal, as the most effective solution. The solutions hitherto applied in electrostatic precipitation techniques were designed for large particles, typically with sizes> 5 µm, which are easily removed by the action of electrostatic force on the electrically charged particles. In submicron size range (0.1-1 µm the collection efficiency of an ESP is minimal, because of the low value of electric charge on such particles. In order to avoid problems with the removal of submicron particles of fly ash from the flue gases electrostatic agglomeration has been used. In this process, by applying an alternating electric field, larger charged particles (> 1 µm oscillate, and the particles "collect" smaller uncharged particles. In the developed agglomerator with alternating electric field, the charging of particles and the coagulation takes place in one stage that greatly simplified the construction of the device, compared to other solutions. The scope of this study included measurements of fractional collection efficiency of particles in the system comprising of agglomerator and ESP for PM1 and PM2.5 ranges, in device made in pilot scale. The collection efficiency for PM2.5 was greater than 90% and PM1 slightly dropped below 90%. The mass collection efficiency for PM2.5 was greater than 95%. The agglomerator stage increases the collection efficiency for PM1 at a level of 5-10%.

Are electrostatic potentials between regions of different chemical composition measurable? The Gibbs-Guggenheim Principle reconsidered, extended and its consequences revisited.

Science.gov (United States)

Pethica, Brian A

2007-12-21

As indicated by Gibbs and made explicit by Guggenheim, the electrical potential difference between two regions of different chemical composition cannot be measured. The Gibbs-Guggenheim Principle restricts the use of classical electrostatics in electrochemical theories as thermodynamically unsound with some few approximate exceptions, notably for dilute electrolyte solutions and concomitant low potentials where the linear limit for the exponential of the relevant Boltzmann distribution applies. The Principle invalidates the widespread use of forms of the Poisson-Boltzmann equation which do not include the non-electrostatic components of the chemical potentials of the ions. From a thermodynamic analysis of the parallel plate electrical condenser, employing only measurable electrical quantities and taking into account the chemical potentials of the components of the dielectric and their adsorption at the surfaces of the condenser plates, an experimental procedure to provide exceptions to the Principle has been proposed. This procedure is now reconsidered and rejected. No other related experimental procedures circumvent the Principle. Widely-used theoretical descriptions of electrolyte solutions, charged surfaces and colloid dispersions which neglect the Principle are briefly discussed. MD methods avoid the limitations of the Poisson-Bolzmann equation. Theoretical models which include the non-electrostatic components of the inter-ion and ion-surface interactions in solutions and colloid systems assume the additivity of dispersion and electrostatic forces. An experimental procedure to test this assumption is identified from the thermodynamics of condensers at microscopic plate separations. The available experimental data from Kelvin probe studies are preliminary, but tend against additivity. A corollary to the Gibbs-Guggenheim Principle is enunciated, and the Principle is restated that for any charged species, neither the difference in electrostatic potential nor the

The dust acoustic wave in a bounded dusty plasma with strong electrostatic interactions between dust grains

International Nuclear Information System (INIS)

Shukla, Nitin; Shukla, P.K.

2011-01-01

The dispersion relation for the dust acoustic wave (DAW) in an unmagnetized dusty plasma cylindrical waveguide is derived, accounting for strong electrostatic interactions between charged dust grains. It is found that the boundary effect limits the radial extent of the DAW. The present result should be helpful for understanding the frequency spectrum of the DAW in a dusty plasma waveguide with strongly coupled charged dust grains. - Highlights: → We study the dust acoustic wave (DAW) in a bounded plasma. → We account for interactions between dust grains. → The boundary effect limits the radial extent of the DAW.

Charge effects on hindrance factors for diffusion and convection of solute in pores I

Energy Technology Data Exchange (ETDEWEB)

O-tani, Hideyuki [Graduate School of Science and Engineering, Kansai University, Yamate-cho, Suita, Osaka 564-8680 (Japan); Akinaga, Takeshi; Sugihara-Seki, Masako, E-mail: ga8d002@kansai-u.ac.jp [Department of Pure and Applied Physics, Kansai University, Yamate-cho, Suita, Osaka 564-8680 (Japan)

2011-12-01

The transport of a spherical solute through a long circular cylindrical pore filled with an electrolyte solution is studied numerically, in the presence of constant surface charge on the solute and the pore wall. Fluid dynamic analyses were carried out to calculate the flow field around the solute in the pore to evaluate the drag coefficients exerted on the solute. Electrical potentials around the solute in the electrolyte solution were computed based on a mean-field theory to provide the interaction energy between the charged solute and the pore wall. Combining the results of the fluid dynamic and electrostatic analyses, we estimated the rate of the diffusive and convective transport of the solute across the pore. Although the present estimates of the drag coefficients on the solute suggest more than 10% difference from existing studies, depending on the radius ratio of the solute relative to the pore and the radial position of the solute center in the pore, this difference leads to a minor effect on the hindrance factors. It was found that even at rather large ion concentrations, the repulsive electrostatic interaction between the charged solute and the pore wall of like charge could significantly reduce the transport rate of the solute.

Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion

International Nuclear Information System (INIS)

Bereau, Tristan; Lilienfeld, O. Anatole von

2014-01-01

We estimate polarizabilities of atoms in molecules without electron density, using a Voronoi tesselation approach instead of conventional density partitioning schemes. The resulting atomic dispersion coefficients are calculated, as well as many-body dispersion effects on intermolecular potential energies. We also estimate contributions from multipole electrostatics and compare them to dispersion. We assess the performance of the resulting intermolecular interaction model from dispersion and electrostatics for more than 1300 neutral and charged, small organic molecular dimers. Applications to water clusters, the benzene crystal, the anti-cancer drug ellipticine—intercalated between two Watson-Crick DNA base pairs, as well as six macro-molecular host-guest complexes highlight the potential of this method and help to identify points of future improvement. The mean absolute error made by the combination of static electrostatics with many-body dispersion reduces at larger distances, while it plateaus for two-body dispersion, in conflict with the common assumption that the simple 1/R 6 correction will yield proper dissociative tails. Overall, the method achieves an accuracy well within conventional molecular force fields while exhibiting a simple parametrization protocol

Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion

Energy Technology Data Exchange (ETDEWEB)

Bereau, Tristan, E-mail: bereau@mpip-mainz.mpg.de [Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany and Department of Chemistry, University of Basel, 4056 Basel (Switzerland); Lilienfeld, O. Anatole von [Department of Chemistry, Institute of Physical Chemistry, University of Basel, 4056 Basel, Switzerland and Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, Illinois 60439 (United States)

2014-07-21

We estimate polarizabilities of atoms in molecules without electron density, using a Voronoi tesselation approach instead of conventional density partitioning schemes. The resulting atomic dispersion coefficients are calculated, as well as many-body dispersion effects on intermolecular potential energies. We also estimate contributions from multipole electrostatics and compare them to dispersion. We assess the performance of the resulting intermolecular interaction model from dispersion and electrostatics for more than 1300 neutral and charged, small organic molecular dimers. Applications to water clusters, the benzene crystal, the anti-cancer drug ellipticine—intercalated between two Watson-Crick DNA base pairs, as well as six macro-molecular host-guest complexes highlight the potential of this method and help to identify points of future improvement. The mean absolute error made by the combination of static electrostatics with many-body dispersion reduces at larger distances, while it plateaus for two-body dispersion, in conflict with the common assumption that the simple 1/R{sup 6} correction will yield proper dissociative tails. Overall, the method achieves an accuracy well within conventional molecular force fields while exhibiting a simple parametrization protocol.

Spontaneous vesicle phase formation by pseudogemini surfactants in aqueous solutions.

Science.gov (United States)

Sun, Nan; Shi, Lijuan; Lu, Fei; Xie, Shuting; Zheng, Liqiang

2014-08-14

The phase behavior of a kind of pseudogemini surfactant in aqueous solutions, formed by the mixture of sodium dodecyl benzene sulfonate (SDBS) and butane-1,4-bis (methylimidazolium bromide) ([mim-C4-mim]Br2) or butane-1,4-bis(methylpyrrolidinium bromide) ([mpy-C4-mpy]Br2) in a molar ratio of 2 : 1, is reported in the present work. When [mim-C4-mim]Br2 or [mpy-C4-mpy]Br2 is mixed with SDBS in aqueous solutions, one cationic [mim-C4-mim]Br2 or [mpy-C4-mpy]Br2 molecule "bridges" two SDBS molecules by noncovalent interactions (e.g. electrostatic, π-π stacking, and σ-π interactions), behaving like a pseudogemini surfactant. Vesicles can be formed by this kind of pseudogemini surfactant, determined by freeze-fracture transmission electron microscopy (FF-TEM) or cryogenic-transmission electron microscopy (cryo-TEM) and dynamic light scattering (DLS). The mixed system of sodium dodecyl sulfate (SDS) with [mim-C4-mim]Br2 or [mpy-C4-mpy]Br2 was also constructed, and only micelles were observed. We infer that a pseudogemini surfactant is formed under the synergic effect of electrostatic, π-π stacking, and σ-π interactions in the SDBS/[mim-C4-mim]Br2/H2O system, while electrostatic attraction and hydrophobic interactions may provide the directional force for vesicle formation in the SDBS/[mpy-C4-mpy]Br2/H2O system.

3DRISM-HI-D2MSA: an improved analytic theory to compute solvent structure around hydrophobic solutes with proper treatment of solute–solvent electrostatic interactions

KAUST Repository

Cao, Siqin

2017-12-22

The 3D reference interaction site model (3DRISM) is a powerful tool to study the thermodynamic and structural properties of liquids. However, for hydrophobic solutes, the inhomogeneity of the solvent density around them poses a great challenge to the 3DRISM theory. To address this issue, we have previously introduced the hydrophobic-induced density inhomogeneity theory (HI) for purely hydrophobic solutes. To further consider the complex hydrophobic solutes containing partial charges, here we propose the D2MSA closure to incorporate the short-range and long-range interactions with the D2 closure and the mean spherical approximation, respectively. We demonstrate that our new theory can compute the solvent distributions around real hydrophobic solutes in water and complex organic solvents that agree well with the explicit solvent molecular dynamics simulations.

3DRISM-HI-D2MSA: an improved analytic theory to compute solvent structure around hydrophobic solutes with proper treatment of solute–solvent electrostatic interactions

KAUST Repository

Cao, Siqin; Zhu, Lizhe; Huang, Xuhui

2017-01-01

The 3D reference interaction site model (3DRISM) is a powerful tool to study the thermodynamic and structural properties of liquids. However, for hydrophobic solutes, the inhomogeneity of the solvent density around them poses a great challenge to the 3DRISM theory. To address this issue, we have previously introduced the hydrophobic-induced density inhomogeneity theory (HI) for purely hydrophobic solutes. To further consider the complex hydrophobic solutes containing partial charges, here we propose the D2MSA closure to incorporate the short-range and long-range interactions with the D2 closure and the mean spherical approximation, respectively. We demonstrate that our new theory can compute the solvent distributions around real hydrophobic solutes in water and complex organic solvents that agree well with the explicit solvent molecular dynamics simulations.

3DRISM-HI-D2MSA: an improved analytic theory to compute solvent structure around hydrophobic solutes with proper treatment of solute–solvent electrostatic interactions

Science.gov (United States)

Cao, Siqin; Zhu, Lizhe; Huang, Xuhui

2018-04-01

The 3D reference interaction site model (3DRISM) is a powerful tool to study the thermodynamic and structural properties of liquids. However, for hydrophobic solutes, the inhomogeneity of the solvent density around them poses a great challenge to the 3DRISM theory. To address this issue, we have previously introduced the hydrophobic-induced density inhomogeneity theory (HI) for purely hydrophobic solutes. To further consider the complex hydrophobic solutes containing partial charges, here we propose the D2MSA closure to incorporate the short-range and long-range interactions with the D2 closure and the mean spherical approximation, respectively. We demonstrate that our new theory can compute the solvent distributions around real hydrophobic solutes in water and complex organic solvents that agree well with the explicit solvent molecular dynamics simulations.

Rational redesign of inhibitors of furin/kexin processing proteases by electrostatic mutations.

Science.gov (United States)

Cai, Xiao-hui; Zhang, Qing; Ding, Da-fu

2004-12-01

To model the three-dimensional structure and investigate the interaction mechanism of the proprotein convertase furin/kexin and their inhibitors (eglin c mutants). The three-dimensional complex structures of furin/kexin with its inhibitors, eglin c mutants, were generated by modeller program using the newly published X-ray crystallographical structures of mouse furin and yeast kexin as templates. The electrostatic interaction energy of each complex was calculated and the results were compared with the experimentally determined inhibition constants to find the correlation between them. High quality models of furin/kexin-eglin c mutants were obtained and used for calculation of the electrostatic interaction energies between the proteases and their inhibitors. The calculated electrostatic energies of interaction showed a linear correlation to the experimental inhibition constants. The modeled structures give good explanations of the specificity of eglin c mutants to furin/kexin. The electrostatic interactions play important roles in inhibitory activity of eglin c mutants to furin/kexin. The results presented here provided quantitative structural and functional information concerning the role of the charge-charge interactions in the binding of furin/kexin and their inhibitors.

A closed form for the electrostatic interaction between two rod-like charged objects

International Nuclear Information System (INIS)

Askari, M; Abouie, J

2011-01-01

We have calculated the electrostatic interaction between two rod-like charged objects with arbitrary orientations in three dimensions. We obtained a closed-form formula expressing the interaction energy in terms of the separation distance between the centers of the two rod-like objects, r, their lengths (denoted by 2l 1 and 2l 2 ) and their relative orientations (indicated by θ and φ). When the objects have the same length (2l 1 = 2l 2 = l), for particular values of separations, i.e. for r ≤ 0.8l, two types of minimum appear in the interaction energy with respect to θ. By employing the closed-form formula and introducing a scaled temperature t, we have also studied the thermodynamic properties of a 1D system of rod-like charged objects. For different separation distances, the dependence of the specific heat of the system to the scaled temperature has been studied. It is found that, for r < 0.8l, the specific heat has a maximum.

Removal kinetics for gaseous NO and SO2by an aqueous NaClO2solution mist in a wet electrostatic precipitator

KAUST Repository

Park, Hyun-Woo; Park, Dong-Wha

2016-01-01

Removal kinetics for NO and SO2 by NaClO2 solution mist were investigated in a wet electrostatic precipitator. By varying the molar concentrations of NO, SO2, and NaClO2, the removal rates of NO and SO2 confirmed to range from 34.8 to 72.9 mmol/m3

The impact of electrostatic interactions on ultrafast charge transfer at Ag 29 nanoclusters–fullerene and CdTe quantum dots–fullerene interfaces

KAUST Repository

Ahmed, Ghada H.; Parida, Manas R.; Tosato, Alberto; AbdulHalim, Lina G.; Usman, Anwar; Alsulami, Qana; Banavoth, Murali; Alarousu, Erkki; Bakr, Osman; Mohammed, Omar F.

2015-01-01

investigate the electrostatic interactions between the positively charged fullerene derivative C60-(N,N dimethylpyrrolidinium iodide) (CF) employed as an efficient molecular acceptor and two different donor molecules: Ag29 nanoclusters (NCs) and CdTe quantum

A theoretical study of complexes formed between cations and curved aromatic systems: electrostatics does not always control cation-π interaction.

Science.gov (United States)

Carrazana-García, Jorge A; Cabaleiro-Lago, Enrique M; Rodríguez-Otero, Jesús

2017-04-19

The present work studies the interaction of two extended curved π-systems (corannulene and sumanene) with various cations (sodium, potassium, ammonium, tetramethylammonium, guanidinium and imidazolium). Polyatomic cations are models of groups found in important biomolecules in which cation-π interaction plays a fundamental role. The results indicate an important size effect: with extended π systems and cations of the size of potassium and larger, dispersion is much more important than has been generally recognized for cation-π interactions. In most of the systems studied here, the stability of the cation-π complexes is the result of a balanced combination of electrostatic, induction and dispersion contributions. None of the systems studied here owes its stability to the electrostatic interaction more than 42%. Induction dominates stabilization in complexes with sodium, and in some of the potassium and ammonium complexes. In complexes with large cations and with flat cations dispersion is the major stabilizing contribution and can provide more than 50% of the stabilization energy. This implies that theoretical studies of the cation-π interaction involving large or even medium-size fragments require a level of calculation capable of properly modelling dispersion. The separation between the cation and the π system is another important factor to take into account, especially when the fragments of the cation-π complex are bound (for example, to a protein backbone) and cannot interact at the most favourable distance.

A Bridge between Two Important Problems in Optics and Electrostatics

Science.gov (United States)

Capelli, R.; Pozzi, G.

2008-01-01

It is shown how the same physically appealing method can be applied to find analytic solutions for two difficult and apparently unrelated problems in optics and electrostatics. They are: (i) the diffraction of a plane wave at a perfectly conducting thin half-plane and (ii) the electrostatic field associated with a parallel array of stripes held at…

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

Science.gov (United States)

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.

An efficient numerical approach to electrostatic microelectromechanical system simulation

International Nuclear Information System (INIS)

Pu, Li

2009-01-01

Computational analysis of electrostatic microelectromechanical systems (MEMS) requires an electrostatic analysis to compute the electrostatic forces acting on micromechanical structures and a mechanical analysis to compute the deformation of micromechanical structures. Typically, the mechanical analysis is performed on an undeformed geometry. However, the electrostatic analysis is performed on the deformed position of microstructures. In this paper, a new efficient approach to self-consistent analysis of electrostatic MEMS in the small deformation case is presented. In this approach, when the microstructures undergo small deformations, the surface charge densities on the deformed geometry can be computed without updating the geometry of the microstructures. This algorithm is based on the linear mode shapes of a microstructure as basis functions. A boundary integral equation for the electrostatic problem is expanded into a Taylor series around the undeformed configuration, and a new coupled-field equation is presented. This approach is validated by comparing its results with the results available in the literature and ANSYS solutions, and shows attractive features comparable to ANSYS. (general)

Electrostatic study of Alanine mutational effects on transcription: application to GATA-3:DNA interaction complex.

Science.gov (United States)

El-Assaad, Atlal; Dawy, Zaher; Nemer, Georges

2015-01-01

Protein-DNA interaction is of fundamental importance in molecular biology, playing roles in functions as diverse as DNA transcription, DNA structure formation, and DNA repair. Protein-DNA association is also important in medicine; understanding Protein-DNA binding kinetics can assist in identifying disease root causes which can contribute to drug development. In this perspective, this work focuses on the transcription process by the GATA Transcription Factor (TF). GATA TF binds to DNA promoter region represented by `G,A,T,A' nucleotides sequence, and initiates transcription of target genes. When proper regulation fails due to some mutations on the GATA TF protein sequence or on the DNA promoter sequence (weak promoter), deregulation of the target genes might lead to various disorders. In this study, we aim to understand the electrostatic mechanism behind GATA TF and DNA promoter interactions, in order to predict Protein-DNA binding in the presence of mutations, while elaborating on non-covalent binding kinetics. To generate a family of mutants for the GATA:DNA complex, we replaced every charged amino acid, one at a time, with a neutral amino acid like Alanine (Ala). We then applied Poisson-Boltzmann electrostatic calculations feeding into free energy calculations, for each mutation. These calculations delineate the contribution to binding from each Ala-replaced amino acid in the GATA:DNA interaction. After analyzing the obtained data in view of a two-step model, we are able to identify potential key amino acids in binding. Finally, we applied the model to GATA-3:DNA (crystal structure with PDB-ID: 3DFV) binding complex and validated it against experimental results from the literature.

Influence of electrostatic interactions on the morphology and properties of blends containing perfluorinated ionomers

Science.gov (United States)

Taylor, Eric Paul

2002-01-01

The first goal of this research project was to investigate the influence of the electrostatic interactions within the ion-containing domains of Nafion RTM perfluorosulfonate ionomer (PFSI) on the morphology and resultant properties of blend systems with poly(propylene imine) dendrimers of a variety of generational sizes and poly(vinylidene fluoride) (PVDF). Perfluorosulfonate ionomers (PFSIs) are a commercially successful class of semi-crystalline, ion-containing polymers whose most extensive application is in use as a polymer electrolytic membrane in fuel cell applications. NafionRTM was blended and high temperature solution processed with poly(propylene imine) dendrimer as the minor component in order to increase the efficiency of direct methanol fuel cells by decreasing methanol crossover without significant loss of protonic conductivity. The preferential insertion of the dendrimer into the ionic cluster due to proton transfer reactions and the creation of ammonium-sulfonate ion pairs served to alter the transport properties through the ionic network of the membrane. In the second major system investigated, blends of poly(vinylidene fluoride) (PVDF) with NafionRTM, a perfluorosulfonate ionomer, have been prepared and examined in terms of the crystallization kinetics and crystal morphology of the PVDF component in the blend. DSC analysis showed faster rates of bulk crystallization when PVDF was crystallized in the presence of Na+-form NafionRTM suggesting a high degree of phaseseparation in this blend system and an increase in the nucleation density. NafionRTM neutralized with alkylammonium-form counterions display an increase in blend compatibility with PVDF with an increase in the alkylammonium counterion size. As the alkylammonium counterion size increases, the strength of the electrostatic network within the ionic domains of Nafion RTM decrease resulting in a reduction in the driving force for ionic aggregation. Thus, a decrease is observed in the crystal

Study on physical and electrostatic interactions of counterions in poly(perfluorosulfonic) acid matrix: Characterization of diffusion properties of membrane using radiotracers

International Nuclear Information System (INIS)

Suresh, G.; Sodaye, Suparna; Scindia, Y.M.; Pandey, A.K.; Goswami, A.

2007-01-01

The self-diffusion coefficients of water and ions were used to study the physical (tortuosity) and electrostatic interactions of counterions in poly(perfluorosulfonic) acid membrane (Nafion-117) matrix. The self-diffusion coefficients of water (D H 2 O m ) were measured in the water swollen Nafion-117 membrane with Zn 2+ , Ca 2+ , Sr 2+ , and Fe 2+ counterions by analyzing the experimental exchange rates between tritium tagged water (HTO) in membrane and equilibrating water. In order to study the effects of equilibrating solution, the HTO-desorption rate profiles between the membrane samples in H + or Cs + forms and equilibrating solution containing CsCl or HCl (0.25mol/L) were measured. It was observed that the HTO-exchange rate profile was slower in case of membrane sample in Cs + -from equilibrated with salt/acid solution than that equilibrated with deionized water in same ionic form. However, HTO-exchange rate profile did not alter in case of H + -form of membrane on equilibration with salt or acid solution. The variation of lnD H 2 O m with polymer volume function V p /(1-V p ), where V p is polymer volume fraction, indicated that: (i) D H 2 O m in the membrane with multivalent counterions was lower than that reported for membrane with monovalent counterions at same V p , and (ii) the linear trends observed in variation of lnD H 2 O m with V p /(1-V p ) for multivalent and monovalent counterions were significantly different. The values of D H 2 O m in membrane normalized with D H 2 O m at V p =0 were taken as an estimate of the tortuosity factor for self-diffusion of ions in the membrane matrix. The self-diffusion coefficients of ions reported in the literature along with tortuosity factor obtained from D H 2 O m in the corresponding ionic forms of the membrane were analyzed to obtain the charge (Z i ) independent electrostatic interaction parameter g(φ) of monovalent and divalent ions in the membrane. This analysis indicated that g(φ) also vary

Electrostatic atomization--Experiment, theory and industrial applications

Science.gov (United States)

Okuda, H.; Kelly, Arnold J.

1996-05-01

Experimental and theoretical research has been initiated at the Princeton Plasma Physics Laboratory on the electrostatic atomization process in collaboration with Charged Injection Corporation. The goal of this collaboration is to set up a comprehensive research and development program on the electrostatic atomization at the Princeton Plasma Physics Laboratory so that both institutions can benefit from the collaboration. Experimental, theoretical and numerical simulation approaches are used for this purpose. An experiment consisting of a capillary sprayer combined with a quadrupole mass filter and a charge detector was installed at the Electrostatic Atomization Laboratory to study fundamental properties of the charged droplets such as the distribution of charges with respect to the droplet radius. In addition, a numerical simulation model is used to study interaction of beam electrons with atmospheric pressure water vapor, supporting an effort to develop an electrostatic water mist fire-fighting nozzle.

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

Science.gov (United States)

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.

Stray capacitances in the watt balance operation: electrostatic forces

DEFF Research Database (Denmark)

Quagliotti, Danilo; Mana, G.

2014-01-01

In a watt balance, stray capacitances exist between the coil and the magnet. Since the electric current flowing in the coil creates a difference in electric potentials between the coil and magnet, their electrostatic interactions must be taken into account. This paper reports the results of a fin......In a watt balance, stray capacitances exist between the coil and the magnet. Since the electric current flowing in the coil creates a difference in electric potentials between the coil and magnet, their electrostatic interactions must be taken into account. This paper reports the results...

Clustering of carboxylated magnetite nanoparticles through polyethylenimine: Covalent versus electrostatic approach

Energy Technology Data Exchange (ETDEWEB)

Tóth, Ildikó Y., E-mail: Ildiko.Toth@chem.u-szeged.hu [Department of Physical Chemistry and Materials Science, University of Szeged, Aradi vt. square 1, Szeged (Hungary); Nesztor, Dániel [Department of Physical Chemistry and Materials Science, University of Szeged, Aradi vt. square 1, Szeged (Hungary); Novák, Levente [Department of Colloid and Environmental Chemistry, University of Debrecen, Egyetem square 1, Debrecen (Hungary); Illés, Erzsébet; Szekeres, Márta; Szabó, Tamás [Department of Physical Chemistry and Materials Science, University of Szeged, Aradi vt. square 1, Szeged (Hungary); Tombácz, Etelka, E-mail: tombacz@chem.u-szeged.hu [Department of Physical Chemistry and Materials Science, University of Szeged, Aradi vt. square 1, Szeged (Hungary)

2017-04-01

Carboxylated magnetite nanoparticles (MNPs) are frequently used to develop materials with enhanced properties for MRI and hyperthermia. The controlled clustering of MNPs via covalent or electrostatic approaches provides opportunity to prepare high quality materials. MNPs were prepared by co-precipitation and coated by poly(acrylic acid-co-maleic acid) (PAM@MNP). The clusters were synthesized from purified PAM@MNPs and polyethylenimine (PEI) solution via electrostatic interaction and covalent bond formation (ES-cluster and CB-cluster, respectively). The electrostatic adhesion (–NH{sub 3}{sup +} and –COO{sup –}) and the formed amide bond were confirmed by ATR-FTIR. The averaged area of CB-clusters was about twice as large as that of ES-cluster, based on TEM. The SAXS results showed that the surface of MNPs was smooth and the nanoparticles were close packed in both clusters. The pH-dependent aggregation state and zeta potential of clusters were characterized by DLS and electrophoresis measurements, the clusters were colloidally stable at pH>5. In hyperthermia experiments, the values of SAR were about two times larger for the chemically bonded cluster. The MRI studies showed exceptionally high transversion relaxivities, the r{sub 2} values are 457 mM{sup −1} s{sup −1} and 691 mM{sup −1} s{sup −1} for ES-cluster and CB-cluster, respectively. Based on these results, the chemically clustered product shows greater potential for feasible biomedical applications. - Highlights: • Chemically bonded clusters (CB-cluster) were prepared from PEI and PAM-coated MNPs. • The electrostatically clustered units (ES-cluster) are smaller and more compact. • The electrostatic adhesion and the amide bond formation were confirmed by ATR-FTIR. • CB-cluster dispersions are colloidally stable under physiological conditions. • CB-cluster shows great potential for application in MRI and hyperthermia.

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

Science.gov (United States)

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

2012-07-01

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

Evaluation of the release characteristics of covalently attached or electrostatically bound biocidal polymers utilizing SERS and UV-Vis absorption

Directory of Open Access Journals (Sweden)

G. N. Mathioudakis

2016-09-01

Full Text Available In this work, biocidal polymers with antimicrobial quaternized ammonium groups introduced in the polymer biocidal chains either through covalent attachment or electrostatic interaction have been separately incorporated in a poly (methyl methacrylate polymer matrix. The objective of present study was to highlight the release characteristics of biocidal polymers, primarily in saline but also in water ethanol solutions, utilizing UV-Vis absorption and Surface Enhanced Raman Scattering (SERS. It is shown that through the combination of UV-Vis and SERS techniques, upon the release process, it is possible the discrimination of the polymeric backbone and the electrostatically bound biocidal species. Moreover, it is found that electrostatically bound and covalently attached biocidal species show different SERS patterns. The long term aim is the development of antimicrobial polymeric materials containing both ionically bound and covalently attached quaternary ammonium thus achieving a dual functionality in a single component polymeric design.

Aggregation in charged nanoparticles solutions induced by different interactions

Energy Technology Data Exchange (ETDEWEB)

Abbas, S.; Kumar, Sugam; Aswal, V. K., E-mail: vkaswal@barc.gov.in [Solid State Physics Division, Bhabha Atomic Research Centre, Mumbai 400 085 (India); Kohlbrecher, J. [Laboratory for Neutron Scattering, Paul Scherrer Institut, CH-5232 PSI Villigen (Switzerland)

2016-05-23

Small-angle neutron scattering (SANS) has been used to study the aggregation of anionic silica nanoparticles as induced through different interactions. The nanoparticle aggregation is induced by addition of salt (NaCl), cationic protein (lysozyme) and non-ionic surfactant (C12E10) employing different kind of interactions. The results show that the interaction in presence of salt can be explained using DLVO theory whereas non-DLVO forces play important role for interaction of nanoparticles with protein and surfactant. The presence of salt screens the repulsion between charged nanoparticles giving rise to a net attraction in the DLVO potential. On the other hand, strong electrostatic attraction between nanoparticle and oppositely charged protein leads to protein-mediated nanoparticle aggregation. In case of non-ionic surfactant, the relatively long-range attractive depletion interaction is found to be responsible for the particle aggregation. Interestingly, the completely different interactions lead to similar kind of aggregate morphology. The nanoparticle aggregates formed are found to have mass fractal nature having a fractal dimension (~2.5) consistent with diffusion limited type of fractal morphology in all three cases.

Electrostatics at the membrane define MscL channel mechanosensitivity and kinetics.

Science.gov (United States)

Zhong, Dalian; Blount, Paul

2014-12-01

The bacterial mechanosensitive channel of large conductance (MscL) serves as a biological emergency release valve, preventing the occurrence of cell lysis caused by acute osmotic stress. Its tractable nature allows it to serve as a paradigm for how a protein can directly sense membrane tension. Although much is known of the importance of the hydrophobicity of specific residues in channel gating, it has remained unclear whether electrostatics at the membrane plays any role. We studied MscL chimeras derived from functionally distinct orthologues: Escherichia coli and Staphylococcus aureus. Dissection of one set led to an observation that changing the charge of a single residue, K101, of E. coli (Ec)-MscL, effects a channel phenotype: when mutated to a negative residue, the channel is less mechanosensitive and has longer open dwell times. Assuming electrostatic interactions, we determined whether they are due to protein-protein or protein-lipid interactions by performing site-directed mutagenesis elsewhere in the protein and reconstituting channels into defined lipids, with and without negative head groups. We found that although both interactions appear to play some role, the primary determinant of the channel phenotype seems to be protein-lipid electrostatics. The data suggest a model for the role of electrostatic interactions in the dynamics of MscL gating. © FASEB.

Effect of the size of charged spherical macroparticles on their electrostatic interaction in an equilibrium plasma

Energy Technology Data Exchange (ETDEWEB)

Filippov, A. V., E-mail: fav@triniti.ru; Derbenev, I. N. [State Research Center of the Russian Federation, Troitsk Institute for Innovation and Fusion Research (Russian Federation)

2016-12-15

The effect of the size of two charged spherical macroparticles on their electrostatic interaction in an equilibrium plasma is analyzed within the linearized Poisson–Botzmann model. It is established that, under the interaction of two charged dielectric macroparticles in an equilibrium plasma, the forces acting on each particle turn out to be generally unequal. The forces become equal only in the case of conducting macroparticles or in the case of dielectric macroparticles of the same size and charge. They also turn out to be equal when the surface potentials of the macroparticles remain constant under the variation of interparticle distances. Formulas are proposed that allow one to calculate the interaction force with a high degree of accuracy under the condition that the radii of macroparticles are much less than the screening length, which is usually satisfied in experiments with dusty plasmas.

Orientation of KRb molecules in a switched electrostatic field

International Nuclear Information System (INIS)

Huang Yun-Xia; Xu Shu-Wu; Yang Xiao-Hua

2013-01-01

We theoretically investigate the orientation of the cold KRb molecules induced in a switched electrostatic field by numerically solving the full time-dependent Schrödinger equation. The results show that the periodic field-free molecular orientation can be realized for the KRb molecules by rapidly switching off the electrostatic field. Meanwhile, by varying the switching times of the electrostatic field, the adiabatic and nonadiabatic interactions of the molecules with the applied field can be realized. Moreover, the influences of the electrostatic field strength and the rotational temperature to the degree of the molecular orientation are studied. The investigations show that increasing the electrostatic field will increase the degree of the molecular orientation, both in the constant-field regime and in the field-free regime, while the increasing of the rotational temperature of the cold molecules will greatly decrease the degree of the molecular orientation. (atomic and molecular physics)

Abundant Interaction Solutions of Sine-Gordon Equation

Directory of Open Access Journals (Sweden)

DaZhao Lü

2012-01-01

Full Text Available With the help of computer symbolic computation software (e.g., Maple, abundant interaction solutions of sine-Gordon equation are obtained by means of a constructed Wronskian form expansion method. The method is based upon the forms and structures of Wronskian solutions of sine-Gordon equation, and the functions used in the Wronskian determinants do not satisfy linear partial differential equations. Such interaction solutions are difficultly obtained via other methods. And the method can be automatically carried out in computer.

Robust cross-links in molluscan adhesive gels: testing for contributions from hydrophobic and electrostatic interactions.

Science.gov (United States)

Smith, A M; Robinson, T M; Salt, M D; Hamilton, K S; Silvia, B E; Blasiak, R

2009-02-01

The cross-linking interactions that provide cohesive strength to molluscan adhesive gels were investigated. Metal-based interactions have been shown to play an important role in the glue of the slug Arion subfuscus (Draparnaud), but other types of interactions may also contribute to the glue's strength and their role has not been investigated. This study shows that treatments that normally disrupt hydrophobic or electrostatic interactions have little to no effect on the slug glue. High salt concentrations and non-ionic detergent do not affect the solubility of the proteins in the glue or the ability of the glue proteins to stiffen gels. In contrast, metal chelation markedly disrupts the gel. Experiments with gel filtration chromatography identify a 40 kDa protein that is a central component of the cross-links in the glue. This 40 kDa protein forms robust macromolecular aggregations that are stable even in the presence of high concentrations of salt, non-ionic detergent, urea or metal chelators. Metal chelation during glue secretion, however, may block some of these cross-links. Such robust, non-specific interactions in an aqueous environment are highly unusual for hydrogels and reflect an intriguing cross-linking mechanism.

Parsing of the free energy of aromatic-aromatic stacking interactions in solution

Energy Technology Data Exchange (ETDEWEB)

Kostjukov, Viktor V.; Khomytova, Nina M. [Department of Physics, Sevastopol National Technical University, Sevastopol 99053, Crimea (Ukraine); Hernandez Santiago, Adrian A.; Tavera, Anna-Maria Cervantes; Alvarado, Julieta Salas [Faculty of Chemical Sciences, Autonomous University of Puebla, Puebla (Mexico); Evstigneev, Maxim P., E-mail: max_evstigneev@mail.ru [Department of Physics, Sevastopol National Technical University, Sevastopol 99053, Crimea (Ukraine)

2011-10-15

Graphical abstract: Highlights: > A protocol for decomposition of the free energy of aromatic stacking is developed. > The factors stabilizing/destabilizing stacking of aromatic molecules are defined. > Hydrophobic contribution is found to be dominant. - Abstract: We report an analysis of the energetics of aromatic-aromatic stacking interactions for 39 non-covalent reactions of self- and hetero-association of 12 aromatic molecules with different structures and charge states. A protocol for computation of the contributions to the total energy from various energetic terms has been developed and the results are consistent with experiment in 92% of all the systems studied. It is found that the contributions from hydrogen bonds and entropic factors are always unfavorable, whereas contributions from van-der-Waals, electrostatic and/or hydrophobic effects may lead to stabilizing or destabilizing factors depending on the system studied. The analysis carried out in this work provides an answer to the questions 'What forces stabilize/destabilize the stacking of aromatic molecules in aqueous-salt solution and what are their relative importance?'

Parsing of the free energy of aromatic-aromatic stacking interactions in solution

International Nuclear Information System (INIS)

Kostjukov, Viktor V.; Khomytova, Nina M.; Hernandez Santiago, Adrian A.; Tavera, Anna-Maria Cervantes; Alvarado, Julieta Salas; Evstigneev, Maxim P.

2011-01-01

Graphical abstract: Highlights: → A protocol for decomposition of the free energy of aromatic stacking is developed. → The factors stabilizing/destabilizing stacking of aromatic molecules are defined. → Hydrophobic contribution is found to be dominant. - Abstract: We report an analysis of the energetics of aromatic-aromatic stacking interactions for 39 non-covalent reactions of self- and hetero-association of 12 aromatic molecules with different structures and charge states. A protocol for computation of the contributions to the total energy from various energetic terms has been developed and the results are consistent with experiment in 92% of all the systems studied. It is found that the contributions from hydrogen bonds and entropic factors are always unfavorable, whereas contributions from van-der-Waals, electrostatic and/or hydrophobic effects may lead to stabilizing or destabilizing factors depending on the system studied. The analysis carried out in this work provides an answer to the questions 'What forces stabilize/destabilize the stacking of aromatic molecules in aqueous-salt solution and what are their relative importance?'

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

Science.gov (United States)

Thacker, Joseph C R; Popelier, Paul L A

2018-02-08

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

Combining crystallographic information and an aspherical-atom data bank in the evaluation of the electrostatic interaction energy in an enzyme–substrate complex: influenza neuraminidase inhibition

Energy Technology Data Exchange (ETDEWEB)

Dominiak, Paulina M., E-mail: pdomin@chem.uw.edu.pl [Department of Chemistry, State University of New York at Buffalo, NY 14260 (United States); Department of Chemistry, University of Warsaw, ul. Pasteura 1, 02-093 Warszawa (Poland); Volkov, Anatoliy; Dominiak, Adam P. [Department of Chemistry, State University of New York at Buffalo, NY 14260 (United States); Jarzembska, Katarzyna N. [Department of Chemistry, University of Warsaw, ul. Pasteura 1, 02-093 Warszawa (Poland); Coppens, Philip, E-mail: pdomin@chem.uw.edu.pl [Department of Chemistry, State University of New York at Buffalo, NY 14260 (United States)

2009-05-01

The electrostatic component of the enzyme/inhibitor interaction of a wide range influenza neuraminidases and inhibitors has been analyzed using transferable aspherical-atom densities from a recently compiled databank. Results are subdivided into the contributions of individual active-site residues and different functional groups of the inhibitors, and the effect of the Arg292→Lys mutation is considered. Although electrostatic interactions contribute only a part of the interaction energies between macromolecules, unlike dispersion forces they are highly directional and therefore dominate the nature of molecular packing in crystals and in biological complexes and contribute significantly to differences in inhibition strength among related enzyme inhibitors. In the reported study, a wide range of complexes of influenza neuraminidases with inhibitor molecules (sialic acid derivatives and others) have been analyzed using charge densities from a transferable aspherical-atom data bank. The strongest interactions of the residues are with the acidic group at the C2 position of the inhibitor (∼−300 kJ mol{sup −1} for —COO{sup −} in non-aromatic inhibitors, ∼−120–210 kJ mol{sup −1} for —COO{sup −} in aromatic inhibitors and ∼−450 kJ mol{sup −1} for —PO{sub 3}{sup 2−}) and with the amino and guanidine groups at C4 (∼−250 kJ mol{sup −1}). Other groups contribute less than ∼100 kJ mol{sup −1}. Residues Glu119, Asp151, Glu227, Glu276 and Arg371 show the largest variation in electrostatic energies of interaction with different groups of inhibitors, which points to their important role in the inhibitor recognition. The Arg292→Lys mutation reduces the electrostatic interactions of the enzyme with the acidic group at C2 for all inhibitors that have been studied (SIA, DAN, 4AM, ZMR, G20, G28, G39 and BCZ), but enhances the interactions with the glycerol group at C6 for inhibitors that contain it. This is in agreement with the lower level

Pattern Formation in Langmuir Monolayers Due to Long-Range Electrostatic Interactions

Science.gov (United States)

Fischer, Thomas M.; Lösche, Mathias

A distinctive characteristic of Langmuir monolayers that bears important consequences for the physics of structure formation within membranes is the uniaxial orientation of the constituent dipolar molecules, brought about by the symmetry break which is induced by the surface of the aqueous substrate. The association of oriented molecular dipoles with the interface leads to the formation of image dipoles within the polarizeable medium - the subphase - such that the effective dipole orientation of every of the individual molecules is strictly normal to the surface, even within molecularly disordered phases. As a result, dipole-dipole repulsions play an eminently important role for the molecular interactions within the system - independent of the state of phase (while the dipole area density does of course depend on the state of phase) - and control the morphogenesis of the phase boundaries in their interplay with the one-dimensional (1D) line tension between coexisting phases. The physics of these phenomena is only now being explored and is particularly exciting for systems within a three-phase coexistence region where complete or partial wetting, as well as dewetting between the coexisting phases may be experimentally observed by applying fluorescence microscopy to the monolayer films. It is revealed that the wetting behavior depends sensitively on the details of the electrostatic interactions, in that the apparent contact angles observed at three-phase contact points depends on the sizes of the coexisting phases. This is in sharp contrast to the physics of wetting in conventional 3D systems where the contact angle is a materials property, independent of the local details. In 3D systems, this leads to Youngs equation - which has been established more than two centuries ago. We report recent progress in the understanding of this unusual and rather unexpected behavior of a quasi-2D system by reviewing recent experimental results from optical microscopy on equilibrium

Ionic fluids with r-6 pair interactions have power-law electrostatic screening

International Nuclear Information System (INIS)

Kjellander, Roland; Forsberg, Bjoern

2005-01-01

The decay behaviour of radial distribution functions for large distances r is investigated for classical Coulomb fluids where the ions interact with an r -6 potential (e.g. a dispersion interaction) in addition to the Coulombic and the short-range repulsive potentials (e.g. a hard core). The pair distributions and the density-density (NN), charge-density (QN) and charge-charge (QQ) correlation functions are investigated analytically and by Monte Carlo simulations. It is found that the NN correlation function ultimately decays like r -6 for large r, just as it does for fluids of electroneutral particles interacting with an r -6 potential. The prefactor is proportional to the squared compressibility in both cases. The QN correlations decay in general like r -8 and the QQ correlations like r -10 in the ionic fluid. The average charge density around an ion decays generally like r -8 and the average electrostatic potential like r -6 . This behaviour is in stark contrast to the decay behaviour for classical Coulomb fluids in the absence of the r -6 potential, where all these functions decay exponentially for large r. The power-law decays are, however, the same as for quantum Coulomb fluids. This indicates that the inclusion of the dispersion interaction as an effective r -6 interaction potential in classical systems yields the same decay behaviour for the pair correlations as in quantum ionic systems. An exceptional case is the completely symmetric binary electrolyte for which only the NN correlation has a power-law decay but not the QQ correlations. These features are shown by an analysis of the bridge function

Electrostatics of aquaporin and aquaglyceroporin channels correlates with their transport selectivity

Science.gov (United States)

Oliva, Romina; Calamita, Giuseppe; Thornton, Janet M.; Pellegrini-Calace, Marialuisa

2010-01-01

Aquaporins are homotetrameric channel proteins, which allow the diffusion of water and small solutes across biological membranes. According to their transport function, aquaporins can be divided into “orthodox aquaporins”, which allow the flux of water molecules only, and “aquaglyceroporins”, which facilitate the diffusion of glycerol and other small solutes in addition to water. The contribution of individual residues in the pore to the selectivity of orthodox aquaporins and aquaglyceroporins is not yet fully understood. To gain insights into aquaporin selectivity, we focused on the sequence variation and electrostatics of their channels. The continuum Poisson-Boltzmann electrostatic potential along the channel was calculated and compared for ten three-dimensional-structures which are representatives of different aquaporin subfamilies, and a panel of functionally characterized mutants, for which high-accuracy three-dimensional-models could be derived. Interestingly, specific electrostatic profiles associated with the main selectivity to water or glycerol could be identified. In particular: (i) orthodox aquaporins showed a distinctive electrostatic potential maximum at the periplasmic side of the channel around the aromatic/Arg (ar/R) constriction site; (ii) aquaporin-0 (AQP0), a mammalian aquaporin with considerably low water permeability, had an additional deep minimum at the cytoplasmic side; (iii) aquaglyceroporins showed a rather flat potential all along the channel; and (iv) the bifunctional protozoan PfAQP had an unusual all negative profile. Evaluation of electrostatics of the mutants, along with a thorough sequence analysis of the aquaporin pore-lining residues, illuminated the contribution of specific residues to the electrostatics of the channels and possibly to their selectivity. PMID:20147624

Electrostatic atomization emdash Experiment, theory and industrial applications

International Nuclear Information System (INIS)

Okuda, H.; Kelly, A.J.

1996-01-01

Experimental and theoretical research has been initiated at the Princeton Plasma Physics Laboratory on the electrostatic atomization process in collaboration with Charged Injection Corporation. The goal of this collaboration is to set up a comprehensive research and development program on the electrostatic atomization at the Princeton Plasma Physics Laboratory so that both institutions can benefit from the collaboration. Experimental, theoretical and numerical simulation approaches are used for this purpose. An experiment consisting of a capillary sprayer combined with a quadrupole mass filter and a charge detector was installed at the Electrostatic Atomization Laboratory to study fundamental properties of the charged droplets such as the distribution of charges with respect to the droplet radius. In addition, a numerical simulation model is used to study interaction of beam electrons with atmospheric pressure water vapor, supporting an effort to develop an electrostatic water mist fire-fighting nozzle. copyright 1996 American Institute of Physics

Structure of DNA toroids and electrostatic attraction of DNA duplexes

International Nuclear Information System (INIS)

Cherstvy, A G

2005-01-01

DNA-DNA electrostatic attraction is considered as the driving force for the formation of DNA toroids in the presence of DNA condensing cations. This attraction comes from the DNA helical charge distribution and favours hexagonal toroidal cross-sections. The latter is in agreement with recent cryo-electron microscopy studies on DNA condensed with cobalt hexammine. We treat the DNA-DNA interactions within the modern theory of electrostatic interaction between helical macromolecules. The size and thickness of the toroids is calculated within a simple model; other models of stability of DNA toroids are discussed and compared

Collapse of Electrostatic Waves in Magnetoplasmas

DEFF Research Database (Denmark)

Shukla, P. K.; Yu, M. Y.; Juul Rasmussen, Jens

1984-01-01

The two-fluid model is employed to investigate the collapse of electrostatic waves in magnetized plasmas. It is found that nonlinear interaction of ion cyclotron, upper-, and lower-hybrid waves with adiabatic particle motion along the external magnetic field can cause wave-field collapse....

Wall Climbing Robot Using Electrostatic Adhesion Force Generated by Flexible Interdigital Electrodes

Directory of Open Access Journals (Sweden)

Rong Liu

2013-01-01

Full Text Available Electrostatic adhesion technology has broad application prospects on wall climbing robots because of its unique characteristics compared with other types of adhesion technologies. A double tracked wall climbing robot based on electrostatic adhesion technology is presented including electrode panel design, mechanical structure design, power supply system design and control system design. A theoretical adhesion model was established and the electrostatic potential and field were expressed by series expansions in terms of solutions of the Laplace function. Based on this model, the electrostatic adhesion force was calculated using the Maxwell stress tensor formulation. Several important factors which may influence the electrostatic adhesion force were analysed and discussed by both FEM simulation and theoretical calculation. In addition, experiments on the adhesion performance of the electrode panel and the climbing performance of the robot on various wall materials were carried out. Both the simulation and experiment results verify the feasibility of electrostatic adhesion technology being applied on wall climbing robots. The theoretical model and calculation method for the electrostatic adhesion force proposed in this paper are also justified.

Direct Determination of Chitosan–Mucin Interactions Using a Single-Molecule Strategy: Comparison to Alginate–Mucin Interactions

Directory of Open Access Journals (Sweden)

Kristin E. Haugstad

2015-01-01

Full Text Available Aqueous chitosan possesses attractive interaction capacities with various molecular groups that can be involved in hydrogen bonds and electrostatic and hydrophobic interactions. In the present paper, we report on the direct determination of chitosan–mucin molecular pair interactions at various solvent conditions as compared to alginate–mucin interactions. Two chitosans of high molecular weight with different degrees of acetylation—thus possessing different solubility profiles in aqueous solution as a function of pH and two alginates with different fractions of α-guluronic acid were employed. The interaction properties were determined through a direct unbinding assay at the single-molecular pair level using an atomic force microscope. When probed against immobilized mucin, both chitosans and alginates revealed unbinding profiles characteristic of localized interactions along the polymers. The interaction capacities and estimated parameters of the energy landscapes of the pairwise chitosan–mucin and alginate–mucin interactions are discussed in view of possible contributions from various fundamental forces. Signatures arising both from an electrostatic mechanism and hydrophobic interaction are identified in the chitosan–mucin interaction properties. The molecular nature of the observed chitosan–mucin and alginate–mucin interactions indicates that force spectroscopy provides fundamental insights that can be useful in understanding the surface binding properties of other potentially mucoadhesive polymers.

Electrostatics of electron-hole interactions in van der Waals heterostructures

Science.gov (United States)

Cavalcante, L. S. R.; Chaves, A.; Van Duppen, B.; Peeters, F. M.; Reichman, D. R.

2018-03-01

The role of dielectric screening of electron-hole interaction in van der Waals heterostructures is theoretically investigated. A comparison between models available in the literature for describing these interactions is made and the limitations of these approaches are discussed. A simple numerical solution of Poisson's equation for a stack of dielectric slabs based on a transfer matrix method is developed, enabling the calculation of the electron-hole interaction potential at very low computational cost and with reasonable accuracy. Using different potential models, direct and indirect exciton binding energies in these systems are calculated within Wannier-Mott theory, and a comparison of theoretical results with recent experiments on excitons in two-dimensional materials is discussed.

Electrostatic ion thrusters - towards predictive modeling

Energy Technology Data Exchange (ETDEWEB)

Kalentev, O.; Matyash, K.; Duras, J.; Lueskow, K.F.; Schneider, R. [Ernst-Moritz-Arndt Universitaet Greifswald, D-17489 (Germany); Koch, N. [Technische Hochschule Nuernberg Georg Simon Ohm, Kesslerplatz 12, D-90489 Nuernberg (Germany); Schirra, M. [Thales Electronic Systems GmbH, Soeflinger Strasse 100, D-89077 Ulm (Germany)

2014-02-15

The development of electrostatic ion thrusters so far has mainly been based on empirical and qualitative know-how, and on evolutionary iteration steps. This resulted in considerable effort regarding prototype design, construction and testing and therefore in significant development and qualification costs and high time demands. For future developments it is anticipated to implement simulation tools which allow for quantitative prediction of ion thruster performance, long-term behavior and space craft interaction prior to hardware design and construction. Based on integrated numerical models combining self-consistent kinetic plasma models with plasma-wall interaction modules a new quality in the description of electrostatic thrusters can be reached. These open the perspective for predictive modeling in this field. This paper reviews the application of a set of predictive numerical modeling tools on an ion thruster model of the HEMP-T (High Efficiency Multi-stage Plasma Thruster) type patented by Thales Electron Devices GmbH. (copyright 2014 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Modification of equivalent charge method for the Roben three-dimensional problem in electrostatics

International Nuclear Information System (INIS)

Barsukov, A.B.; Surenskij, A.V.

1989-01-01

The approach of the Roben problem solution for the calculation of the potential of intermediate electrode of accelerating structure with HFQ focusing is considered. The solution is constructed on the basis of variational formulation of the equivalent charge method, where electrostatic problem is reduced to equations of root-mean-square residuals on the system conductors. The technique presented permits to solve efficiently the three-dimensional problems of electrostatics for rather complicated from geometrical viewpoint systems of electrodes. Processing time is comparable with methods of integral equations. 5 refs.; 2 figs

Compact electrostatic comb actuator

Science.gov (United States)

Rodgers, M. Steven; Burg, Michael S.; Jensen, Brian D.; Miller, Samuel L.; Barnes, Stephen M.

2000-01-01

A compact electrostatic comb actuator is disclosed for microelectromechanical (MEM) applications. The actuator is based upon a plurality of meshed electrostatic combs, some of which are stationary and others of which are moveable. One or more restoring springs are fabricated within an outline of the electrostatic combs (i.e. superposed with the moveable electrostatic combs) to considerably reduce the space required for the actuator. Additionally, a truss structure is provided to support the moveable electrostatic combs and prevent bending or distortion of these combs due to unbalanced electrostatic forces or external loading. The truss structure formed about the moveable electrostatic combs allows the spacing between the interdigitated fingers of the combs to be reduced to about one micron or less, thereby substantially increasing the number of active fingers which can be provided in a given area. Finally, electrostatic shields can be used in the actuator to substantially reduce unwanted electrostatic fields to further improve performance of the device. As a result, the compact electrostatic comb actuator of the present invention occupies only a fraction of the space required for conventional electrostatic comb actuators, while providing a substantial increase in the available drive force (up to one-hundred times).

Cantilever contribution to the total electrostatic force measured with the atomic force microscope

International Nuclear Information System (INIS)

Guriyanova, Svetlana; Golovko, Dmytro S; Bonaccurso, Elmar

2010-01-01

The atomic force microscope (AFM) is a powerful tool for surface imaging at the nanometer scale and surface force measurements in the piconewton range. Among long-range surface forces, the electrostatic forces play a predominant role. They originate if the electric potentials of the substrate and of the tip of the AFM cantilever are different. A quantitative interpretation of the AFM signal is often difficult because it depends in a complicated fashion on the cantilever–tip–surface geometry. Since the electrostatic interaction is a long-range interaction, the cantilever, which is many microns from the surface, contributes to the total electrostatic force along with the tip. Here we present results of the electrostatic interaction between a conducting flat surface and horizontal or tilted cantilevers, with and without tips, at various distances from the surface. As addressed in a previous work, we show that the contribution of the cantilever to the overall force cannot be neglected. Based on a predictive model and on 3D confocal measurements, we discuss the influence of the tilting angle of the cantilever

Effect of electrostatic interaction between fluoxetine and lipid membranes on the partitioning of fluoxetine investigated using second derivative spectrophotometry and FTIR.

Science.gov (United States)

Do, Tien T T; Dao, Uyen P N; Bui, Huong T; Nguyen, Trang T

2017-10-01

The interaction between a drug molecule and lipid bilayers is highly important regarding the pharmaceutical activity of the drug. In this study, the interaction of fluoxetine, a well-known selective serotonin reuptake inhibitor antidepressant and lipid bilayers composed of 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-rac-glycerol) (DPPG) and 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) was studied from the aspect of electrostatics using second derivative spectrophotometry and Fourier transform infrared spectroscopy (FTIR) in order to provide insights into the drug behavior. Changing pH from 7.4 to 9.5 to increases the neutral state of fluoxetine, the partitioning of fluoxetine into the zwitterionic DPPC large unilamellar vesicles (LUVs) was increased whereas it was reduced into the negatively charged DPPG LUVs. Fluoxetine was found to exhibit a disordering effect on the acyl chains of DPPC and DPPG bilayers upon its partitioning. In addition, increasing concentration of NaCl lessened the binding of fluoxetine into DPPG bilayers due to the reduction in electrostatic attraction between positively charged fluoxetine and negatively charged DPPG LUVs. In addition, the FTIR study revealed that increasing the NaCl concentration could trigger the shift to higher frequency of the CH 2 stretching as well as the notable blue shift in the PO 2 - regions of DPPG, indicating that fluoxetine had deeper penetration into DPPG LUVs. The differences in the NaCl concentration showed a negligible effect on the incorporation of fluoxetine into the zwitterionic DPPC LUVs. In summary, the electrostatic interaction plays an important role on the partitioning of a cationic amphiphilic SSIR drug into the lipid bilayers and the drug partitioning induces the lipids' conformational change. These imply a possible influence on the drug pharmacology. Copyright © 2017 Elsevier B.V. All rights reserved.

Research and simulation of intense pulsed beam transfer in electrostatic accelerate tube

International Nuclear Information System (INIS)

Li Chaolong; Shi Haiquan; Lu Jianqin

2012-01-01

To study intense pulsed beam transfer in electrostatic accelerate tube, the matrix method was applied to analyze the transport matrixes in electrostatic accelerate tube of non-intense pulsed beam and intense pulsed beam, and a computer code was written for the intense pulsed beam transporting in electrostatic accelerate tube. Optimization techniques were used to attain the given optical conditions and iteration procedures were adopted to compute intense pulsed beam for obtaining self-consistent solutions in this computer code. The calculations were carried out by using ACCT, TRACE-3D and TRANSPORT for different beam currents, respectively. The simulation results show that improvement of the accelerating voltage ratio can enhance focusing power of electrostatic accelerate tube, reduce beam loss and increase the transferring efficiency. (authors)

Optics elements for modeling electrostatic lenses and accelerator components: III. Electrostatic deflectors

International Nuclear Information System (INIS)

Brown, T.A.; Gillespie, G.H.

2000-01-01

Ion-beam optics models for simulating electrostatic prisms (deflectors) of different geometries have been developed for the envelope (matrix) computer code TRACE 3-D as a part of the development of a suite of electrostatic beamline element models which includes lenses, acceleration columns, quadrupoles and prisms. The models for electrostatic prisms are described in this paper. The electrostatic prism model options allow the first-order modeling of cylindrical, spherical and toroidal electrostatic deflectors. The application of these models in the development of ion-beam transport systems is illustrated through the modeling of a spherical electrostatic analyzer as a component of the new low-energy beamline at the Center for Accelerator Mass Spectrometry. Although initial tests following installation of the new beamline showed that the new spherical electrostatic analyzer was not behaving as predicted by these first-order models, operational conditions were found under which the analyzer now works properly as a double-focusing spherical electrostatic prism

Tight ceramic UF membrane as RO pre-treatment: the role of electrostatic interactions on phosphate rejection.

Science.gov (United States)

Shang, Ran; Verliefde, Arne R D; Hu, Jingyi; Zeng, Zheyi; Lu, Jie; Kemperman, Antoine J B; Deng, Huiping; Nijmeijer, Kitty; Heijman, Sebastiaan G J; Rietveld, Luuk C

2014-01-01

Phosphate limitation has been reported as an effective approach to inhibit biofouling in reverse osmosis (RO) systems for water purification. The rejection of dissolved phosphate by negatively charged TiO2 tight ultrafiltration (UF) membranes (1 kDa and 3 kDa) was observed. These membranes can potentially be adopted as an effective process for RO pre-treatment in order to constrain biofouling by phosphate limitation. This paper focuses on electrostatic interactions during tight UF filtration. Despite the larger pore size, the 3 kDa ceramic membrane exhibited greater phosphate rejection than the 1 kDa membrane, because the 3 kDa membrane has a greater negative surface charge and thus greater electrostatic repulsion against phosphate. The increase of pH from 6 to 8.5 led to a substantial increase in phosphate rejection by both membranes due to increased electrostatic repulsion. At pH 8.5, the maximum phosphate rejections achieved by the 1 kDa and 3 kDa membrane were 75% and 86%, respectively. A Debye ratio (ratio of the Debye length to the pore radius) is introduced in order to evaluate double layer overlapping in tight UF membranes. Threshold Debye ratios were determined as 2 and 1 for the 1 kDa and 3 kDa membranes, respectively. A Debye ratio below the threshold Debye ratio leads to dramatically decreased phosphate rejection by tight UF membranes. The phosphate rejection by the tight UF, in combination with chemical phosphate removal by coagulation, might accomplish phosphate-limited conditions for biological growth and thus prevent biofouling in the RO systems. Copyright © 2013 Elsevier Ltd. All rights reserved.

Pitch-angle diffusion coefficients from resonant interactions with electrostatic electron cyclotron harmonic waves in planetary magnetospheres

Directory of Open Access Journals (Sweden)

A. K. Tripathi

2011-02-01

Full Text Available Pitch-angle diffusion coefficients have been calculated for resonant interaction with electrostatic electron cyclotron harmonic (ECH waves in the magnetospheres of Earth, Jupiter, Saturn, Uranus and Neptune. Calculations have been performed at two radial distances of each planet. It is found that observed wave electric field amplitudes in the magnetospheres of Earth and Jupiter are sufficient to put electrons on strong diffusion in the energy range of less than 100 eV. However, for Saturn, Uranus and Neptune, the observed ECH wave amplitude are insufficient to put electrons on strong diffusion at any radial distance.

Optics Elements for Modeling Electrostatic Lenses and Accelerator Components: III. Electrostatic Deflectors

International Nuclear Information System (INIS)

Brown, T.A.; Gillespie, G.H.

1999-01-01

Ion-beam optics models for simulating electrostatic prisms (deflectors) of different geometries have been developed for the computer code TRACE 3-D. TRACE 3-D is an envelope (matrix) code, which includes a linear space charge model, that was originally developed to model bunched beams in magnetic transport systems and radiofrequency (RF) accelerators. Several new optical models for a number of electrostatic lenses and accelerator columns have been developed recently that allow the code to be used for modeling beamlines and accelerators with electrostatic components. The new models include a number of options for: (1) Einzel lenses, (2) accelerator columns, (3) electrostatic prisms, and (4) electrostatic quadrupoles. A prescription for setting up the initial beam appropriate to modeling 2-D (continuous) beams has also been developed. The models for electrostatic prisms are described in this paper. The electrostatic prism model options allow the modeling of cylindrical, spherical, and toroidal electrostatic deflectors. The application of these models in the development of ion-beam transport systems is illustrated through the modeling of a spherical electrostatic analyzer as a component of the new low energy beamline at CAMS

Large electrostatic accelerators

International Nuclear Information System (INIS)

Jones, C.M.

1984-01-01

The paper is divided into four parts: a discussion of the motivation for the construction of large electrostatic accelerators, a description and discussion of several large electrostatic accelerators which have been recently completed or are under construction, a description of several recent innovations which may be expected to improve the performance of large electrostatic accelerators in the future, and a description of an innovative new large electrostatic accelerator whose construction is scheduled to begin next year

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

Science.gov (United States)

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

2017-09-14

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

Porphyrin Diacid-Polyelectrolyte Assemblies: Effective Photocatalysts in Solution

Directory of Open Access Journals (Sweden)

Sabine Frühbeißer

2016-05-01

Full Text Available Developing effective and versatile photocatalytic systems is of great potential in solar energy conversion. Here we investigate the formation of supramolecular catalysts by electrostatic self-assembly in aqueous solution: Combining positively charged porphyrins with negatively charged polyelectrolytes leads to nanoscale assemblies where, next to electrostatic interactions, π–π interactions also play an important role. Porphyrin diacid-polyelectrolyte assemblies exhibit a substantially enhanced catalytic activity for the light-driven oxidation of iodide. Aggregates with the hexavalent cationic porphyrin diacids show up to 22 times higher catalytic activity than the corresponding aggregates under neutral conditions. The catalytic activity can be increased by increasing the valency of the porphyrin and by choice of the loading ratio. The structural investigation of the supramolecular catalysts took place via atomic force microscopy and small angle neutron scattering. Hence, a new facile concept for the design of efficient and tunable self-assembled photocatalysts is presented.

Electrostatic forces on grains near asteroids and comets

Directory of Open Access Journals (Sweden)

Hartzell Christine

2017-01-01

Full Text Available Dust on and near the surface of small planetary bodies (e.g. asteroids, the Moon, Mars’ moons is subject to gravity, cohesion and electrostatic forces. Due to the very low gravity on small bodies, the behavior of small dust grains is driven by non-gravitational forces. Recent work by Scheeres et al. has shown that cohesion, specifically van der Waals force, is significant for grains on asteroids. In addition to van der Waals cohesion, dust grains also experience electrostatic forces, arising from their interaction with each other (through tribocharging and the solar wind plasma (which produces both grain charging and an external electric field. Electrostatic forces influence both the interactions of grains on the surface of small bodies as well as the dynamics of grains in the plasma sheath above the surface. While tribocharging between identical dielectric grains remains poorly understood, we have recently expanded an existing charge transfer model to consider continuous size distributions of grains and are planning an experiment to test the charge predictions produced. Additionally, we will present predictions of the size of dust grains that are capable of detaching from the surface of small bodies.

Negative adsorption due to electrostatic exclusion of micelles.

Science.gov (United States)

Somasundaran, P; Ananthapadmanabhan, K P; Deo, Puspendu

2005-10-15

Interactions of surfactants with solid substrates are important in the controlling of processes such as flotation, coating, flocculation and sedimentation. These interactions usually lead to adsorption on solids, but can also result in an exclusion of the reagents with dire consequences. In this work electrostatic exclusion of negatively charged dodecylbenzene sulfonate micelles from quartz/water, Bio-Sil/water and alumina/water interfaces has been investigated as a function of pH and ionic strength. Measurable negative adsorption of these surfactants from similarly charged solid/liquid interface was observed in the micellar region. In the case of porous samples with large surface area, comparison of pore size with the micelle size is necessary to avoid any erroneous conclusions regarding the role of electrostatic exclusion in a given system. A theoretical model for the electrostatic exclusion of micelles is developed and used to calculate the adsorption of negatively charged dodecylbenzene sulfonate on negatively charged quartz (pH 7), silica (Bio-Sil A, pH 3) and alumina (pH 11) in the micellar concentration region. The micellar exclusion values calculated using the model are in excellent agreement with the experimental results.

Focus Article: Oscillatory and long-range monotonic exponential decays of electrostatic interactions in ionic liquids and other electrolytes: The significance of dielectric permittivity and renormalized charges

Science.gov (United States)

Kjellander, Roland

2018-05-01

A unified treatment of oscillatory and monotonic exponential decays of interactions in electrolytes is displayed, which highlights the role of dielectric response of the fluid in terms of renormalized (effective) dielectric permittivity and charges. An exact, but physically transparent statistical mechanical formalism is thereby used, which is presented in a systematic, pedagogical manner. Both the oscillatory and monotonic behaviors are given by an equation for the decay length of screened electrostatic interactions that is very similar to the classical expression for the Debye length. The renormalized dielectric permittivities, which have similar roles for electrolytes as the dielectric constant has for pure polar fluids, consist in general of several entities with different physical meanings. They are connected to dielectric response of the fluid on the same length scale as the decay length of the screened interactions. Only in cases where the decay length is very long, these permittivities correspond approximately to a dielectric response in the long-wavelength limit, like the dielectric constant for polar fluids. Experimentally observed long-range exponentially decaying surface forces are analyzed as well as the oscillatory forces observed for short to intermediate surface separations. Both occur in some ionic liquids and in concentrated as well as very dilute electrolyte solutions. The coexisting modes of decay are in general determined by the bulk properties of the fluid and not by the solvation of the surfaces; in the present cases, they are given by the behavior of the screened Coulomb interaction of the bulk fluid. The surface-fluid interactions influence the amplitudes and signs or phases of the different modes of the decay, but not their decay lengths and wavelengths. The similarities between some ionic liquids and very dilute electrolyte solutions as regards both the long-range monotonic and the oscillatory decays are analyzed.

Solution of 3D Singular Electrostatic Problems Using Adaptive hp-FEM

Czech Academy of Sciences Publication Activity Database

Kůs, Pavel; Šolín, Pavel; Doležel, Ivo

2008-01-01

Roč. 27, č. 4 (2008), s. 939-945 ISSN 0332-1649 R&D Projects: GA ČR GA102/05/0629; GA ČR(CZ) GA102/07/0496; GA AV ČR IAA100760702 Institutional research plan: CEZ:AV0Z20570509 Keywords : simulation * finite element analysis * electrostatics Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering Impact factor: 0.441, year: 2008

Lack of Dependence of the Sizes of the Mesoscopic Protein Clusters on Electrostatics.

Science.gov (United States)

Vorontsova, Maria A; Chan, Ho Yin; Lubchenko, Vassiliy; Vekilov, Peter G

2015-11-03

Protein-rich clusters of steady submicron size and narrow size distribution exist in protein solutions in apparent violation of the classical laws of phase equilibrium. Even though they contain a minor fraction of the total protein, evidence suggests that they may serve as essential precursors for the nucleation of ordered solids such as crystals, sickle-cell hemoglobin polymers, and amyloid fibrils. The cluster formation mechanism remains elusive. We use the highly basic protein lysozyme at nearly neutral and lower pH as a model and explore the response of the cluster population to the electrostatic forces, which govern numerous biophysical phenomena, including crystallization and fibrillization. We tune the strength of intermolecular electrostatic forces by varying the solution ionic strength I and pH and find that despite the weaker repulsion at higher I and pH, the cluster size remains constant. Cluster responses to the presence of urea and ethanol demonstrate that cluster formation is controlled by hydrophobic interactions between the peptide backbones, exposed to the solvent after partial protein unfolding that may lead to transient protein oligomers. These findings reveal that the mechanism of the mesoscopic clusters is fundamentally different from those underlying the two main classes of ordered protein solid phases, crystals and amyloid fibrils, and partial unfolding of the protein chain may play a significant role. Copyright © 2015 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Electrostatic Interactions between Elongated Monomers Drive Filamentation of Drosophila Shrub, a Metazoan ESCRT-III Protein

Directory of Open Access Journals (Sweden)

Brian J. McMillan

2016-08-01

Full Text Available The endosomal sorting complex required for transport (ESCRT is a conserved protein complex that facilitates budding and fission of membranes. It executes a key step in many cellular events, including cytokinesis and multi-vesicular body formation. The ESCRT-III protein Shrub in flies, or its homologs in yeast (Snf7 or humans (CHMP4B, is a critical polymerizing component of ESCRT-III needed to effect membrane fission. We report the structural basis for polymerization of Shrub and define a minimal region required for filament formation. The X-ray structure of the Shrub core shows that individual monomers in the lattice interact in a staggered arrangement using complementary electrostatic surfaces. Mutations that disrupt interface salt bridges interfere with Shrub polymerization and function. Despite substantial sequence divergence and differences in packing interactions, the arrangement of Shrub subunits in the polymer resembles that of Snf7 and other family homologs, suggesting that this intermolecular packing mechanism is shared among ESCRT-III proteins.

Electrostatics of a Family of Conducting Toroids

Science.gov (United States)

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…

Control of Electrostatic Interactions Between F-Actin And Genetically Modified Lysozyme in Aqueous Media

International Nuclear Information System (INIS)

Sanders, L.K.; Xian, W.; Guaqueta, C.; Strohman, M.; Vrasich, C.R.; Luijten, E.; Wong, G.C.L.

2009-01-01

The aim for deterministic control of the interactions between macroions in aqueous media has motivated widespread experimental and theoretical work. Although it has been well established that like-charged macromolecules can aggregate under the influence of oppositely charged condensing agents, the specific conditions for the stability of such aggregates can only be determined empirically. We examine these conditions, which involve an interplay of electrostatic and osmotic effects, by using a well defined model system composed of F-actin, an anionic rod-like polyelectrolyte, and lysozyme, a cationic globular protein with a charge that can be genetically modified. The structure and stability of actin-lysozyme complexes for different lysozyme charge mutants and salt concentrations are examined by using synchrotron x-ray scattering and molecular dynamics simulations. We provide evidence that supports a structural transition from columnar arrangements of F-actin held together by arrays of lysozyme at the threefold interstitial sites of the actin sublattice to marginally stable complexes in which lysozyme resides at twofold bridging sites between actin. The reduced stability arises from strongly reduced partitioning of salt between the complex and the surrounding solution. Changes in the stability of actin-lysozyme complexes are of biomedical interest because their formation has been reported to contribute to the persistence of airway infections in cystic fibrosis by sequestering antimicrobials such as lysozyme. We present x-ray microscopy results that argue for the existence of actin-lysozyme complexes in cystic fibrosis sputum and demonstrate that, for a wide range of salt conditions, charge-reduced lysozyme is not sequestered in ordered complexes while retaining its bacterial killing activity.

A Tandem-electrostatic-quadrupole for accelerator-based BNCT

International Nuclear Information System (INIS)

Kreiner, A.J.; Kwan, J.W.; Burlon, A.A.; Di Paolo, H.; Henestroza, E.; Minsky, D.M.; Valda, A.A.; Debray, M.E.; Somacal, H.

2007-01-01

A project to develop a Tandem-electrostatic-quadrupole (TESQ) accelerator for accelerator-based boron neutron capture therapy (AB-BNCT) is described. A folded Tandem, with 1.25 MV terminal voltage, combined with an electrostatic quadrupole (ESQ) chain is being proposed. The project goal is a machine capable of delivering 30 mA of 2.5 MeV protons to be used in conjunction with a neutron production target based on the 7 Li(p, n) 7 Be reaction slightly beyond its resonance at 2.25 MeV. This machine is conceptually shown to be capable of accelerating a 30 mA proton beam to 2.5 MeV. These are the specifications needed to produce sufficiently intense and clean epithermal neutron beams, based on the 7 Li(p, n) 7 Be reaction, to perform BNCT treatment for deep-seated tumors in less than an hour. This electrostatic machine is the technologically simplest and cheapest solution for optimized AB-BNCT

Electrostatics in Chemistry

Indian Academy of Sciences (India)

Electrostatics in Chemistry. 3. Molecular Electrostatic Potential: Visualization and Topography. Shridhar R Gadre and Pravin K Bhadane. 1 1. Basic Principles, Resona- nce, Vol.4, No.2, 11-19, 1999. 2. Electrostatic Potentials of. Atoms, Ions and Molecules,. Resonance, Vol.4, No.5, 40-51,. 1999. Topographical features of the ...

Histidine in Continuum Electrostatics Protonation State Calculations

Science.gov (United States)

Couch, Vernon; Stuchebruckhov, Alexei

2014-01-01

A modification to the standard continuum electrostatics approach to calculate protein pKas which allows for the decoupling of histidine tautomers within a two state model is presented. Histidine with four intrinsically coupled protonation states cannot be easily incorporated into a two state formalism because the interaction between the two protonatable sites of the imidazole ring is not purely electrostatic. The presented treatment, based on a single approximation of the interrelation between histidine’s charge states, allows for a natural separation of the two protonatable sites associated with the imidazole ring as well as the inclusion of all protonation states within the calculation. PMID:22072521

DNA-inspired hierarchical polymer design: electrostatics and hydrogen bonding in concert.

Science.gov (United States)

Hemp, Sean T; Long, Timothy E

2012-01-01

Nucleic acids and proteins, two of nature's biopolymers, assemble into complex structures to achieve desired biological functions and inspire the design of synthetic macromolecules containing a wide variety of noncovalent interactions including electrostatics and hydrogen bonding. Researchers have incorporated DNA nucleobases into a wide variety of synthetic monomers/polymers achieving stimuli-responsive materials, supramolecular assemblies, and well-controlled macromolecules. Recently, scientists utilized both electrostatics and complementary hydrogen bonding to orthogonally functionalize a polymer backbone through supramolecular assembly. Diverse macromolecules with noncovalent interactions will create materials with properties necessary for biomedical applications. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Solute-matrix and Solute-Solute Interactions during Supercritical Fluid Extraction of Sea Buckthorn Leaves

Czech Academy of Sciences Publication Activity Database

Sajfrtová, Marie; Sovová, Helena

2012-01-01

Roč. 42, SI (2012), s. 1682-1691 E-ISSN 1877-7058. [International Congress of Chemical and Process Engineering CHISA 2012 and 15th Conference PRES 2012 /20./. Prague, 25.08.2012-29.08.2012] R&D Projects: GA TA ČR TA01010578 Institutional support: RVO:67985858 Keywords : supercritical fluid extraction * sea buckthom leaves * solute-solute interaction Subject RIV: CI - Industrial Chemistry, Chemical Engineering

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

Science.gov (United States)

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.

Role of Subunit Exchange and Electrostatic Interactions on the Chaperone Activity of Mycobacterium leprae HSP18

Science.gov (United States)

Nandi, Sandip Kumar; Panda, Alok Kumar; Chakraborty, Ayon; Ray, Sougata Sinha; Biswas, Ashis

2015-01-01

Mycobacterium leprae HSP18, a major immunodominant antigen of M. leprae pathogen, is a small heat shock protein. Previously, we reported that HSP18 is a molecular chaperone that prevents aggregation of different chemically and thermally stressed client proteins and assists refolding of denatured enzyme at normal temperature. We also demonstrated that it can efficiently prevent the thermal killing of E. coli at higher temperature. However, molecular mechanism behind the chaperone function of HSP18 is still unclear. Therefore, we studied the structure and chaperone function of HSP18 at normal temperature (25°C) as well as at higher temperatures (31–43°C). Our study revealed that the chaperone function of HSP18 is enhanced significantly with increasing temperature. Far- and near-UV CD experiments suggested that its secondary and tertiary structure remain intact in this temperature range (25–43°C). Besides, temperature has no effect on the static oligomeric size of this protein. Subunit exchange study demonstrated that subunits of HSP18 exchange at 25°C with a rate constant of 0.018 min-1. Both rate of subunit exchange and chaperone activity of HSP18 is found to increase with rise in temperature. However, the surface hydrophobicity of HSP18 decreases markedly upon heating and has no correlation with its chaperone function in this temperature range. Furthermore, we observed that HSP18 exhibits diminished chaperone function in the presence of NaCl at 25°C. At elevated temperatures, weakening of interactions between HSP18 and stressed client proteins in the presence of NaCl results in greater reduction of its chaperone function. The oligomeric size, rate of subunit exchange and structural stability of HSP18 were also found to decrease when electrostatic interactions were weakened. These results clearly indicated that subunit exchange and electrostatic interactions play a major role in the chaperone function of HSP18. PMID:26098662

Role of Subunit Exchange and Electrostatic Interactions on the Chaperone Activity of Mycobacterium leprae HSP18.

Science.gov (United States)

Nandi, Sandip Kumar; Panda, Alok Kumar; Chakraborty, Ayon; Sinha Ray, Sougata; Biswas, Ashis

2015-01-01

Mycobacterium leprae HSP18, a major immunodominant antigen of M. leprae pathogen, is a small heat shock protein. Previously, we reported that HSP18 is a molecular chaperone that prevents aggregation of different chemically and thermally stressed client proteins and assists refolding of denatured enzyme at normal temperature. We also demonstrated that it can efficiently prevent the thermal killing of E. coli at higher temperature. However, molecular mechanism behind the chaperone function of HSP18 is still unclear. Therefore, we studied the structure and chaperone function of HSP18 at normal temperature (25°C) as well as at higher temperatures (31-43°C). Our study revealed that the chaperone function of HSP18 is enhanced significantly with increasing temperature. Far- and near-UV CD experiments suggested that its secondary and tertiary structure remain intact in this temperature range (25-43°C). Besides, temperature has no effect on the static oligomeric size of this protein. Subunit exchange study demonstrated that subunits of HSP18 exchange at 25°C with a rate constant of 0.018 min(-1). Both rate of subunit exchange and chaperone activity of HSP18 is found to increase with rise in temperature. However, the surface hydrophobicity of HSP18 decreases markedly upon heating and has no correlation with its chaperone function in this temperature range. Furthermore, we observed that HSP18 exhibits diminished chaperone function in the presence of NaCl at 25°C. At elevated temperatures, weakening of interactions between HSP18 and stressed client proteins in the presence of NaCl results in greater reduction of its chaperone function. The oligomeric size, rate of subunit exchange and structural stability of HSP18 were also found to decrease when electrostatic interactions were weakened. These results clearly indicated that subunit exchange and electrostatic interactions play a major role in the chaperone function of HSP18.

Computer simulations for intense continuous beam transport in electrostatic lens systems

International Nuclear Information System (INIS)

Zhao Xiaosong; Lv Jianqin

2008-01-01

A code LEADS based on the Lie algebraic analysis for the continuous beam dynamics with space charge effect in beam transport has been developed. The program is used for the simulations of axial-symmetric and unsymmetrical intense continuous beam in the channels including drift spaces, electrostatic lenses and DC electrostatic accelerating tubes. In order to get the accuracy required, all elements are divided into many small segments, and the electric field in the segments is regarded as uniform field, and the dividing points are treated as thin lenses. Iteration procedures are adopted in the program to obtain self-consistent solutions. The code can be used in the designs of low energy beam transport systems, electrostatic accelerators and ion implantation machines. (authors)

Coulombic interactions during advection-dominated transport of ions in porous media

DEFF Research Database (Denmark)

Muniruzzaman, Muhammad; Stolze, Lucien; Rolle, Massimo

2017-01-01

bench-scale experiments and numerical simulations. The investigation aims at quantifying the key role of small-scale electrostatic interactions in flow-through systems, especially when advection is the dominant mass-transfer process. Considering dilute solutions of strong electrolytes (e.g., MgCl2......Solute transport of charged species in porous media is significantly affected by the electrochemical migration term resulting from the charge-induced interactions among dissolved ions and with solid surfaces. Therefore, the characterization of such Coulombic interactions and their effect...... on multicomponent ionic transport is of critical importance for assessing the fate of charged solutes in porous media. In this work we present a detailed investigation of the electrochemical effects during conservative multicomponent ionic transport in homogeneous and heterogeneous domains by means of laboratory...

MPBEC, a Matlab Program for Biomolecular Electrostatic Calculations.

Science.gov (United States)

Vergara-Perez, Sandra; Marucho, Marcelo

2016-01-01

One of the most used and efficient approaches to compute electrostatic properties of biological systems is to numerically solve the Poisson-Boltzmann (PB) equation. There are several software packages available that solve the PB equation for molecules in aqueous electrolyte solutions. Most of these software packages are useful for scientists with specialized training and expertise in computational biophysics. However, the user is usually required to manually take several important choices, depending on the complexity of the biological system, to successfully obtain the numerical solution of the PB equation. This may become an obstacle for researchers, experimentalists, even students with no special training in computational methodologies. Aiming to overcome this limitation, in this article we present MPBEC, a free, cross-platform, open-source software that provides non-experts in the field an easy and efficient way to perform biomolecular electrostatic calculations on single processor computers. MPBEC is a Matlab script based on the Adaptative Poisson Boltzmann Solver, one of the most popular approaches used to solve the PB equation. MPBEC does not require any user programming, text editing or extensive statistical skills, and comes with detailed user-guide documentation. As a unique feature, MPBEC includes a useful graphical user interface (GUI) application which helps and guides users to configure and setup the optimal parameters and approximations to successfully perform the required biomolecular electrostatic calculations. The GUI also incorporates visualization tools to facilitate users pre- and post- analysis of structural and electrical properties of biomolecules.

MPBEC, a Matlab Program for Biomolecular Electrostatic Calculations

Science.gov (United States)

Vergara-Perez, Sandra; Marucho, Marcelo

2016-01-01

One of the most used and efficient approaches to compute electrostatic properties of biological systems is to numerically solve the Poisson-Boltzmann (PB) equation. There are several software packages available that solve the PB equation for molecules in aqueous electrolyte solutions. Most of these software packages are useful for scientists with specialized training and expertise in computational biophysics. However, the user is usually required to manually take several important choices, depending on the complexity of the biological system, to successfully obtain the numerical solution of the PB equation. This may become an obstacle for researchers, experimentalists, even students with no special training in computational methodologies. Aiming to overcome this limitation, in this article we present MPBEC, a free, cross-platform, open-source software that provides non-experts in the field an easy and efficient way to perform biomolecular electrostatic calculations on single processor computers. MPBEC is a Matlab script based on the Adaptative Poisson-Boltzmann Solver, one of the most popular approaches used to solve the PB equation. MPBEC does not require any user programming, text editing or extensive statistical skills, and comes with detailed user-guide documentation. As a unique feature, MPBEC includes a useful graphical user interface (GUI) application which helps and guides users to configure and setup the optimal parameters and approximations to successfully perform the required biomolecular electrostatic calculations. The GUI also incorporates visualization tools to facilitate users pre- and post-analysis of structural and electrical properties of biomolecules.

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

Science.gov (United States)

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.

Structural and electrostatic regularities in interactions of homeodomains with operator DNA

International Nuclear Information System (INIS)

Chirgadze, Yu.N.; Ivanov, V.V.; Polozov, R.V.; Zheltukhin, E.I.; Sivozhelezov, V.S.

2008-01-01

Interfaces of five DNA-homeodomain complexes, selected by similarity of structures and patterns of contacting residues, were compared. The long-range stage of the recognition process was characterized by electrostatic potentials about 5 Angstroem away from molecular surfaces of both protein and DNA. For proteins, clear positive potential is displayed only at the side contacting DNA, while grooves of DNA display a strong negative potential. Thus, one functional role of electrostatics is guiding the protein into the DNA major groove. At the close-range stage, neutralization of the phosphate charges by positively charged residues is necessary for decreasing the strong electrostatic potential of DNA, allowing nucleotide bases to participate in formation of protein-DNA atomic contacts in the interface. The protein's recognizing α-helix was shown to form both invariant and variable contacts with DNA by means of the certain specific side groups, with water molecules participating in some of the contacts. The invariant contacts included the highly specific Asn-Ade hydrogen bonds, nonpolar contacts of hydrophobic amino acids serving as barriers for fixing the protein on DNA, and interface water molecule cluster providing local mobility necessary for the dissociation of the protein-DNA complex. One of the water molecules is invariant and located at the center of the interface. Invariant contacts of the proteins are mostly formed with the TAAT motive of promoter DNA's forward strand. They distinguish the homeodomain family from other DNA-binding proteins. Variable contacts are formed with the reverse strand and are responsible for the binding specificity within the homeodomain family

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

International Nuclear Information System (INIS)

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

2014-01-01

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. - Graphical abstract: A novel graphene/polyaniline (CCG/PANI) film was prepared by layer-by-layer assembly. - Highlights: • A novel graphene/polyaniline (CCG/PANI) film was prepared by layer-by-layer assembly. • The water dispersible and negatively charged graphene (CCG) was used as building block. • CCG was achieved through partly reduced graphene oxide with carboxyl group on its surface. • CCG/PANI film kept electroactivity in

Aqueous solutions/nuclear glasses interactions

International Nuclear Information System (INIS)

Delage, F.; Advocat, T.; Vernaz, E.; Crovisier, J.L.

1991-01-01

Interactions results of the borosilicate glass used in radioactive wastes confinement and aqueous solutions at various temperature and PH show that for the glass components: - the release rate evolution follows an Arrhenius law, - in acid PH, there is a selective dissolution, - in basic PH, there is a stoechiometric dissolution [fr

Opalescence in monoclonal antibody solutions and its correlation with intermolecular interactions in dilute and concentrated solutions.

Science.gov (United States)

Raut, Ashlesha S; Kalonia, Devendra S

2015-04-01

Opalescence indicates physical instability of a formulation because of the presence of aggregates or liquid-liquid phase separation in solution and has been reported for monoclonal antibody (mAb) formulations. Increased solution opalescence can be attributed to attractive protein-protein interactions (PPIs). Techniques including light scattering, AUC, or membrane osmometry are routinely employed to measure PPIs in dilute solutions, whereas opalescence is seen at relatively higher concentrations, where both long- and short-range forces contribute to overall PPIs. The mAb molecule studied here shows a unique property of high opalescence because of liquid-liquid phase separation. In this study, opalescence measurements are correlated to PPIs measured in diluted and concentrated solutions using light scattering (kD ) and high-frequency rheology (G'), respectively. Charges on the molecules were calculated using zeta potential measurements. Results indicate that high opalescence and phase separation are a result of the attractive interactions in solution; however, the presence of attractive interactions do not always imply phase separation. Temperature dependence of opalescence suggests that thermodynamic contribution to opalescence is significant and Tcloud can be utilized as a potential tool to assess attractive interactions in solution. © 2014 Wiley Periodicals, Inc. and the American Pharmacists Association.

G-mode magnetic force microscopy: Separating magnetic and electrostatic interactions using big data analytics

Energy Technology Data Exchange (ETDEWEB)

Collins, Liam; Belianinov, Alex; Kalinin, Sergei V.; Jesse, Stephen [Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States); Institute for Functional Imaging of Materials, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States); Proksch, Roger [Asylum Research, An Oxford Instruments Company, Santa Barbara, California 93117 (United States); Zuo, Tingting [State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing 100083 (China); Deptarment of Materials Science and Engineering, The University of Tennessee, Knoxville, Tennessee 37996-2200 (United States); Zhang, Yong [State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing 100083 (China); Liaw, Peter K. [Deptarment of Materials Science and Engineering, The University of Tennessee, Knoxville, Tennessee 37996-2200 (United States)

2016-05-09

In this work, we develop a full information capture approach for Magnetic Force Microscopy (MFM), referred to as generalized mode (G-Mode) MFM. G-Mode MFM acquires and stores the full data stream from the photodetector, captured at sampling rates approaching the intrinsic photodiode limit. The data can be subsequently compressed, denoised, and analyzed, without information loss. Here, G-Mode MFM is implemented and compared to the traditional heterodyne-based MFM on model systems, including domain structures in ferromagnetic Yttrium Iron Garnet and the electronically and magnetically inhomogeneous high entropy alloy, CoFeMnNiSn. We investigate the use of information theory to mine the G-Mode MFM data and demonstrate its usefulness for extracting information which may be hidden in traditional MFM modes, including signatures of nonlinearities and mode-coupling phenomena. Finally, we demonstrate detection and separation of magnetic and electrostatic tip-sample interactions from a single G-Mode image, by analyzing the entire frequency response of the cantilever. G-Mode MFM is immediately implementable on any atomic force microscopy platform and as such is expected to be a useful technique for probing spatiotemporal cantilever dynamics and mapping material properties, as well as their mutual interactions.

Electrostatics-Driven Hierarchical Buckling of Charged Flexible Ribbons.

Science.gov (United States)

Yao, Zhenwei; Olvera de la Cruz, Monica

2016-04-08

We investigate the rich morphologies of an electrically charged flexible ribbon, which is a prototype for many beltlike structures in biology and nanomaterials. Long-range electrostatic repulsion is found to govern the hierarchical buckling of the ribbon from its initially flat shape to its undulated and out-of-plane twisted conformations. In this process, the screening length is the key controlling parameter, suggesting that a convenient way to manipulate the ribbon morphology is simply to change the salt concentration. We find that these shapes originate from the geometric effect of the electrostatic interaction, which fundamentally changes the metric over the ribbon surface. We also identify the basic modes by which the ribbon reshapes itself in order to lower the energy. The geometric effect of the physical interaction revealed in this Letter has implications for the shape design of extensive ribbonlike materials in nano- and biomaterials.

Electrostatic Effects in Phase Transitions of Biomembranes between Cubic Phases and Lamellar Liquid-Crystalline (Lα) phase

Science.gov (United States)

Masum, Shah Md.; Li, Shu Jie; Tamba, Yukihiro; Yamashita, Yuko; Yamazaki, Masahito

2004-04-01

Elucidation of the mechanisms of transitions between cubic phase and liquid-crystalline (Lα) phase, and between different IPMS cubic phases, are essential for understanding of dynamics of biomembranes and topological transformation of lipid membranes. Recently, we found that electrostatic interactions due to surface charges of lipid membranes induce transition between cubic phase and Lα phase, and between different IPMS cubic phases. As electrostatic interactions increase, the most stable phase of a monoolein (MO) membrane changes: Q224 ⇒ Q229 ⇒ Lα. We also found that a de novo designed peptide partitioning into electrically neutral lipid membrane changed the phase stability of the MO membranes. As peptide-1 concentration increased, the most stable phase of a MO membrane changes: Q224 ⇒ Q229 ⇒Lα. In both cases, the increase in the electrostatic repulsive interaction greatly reduced the absolute value of spontaneous curvature of the MO monolayer membrane. We also investigated factors such as poly (L-lysine) and osmotic stress to control structure and phase stability of DOPA/MO membranes. Based on these results, we discuss the mechanism of the effect of electrostatic interactions on the stability of cubic phase.

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

Science.gov (United States)

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

2017-12-01

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

NONLINEAR DYNAMICS OF CARBON NANOTUBES UNDER LARGE ELECTROSTATIC FORCE

KAUST Repository

Xu, Tiantian

2015-06-01

Because of the inherent nonlinearities involving the behavior of CNTs when excited by electrostatic forces, modeling and simulating their behavior is challenging. The complicated form of the electrostatic force describing the interaction of their cylindrical shape, forming upper electrodes, to lower electrodes poises serious computational challenges. This presents an obstacle against applying and using several nonlinear dynamics tools typically used to analyze the behavior of complicated nonlinear systems undergoing large motion, such as shooting, continuation, and integrity analysis techniques. This works presents an attempt to resolve this issue. We present an investigation of the nonlinear dynamics of carbon nanotubes when actuated by large electrostatic forces. We study expanding the complicated form of the electrostatic force into enough number of terms of the Taylor series. Then, we utilize this form along with an Euler-Bernoulli beam model to study for the first time the dynamic behavior of CNTs when excited by large electrostatic force. The geometric nonlinearity and the nonlinear electrostatic force are considered. An efficient reduced-order model (ROM) based on the Galerkin method is developed and utilized to simulate the static and dynamic responses of the CNTs. Several results are generated demonstrating softening and hardening behavior of the CNTs near their primary and secondary resonances. The effects of the DC and AC voltage loads on the behavior have been studied. The impacts of the initial slack level and CNT diameter are also demonstrated.

Nonlinear Dynamics of Carbon Nanotubes Under Large Electrostatic Force

KAUST Repository

Xu, Tiantian

2015-06-01

Because of the inherent nonlinearities involving the behavior of CNTs when excited by electrostatic forces, modeling and simulating their behavior is challenging. The complicated form of the electrostatic force describing the interaction of their cylindrical shape, forming upper electrodes, to lower electrodes poises serious computational challenges. This presents an obstacle against applying and using several nonlinear dynamics tools typically used to analyze the behavior of complicated nonlinear systems undergoing large motion, such as shooting, continuation, and integrity analysis techniques. This works presents an attempt to resolve this issue. We present an investigation of the nonlinear dynamics of carbon nanotubes when actuated by large electrostatic forces. We study expanding the complicated form of the electrostatic force into enough number of terms of the Taylor series. Then, we utilize this form along with an Euler-Bernoulli beam model to study for the first time the dynamic behavior of CNTs when excited by large electrostatic force. The geometric nonlinearity and the nonlinear electrostatic force are considered. An efficient reduced-order model (ROM) based on the Galerkin method is developed and utilized to simulate the static and dynamic responses of the CNTs. Several results are generated demonstrating softening and hardening behavior of the CNTs near their primary and secondary resonances. The effects of the DC and AC voltage loads on the behavior have been studied. The impacts of the initial slack level and CNT diameter are also demonstrated.

Electrostatics and the assembly of an RNA virus

NARCIS (Netherlands)

Schoot, van der P.P.A.M.; Bruinsma, R.

2005-01-01

Electrostatic interactions play a central role in the assembly of single-stranded RNA viruses. Under physiological conditions of salinity and acidity, virus capsid assembly requires the presence of genomic material that is oppositely charged to the core proteins. In this paper we apply basic polymer

Role of electrostatics in the assembly pathway of a single-stranded RNA virus.

Science.gov (United States)

Garmann, Rees F; Comas-Garcia, Mauricio; Koay, Melissa S T; Cornelissen, Jeroen J L M; Knobler, Charles M; Gelbart, William M

2014-09-01

We have recently discovered (R. D. Cadena-Nava et al., J. Virol. 86:3318-3326, 2012, doi:10.1128/JVI.06566-11) that the in vitro packaging of RNA by the capsid protein (CP) of cowpea chlorotic mottle virus is optimal when there is a significant excess of CP, specifically that complete packaging of all of the RNA in solution requires sufficient CP to provide charge matching of the N-terminal positively charged arginine-rich motifs (ARMS) of the CPs with the negatively charged phosphate backbone of the RNA. We show here that packaging results from the initial formation of a charge-matched protocapsid consisting of RNA decorated by a disordered arrangement of CPs. This protocapsid reorganizes into the final, icosahedrally symmetric nucleocapsid by displacing the excess CPs from the RNA to the exterior surface of the emerging capsid through electrostatic attraction between the ARMs of the excess CP and the negative charge density of the capsid exterior. As a test of this scenario, we prepare CP mutants with extra and missing (relative to the wild type) cationic residues and show that a correspondingly smaller and larger excess, respectively, of CP is needed for complete packaging of RNA. Cowpea chlorotic mottle virus (CCMV) has long been studied as a model system for the assembly of single-stranded RNA viruses. While much is known about the electrostatic interactions within the CCMV virion, relatively little is known about these interactions during assembly, i.e., within intermediate states preceding the final nucleocapsid structure. Theoretical models and coarse-grained molecular dynamics simulations suggest that viruses like CCMV assemble by the bulk adsorption of CPs onto the RNA driven by electrostatic attraction, followed by structural reorganization into the final capsid. Such a mechanism facilitates assembly by condensing the RNA for packaging while simultaneously concentrating the local density of CP for capsid nucleation. We provide experimental evidence of

Solute–Solute Interaction In α IRON: The Status QUO

Directory of Open Access Journals (Sweden)

Numakura H.

2015-09-01

Full Text Available An overview is presented on the interaction of substitutional solutes with carbon and nitrogen in α iron, which is an important factor in controlling the properties of steels. Starting from a simple model of trapping of the interstitial solute atoms by substitutional solute atoms, the principles of experimental methods for quantitative studies are described, focussing on the Snoek relaxation and solubility measurements, and the knowledge acquired by such experiments is reviewed. An account of recent theoretical approaches to the interaction is also given.

Electrostatics in the Surroundings of a Topologically Charged Black Hole in the Brane

Directory of Open Access Journals (Sweden)

Alexis Larrañaga

2014-01-01

Full Text Available We determine the expression for the electrostatic potential generated by a point charge held stationary in the topologically charged black hole spacetime arising from the Randall-Sundrum II braneworld model. We treat the static electric point charge as a linear perturbation on the black hole background and an expression for the electrostatic multipole solution is given: PACS: 04.70.-s, 04.50.Gh, 11.25.-w, 41.20.-q, 41.90.+e.

Application of the finite-difference approximation to electrostatic problems in gaseous proportional counters

International Nuclear Information System (INIS)

Waligorski, M.P.R.; Urbanczyk, K.M.

1975-01-01

The basic principles of the finite-difference approximation applied to the solution of electrostatic field distributions in gaseous proportional counters are given. Using this method, complicated two-dimensional electrostatic problems may be solved, taking into account any number of anodes, each with its own radius, and any cathode shape. A general formula for introducing the anode radii into the calculations is derived and a method of obtaining extremely accurate (up to 0.1%) solutions is developed. Several examples of potential and absolute field distributions for single rectangular and multiwire proportional counters are calculated and compared with exact results according to Tomitani, in order to discuss in detail errors of the finite-difference approximation. (author)

Molecular interactions in gelatin/chitosan composite films.

Science.gov (United States)

Qiao, Congde; Ma, Xianguang; Zhang, Jianlong; Yao, Jinshui

2017-11-15

Gelatin and chitosan were mixed at different mass ratios in solution forms, and the rheological properties of these film-forming solutions, upon cooling, were studied. The results indicate that the significant interactions between gelatin and chitosan promote the formation of multiple complexes, reflected by an increase in the storage modulus of gelatin solution. Furthermore, these molecular interactions hinder the formation of gelatin networks, consequently decreasing the storage modulus of polymer gels. Both hydrogen bonds and electrostatic interactions are formed between gelatin and chitosan, as evidenced by the shift of the amide-II bands of polymers. X-ray patterns of composite films indicate that the contents of triple helices decrease with increasing chitosan content. Only one glass transition temperature (T g ) was observed in composite films with different composition ratios, and it decreases gradually with an increase in chitosan proportion, indicating that gelatin and chitosan have good miscibility and form a wide range of blends. Copyright © 2017 Elsevier Ltd. All rights reserved.

Multiple protonation equilibria in electrostatics of protein-protein binding.

Science.gov (United States)

Piłat, Zofia; Antosiewicz, Jan M

2008-11-27

All proteins contain groups capable of exchanging protons with their environment. We present here an approach, based on a rigorous thermodynamic cycle and the partition functions for energy levels characterizing protonation states of the associating proteins and their complex, to compute the electrostatic pH-dependent contribution to the free energy of protein-protein binding. The computed electrostatic binding free energies include the pH of the solution as the variable of state, mutual "polarization" of associating proteins reflected as changes in the distribution of their protonation states upon binding and fluctuations between available protonation states. The only fixed property of both proteins is the conformation; the structure of the monomers is kept in the same conformation as they have in the complex structure. As a reference, we use the electrostatic binding free energies obtained from the traditional Poisson-Boltzmann model, computed for a single macromolecular conformation fixed in a given protonation state, appropriate for given solution conditions. The new approach was tested for 12 protein-protein complexes. It is shown that explicit inclusion of protonation degrees of freedom might lead to a substantially different estimation of the electrostatic contribution to the binding free energy than that based on the traditional Poisson-Boltzmann model. This has important implications for the balancing of different contributions to the energetics of protein-protein binding and other related problems, for example, the choice of protein models for Brownian dynamics simulations of their association. Our procedure can be generalized to include conformational degrees of freedom by combining it with molecular dynamics simulations at constant pH. Unfortunately, in practice, a prohibitive factor is an enormous requirement for computer time and power. However, there may be some hope for solving this problem by combining existing constant pH molecular dynamics

Optimization of key factors of the electrostatic separation for crushed PCB wastes using roll-type separator

International Nuclear Information System (INIS)

Wu Jiang; Li Jia; Xu Zhenming

2008-01-01

For the electrostatic separation process, the separator is most crucial. As a classical one, the roll-type corona-electrostatic separator has some advantages in recycle of waste electrical and electronic equipment (WEEE). Some researches have been done in this field and shown that there was a complex correlation between its configuration and the efficiency of the separation. In this paper, a fractional factorial design (2 v 1-5 ) was built and 32 tests were performed on a roll-type corona-electrostatic separator. The sample of granular mixture got from crushed PCB wastes (size 0.3-0.45 mm, containing 25% metal and 75% nonmetal). The experimental data were discussed and used to analyze the factors' main effect, interaction and optimization of the process. Three liner-interaction mathematical models were derived to describe the mass of middling fraction (M), conductor fraction (C) and Nonconductor fraction (NC), respectively. The results show that the efficiency of the PCB waste electrostatic separation process has a significant correlation with not only factors' main effects, but also the interaction between them

A mean-density model of ionic surfactants for the dispersion of carbon nanotubes in aqueous solutions

Science.gov (United States)

Joung, Young Soo

2018-05-01

We propose a new analytical model of ionic surfactants used for the dispersion of carbon nanotubes (CNTs) in aqueous solutions. Although ionic surfactants are commonly used to facilitate the dispersion of CNTs in aqueous solutions, understanding the dispersion process is challenging and time-consuming owing to its complexity and nonlinearity. In this work, we develop a mean-density model of ionic surfactants to simplify the calculation of interaction forces between CNTs stabilized by ionic surfactants. Using this model, we can evaluate various interaction forces between the CNTs and ionic surfactants under different conditions. The dispersion mechanism is investigated by estimating the potential of mean force (PMF) as a function of van der Waals forces, electrostatic forces, interfacial tension, and osmotic pressure. To verify the proposed model, we compare the PMFs derived using our method with those derived from molecular dynamics simulations using comparable CNTs and ionic surfactants. Notably, for stable dispersions, the osmotic pressure and interfacial energy are important for long-range and short-range interactions, respectively, in comparison with the effect of electrostatic forces. Our model effectively prescribes specific surfactants and their concentrations to achieve stable aqueous suspensions of CNTs.

Large electrostatic accelerators

Energy Technology Data Exchange (ETDEWEB)

Jones, C.M.

1984-01-01

The increasing importance of energetic heavy ion beams in the study of atomic physics, nuclear physics, and materials science has partially or wholly motivated the construction of a new generation of large electrostatic accelerators designed to operate at terminal potentials of 20 MV or above. In this paper, the author briefly discusses the status of these new accelerators and also discusses several recent technological advances which may be expected to further improve their performance. The paper is divided into four parts: (1) a discussion of the motivation for the construction of large electrostatic accelerators, (2) a description and discussion of several large electrostatic accelerators which have been recently completed or are under construction, (3) a description of several recent innovations which may be expected to improve the performance of large electrostatic accelerators in the future, and (4) a description of an innovative new large electrostatic accelerator whose construction is scheduled to begin next year. Due to time and space constraints, discussion is restricted to consideration of only tandem accelerators.

Large electrostatic accelerators

International Nuclear Information System (INIS)

Jones, C.M.

1984-01-01

The increasing importance of energetic heavy ion beams in the study of atomic physics, nuclear physics, and materials science has partially or wholly motivated the construction of a new generation of large electrostatic accelerators designed to operate at terminal potentials of 20 MV or above. In this paper, the author briefly discusses the status of these new accelerators and also discusses several recent technological advances which may be expected to further improve their performance. The paper is divided into four parts: (1) a discussion of the motivation for the construction of large electrostatic accelerators, (2) a description and discussion of several large electrostatic accelerators which have been recently completed or are under construction, (3) a description of several recent innovations which may be expected to improve the performance of large electrostatic accelerators in the future, and (4) a description of an innovative new large electrostatic accelerator whose construction is scheduled to begin next year. Due to time and space constraints, discussion is restricted to consideration of only tandem accelerators

Proton emission with a screened electrostatic barrier

Energy Technology Data Exchange (ETDEWEB)

Budaca, R. [Horia Hulubei National Institute of Physics and Nuclear Engineering, Bucharest-Magurele (Romania); Academy of Romanian Scientists, Bucharest (Romania); Budaca, A.I. [Horia Hulubei National Institute of Physics and Nuclear Engineering, Bucharest-Magurele (Romania)

2017-08-15

Half-lives of proton emission for Z ≥ 51 nuclei are calculated within a simple analytical model based on the WKB approximation for the barrier penetration probability which includes the centrifugal and overlapping effects besides the electrostatic repulsion. The model has a single free parameter associated to a Hulthen potential which emulates a Coulomb electrostatic interaction only at short distance. The agreement with experimental data is very good for most of the considered nuclei. Theoretical predictions are made for few cases with uncertain emitting state configuration or incomplete decay information. The model's assignment of the proton orbital momentum is in agreement with the differentiation of the experimental data by orbital momentum values realized with a newly introduced correlation formula. (orig.)

A Solvatochromic Model Calibrates Nitriles’ Vibrational Frequencies to Electrostatic Fields

Science.gov (United States)

Bagchi, Sayan; Fried, Stephen D.; Boxer, Steven G.

2012-01-01

Electrostatic interactions provide a primary connection between a protein’s three-dimensional structure and its function. Infrared (IR) probes are useful because vibrational frequencies of certain chemical groups, such as nitriles, are linearly sensitive to local electrostatic field, and can serve as a molecular electric field meter. IR spectroscopy has been used to study electrostatic changes or fluctuations in proteins, but measured peak frequencies have not been previously mapped to total electric fields, because of the absence of a field-frequency calibration and the complication of local chemical effects such as H-bonds. We report a solvatochromic model that provides a means to assess the H-bonding status of aromatic nitrile vibrational probes, and calibrates their vibrational frequencies to electrostatic field. The analysis involves correlations between the nitrile’s IR frequency and its 13C chemical shift, whose observation is facilitated by a robust method for introducing isotopes into aromatic nitriles. The method is tested on the model protein Ribonuclease S (RNase S) containing a labeled p-CN-Phe near the active site. Comparison of the measurements in RNase S against solvatochromic data gives an estimate of the average total electrostatic field at this location. The value determined agrees quantitatively with MD simulations, suggesting broader potential for the use of IR probes in the study of protein electrostatics. PMID:22694663

Calculations of time-of-flight aberrations in practical electrostatic electron lenses using the differential algebraic method

International Nuclear Information System (INIS)

Kang, Yongfeng; Zhao, Jingyi; Tang, Tiantong

2013-01-01

The high order time-of-flight (TOF) aberrations in a practical electrostatic electron lens are calculated using the differential algebraic (DA) method. The electrostatic fields of the electrostatic lens, which are calculated by the FEM methods, are in the form of discrete arrays. Thus, the proposed DA method is applicable for engineering designs, and programs are written to compute up to fifth order TOF aberrations of practical electrostatic electron lenses. An example is given, and TOF aberrations up to the fifth order are calculated. It is proven that the numerical results for the electrostatic fields in the form of discrete arrays have a good accuracy compared with the theoretical solutions. The accuracy is limited only by the accuracy of the numerical computation of the fields and the numerical computation algorithms for interpolation and integration. Finally, a practical electrostatic electron lens is analysed and discussed as an example.

Electrostatic nanopatterning of PMMA by AFM charge writing for directed nano-assembly

International Nuclear Information System (INIS)

Ressier, L; Nader, V Le

2008-01-01

Electrostatic nanopatterning of poly(methylmethacrylate) (PMMA) thin films by atomic force microscopy (AFM) charge writing was investigated using Kelvin force microscopy (KFM). The lateral size of the electrostatic patterns and the amount of injected charges are closely correlated and can be controlled by the height of the voltage pulses applied to the AFM tip and the tip-sample separation during the writing process. Charge retention measurements show that PMMA has excellent charge storage properties in air under relative humidities from 1% to 60% and withstands immersion in ultra-pure water. This study thus reveals that PMMA is a very promising electret to create efficient electrostatic nanopatterns for directed self-assembly of nanoscale objects, including the broad range of colloidal particles or molecules in aqueous solutions

Two dimensional kinetic analysis of electrostatic harmonic plasma waves

Energy Technology Data Exchange (ETDEWEB)

Fonseca-Pongutá, E. C.; Ziebell, L. F.; Gaelzer, R. [Instituto de Física, UFRGS, 91501-970 Porto Alegre, RS (Brazil); Yoon, P. H. [IPST, University of Maryland, College Park, Maryland 20742 (United States); SSR, Kyung Hee University, Yongin, Gyeonggi 446-701 (Korea, Republic of)

2016-06-15

Electrostatic harmonic Langmuir waves are virtual modes excited in weakly turbulent plasmas, first observed in early laboratory beam-plasma experiments as well as in rocket-borne active experiments in space. However, their unequivocal presence was confirmed through computer simulated experiments and subsequently theoretically explained. The peculiarity of harmonic Langmuir waves is that while their existence requires nonlinear response, their excitation mechanism and subsequent early time evolution are governed by essentially linear process. One of the unresolved theoretical issues regards the role of nonlinear wave-particle interaction process over longer evolution time period. Another outstanding issue is that existing theories for these modes are limited to one-dimensional space. The present paper carries out two dimensional theoretical analysis of fundamental and (first) harmonic Langmuir waves for the first time. The result shows that harmonic Langmuir wave is essentially governed by (quasi)linear process and that nonlinear wave-particle interaction plays no significant role in the time evolution of the wave spectrum. The numerical solutions of the two-dimensional wave spectra for fundamental and harmonic Langmuir waves are also found to be consistent with those obtained by direct particle-in-cell simulation method reported in the literature.

Bulk viscosity, interaction and the viability of phantom solutions

Energy Technology Data Exchange (ETDEWEB)

Leyva, Yoelsy; Sepulveda, Mirko [Universidad de Tarapaca, Departamento de Fisica, Facultad de Ciencias, Arica (Chile)

2017-06-15

We study the dynamics of a bulk viscosity model in the Eckart approach for a spatially flat Friedmann-Robertson-Walker (FRW) Universe. We have included radiation and dark energy, assumed as perfect fluids, and dark matter treated as an imperfect fluid having bulk viscosity. We also introduce an interaction term between the dark matter and dark energy components. Considering that the bulk viscosity is proportional to the dark matter energy density and imposing a complete cosmological dynamics, we find bounds on the bulk viscosity in order to reproduce a matter-dominated era (MDE). This constraint is independent of the interaction term. Some late time phantom solutions are mathematically possible. However, the constraint imposed by a MDE restricts the interaction parameter, in the phantom solutions, to a region consistent with a null value, eliminating the possibility of late time stable solutions with w < -1. From the different cases that we study, the only possible scenario, with bulk viscosity and interaction term, belongs to the quintessence region. In the latter case, we find bounds on the interaction parameter compatible with latest observational data. (orig.)

irGPU.proton.Net: Irregular strong charge interaction networks of protonatable groups in protein molecules--a GPU solver using the fast multipole method and statistical thermodynamics.

Science.gov (United States)

Kantardjiev, Alexander A

2015-04-05

A cluster of strongly interacting ionization groups in protein molecules with irregular ionization behavior is suggestive for specific structure-function relationship. However, their computational treatment is unconventional (e.g., lack of convergence in naive self-consistent iterative algorithm). The stringent evaluation requires evaluation of Boltzmann averaged statistical mechanics sums and electrostatic energy estimation for each microstate. irGPU: Irregular strong interactions in proteins--a GPU solver is novel solution to a versatile problem in protein biophysics--atypical protonation behavior of coupled groups. The computational severity of the problem is alleviated by parallelization (via GPU kernels) which is applied for the electrostatic interaction evaluation (including explicit electrostatics via the fast multipole method) as well as statistical mechanics sums (partition function) estimation. Special attention is given to the ease of the service and encapsulation of theoretical details without sacrificing rigor of computational procedures. irGPU is not just a solution-in-principle but a promising practical application with potential to entice community into deeper understanding of principles governing biomolecule mechanisms. © 2015 Wiley Periodicals, Inc.

Electrostatic and electromagnetic instabilities associated with electrostatic shocks: Two-dimensional particle-in-cell simulation

International Nuclear Information System (INIS)

Kato, Tsunehiko N.; Takabe, Hideaki

2010-01-01

A two-dimensional electromagnetic particle-in-cell simulation with the realistic ion-to-electron mass ratio of 1836 is carried out to investigate the electrostatic collisionless shocks in relatively high-speed (∼3000 km s -1 ) plasma flows and also the influence of both electrostatic and electromagnetic instabilities, which can develop around the shocks, on the shock dynamics. It is shown that the electrostatic ion-ion instability can develop in front of the shocks, where the plasma is under counterstreaming condition, with highly oblique wave vectors as was shown previously. The electrostatic potential generated by the electrostatic ion-ion instability propagating obliquely to the shock surface becomes comparable with the shock potential and finally the shock structure is destroyed. It is also shown that in front of the shock the beam-Weibel instability gradually grows as well, consequently suggesting that the magnetic field generated by the beam-Weibel instability becomes important in long-term evolution of the shock and the Weibel-mediated shock forms long after the electrostatic shock vanished. It is also observed that the secondary electrostatic shock forms in the reflected ions in front of the primary electrostatic shock.

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

Science.gov (United States)

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

2017-11-01

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

Molar volumes of LiI in H{sub 2}O and D{sub 2}O solutions; Structural hydration interactions

Energy Technology Data Exchange (ETDEWEB)

Jakli, Gy. [KFKI Atomic Energy Research Institute, P.O. Box 49, H-1525 Budapest (Hungary)], E-mail: jakli@aeki.kfki.hu

2009-01-15

According to a recent study of the H{sub 2}O and D{sub 2}O molar volume isotope effect (MVIE) of the alkali metal chloride solutions, neither the standard nor the excess MVIE of the LiCl corresponds to the usual hydrophilic hydration characteristics of the inorganic ions above room temperatures. This phenomenon can not be rationalized by electrostriction, with the collapse of the 'loose' tetrahedral ('ice-like') water structure due to the electrostatic (ion + dipole) interaction. It seemed possible that this unique hydration behaviour of the Li{sup +} would be stronger and could reveal further structural information with a less hydrophilic anion than the chloride. Therefore we have determined the MVIE of the LiI as a function of temperature and concentration. The densities of normal and heavy water solutions of LiI have been measured with six-figure precision at T = (288.15, 298.15, and 308.15) K from (0.03 to 4) molal, m, using a vibrating-tube densitometer. The solvent isotope effect on the apparent molar volume, as well as on the solute and solvent partial molar volumes, was evaluated. As expected, with the rationalization of the MVIE of LiI instead of the geometric structural differences of the isotopic solvents, the energetic contributions have to be considered at all the temperatures investigated. At infinite dilution, a high degree of compensation between the reversed influences of the Li{sup +} and I{sup -} on the activities of the isotopic solvents determines the MVIE. By increasing concentration, the highly asymmetric energetic interactions of the Li{sup +} and the I{sup -} with the solvent apparently result in a 'mutual salting-out' effect. At a concentration {approx}0.7m, a uniquely abrupt structural rearrangement results in a 'solvent-separated ion-pair' solution structure.

The two sides of complement C3d: evolution of electrostatics in a link between innate and adaptive immunity.

Science.gov (United States)

Kieslich, Chris A; Morikis, Dimitrios

2012-01-01

The interaction between complement fragment C3d and complement receptor 2 (CR2) is a key aspect of complement immune system activation, and is a component in a link between innate and adaptive immunities. The complement immune system is an ancient mechanism for defense, and can be found in species that have been on Earth for the last 600 million years. However, the link between the complement system and adaptive immunity, which is formed through the association of the B-cell co-receptor complex, including the C3d-CR2 interaction, is a much more recent adaptation. Human C3d and CR2 have net charges of -1 and +7 respectively, and are believed to have evolved favoring the role of electrostatics in their functions. To investigate the role of electrostatics in the function and evolution of human C3d and CR2, we have applied electrostatic similarity methods to identify regions of evolutionarily conserved electrostatic potential based on 24 homologues of complement C3d and 4 homologues of CR2. We also examine the effects of structural perturbation, as introduced through molecular dynamics and mutations, on spatial distributions of electrostatic potential to identify perturbation resistant regions, generated by so-called electrostatic "hot-spots". Distributions of electrostatic similarity based on families of perturbed structures illustrate the presence of electrostatic "hot-spots" at the two functional sites of C3d, while the surface of CR2 lacks electrostatic "hot-spots" despite its excessively positive nature. We propose that the electrostatic "hot-spots" of C3d have evolved to optimize its dual-functionality (covalently attaching to pathogen surfaces and interaction with CR2), which are both necessary for the formation B-cell co-receptor complexes. Comparison of the perturbation resistance of the electrostatic character of the homologues of C3d suggests that there was an emergence of a new role of electrostatics, and a transition in the function of C3d, after the

The two sides of complement C3d: evolution of electrostatics in a link between innate and adaptive immunity.

Directory of Open Access Journals (Sweden)

Chris A Kieslich

Full Text Available The interaction between complement fragment C3d and complement receptor 2 (CR2 is a key aspect of complement immune system activation, and is a component in a link between innate and adaptive immunities. The complement immune system is an ancient mechanism for defense, and can be found in species that have been on Earth for the last 600 million years. However, the link between the complement system and adaptive immunity, which is formed through the association of the B-cell co-receptor complex, including the C3d-CR2 interaction, is a much more recent adaptation. Human C3d and CR2 have net charges of -1 and +7 respectively, and are believed to have evolved favoring the role of electrostatics in their functions. To investigate the role of electrostatics in the function and evolution of human C3d and CR2, we have applied electrostatic similarity methods to identify regions of evolutionarily conserved electrostatic potential based on 24 homologues of complement C3d and 4 homologues of CR2. We also examine the effects of structural perturbation, as introduced through molecular dynamics and mutations, on spatial distributions of electrostatic potential to identify perturbation resistant regions, generated by so-called electrostatic "hot-spots". Distributions of electrostatic similarity based on families of perturbed structures illustrate the presence of electrostatic "hot-spots" at the two functional sites of C3d, while the surface of CR2 lacks electrostatic "hot-spots" despite its excessively positive nature. We propose that the electrostatic "hot-spots" of C3d have evolved to optimize its dual-functionality (covalently attaching to pathogen surfaces and interaction with CR2, which are both necessary for the formation B-cell co-receptor complexes. Comparison of the perturbation resistance of the electrostatic character of the homologues of C3d suggests that there was an emergence of a new role of electrostatics, and a transition in the function of C3

Effects of dielectric inhomogeneity on electrostatic twist rigidity of a helical biomolecule in Debye-Hückel regime

Science.gov (United States)

Rezaie-Dereshgi, Amir; Mohammad-Rafiee, Farshid

2018-04-01

The electrostatic interactions play a crucial role in biological systems. Here we consider an impermeable dielectric molecule in the solvent with a different dielectric constant. The electrostatic free energy in the problem is studied in the Debye-Hückel regime using the analytical Green function that is calculated in the paper. Using this electrostatic free energy, we study the electrostatic contribution to the twist rigidity of a double stranded helical molecule such as a DNA and an actin filament. The dependence of the electrostatic twist rigidity of the molecule to the dielectric inhomogeneity, structural parameters, and the salt concentration is studied. It is shown that, depending on the parameters, the electrostatic twist rigidity could be positive or negative.

Solvent - solute interaction

International Nuclear Information System (INIS)

Urbanczyk, A.; Kalinowski, M.K.

1983-01-01

The electronic absorption spectrum of vanadyl acetylacetonate has been studied in 15 organic solvents. It has been found that wavenumbers and molar absorptivities of the long-wavelength bands (d-d transitions) can be well described by a complementary Lewis acid-base model including Gutmann's donor number [Gutmann V., Wychera E., Inorg. Nucl. Chem. Letters 2, 257 (1966)] and acceptor number [Mayer U., Gutmann V., Gerger W., Monatsh. Chem. 106, 1235 (1975)] of a solvent. This model describes also the solvent effect of the hyperfine splitting constant, Asub(iso)( 51 V), from e.s.r. spectra of VOacac 2 . These observations are discussed in terms of the donor-acceptor concept for solvent-solute interactions. (Author)

Magnetosheath electrostatic turbulence

International Nuclear Information System (INIS)

Rodriguez, P.

1979-01-01

By using measurements with the University of Iowa plasma wave experiment on the Imp 6 satellite a study has been conducted of the spectrum of electrostatic plasma waves in the terrestrial magnetosheath. Electrostatic plasma wave turbulence is almost continuously present throughout the magnetosheath with broadband (20 Hz to 70 kHz) rms field intensities typically 0.01--1.0 mV m -1 . Peak intensities of about 1.0 mV m -1 near the electron plasma frequency (30--60 kHz) have been detected occasionally. Two or three components can usually be identified in the spectrum of magnetosheath electrostatic turbulence: a high-frequency (> or =30kHz) component peaking at the electron plasma frequency f/sub p/e, a low-frequency component with a broad intensity maximum below the nominal ion plasma frequency f/sub p/i (approx. f/sub p/e/43), and a less well defined intermediate component in the range f/sub p/i < f< f/sub p/e. The intensity distribution of magnetosheath electrostatic turbulence clearly shows that the low-frequency component is associated with the bow shock, suggesting that the ion heating begun at the shock continues into the downstream magnetosheath. Electrostatic waves below 1 kHz are polarized along the magnetic field direction, a result consistent with the polarization of electrostatic waves at the shock. The high- and intermediate-frequency components are features of the magnetosheath spectrum which are not characteristic of the shock spectrum but are often detected in the upstream solar wind. The intensity distribution of electrostatic turbulence at the magnetosheath plasma frequency has no apparent correlation with the shock, indicating that electron plasma oscillations are a general feature of the magnetosheath. The plasma wave noise shows a tendency to decrease toward the dawn and dusk regions, consistent with a general decrease in turbulence away from the subsolar magnetosheath

Two-tone nonlinear electrostatic waves in the quantum electron–hole plasma of semiconductors

Energy Technology Data Exchange (ETDEWEB)

Dubinov, A. E., E-mail: dubinov-ae@yandex.ru; Kitayev, I. N. [Russian Federal Nuclear Center–All-Russia Scientific and Research Institute of Experimental Physics (RFNC–VNIIEF) (Russian Federation)

2017-01-15

Longitudinal electrostatic waves in the quantum electron–hole plasma of semiconductors are considered taking into account the degeneracy of electrons and holes and the exchange interaction. It is found in the framework of linear theory that the dispersion curve of longitudinal waves has two branches: plasmon and acoustic. An expression for the critical cutoff frequency for plasma oscillations and an expression for the speed of sound for acoustic vibrations are derived. It is shown that the plasma wave always exists in the form of a superposition of two components, characterized by different periods and wavelengths. Two nonlinear solutions are obtained within nonlinear theory: one in the form of a simple superposition of two tones and the other in the form of beats.

Electrostatics in Chemistry

Indian Academy of Sciences (India)

Home; Journals; Resonance – Journal of Science Education; Volume 4; Issue 7. Electrostatics in Chemistry - Molecular Electrostatic Potential: Visualization and Topography. Shridhar R Gadre Pravin K Bhadane. Series Article Volume 4 Issue 7 July 1999 pp 14-23 ...

Turbulent flux and the diffusion of passive tracers in electrostatic turbulence

DEFF Research Database (Denmark)

Basu, R.; Jessen, T.; Naulin, V.

2003-01-01

The connection between the diffusion of passive tracer particles and the anomalous turbulent flux in electrostatic drift-wave turbulence is investigated by direct numerical solutions of the 2D Hasegawa-Wakatani equations. The probability density functions for the point-wise and flux surface...

[Determination of hydroxyproline in liver tissue by hydrophilic interaction chromatography-quadrupole/electrostatic field orbitrap high resolution mass spectrometry].

Science.gov (United States)

Liu, Wei; Qi, Shenglan; Xu, Ying; Xiao, Zhun; Fu, Yadong; Chen, Jiamei; Yang, Tao; Liu, Ping

2017-12-08

A method for the determination of hydroxyproline (Hyp) in liver tissue of mice by hydrophilic interaction chromatography-quadrupole/electrostatic field orbitrap high resolution mass spectrometry (HILIC-HRMS) was developed. The liver tissue samples of normal mice and liver fibrosis mice induced by carbon tetrachloride were hydrolyzed by concentrated hydrochloric acid. After filtrated and diluted by solution, the diluent was separated on an Hypersil GOLD HILIC column (100 mm×2.1 mm, 3 μm). Water-acetonitrile (28:72, v/v)were used as the mobile phases with isocratic elution. Finally, the target analytes were detected in positive model by HRMS equipped with an electrospray ionization source. The linear range of hydroxyproline was from 0.78 to 100.00 μg/L with the correlation coefficient ( R 2 ) of 0.9983. The limit of quantification was 0.78 μg/L. By detecting the spiked samples, the recoveries were in the range of 97.4%-100.9% with the relative standard deviations (RSDs) between 1.4% and 2.0%. In addition, comparison of the measurement results by this method and the chloramine T method was proceeded. It was found that the linear correlation between the two methods was very good, and the Pearson correlation coefficient was 0.927. And this method had simpler operation procedure and higher accuracy than chloramine T method. This method can be used for the quick determination of hydroxyproline in liver tissue samples.

Membrane Protein Properties Revealed through Data-Rich Electrostatics Calculations.

Science.gov (United States)

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.

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

Science.gov (United States)

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

2014-07-23

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

Contemporary NMR Studies of Protein Electrostatics.

Science.gov (United States)

Hass, Mathias A S; Mulder, Frans A A

2015-01-01

Electrostatics play an important role in many aspects of protein chemistry. However, the accurate determination of side chain proton affinity in proteins by experiment and theory remains challenging. In recent years the field of nuclear magnetic resonance spectroscopy has advanced the way that protonation states are measured, allowing researchers to examine electrostatic interactions at an unprecedented level of detail and accuracy. Experiments are now in place that follow pH-dependent (13)C and (15)N chemical shifts as spatially close as possible to the sites of protonation, allowing all titratable amino acid side chains to be probed sequence specifically. The strong and telling response of carefully selected reporter nuclei allows individual titration events to be monitored. At the same time, improved frameworks allow researchers to model multiple coupled protonation equilibria and to identify the underlying pH-dependent contributions to the chemical shifts.

A QM/MM study of the absorption spectrum of harmane in water solution and interacting with DNA: the crucial role of dynamic effects.

Science.gov (United States)

Etienne, Thibaud; Very, Thibaut; Perpète, Eric A; Monari, Antonio; Assfeld, Xavier

2013-05-02

We present a time-dependent density functional theory computation of the absorption spectra of one β-carboline system: the harmane molecule in its neutral and cationic forms. The spectra are computed in aqueous solution. The interaction of cationic harmane with DNA is also studied. In particular, the use of hybrid quantum mechanics/molecular mechanics methods is discussed, together with its coupling to a molecular dynamics strategy to take into account dynamic effects of the environment and the vibrational degrees of freedom of the chromophore. Different levels of treatment of the environment are addressed starting from purely mechanical embedding to electrostatic and polarizable embedding. We show that a static description of the spectrum based on equilibrium geometry only is unable to give a correct agreement with experimental results, and dynamic effects need to be taken into account. The presence of two stable noncovalent interaction modes between harmane and DNA is also presented, as well as the associated absorption spectrum of harmane cation.

Efficient implementation of three-dimensional reference interaction site model self-consistent-field method: application to solvatochromic shift calculations.

Science.gov (United States)

Minezawa, Noriyuki; Kato, Shigeki

2007-02-07

The authors present an implementation of the three-dimensional reference interaction site model self-consistent-field (3D-RISM-SCF) method. First, they introduce a robust and efficient algorithm for solving the 3D-RISM equation. The algorithm is a hybrid of the Newton-Raphson and Picard methods. The Jacobian matrix is analytically expressed in a computationally useful form. Second, they discuss the solute-solvent electrostatic interaction. For the solute to solvent route, the electrostatic potential (ESP) map on a 3D grid is constructed directly from the electron density. The charge fitting procedure is not required to determine the ESP. For the solvent to solute route, the ESP acting on the solute molecule is derived from the solvent charge distribution obtained by solving the 3D-RISM equation. Matrix elements of the solute-solvent interaction are evaluated by the direct numerical integration. A remarkable reduction in the computational time is observed in both routes. Finally, the authors implement the first derivatives of the free energy with respect to the solute nuclear coordinates. They apply the present method to "solute" water and formaldehyde in aqueous solvent using the simple point charge model, and the results are compared with those from other methods: the six-dimensional molecular Ornstein-Zernike SCF, the one-dimensional site-site RISM-SCF, and the polarizable continuum model. The authors also calculate the solvatochromic shifts of acetone, benzonitrile, and nitrobenzene using the present method and compare them with the experimental and other theoretical results.

At technique for visualizing electrostatic fields based on their topological structures

International Nuclear Information System (INIS)

Handa, Susumu

2004-01-01

In molecular science, visualization techniques based on computer graphics are now well established as a tool to interpret simulation results, since molecules are complicated in the structures and mutual interactions. As a probe to study such molecular interactions, electrostatic fields are considered to be useful. However, since they are given as 3D vector fields having complicated distributions, conventional drawing techniques are inadequate. In this article, a new approach based on topological structures in vector fields is presented to visualize the electrostatic fields of molecules. The scheme is to select regions of interest only from the topological structures of the fields. An example in applications to chemical reactions of an amino acid complex is presented to show how the scheme is used. (author)

Continuum Electrostatics Approaches to Calculating pKas and Ems in Proteins

Energy Technology Data Exchange (ETDEWEB)

Gunner, Marilyn R.; Baker, Nathan A.

2016-06-20

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.

Reformulation of Maxwell's equations to incorporate near-solute solvent structure.

Science.gov (United States)

Yang, Pei-Kun; Lim, Carmay

2008-09-04

Maxwell's equations, which treat electromagnetic interactions between macroscopic charged objects in materials, have explained many phenomena and contributed to many applications in our lives. Derived in 1861 when no methods were available to determine the atomic structure of macromolecules, Maxwell's equations assume the solvent to be a structureless continuum. However, near-solute solvent molecules are highly structured, unlike far-solute bulk solvent molecules. Current methods cannot treat both the near-solute solvent structure and time-dependent electromagnetic interactions in a macroscopic system. Here, we derive "microscopic" electrodynamics equations that can treat macroscopic time-dependent electromagnetic field problems like Maxwell's equations and reproduce the solvent molecular and dipole density distributions observed in molecular dynamics simulations. These equations greatly reduce computational expense by not having to include explicit solvent molecules, yet they treat the solvent electrostatic and van der Waals effects more accurately than continuum models. They provide a foundation to study electromagnetic interactions between molecules in a macroscopic system that are ubiquitous in biology, bioelectromagnetism, and nanotechnology. The general strategy presented herein to incorporate the near-solute solvent structure would enable studies on how complex cellular protein-ligand interactions are affected by electromagnetic radiation, which could help to prevent harmful electromagnetic spectra or find potential therapeutic applications.

Numerical simulation of electrostatic waves in plasmas

International Nuclear Information System (INIS)

Erz, U.

1981-08-01

In this paper the propagation of electrostatic waves in plasmas and the non-linear interactions, which occur in the case of large wave amplitudes, are studied using a new numerical method for plasma simulation. This mathematical description is based on the Vlasov-model. Changes in the distribution-function are taken into account and thus plasma kinetic effects can be treated. (orig./HT) [de

Electrostatics of spherical metallic particles in cylinder electrostatic separators/sizers

International Nuclear Information System (INIS)

Lu Hongzhou; Li Jia; Guo Jie; Xu Zhenming

2006-01-01

This paper presents a theoretical analysis of the dynamics of spherical metallic particles in electrostatic separators/sizers (ESSs). A computational algorithm is employed to depict the cylinder-type electrode arrangements applied in some electrostatic processes generating non-uniform electric fields. The ESS consists of a pair of conducting cylinders. The upper cylinder is energized by HVdc, while the lower one is grounded and mounted horizontally on a revolvable axis. The aim of this paper is to present a new electrode configuration and demonstrate the usefulness of numerical techniques for the evaluation of the particle's motion. A computer program was employed for analysing the behavior of spherical particles in a two-dimensional electrode arrangement that models the actual electric field configuration of cylinder-type electrostatic separators/sizers. The analysis is needed for the development of any new application of this cylinder-type electrode arrangement as an electrostatic separation method. The results reveal that the particle's motion depends on its radius and density and amplitude of the applied voltage. The actual granular mixtures with different specific mass and radius could be separated applying this cylinder-type electrostatic separation method; the lift voltage is an important parameter for separation. With a program for two-dimensional analysis of the electric field, the computational procedure presented in this paper could be employed for any particle shapes

Using carboxylated cellulose nanofibers to enhance mechanical and barrier properties of collagen fiber film by electrostatic interaction.

Science.gov (United States)

Wang, Wenhang; Zhang, Xiuling; Li, Cong; Du, Guanhua; Zhang, Hongjie; Ni, Yonghao

2018-06-01

Collagen-based films including casings with a promising application in meat industry are still needed to improve its inferior performance. In the present study, the reinforcement of carboxylated cellulose nanofibers (CNF) for collagen film, based on inter-/intra- molecular electrostatic interaction between cationic acid-swollen collagen fiber and anionic carboxylated CNF, was investigated. Adding CNF decreased the zeta-potential but increased particle size of collagen fiber suspension, with little effect on pH. Furthermore, CNF addition led to a higher tensile strength but a lower elongation, and the water vapor and oxygen barrier properties were improved remarkably. Because the CNF content was 50 g kg -1 or lower, the films had a homogeneous interwoven network, and CNF homogeneously embedded into collagen fiber matrix according to the scanning electron microscopy and atomic force microscopy analysis. Additionally, CNF addition increased film thickness and opacity, as well as swelling rate. The incorporation of CNF endows collagen fiber films good mechanical and barrier properties over a proper concentration range (≤ 50 g kg -1 collagen fiber), which is closely associated with electrostatic reaction of collagen fiber and CNF and, subsequently, the form of the homogenous, compatible spatial network, indicating a potential applications of CNF in collagenous protein films, such as edible casings. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

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

Science.gov (United States)

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.

The dependency of adhesion and friction on electrostatic attraction

Science.gov (United States)

Persson, B. N. J.

2018-04-01

I develop a general mean-field theory for the influence of electrostatic attraction between two solids on the contact mechanics. I assume elastic solids with random surface roughness. I consider two cases, namely, with and without an electrically insulating layer between the conducting solids. The former case is important for, e.g., the finger-touch screen interaction. I study how the electrostatic attraction influences the adhesion and friction. For the case of an insulating layer, I find that when the applied nominal contact pressure is relatively small, as the applied voltage increases, there is a sharp increase in the contact area, and hence in the friction, at a critical voltage.

Influence of surface effects on the pull-in instability of NEMS electrostatic switches

Energy Technology Data Exchange (ETDEWEB)

Ma, Jianming Bryan; Jiang Liying; Asokanthan, Samuel F, E-mail: lyjiang@eng.uwo.ca, E-mail: sasokanthan@eng.uwo.ca [Department of Mechanical and Materials Engineering, University of Western Ontario, London, ON, N6A 5B9 (Canada)

2010-12-17

The influence of surface effects, including residual surface stress and surface elasticity, on the pull-in instability of electrostatic switches in nanoelectromechanical systems (NEMS) is studied using an Euler-Bernoulli beam model. This model is inherently nonlinear due to the driving electrostatic force and Casimir force which become dominant at the nanoscale. Since no exact solutions are available for the resulting nonlinear differential equation, He's homotopy perturbation method (HPM) is used to get the approximate analytical solutions to the static bending of NEMS switches, which are validated by numerical solutions of the finite difference method (FDM). The results demonstrate that surface effects play a significant role in the selection of basic design parameters of NEMS switches, such as static deflection, pull-in voltage and detachment length. Surface effects on low-voltage actuation windows are also characterized for these switches. The present study is envisaged to provide useful insights for the design of NEMS switches.

Electrostatic septum, SPS

CERN Multimedia

CERN PhotoLab

1978-01-01

To minimize losses during slow extraction towards N- and W-Area, electrostatic septa in long straight sections 2 and 6 precede the magnetic septa. This picture shows such an electrostatic septum in its tank. See 7501120X, 7501199 and 7501201 for more detailed pictures.

An Electrostatics Approach to the Determination of Extremal Measures

Energy Technology Data Exchange (ETDEWEB)

Meinguet, Jean [Universite Catholique de Louvain, Institut Mathematique, Chemin du Cyclotron 2 (Belgium)], E-mail: meinguet@anma.ucl.ac.be

2000-12-15

One of the most important aspects of the minimal energy (or induced equilibrium) problem in the presence of an external field - sometimes referred to as the Gauss variation problem - is the determination of the support of its solution (the so-called extremal measure associated with the field). A simple electrostatic interpretation is presented here, which is apparently new and anyway suggests a novel, rather systematic approach to the solution. By way of illustration, the classical results for Jacobi, Laguerre and Freud weights are explicitly recovered by this alternative method.

An Electrostatics Approach to the Determination of Extremal Measures

International Nuclear Information System (INIS)

Meinguet, Jean

2000-01-01

One of the most important aspects of the minimal energy (or induced equilibrium) problem in the presence of an external field - sometimes referred to as the Gauss variation problem - is the determination of the support of its solution (the so-called extremal measure associated with the field). A simple electrostatic interpretation is presented here, which is apparently new and anyway suggests a novel, rather systematic approach to the solution. By way of illustration, the classical results for Jacobi, Laguerre and Freud weights are explicitly recovered by this alternative method

Brownian dynamics with hydrodynamic interactions

International Nuclear Information System (INIS)

Ermak, D.L.; McCammon, J.A.

1978-01-01

A method for simulating the Brownian dynamics of N particles with the inclusion of hydrodynamic interactions is described. The particles may also be subject to the usual interparticle or external forces (e.g., electrostatic) which have been included in previous methods for simulating Brownian dynamics of particles in the absence of hydrodynamic interactions. The present method is derived from the Langevin equations for the N particle assembly, and the results are shown to be consistent with the corresponding Fokker--Planck results. Sample calculations on small systems illustrate the importance of including hydrodynamic interactions in Brownian dynamics simulations. The method should be useful for simulation studies of diffusion limited reactions, polymer dynamics, protein folding, particle coagulation, and other phenomena in solution

Multipolar electrostatics.

Science.gov (United States)

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.

DelPhiForce web server: electrostatic forces and energy calculations and visualization.

Science.gov (United States)

Li, Lin; Jia, Zhe; Peng, Yunhui; Chakravorty, Arghya; Sun, Lexuan; Alexov, Emil

2017-11-15

Electrostatic force is an essential component of the total force acting between atoms and macromolecules. Therefore, accurate calculations of electrostatic forces are crucial for revealing the mechanisms of many biological processes. We developed a DelPhiForce web server to calculate and visualize the electrostatic forces at molecular level. DelPhiForce web server enables modeling of electrostatic forces on individual atoms, residues, domains and molecules, and generates an output that can be visualized by VMD software. Here we demonstrate the usage of the server for various biological problems including protein-cofactor, domain-domain, protein-protein, protein-DNA and protein-RNA interactions. The DelPhiForce web server is available at: http://compbio.clemson.edu/delphi-force. delphi@clemson.edu. Supplementary data are available at Bioinformatics online. © The Author 2017. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com

Contribution of electrostatics to the binding of pancreatic-type ribonucleases to membranes.

Science.gov (United States)

Sundlass, Nadia K; Eller, Chelcie H; Cui, Qiang; Raines, Ronald T

2013-09-17

Pancreatic-type ribonucleases show clinical promise as chemotherapeutic agents but are limited in efficacy by the inefficiency of their uptake by human cells. Cellular uptake can be increased by the addition of positive charges to the surface of ribonucleases, either by site-directed mutagenesis or by chemical modification. This observation has led to the hypothesis that ribonuclease uptake by cells depends on electrostatics. Here, we use a combination of experimental and computational methods to ascertain the contribution of electrostatics to the cellular uptake of ribonucleases. We focus on three homologous ribonucleases: Onconase (frog), ribonuclease A (cow), and ribonuclease 1 (human). Our results support the hypothesis that electrostatics are necessary for the cellular uptake of Onconase. In contrast, specific interactions with cell-surface components likely contribute more to the cellular uptake of ribonuclease A and ribonuclease 1 than do electrostatics. These findings provide insight for the design of new cytotoxic ribonucleases.

Effective Electrostatic Interactions Between Two Overall Neutral Surfaces with Quenched Charge Heterogeneity Over Atomic Length Scale

Science.gov (United States)

Zhou, S.

2017-12-01

Using Monte Carlo results as a reference, a classical density functional theory ( CDFT) is shown to reliably predict the forces between two heterogeneously charged surfaces immersed in an electrolyte solution, whereas the Poisson-Boltzmann ( PB) theory is demonstrated to deteriorate obviously for the same system even if the system parameters considered fall within the validity range of the PB theory in the homogeneously charged surfaces. By applying the tested CDFT, we study the effective electrostatic potential of mean force ( EPMF) between two face-face planar and hard surfaces of zero net charge on which positive and negative charges are separated and considered to present as discontinuous spots on the inside edges of the two surfaces. Main conclusions are summarized as follows: (i) strength of the EPMF in the surface charge separation case is very sensitively and positively correlated with the surface charge separation level and valency of the salt ion. Particularly, the charge separation level and the salt ion valency have a synergistic effect, which makes high limit of the EPMF strength in the surface charge separation case significantly go beyond that of the ideal homogeneously charged surface counterpart at average surface charge density similar to the average surface positive or negative charge density in the charge separation case. (ii) The surface charge distribution patterns mainly influence sign of the EPMF: symmetrical and asymmetrical patterns induce repulsive and attractive (at small distances) EPMF, respectively; but with low valency salt ions and low charge separation level the opposite may be the case. With simultaneous presence of both higher valency cation and anion, the EPMF can be repulsive at intermediate distances for asymmetrical patterns. (iii) Salt ion size has a significant impact, which makes the EPMF tend to become more and more repulsive with the ion diameter regardless of the surface charge distribution patterns and the valency of

Collisionless electrostatic shocks

DEFF Research Database (Denmark)

Andersen, H.K.; Andersen, S.A.; Jensen, Vagn Orla

1970-01-01

An attempt was made in the laboratory to observe the standing collisionless electrostatic shocks in connection with the bow shock of the earth......An attempt was made in the laboratory to observe the standing collisionless electrostatic shocks in connection with the bow shock of the earth...

Emission shaping in fluorescent proteins: role of electrostatics and π-stacking.

Science.gov (United States)

Park, Jae Woo; Rhee, Young Min

2016-02-07

For many decades, simulating the excited state properties of complex systems has been an intriguing but daunting task due to its high computational cost. Here, we apply molecular dynamics based techniques with interpolated potential energy surfaces toward calculating fluorescence spectra of the green fluorescent protein (GFP) and its variants in a statistically meaningful manner. With the GFP, we show that the diverse electrostatic tuning can shape the emission features in many different ways. By computationally modulating the electrostatic interactions between the chromophore phenoxy oxygen and its nearby residues, we demonstrate that we indeed can shift the emission to the blue or to the red side in a predictable manner. We rationalize the shifting effects of individual residues in the GFP based on the responses of both the adiabatic and the diabatic electronic states of the chromophore. We next exhibit that the yellow emitting variant, the Thr203Tyr mutant, generates changes in the electrostatic interactions and an additional π-stacking interaction. These combined effects indeed induce a red shift to emit the fluorescence into the yellow region. With the series of demonstrations, we suggest that our approach can provide sound rationales and useful insights in understanding different responses of various fluorescent complexes, which may be helpful in designing new light emitting proteins and other related systems in future studies.

Modulation of electrostatic interactions to improve controlled drug delivery from nanogels.

Science.gov (United States)

Mauri, Emanuele; Chincarini, Giulia M F; Rigamonti, Riccardo; Magagnin, Luca; Sacchetti, Alessandro; Rossi, Filippo

2017-03-01

The synthesis of nanogels as devices capable to maintain the drug level within a desired range for a long and sustained period of time is a leading strategy in controlled drug delivery. However, with respect to the good results obtained with antibodies and peptides there are a lot of problems related to the quick and uncontrolled diffusion of small hydrophilic molecules through polymeric network pores. For these reasons research community is pointing toward the use of click strategies to reduce release rates of the linked drugs to the polymer chains. Here we propose an alternative method that considers the electrostatic interactions between polymeric chains and drugs to tune the release kinetics from nanogel network. The main advantage of these systems lies in the fact that the carried drugs are not modified and no chemical reactions take place during their loading and release. In this work we synthesized PEG-PEI based nanogels with different protonation degrees and the release kinetics with charged and uncharged drug mimetics (sodium fluorescein, SF, and rhodamine B, RhB) were studied. Moreover, also the effect of counterion used to induce protonation was taken into account in order to build a tunable drug delivery system able to provide multiple release rates with the same device. Copyright © 2016 Elsevier B.V. All rights reserved.

Electrostatics effects in granular materials

Science.gov (United States)

Sarkar, Saurabh; Chaudhuri, Bodhisattwa

2013-06-01

This purpose of this study is to investigate the role of physiochemical properties and operational conditions in determining the electrostatic interactions between two species on a surface under typical industrial conditions. The variables considered for the study were particle type, particle size and shape, loading mass, surface type, angle of inclination of chute, nature and concentration of additive. Triboelectrification of simple and binary mixtures in a simple hopper and chute geometry was observed to be strongly linked to work function and moisture content of the powdered material.

Long-pore Electrostatics in Inward-rectifier Potassium Channels

Science.gov (United States)

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

Nonlinear Electrostatic Steepening of Whistler Waves: The Guiding Factors and Dynamics in Inhomogeneous Systems

Science.gov (United States)

Agapitov, O.; Drake, J. F.; Vasko, I.; Mozer, F. S.; Artemyev, A.; Krasnoselskikh, V.; Angelopoulos, V.; Wygant, J.; Reeves, G. D.

2018-03-01

Whistler mode chorus waves are particularly important in outer radiation belt dynamics due to their key role in controlling the acceleration and scattering of electrons over a very wide energy range. The efficiency of wave-particle resonant interactions is defined by whistler wave properties which have been described by the approximation of plane linear waves propagating through the cold plasma of the inner magnetosphere. However, recent observations of extremely high-amplitude whistlers suggest the importance of nonlinear wave-particle interactions for the dynamics of the outer radiation belt. Oblique chorus waves observed in the inner magnetosphere often exhibit drastically nonsinusoidal (with significant power in the higher harmonics) waveforms of the parallel electric field, presumably due to the feedback from hot resonant electrons. We have considered the nature and properties of such nonlinear whistler waves observed by the Van Allen Probes and Time History of Events and Macroscale Interactions define during Substorms in the inner magnetosphere, and we show that the significant enhancement of the wave electrostatic component can result from whistler wave coupling with the beam-driven electrostatic mode through the resonant interaction with hot electron beams. Being modulated by a whistler wave, the electron beam generates a driven electrostatic mode significantly enhancing the parallel electric field of the initial whistler wave. We confirm this mechanism using a self-consistent particle-in-cell simulation. The nonlinear electrostatic component manifests properties of the beam-driven electron acoustic mode and can be responsible for effective electron acceleration in the inhomogeneous magnetic field.

Development of an Electrostatically Clean Solar Array Panel

Science.gov (United States)

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

2000-01-01

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

Edutainment Science: Electrostatics

Science.gov (United States)

Ahlers, Carl

2009-01-01

Electrostatics should find a special place in all primary school science curricula. It is a great learning area that reinforces the basics that underpin electricity and atomic structure. Furthermore, it has many well documented hands-on activities. Unfortunately, the "traditional" electrostatics equipment such as PVC rods, woollen cloths, rabbit…

MPBEC, a Matlab Program for Biomolecular Electrostatic Calculations

OpenAIRE

Vergara-Perez, Sandra; Marucho, Marcelo

2015-01-01

One of the most used and efficient approaches to compute electrostatic properties of biological systems is to numerically solve the Poisson-Boltzmann (PB) equation. There are several software packages available that solve the PB equation for molecules in aqueous electrolyte solutions. Most of these software packages are useful for scientists with specialized training and expertise in computational biophysics. However, the user is usually required to manually take several important choices, de...

Roles of electrostatics and conformation in protein-crystal interactions.

Directory of Open Access Journals (Sweden)

Paul V Azzopardi

2010-02-01

Full Text Available In vitro studies have shown that the phosphoprotein osteopontin (OPN inhibits the nucleation and growth of hydroxyapatite (HA and other biominerals. In vivo, OPN is believed to prevent the calcification of soft tissues. However, the nature of the interaction between OPN and HA is not understood. In the computational part of the present study, we used molecular dynamics simulations to predict the adsorption of 19 peptides, each 16 amino acids long and collectively covering the entire sequence of OPN, to the {100} face of HA. This analysis showed that there is an inverse relationship between predicted strength of adsorption and peptide isoelectric point (P<0.0001. Analysis of the OPN sequence by PONDR (Predictor of Naturally Disordered Regions indicated that OPN sequences predicted to adsorb well to HA are highly disordered. In the experimental part of the study, we synthesized phosphorylated and non-phosphorylated peptides corresponding to OPN sequences 65-80 (pSHDHMDDDDDDDDDGD and 220-235 (pSHEpSTEQSDAIDpSAEK. In agreement with the PONDR analysis, these were shown by circular dichroism spectroscopy to be largely disordered. A constant-composition/seeded growth assay was used to assess the HA-inhibiting potencies of the synthetic peptides. The phosphorylated versions of OPN65-80 (IC(50 = 1.93 microg/ml and OPN220-235 (IC(50 = 1.48 microg/ml are potent inhibitors of HA growth, as is the nonphosphorylated version of OPN65-80 (IC(50 = 2.97 microg/ml; the nonphosphorylated version of OPN220-235 has no measurable inhibitory activity. These findings suggest that the adsorption of acidic proteins to Ca2+-rich crystal faces of biominerals is governed by electrostatics and is facilitated by conformational flexibility of the polypeptide chain.

Analytical solutions of the electrostatically actuated curled beam problem

KAUST Repository

Younis, Mohammad I.

2014-07-24

This works presents analytical expressions of the electrostatically actuated initially deformed cantilever beam problem. The formulation is based on the continuous Euler-Bernoulli beam model combined with a single-mode Galerkin approximation. We derive simple analytical expressions for two commonly observed deformed beams configurations: the curled and tilted configurations. The derived analytical formulas are validated by comparing their results to experimental data and numerical results of a multi-mode reduced order model. The derived expressions do not involve any complicated integrals or complex terms and can be conveniently used by designers for quick, yet accurate, estimations. The formulas are found to yield accurate results for most commonly encountered microbeams of initial tip deflections of few microns. For largely deformed beams, we found that these formulas yield less accurate results due to the limitations of the single-mode approximation. In such cases, multi-mode reduced order models are shown to yield accurate results. © 2014 Springer-Verlag Berlin Heidelberg.

Effects of feed solution chemistry on low pressure reverse osmosis filtration of cesium and strontium

Energy Technology Data Exchange (ETDEWEB)

Ding, Shiyuan, E-mail: dingshiyuan@bnu.edu.cn [State Key Laboratory of Water Environment Simulation, School of Environment, Beijing Normal University, No. 19, Xinjiekouwai Street, Haidian District, Beijing 100875 (China); Yang, Yu, E-mail: yangyu@bnu.edu.cn [State Key Laboratory of Water Environment Simulation, School of Environment, Beijing Normal University, No. 19, Xinjiekouwai Street, Haidian District, Beijing 100875 (China); Huang, Haiou, E-mail: huanghaiou@bnu.edu.cn [State Key Laboratory of Water Environment Simulation, School of Environment, Beijing Normal University, No. 19, Xinjiekouwai Street, Haidian District, Beijing 100875 (China); Liu, Hengchen, E-mail: 799599501@qq.com [State Key Laboratory of Water Environment Simulation, School of Environment, Beijing Normal University, No. 19, Xinjiekouwai Street, Haidian District, Beijing 100875 (China); Hou, Li-an, E-mail: houlian678@hotmail.com [State Key Laboratory of Water Environment Simulation, School of Environment, Beijing Normal University, No. 19, Xinjiekouwai Street, Haidian District, Beijing 100875 (China); Xi’an High-Tech Institute, No. 2, Tongxin Street, Baqiao District, Xi’an 710025 (China)

2015-08-30

Highlights: • A low pressure spiral wound RO membrane can reject Cs and Sr efficiently. • The rejection of Cs and Sr is dependent on feed pH and co-existing ions. • Donnan exclusion and electrostatic interaction govern the rejection of Cs and Sr. • The differences of filtration mechanism were influenced by the size of ions. • Sr could strengthen the irreversible membrane fouling resistance with HA. - Abstract: The objective of this study was to identify the removal mechanisms of radionuclides by reverse osmosis (RO) membranes under conditions relevant to full-scale water treatment. For this purpose, the effects of feed solution chemistry on the removal of Cs and Sr by a low pressure RO system was investigated by systematically varying membrane surface charge, ionic composition, and organic matter concentrations. The results showed that the effects of solution chemistry on the filtration of Cs and Sr were related to their hydrated ionic radius, resulting in the predominance of the Donnan’s effect and electrostatic interactions, respectively. Consequently, the rejection of Cs increased more pronouncedly than Sr with the increases of feed concentration. Due to the Donnan’s effect, different anions decreased the rejection of Cs to different extents in accordance to the order of anions’ radii as SO{sub 4}{sup 2−} > Cl{sup −} > NO{sub 3}{sup −} > F{sup −}. The variations in Sr rejection were influenced by the electrostatic interactions between Sr{sup 2+} and the membrane. In addition, humic acid (HA) lowered the rejection of Cs and caused significant membrane flux decline, but did not change the rejection of Sr. Sr also aggravated HA fouling of the membrane.

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

Energy Technology Data Exchange (ETDEWEB)

Cong, Jiaojiao; Chen, Yuze; Luo, Jing, E-mail: jingluo19801007@126.com; Liu, Xiaoya

2014-10-15

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{sup −4} to 1.2×10{sup −3} M with the detect limit of 5×10{sup −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. - Graphical abstract: A novel graphene/polyaniline (CCG/PANI) film was prepared by layer-by-layer assembly. - Highlights: • A novel graphene/polyaniline (CCG/PANI) film was prepared by layer-by-layer assembly. • The water dispersible and negatively charged graphene (CCG) was used as building block. • CCG was achieved through partly reduced graphene oxide with carboxyl group on its surface. • CCG/PANI film kept

Development of coaxial speaker-like non-contact electrostatic sensor for aviation engine exhaust electrostatic character research

Directory of Open Access Journals (Sweden)

Du Zhaoheng

2015-01-01

Full Text Available Electrostatic sensor is the most important equipment in aero-engine exhaust electrostatic character research. By comparing a variety of sensor test programs, the coaxial speaker-like noncontact electrostatic sensor program is proposed. Numerical simulation analysis indicates the electric field distribution of electrostatic sensor, the influence principle of gap width, outer diameter, center diameter, angle and other factors on the sensor capacitance values which identify the key indicators of electrostatic sensor. The experiment test shows that the simulation analysis is in good agreement with the experimental results.

Continuum Electrostatics Approaches to Calculating pKas and Ems in Proteins.

Science.gov (United States)

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.

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

Directory of Open Access Journals (Sweden)

U Hyeok Choi

2017-10-01

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

Electrostatic Interactions Govern "Odd/Even" Effects in Water-Induced Gemini Surfactant Self-Assembly.

Science.gov (United States)

Mantha, Sriteja; McDaniel, Jesse G; Perroni, Dominic V; Mahanthappa, Mahesh K; Yethiraj, Arun

2017-01-26

Gemini surfactants comprise two single-tailed surfactants connected by a linker at or near the hydrophilic headgroup. They display a variety of water-concentration-dependent lyotropic liquid crystal morphologies that are sensitive to surfactant molecular structure and the nature of the headgroups and counterions. Recently, an interesting dependence of the aqueous-phase behavior on the length of the linker has been discovered; odd-numbered linker length surfactants exhibit characteristically different phase diagrams than even-numbered linker surfactants. In this work, we investigate this "odd/even effect" using computer simulations, focusing on experimentally studied gemini dicarboxylates with Na + counterions, seven nonterminal carbon atoms in the tails, and either three, four, five, or six carbon atoms in the linker (denoted Na-73, Na-74, Na-75, and Na-76, respectively). We find that the relative electrostatic repulsion between headgroups in the different morphologies is correlated with the qualitative features of the experimental phase diagrams, predicting destabilization of hexagonal phases as the cylinders pack close together at low water content. Significant differences in the relative headgroup orientations of Na-74 and Na-76 compared to those of Na-73 and Na-75 surfactants lead to differences in linker-linker packing and long-range headgroup-headgroup electrostatic repulsion, which affects the delicate electrostatic balance between the hexagonal and gyroid phases. Much of the fundamental insight presented in this work is enabled by the ability to computationally construct and analyze metastable phases that are not observable in experiments.

A Study of Electrostatic Charge on Insulating Film by Electrostatic Force Microscopy

International Nuclear Information System (INIS)

Kikunaga, K; Toosaka, K; Kamohara, T; Sakai, K; Nonaka, K

2011-01-01

Electrostatic charge properties on polypropylene film have been characterized by atomic force microscopy and electrostatic force microscopy. The measurements have been carried out after the polypropylene film was electrified by contact and separation process in an atmosphere of controlled humidity. The negative and positive charge in concave surface has been observed. The correlation between concave surface and charge position suggests that the electrostatic charges could be caused by localized contact. On the other hand, positive charge on a flat surface has been observed. The absence of a relationship between surface profile and charge position suggests that the electrostatic charge should be caused by discharge during the separation process. The spatial migration of other positive charges through surface roughness has been observed. The results suggest that there could be some electron traps on the surface roughness and some potentials on the polypropylene film.

A theoretical response of the electrostatic parallel plate to constant and low-frequency accelerations

International Nuclear Information System (INIS)

Lee, Ki Bang

2009-01-01

A theoretical response of an electrostatic gap-closing actuator based on parallel plates to constant and low-frequency accelerations has been derived as a function of the applied acceleration and voltage. The nonlinear equation of motion is obtained in a dimensionless form from the fact that the inertial and damping forces are neglected at a frequency much less than the resonant frequency of the parallel plate, and thereafter the nonlinear equation is solved for the stable inter-plate gap at the acceleration and voltage. From the derived solution, the pull-in acceleration is obtained as a function of the applied voltage, and the pull-in voltage is also expressed as a function of the acceleration. The closed-form solution is validated by comparison with a numerical solution. The theoretical solution is in excellent agreement with the numerical results when the actuator is exposed to a constant acceleration as well as a low-frequency acceleration. The theoretical solution and pull-in acceleration and voltage thus provide guidance to prescribe operational constraints for devices that use the parallel plate actuator and to predict the response of the electrostatic gap-closing parallel plates to constant and low-frequency acceleration

Electrostatic accelerators

CERN Document Server

Hinterberger, F

2006-01-01

The principle of electrostatic accelerators is presented. We consider Cockcroft– Walton, Van de Graaff and Tandem Van de Graaff accelerators. We resume high voltage generators such as cascade generators, Van de Graaff band generators, Pelletron generators, Laddertron generators and Dynamitron generators. The speci c features of accelerating tubes, ion optics and methods of voltage stabilization are described. We discuss the characteristic beam properties and the variety of possible beams. We sketch possible applications and the progress in the development of electrostatic accelerators.

Treating electrostatics with Wolf summation in combined quantum mechanical and molecular mechanical simulations.

Science.gov (United States)

Ojeda-May, Pedro; Pu, Jingzhi

2015-11-07

The Wolf summation approach [D. Wolf et al., J. Chem. Phys. 110, 8254 (1999)], in the damped shifted force (DSF) formalism [C. J. Fennell and J. D. Gezelter, J. Chem. Phys. 124, 234104 (2006)], is extended for treating electrostatics in combined quantum mechanical and molecular mechanical (QM/MM) molecular dynamics simulations. In this development, we split the QM/MM electrostatic potential energy function into the conventional Coulomb r(-1) term and a term that contains the DSF contribution. The former is handled by the standard machinery of cutoff-based QM/MM simulations whereas the latter is incorporated into the QM/MM interaction Hamiltonian as a Fock matrix correction. We tested the resulting QM/MM-DSF method for two solution-phase reactions, i.e., the association of ammonium and chloride ions and a symmetric SN2 reaction in which a methyl group is exchanged between two chloride ions. The performance of the QM/MM-DSF method was assessed by comparing the potential of mean force (PMF) profiles with those from the QM/MM-Ewald and QM/MM-isotropic periodic sum (IPS) methods, both of which include long-range electrostatics explicitly. For ion association, the QM/MM-DSF method successfully eliminates the artificial free energy drift observed in the QM/MM-Cutoff simulations, in a remarkable agreement with the two long-range-containing methods. For the SN2 reaction, the free energy of activation obtained by the QM/MM-DSF method agrees well with both the QM/MM-Ewald and QM/MM-IPS results. The latter, however, requires a greater cutoff distance than QM/MM-DSF for a proper convergence of the PMF. Avoiding time-consuming lattice summation, the QM/MM-DSF method yields a 55% reduction in computational cost compared with the QM/MM-Ewald method. These results suggest that, in addition to QM/MM-IPS, the QM/MM-DSF method may serve as another efficient and accurate alternative to QM/MM-Ewald for treating electrostatics in condensed-phase simulations of chemical reactions.

Clustering of HIV-1 Subtypes Based on gp120 V3 Loop electrostatic properties

International Nuclear Information System (INIS)

López de Victoria, Aliana; Kieslich, Chris A; Rizos, Apostolos K; Krambovitis, Elias; Morikis, Dimitrios

2012-01-01

The V3 loop of the glycoprotein gp120 of HIV-1 plays an important role in viral entry into cells by utilizing as coreceptor CCR5 or CXCR4, and is implicated in the phenotypic tropisms of HIV viruses. It has been hypothesized that the interaction between the V3 loop and CCR5 or CXCR4 is mediated by electrostatics. We have performed hierarchical clustering analysis of the spatial distributions of electrostatic potentials and charges of V3 loop structures containing consensus sequences of HIV-1 subtypes. Although the majority of consensus sequences have a net charge of +3, the spatial distribution of their electrostatic potentials and charges may be a discriminating factor for binding and infectivity. This is demonstrated by the formation of several small subclusters, within major clusters, which indicates common origin but distinct spatial details of electrostatic properties. Some of this information may be present, in a coarse manner, in clustering of sequences, but the spatial details are largely lost. We show the effect of ionic strength on clustering of electrostatic potentials, information that is not present in clustering of charges or sequences. We also make correlations between clustering of electrostatic potentials and net charge, coreceptor selectivity, global prevalence, and geographic distribution. Finally, we interpret coreceptor selectivity based on the N 6 X 7 T 8 |S 8 X 9 sequence glycosylation motif, the specific positive charge location according to the 11/24/25 rule, and the overall charge and electrostatic potential distribution. We propose that in addition to the sequence and the net charge of the V3 loop of each subtype, the spatial distributions of electrostatic potentials and charges may also be important factors for receptor recognition and binding and subsequent viral entry into cells. This implies that the overall electrostatic potential is responsible for long-range recognition of the V3 loop with coreceptors CCR5/CXCR4, whereas the charge

Clustering of HIV-1 Subtypes Based on gp120 V3 Loop electrostatic properties

Directory of Open Access Journals (Sweden)

López de Victoria Aliana

2012-02-01

Full Text Available Abstract Background The V3 loop of the glycoprotein gp120 of HIV-1 plays an important role in viral entry into cells by utilizing as coreceptor CCR5 or CXCR4, and is implicated in the phenotypic tropisms of HIV viruses. It has been hypothesized that the interaction between the V3 loop and CCR5 or CXCR4 is mediated by electrostatics. We have performed hierarchical clustering analysis of the spatial distributions of electrostatic potentials and charges of V3 loop structures containing consensus sequences of HIV-1 subtypes. Results Although the majority of consensus sequences have a net charge of +3, the spatial distribution of their electrostatic potentials and charges may be a discriminating factor for binding and infectivity. This is demonstrated by the formation of several small subclusters, within major clusters, which indicates common origin but distinct spatial details of electrostatic properties. Some of this information may be present, in a coarse manner, in clustering of sequences, but the spatial details are largely lost. We show the effect of ionic strength on clustering of electrostatic potentials, information that is not present in clustering of charges or sequences. We also make correlations between clustering of electrostatic potentials and net charge, coreceptor selectivity, global prevalence, and geographic distribution. Finally, we interpret coreceptor selectivity based on the N6X7T8|S8X9 sequence glycosylation motif, the specific positive charge location according to the 11/24/25 rule, and the overall charge and electrostatic potential distribution. Conclusions We propose that in addition to the sequence and the net charge of the V3 loop of each subtype, the spatial distributions of electrostatic potentials and charges may also be important factors for receptor recognition and binding and subsequent viral entry into cells. This implies that the overall electrostatic potential is responsible for long-range recognition of the V3

Vibrational Stark Effect of the Electric-Field Reporter 4-Mercaptobenzonitrile as a Tool for Investigating Electrostatics at Electrode/SAM/Solution Interfaces

Directory of Open Access Journals (Sweden)

Peter Hildebrandt

2012-06-01

Full Text Available 4-mercaptobenzonitrile (MBN in self-assembled monolayers (SAMs on Au and Ag electrodes was studied by surface enhanced infrared absorption and Raman spectroscopy, to correlate the nitrile stretching frequency with the local electric field exploiting the vibrational Stark effect (VSE. Using MBN SAMs in different metal/SAM interfaces, we sorted out the main factors controlling the nitrile stretching frequency, which comprise, in addition to external electric fields, the metal-MBN bond, the surface potential, and hydrogen bond interactions. On the basis of the linear relationships between the nitrile stretching and the electrode potential, an electrostatic description of the interfacial potential distribution is presented that allows for determining the electric field strengths on the SAM surface, as well as the effective potential of zero-charge of the SAM-coated metal. Comparing this latter quantity with calculated values derived from literature data, we note a very good agreement for Au/MBN but distinct deviations for Ag/MBN which may reflect either the approximations and simplifications of the model or the uncertainty in reported structural parameters for Ag/MBN. The present electrostatic model consistently explains the electric field strengths for MBN SAMs on Ag and Au as well as for thiophenol and mercaptohexanoic acid SAMs with MBN incorporated as a VSE reporter.

Interpreting the Coulomb-field approximation for generalized-Born electrostatics using boundary-integral equation theory.

Science.gov (United States)

Bardhan, Jaydeep P

2008-10-14

The importance of molecular electrostatic interactions in aqueous solution has motivated extensive research into physical models and numerical methods for their estimation. The computational costs associated with simulations that include many explicit water molecules have driven the development of implicit-solvent models, with generalized-Born (GB) models among the most popular of these. In this paper, we analyze a boundary-integral equation interpretation for the Coulomb-field approximation (CFA), which plays a central role in most GB models. This interpretation offers new insights into the nature of the CFA, which traditionally has been assessed using only a single point charge in the solute. The boundary-integral interpretation of the CFA allows the use of multiple point charges, or even continuous charge distributions, leading naturally to methods that eliminate the interpolation inaccuracies associated with the Still equation. This approach, which we call boundary-integral-based electrostatic estimation by the CFA (BIBEE/CFA), is most accurate when the molecular charge distribution generates a smooth normal displacement field at the solute-solvent boundary, and CFA-based GB methods perform similarly. Conversely, both methods are least accurate for charge distributions that give rise to rapidly varying or highly localized normal displacement fields. Supporting this analysis are comparisons of the reaction-potential matrices calculated using GB methods and boundary-element-method (BEM) simulations. An approximation similar to BIBEE/CFA exhibits complementary behavior, with superior accuracy for charge distributions that generate rapidly varying normal fields and poorer accuracy for distributions that produce smooth fields. This approximation, BIBEE by preconditioning (BIBEE/P), essentially generates initial guesses for preconditioned Krylov-subspace iterative BEMs. Thus, iterative refinement of the BIBEE/P results recovers the BEM solution; excellent agreement

Electrostatics in Chemistry

Indian Academy of Sciences (India)

characteristics and applications of the electrostatic potential of many-electron atoms, ions and molecules are discussed. Electrostatic Potential of Atoms and Singly. Charged ..... [6] R K Pathak and S R Gadre,J. Chat. Phys., 93, 1770, 1990. [7] S R Gadre, S A Kalkarni and I H Shrivastava,J. Chern. Phys., 96,52;3,. 1992. ~ .1.

Dynamical interactions between solute and solvent studied by nonlinear infrared spectroscopy

International Nuclear Information System (INIS)

Ohta, K.; Tominaga, K.

2006-01-01

Interactions between solute and solvent play an important role in chemical reaction dynamics and in many relaxation processes in condensed phases. Recently third-order nonlinear infrared (IR) spectroscopy has shown to be useful to investigate solute-solvent interaction and dynamics of the vibrational transition. These studies provide detailed information on the energy relaxation of the vibrationally excited state, and the time scale and the magnitude of the time correlation functions of the vibrational frequency fluctuations. In this work we have studied vibrational energy relaxation (VER) of solutions and molecular complexes by nonlinear IR spectroscopy, especially IR pump-probe method, to understand the microscopic interactions in liquids. (authors)

Role of electrostatic interactions on the transport of druglike molecules in hydrogel-based articular cartilage mimics

DEFF Research Database (Denmark)

Ye, Fengbin; Baldursdottir, Stefania G.; Hvidt, Søren

2016-01-01

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...... 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...... 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...

Lunar electrostatic effects and protection

International Nuclear Information System (INIS)

Sun, Yongwei; Yuan, Qingyun; Xiong, Jiuliang

2013-01-01

The space environment and features on the moon surface are factors in strong electrostatic electrification. Static electricity will be produced in upon friction between lunar soil and detectors or astronauts on the lunar surface. Lunar electrostatic environment effects from lunar exploration equipment are very harmful. Lunar dust with electrostatic charge may enter the equipment or even cover the instruments. It can affect the normal performance of moon detectors. Owing to the huge environmental differences between the moon and the earth, the electrostatic protection technology on the earth can not be applied. In this paper, we review the electrostatic characteristics of lunar dust, its effects on aerospace equipment and moon static elimination technologies. It was concluded that the effect of charged lunar dust on detectors and astronauts should be completely researched as soon as possible.

Nonautonomous discrete bright soliton solutions and interaction management for the Ablowitz-Ladik equation.

Science.gov (United States)

Yu, Fajun

2015-03-01

We present the nonautonomous discrete bright soliton solutions and their interactions in the discrete Ablowitz-Ladik (DAL) equation with variable coefficients, which possesses complicated wave propagation in time and differs from the usual bright soliton waves. The differential-difference similarity transformation allows us to relate the discrete bright soliton solutions of the inhomogeneous DAL equation to the solutions of the homogeneous DAL equation. Propagation and interaction behaviors of the nonautonomous discrete solitons are analyzed through the one- and two-soliton solutions. We study the discrete snaking behaviors, parabolic behaviors, and interaction behaviors of the discrete solitons. In addition, the interaction management with free functions and dynamic behaviors of these solutions is investigated analytically, which have certain applications in electrical and optical systems.

Effects of RNA branching on the electrostatic stabilization of viruses

NARCIS (Netherlands)

Erdemci-Tandogan, Gonca; Wagner, Jef; Schoot, Paul van der|info:eu-repo/dai/nl/102140618; Podgornik, Rudolf; Zandi, Roya

2016-01-01

Many single-stranded (ss) RNA viruses self assemble from capsid protein subunits and the nucleic acid to form an infectious virion. It is believed that the electrostatic interactions between the negatively charged RNA and the positively charged viral capsid proteins drive the encapsidation, although

Kinetic Theory of quasi-electrostatic waves in non-gyrotropic plasmas

Science.gov (United States)

Arshad, K.; Poedts, S.; Lazar, M.

2017-12-01

The orbital angular momentum (OAM) is a trait of helically phased light or helical (twisted) electric field. Lasers carrying orbital angular momentum (OAM) revolutionized many scientific and technological paradigms like microscopy, imaging and ionospheric radar facility to analyze three dimensional plasma dynamics in ionosphere, ultra-intense twisted laser pulses, twisted gravitational waves and astrophysics. This trend has also been investigated in plasma physics. Laguerre-Gaussian type solutions are predicted for magnetic tornadoes and Alfvénic tornadoes which exhibit spiral, split and ring-like morphologies. The ring shape morphology is ideal to fit the observed solar corona, solar atmosphere and Earth's ionosphere. The orbital angular momentum indicates the mediation of electrostatic and electromagnetic waves in new phenomena like Raman and Brillouin scattering. A few years ago, some new effects have been included in studies of orbital angular momentum in plasma regimes such as wave-particle interaction in the presence of helical electric field. Therefore, kinetic studies are carried out to investigate the Landau damping of the waves and growth of the instabilities in the presence helical electric field carrying orbital angular momentum for the Maxwellian distributed plasmas. Recently, a well suited approach involving a kappa distribution function has been adopted to model the twisted space plasmas. This leads to the development of new theoretical grounds for the study of Lorentzian or kappa distributed twisted Langmuir, ion acoustic, dust ion acoustic and dust acoustic modes. The quasi-electrostatic twisted waves have been studied now for the non-gyrotropic dusty plasmas in the presence of the orbital angular momentum of the helical electric field using Generalized Lorentzian or kappa distribution function. The Laguerre-Gaussian (LG) mode function is employed to decompose the perturbed distribution function and electric field into planar (longitudinal) and

Ions in solution basic principles of chemical interactions

CERN Document Server

Burgess, J

1999-01-01

This outline of the principles and chemical interactions in inorganic solution chemistry delivers a course module in an area of considerable complexity. Problems with solutions and tutorial hints to test comprehension have been added as a feature to check readers' understanding and assist self-study. Exercises and projects are also provided to help readers deepen and extend their knowledge and understanding. Inorganic solution chemistry is treated thoroughly Emphasis is placed upon NMR, UV-VIS, IR Raman spectroscopy, X-ray diffraction, and such topics as acid-base behaviour, stability constants and kinetics.

The influence of screening of the polyion electrostatic potential on the counterion dynamics in polyelectrolyte solutions

Science.gov (United States)

Schipper, F. J. M.; Hollander, J. G.; Leyte, J. C.

1998-10-01

The self-diffusion coefficient of tetra-methylammonium counterion in solutions of polymethacrylic acid in 0953-8984/10/41/004/img1 has been measured over a broad polyion concentration range at a constant degree of neutralization and at different ratios of added monovalent or bivalent salt to polyions. A maximum counterion self-diffusion coefficient was observed as a function of polyion concentration. The value of the self-diffusion coefficient at the maximum did not depend on the valency of the added salt. The maximum was found at lower polymer concentrations and with a higher value, when the ratio of added salt to polyions was increased, as predicted by the Poisson-Boltzmann-Smoluchowski equation in the cylindrical cell model for polyelectrolytes. At higher polyion concentrations a maximum counterion self-diffusion coefficient against the ratio of added salt and polyions was observed, which has not been reported before. Upon increasing this ratio the electrostatic potential of the polyelectrolyte gets screened, leading to an increase of the counterion self-diffusion coefficient. Concentration effects of the added salt on the other hand ultimately lead to a decrease of the counterion self-diffusion coefficient, which explains the occurrence of a maximum.

Computing pKa Values in Different Solvents by Electrostatic Transformation.

Science.gov (United States)

Rossini, Emanuele; Netz, Roland R; Knapp, Ernst-Walter

2016-07-12

We introduce a method that requires only moderate computational effort to compute pKa values of small molecules in different solvents with an average accuracy of better than 0.7 pH units. With a known pKa value in one solvent, the electrostatic transform method computes the pKa value in any other solvent if the proton solvation energy is known in both considered solvents. To apply the electrostatic transform method to a molecule, the electrostatic solvation energies of the protonated and deprotonated molecular species are computed in the two considered solvents using a dielectric continuum to describe the solvent. This is demonstrated for 30 molecules belonging to 10 different molecular families by considering 77 measured pKa values in 4 different solvents: water, acetonitrile, dimethyl sulfoxide, and methanol. The electrostatic transform method can be applied to any other solvent if the proton solvation energy is known. It is exclusively based on physicochemical principles, not using any empirical fetch factors or explicit solvent molecules, to obtain agreement with measured pKa values and is therefore ready to be generalized to other solute molecules and solvents. From the computed pKa values, we obtained relative proton solvation energies, which agree very well with the proton solvation energies computed recently by ab initio methods, and used these energies in the present study.

Structure and dynamics of hyaluronic acid semidilute solutions: a dielectric spectroscopy study.

Science.gov (United States)

Vuletić, T; Dolanski Babić, S; Ivek, T; Grgicin, D; Tomić, S; Podgornik, R

2010-07-01

Dielectric spectroscopy is used to investigate fundamental length scales describing the structure of hyaluronic acid sodium salt (Na-HA) semidilute aqueous solutions. In salt-free regime, the length scale of the relaxation mode detected in MHz range scales with HA concentration as c(HA)(-0.5) and corresponds to the de Gennes-Pfeuty-Dobrynin correlation length of polyelectrolytes in semidilute solution. The same scaling was observed for the case of long, genomic DNA. Conversely, the length scale of the mode detected in kilohertz range also varies with HA concentration as c(HA)(-0.5) which differs from the case of DNA (c(DNA)(-0.25)). The observed behavior suggests that the relaxation in the kilohertz range reveals the de Gennes-Dobrynin renormalized Debye screening length, and not the average size of the chain, as the pertinent length scale. Similarly, with increasing added salt the electrostatic contribution to the HA persistence length is observed to scale as the Debye length, contrary to scaling pertinent to the Odijk-Skolnick-Fixman electrostatic persistence length observed in the case of DNA. We argue that the observed features of the kilohertz range relaxation are due to much weaker electrostatic interactions that lead to the absence of Manning condensation as well as a rather high flexibility of HA as compared to DNA.

Electrostatics of a Point Charge between Intersecting Planes: Exact Solutions and Method of Images

Science.gov (United States)

Mei, W. N.; Holloway, A.

2005-01-01

In this work, the authors present a commonly used example in electrostatics that could be solved exactly in a conventional manner, yet expressed in a compact form, and simultaneously work out special cases using the method of images. Then, by plotting the potentials and electric fields obtained from these two methods, the authors demonstrate that…

On the solvation of the phosphocholine headgroup in an aqueous propylene glycol solution

Science.gov (United States)

Rhys, Natasha H.; Al-Badri, Mohamed Ali; Ziolek, Robert M.; Gillams, Richard J.; Collins, Louise E.; Lawrence, M. Jayne; Lorenz, Christian D.; McLain, Sylvia E.

2018-04-01

The atomic-scale structure of the phosphocholine (PC) headgroup in 30 mol. % propylene glycol (PG) in an aqueous solution has been investigated using a combination of neutron diffraction with isotopic substitution experiments and computer simulation techniques—molecular dynamics and empirical potential structure refinement. Here, the hydration of the PC headgroup remains largely intact compared with the hydration of this group in a bilayer and in a bulk water solution, with the PG molecules showing limited interactions with the headgroup. When direct PG interactions with PC do occur, they are most likely to coordinate to the 3+N (CH 3 ) motifs. Further, PG does not affect the bulk water structure and the addition of PC does not perturb the PG-solvent interactions. This suggests that the reason why PG is able to penetrate into membranes easily is that it does not form strong-hydrogen bonding or electrostatic interactions with the headgroup allowing it to easily move across the membrane barrier.

Comparative density functional study of the complexes [UO2(CO3)3]4- and [(UO2)3(CO3)6]6- in aqueous solution.

Science.gov (United States)

Schlosser, Florian; Moskaleva, Lyudmila V; Kremleva, Alena; Krüger, Sven; Rösch, Notker

2010-06-28

With a relativistic all-electron density functional method, we studied two anionic uranium(VI) carbonate complexes that are important for uranium speciation and transport in aqueous medium, the mononuclear tris(carbonato) complex [UO(2)(CO(3))(3)](4-) and the trinuclear hexa(carbonato) complex [(UO(2))(3)(CO(3))(6)](6-). Focusing on the structures in solution, we applied for the first time a full solvation treatment to these complexes. We approximated short-range effects by explicit aqua ligands and described long-range electrostatic interactions via a polarizable continuum model. Structures and vibrational frequencies of "gas-phase" models with explicit aqua ligands agree best with experiment. This is accidental because the continuum model of the solvent to some extent overestimates the electrostatic interactions of these highly anionic systems with the bulk solvent. The calculated free energy change when three mono-nuclear complexes associate to the trinuclear complex, agrees well with experiment and supports the formation of the latter species upon acidification of a uranyl carbonate solution.

A Visualization Technique for Accessing Solution Pool in Interactive Methods of Multiobjective Optimization

OpenAIRE

Filatovas, Ernestas; Podkopaev, Dmitry; Kurasova, Olga

2015-01-01

Interactive methods of multiobjective optimization repetitively derive Pareto optimal solutions based on decision maker’s preference information and present the obtained solutions for his/her consideration. Some interactive methods save the obtained solutions into a solution pool and, at each iteration, allow the decision maker considering any of solutions obtained earlier. This feature contributes to the flexibility of exploring the Pareto optimal set and learning about the op...

Electrostatic spray deposition of highly transparent silver nanowire electrode on flexible substrate.

Science.gov (United States)

Kim, Taegeon; Canlier, Ali; Kim, Geun Hong; Choi, Jaeho; Park, Minkyu; Han, Seung Min

2013-02-01

In this work, a modified polyol synthesis by adding KBr and by replacing the AgCl with NaCl seed was used to obtain high quality silver nanowires with long aspect ratios with an average length of 13.5 μm in length and 62.5 nm in diameter. The Ag nanowires suspended in methanol solution after removing any unwanted particles using a glass filter system were then deposited on a flexible polycarbonate substrate using an electrostatic spray system. Transmittance of 92.1% at wavelength of 550 nm with sheet resistance of 20 Ω/sq and haze of 4.9% were measured for the electrostatic sprayed Ag nanowire transparent electrode.

Calorimetric study of interaction of barium hydroxide with diluted solutions of hydrofluoric acid

International Nuclear Information System (INIS)

Kurbanov, A.R.; Sharipov, D.Sh.

1993-01-01

Present article is devoted to calorimetric study of interaction of barium hydroxide with diluted solutions of hydrofluoric acid. The calorimetric study of interaction of barium hydroxide with diluted solutions of hydrofluoric acid was carried out in order to determine the thermal effects of reactions. The results of interaction of Ba(OH) 4 ·8H 2 O with 5, 10, and 20% solution of hydrofluoric acid were considered.

Interplay of Electrostatics and Hydrophobic Effects in the Metamorphic Protein Human Lymphotactin.

Science.gov (United States)

Korkmaz, Elif Nihal; Volkman, Brian F; Cui, Qiang

2015-07-30

The human lymphotactin (hLtn) is a protein that features two native states both of which are physiologically relevant: it is a monomer (hLtn10) at 10 °C with 200 mM salt and a dimer (hLtn40) at 40 °C and without salt. Here we focus on the networks of electrostatic and hydrophobic interactions that display substantial changes upon the conversion from hLtn10 to hLtn40 since they are expected to modulate the relative stability of the two folds. In addition to the Arg 23-Arg 43 interaction discussed in previous work, we find several other like-charge pairs that are likely important to the stability of hLtn10. Free energy perturbation calculations are carried out to explicitly evaluate the contribution of the Arg 23-Arg 43 interaction to the hLtn10 stability. hLtn40 features a larger number of salt bridges, and a set of hydrophobic residues undergo major changes in the solvent accessible surface area between hLtn10 and hLtn40, pointing to their importance to the relative stability of the two folds. We also discuss the use of explicit and implicit solvent simulations for characterizing the conformational ensembles under different solution conditions.

The interaction of lysozyme with caffeine, theophylline and theobromine in solution.

Science.gov (United States)

Zhang, Hong-Mei; Tang, Bo-Ping; Wang, Yan-Qing

2010-10-01

The interactions of lysozyme with caffeine (Caf), theophylline (Tph) and theobromine (Tbr) were investigated using UV-Vis absorption, fluorescence, synchronous fluorescence, and three-dimensional fluorescence spectra techniques. The results revealed that Caf (Tph or Tbr) caused the fluorescence quenching of lysozyme by the formation of Caf (Tph or Tbr)-lysozyme complex. The binding constants (K(A)) and thermodynamic parameters (ΔG°, ΔH°, ΔS°) at two different temperatures, the binding locality, and the binding power were obtained. The results showed that the process of binding Caf (Tph or Tbr) to lysozyme was a spontaneous molecular interaction procedure and the hydrophobic and electrostatic interactions play a major role in stabilizing the complex; The distance r between donor (lysozyme) and acceptor (Caf, Tph or Tbr) was obtained according to fluorescence resonance energy transfer. The effect of Caf (Tph or Tbr) on the conformation of lysozyme was analyzed using synchronous fluorescence and three-dimensional fluorescence spectra techniques. The results showed that the binding of Caf (Tph or Tbr) to lysozyme induced some micro-environmental and conformational changes in lysozyme and disturbed the environment of the polypeptide of lysozyme.

Associative Interactions in Crowded Solutions of Biopolymers Counteract Depletion Effects.

Science.gov (United States)

Groen, Joost; Foschepoth, David; te Brinke, Esra; Boersma, Arnold J; Imamura, Hiromi; Rivas, Germán; Heus, Hans A; Huck, Wilhelm T S

2015-10-14

The cytosol of Escherichia coli is an extremely crowded environment, containing high concentrations of biopolymers which occupy 20-30% of the available volume. Such conditions are expected to yield depletion forces, which strongly promote macromolecular complexation. However, crowded macromolecule solutions, like the cytosol, are very prone to nonspecific associative interactions that can potentially counteract depletion. It remains unclear how the cytosol balances these opposing interactions. We used a FRET-based probe to systematically study depletion in vitro in different crowded environments, including a cytosolic mimic, E. coli lysate. We also studied bundle formation of FtsZ protofilaments under identical crowded conditions as a probe for depletion interactions at much larger overlap volumes of the probe molecule. The FRET probe showed a more compact conformation in synthetic crowding agents, suggesting strong depletion interactions. However, depletion was completely negated in cell lysate and other protein crowding agents, where the FRET probe even occupied slightly more volume. In contrast, bundle formation of FtsZ protofilaments proceeded as readily in E. coli lysate and other protein solutions as in synthetic crowding agents. Our experimental results and model suggest that, in crowded biopolymer solutions, associative interactions counterbalance depletion forces for small macromolecules. Furthermore, the net effects of macromolecular crowding will be dependent on both the size of the macromolecule and its associative interactions with the crowded background.

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

Science.gov (United States)

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.

Dynamical chaos of plasma ions in electrostatic waves

International Nuclear Information System (INIS)

Fasoli, A.; Kleiber, R.; Tran, M.Q.; Paris, P.J.; Skiff, F.

1992-09-01

Chaos generated by the interaction between charged particles and electrostatic plasma waves has been observed in a linear magnetized plasma. The macroscopic wave properties, the kinetic ion dielectric response and the microscopic heating mechanisms have been investigated via optical diagnostic techniques based on laser induced fluorescence. Observations of test-particle dynamical evolution indicate an exponential separation of initially close ion trajectories. (author) 5 figs., 20 refs

Low Mach-number collisionless electrostatic shocks and associated ion acceleration

Science.gov (United States)

Pusztai, I.; TenBarge, J. M.; Csapó, A. N.; Juno, J.; Hakim, A.; Yi, L.; Fülöp, T.

2018-03-01

The existence and properties of low Mach-number (M≳ 1) electrostatic collisionless shocks are investigated with a semi-analytical solution for the shock structure. We show that the properties of the shock obtained in the semi-analytical model can be well reproduced in fully kinetic Eulerian Vlasov-Poisson simulations, where the shock is generated by the decay of an initial density discontinuity. Using this semi-analytical model, we study the effect of the electron-to-ion temperature ratio and the presence of impurities on both the maximum shock potential and the Mach number. We find that even a small amount of impurities can influence the shock properties significantly, including the reflected light ion fraction, which can change several orders of magnitude. Electrostatic shocks in heavy ion plasmas reflect most of the hydrogen impurity ions.

Competing Intramolecular vs. Intermolecular Hydrogen Bonds in Solution

Directory of Open Access Journals (Sweden)

Peter I. Nagy

2014-10-01

Full Text Available A hydrogen bond for a local-minimum-energy structure can be identified according to the definition of the International Union of Pure and Applied Chemistry (IUPAC recommendation 2011 or by finding a special bond critical point on the density map of the structure in the framework of the atoms-in-molecules theory. Nonetheless, a given structural conformation may be simply favored by electrostatic interactions. The present review surveys the in-solution competition of the conformations with intramolecular vs. intermolecular hydrogen bonds for different types of small organic molecules. In their most stable gas-phase structure, an intramolecular hydrogen bond is possible. In a protic solution, the intramolecular hydrogen bond may disrupt in favor of two solute-solvent intermolecular hydrogen bonds. The balance of the increased internal energy and the stabilizing effect of the solute-solvent interactions regulates the new conformer composition in the liquid phase. The review additionally considers the solvent effects on the stability of simple dimeric systems as revealed from molecular dynamics simulations or on the basis of the calculated potential of mean force curves. Finally, studies of the solvent effects on the type of the intermolecular hydrogen bond (neutral or ionic in acid-base complexes have been surveyed.

Thermal management of microelectronics with electrostatic fluid accelerators

International Nuclear Information System (INIS)

Wang, Hsiu-Che; Jewell-Larsen, Nels E.; Mamishev, Alexander V.

2013-01-01

Optimal thermal management is critical in modern consumer electronics. Typically, a thermal management scheme for an electronic system involves several physical principles. In many cases, it is highly desirable to enhance heat transfer at the solid-air interface while maintaining small size of the thermal management solution. The enhancement of heat transfer at the solid-air interface can be achieved by several physical principles. One principle that is getting increased attention of thermal management design engineers is electrostatic fluid acceleration. This paper discusses recent breakthroughs in state-of-the-art of electrostatic fluid accelerators (EFAs). The paper compares and contrasts EFAs’ design and performance metrics to those of other airside cooling technologies used in small form factor applications. Since the energy efficiency, flow rate, and acoustic emissions are highly influenced by the scale of the airside cooling devices, the paper also presents the analysis of fundamental effect of scaling laws on heat transfer performance. The presented review and analysis helps drawing conclusions regarding achievable comparative performance and practicality of using different design approaches and physical principles for different applications. -- Highlights: ► Discuss breakthrough in state-of-the-art of electrostatic fluid accelerators (EFA). ► Compare EFAs' performance metrics to those of other airside cooling technologies. ► Show analysis of fundamental effect of scaling laws on heat transfer performance

Origin of poor doping efficiency in solution processed organic semiconductors.

Science.gov (United States)

Jha, Ajay; Duan, Hong-Guang; Tiwari, Vandana; Thorwart, Michael; Miller, R J Dwayne

2018-05-21

Doping is an extremely important process where intentional insertion of impurities in semiconductors controls their electronic properties. In organic semiconductors, one of the convenient, but inefficient, ways of doping is the spin casting of a precursor mixture of components in solution, followed by solvent evaporation. Active control over this process holds the key to significant improvements over current poor doping efficiencies. Yet, an optimized control can only come from a detailed understanding of electronic interactions responsible for the low doping efficiencies. Here, we use two-dimensional nonlinear optical spectroscopy to examine these interactions in the course of the doping process by probing the solution mixture of doped organic semiconductors. A dopant accepts an electron from the semiconductor and the two ions form a duplex of interacting charges known as ion-pair complexes. Well-resolved off-diagonal peaks in the two-dimensional spectra clearly demonstrate the electronic connectivity among the ions in solution. This electronic interaction represents a well resolved electrostatically bound state, as opposed to a random distribution of ions. We developed a theoretical model to recover the experimental data, which reveals an unexpectedly strong electronic coupling of ∼250 cm -1 with an intermolecular distance of ∼4.5 Å between ions in solution, which is approximately the expected distance in processed films. The fact that this relationship persists from solution to the processed film gives direct evidence that Coulomb interactions are retained from the precursor solution to the processed films. This memory effect renders the charge carriers equally bound also in the film and, hence, results in poor doping efficiencies. This new insight will help pave the way towards rational tailoring of the electronic interactions to improve doping efficiencies in processed organic semiconductor thin films.

Effect of electrostatic interactions on phase stability of cubic phases of biomembranes.

Science.gov (United States)

Li, Shu Jie; Masum, Shah Md; Yamashita, Yuko; Tamba, Yukihiro; Yamazaki, Masahito

2002-06-01

We investigated effect of electrostatic interactions due to surfacecharges on structures and stability of cubic phases of monoolein (MO)membrane using the small-angle X-ray scattering method. Firstly, wechanged the surface charge density of the membrane by usingdioleoylphosphatidic acid (DOPA). As increasing DOPA concentration in themembrane at 30 wt % lipid concentration, a Q(224) to Q(229) phasetransition occurred at 0.6 mol % DOPA, and at and above 25 mol %, DOPA/MOmembranes were in the L(α) phase. NaCl in the bulk phase reduced theeffect of DOPA. These results indicate that as the electrostaticinteractions increase, the most stable phase changes as follows: Q(224)⇒ Q(229) ⇒ L(α). The increase in DOPAconcentration reduced the absolute value of spontaneous curvature of themembrane, | H(0) |. Secondly, we changed the surface charge of themembrane by adding a de novo designed peptide, which has netpositive charges and a binding site on the electrically neutral membraneinterface. The peptide-1 (WLFLLKKK) induced a Q(224) to Q(229)phase transition in the MO membrane at low peptide concentration. As NaClconcentration increases, the MO/peptide-1 membrane changed from Q(229)to Q(224) phase. The increase in peptide-1 concentration reduced |H(0) |. Based on these results, the stability of the cubic phases and themechanism of phase transition between cubic phase and L(α) phase arediscussed.

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

International Nuclear Information System (INIS)

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

2016-01-01

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

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

Science.gov (United States)

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

2016-01-07

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

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

Energy Technology Data Exchange (ETDEWEB)

Fisicaro, G., E-mail: giuseppe.fisicaro@unibas.ch; Goedecker, S. [Department of Physics, University of Basel, Klingelbergstrasse 82, 4056 Basel (Switzerland); Genovese, L. [University of Grenoble Alpes, CEA, INAC-SP2M, L-Sim, F-38000 Grenoble (France); Andreussi, O. [Institute of Computational Science, Università della Svizzera Italiana, Via Giuseppe Buffi 13, CH-6904 Lugano (Switzerland); Theory and Simulations of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Station 12, CH-1015 Lausanne (Switzerland); Marzari, N. [Theory and Simulations of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Station 12, CH-1015 Lausanne (Switzerland)

2016-01-07

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

Effects of solute-solute interactions on protein stability studied using various counterions and dendrimers.

Directory of Open Access Journals (Sweden)

Curtiss P Schneider

Full Text Available Much work has been performed on understanding the effects of additives on protein thermodynamics and degradation kinetics, in particular addressing the Hofmeister series and other broad empirical phenomena. Little attention, however, has been paid to the effect of additive-additive interactions on proteins. Our group and others have recently shown that such interactions can actually govern protein events, such as aggregation. Here we use dendrimers, which have the advantage that both size and surface chemical groups can be changed and therein studied independently. Dendrimers are a relatively new and broad class of materials which have been demonstrated useful in biological and therapeutic applications, such as drug delivery, perturbing amyloid formation, etc. Guanidinium modified dendrimers pose an interesting case given that guanidinium can form multiple attractive hydrogen bonds with either a protein surface or other components in solution, such as hydrogen bond accepting counterions. Here we present a study which shows that the behavior of such macromolecule species (modified PAMAM dendrimers is governed by intra-solvent interactions. Attractive guanidinium-anion interactions seem to cause clustering in solution, which inhibits cooperative binding to the protein surface but at the same time, significantly suppresses nonnative aggregation.

Extraction of uranium with TBP in an electrostatic apparatus

International Nuclear Information System (INIS)

Kalbasi, M.

1980-10-01

An experimental investigation into the utilization of electrostatic energy for solvent extraction of metallic species has been made. Drops were formed at a single nozzle and charged electrically by applying a high d.c. voltage to the nozzle which was arranged to form part of a parallel disc electrode system. After the drops left this electrode zone they travelled through a metallic pipe the purpose of which was to screen the drops from the external electrostatic forces. The liquid system employed in the present work was aqueous uranyl nitrate solution as a dispersed phase and organic tri-n-butyl phosphate (TBP)-diluent as a continuous phase. Uncharged drops were studied in the presence and absence of nitric acid salting agent and in addition both discrete and spray regimes were examined with charged drops. Size, velocity, oscillation motion, charge leakage, actual potential gradient and mass transfer coefficients (reaction rate constants) were studied. A cine camera was used to study the velocity and oscillatory motion of the charged drops moving in the continuous phase in the presence and absence of an electric field. The results of this work suggest that both hydrodynamic and electrostatic forces are responsible for the liquid-liquid extraction rate increase. (author)

Ion sources for electrostatic accelerators

International Nuclear Information System (INIS)

Hellborg, R.

1998-01-01

Maybe the most important part of an electrostatic accelerator system, and also often the most tricky part is the ion source. There has been a rapid growth in activity in ion-source research and development during the last two to three decades. Some of these developments have also been of benefit to electrostatic accelerator users. In this report some of the different types of ion sources used in electrostatic accelerators are described. The list is not complete but more an overview of some of the more commonly used sources. The description is divided into two groups; positive ion sources for single stage electrostatic accelerators and negative ion sources for two stages (i.e. tandem) accelerators

A strong focussing cylindrical electrostatic quadrupole

International Nuclear Information System (INIS)

Sheng Yaochang

1986-01-01

The construction and performance of small cylindrical electrostatic quadrupole, which is installed in JM-400 pulse electrostatic accelerator, are described. This electrostatic quadrupole is not only used in neutron generator, but also suitable for ion injector as well as for low energy electron accelerator

Effect of Buffers on Aqueous Solute-Exclusion Zones around Ion-Exchange Resins

Science.gov (United States)

Zheng, Jian-ming; Wexler, Adam

2009-01-01

Interaction between charged surfaces in aqueous solution is a fundamental feature of colloid science. Theoretically, surface potential falls to half its value at a distance equal to a Debye length, which is typically on the order of tens to hundreds of nanometers. This potential prevents colloids from aggregating. On the other hand, long-range surface effects have been frequently reported. Here we report additional long-range effects. We find that charged latex particles in buffer solutions are uniformly excluded from several-hundred-micron-thick shells surrounding ion-exchange beads. Exclusion is observed whether the beads are charged similarly or oppositely to the particles. Hence, electrostatic interactions between bead and microsphere do not cause particle exclusion. Rather, exclusion may be the consequence of water molecules re-orienting to produce a more ordered structure, which then excludes the particles. PMID:19185312

Electrostatic Detumble of Space Objects

Data.gov (United States)

National Aeronautics and Space Administration — Electrostatic Tractor Technology research explores the harmony of physics and engineering to develop and test electrostatic actuation methods for touchless detumble...

Molecular Theory and the Effects of Solute Attractive Forces on Hydrophobic Interactions.

Science.gov (United States)

Chaudhari, Mangesh I; Rempe, Susan B; Asthagiri, D; Tan, L; Pratt, L R

2016-03-03

The role of solute attractive forces on hydrophobic interactions is studied by coordinated development of theory and simulation results for Ar atoms in water. We present a concise derivation of the local molecular field (LMF) theory for the effects of solute attractive forces on hydrophobic interactions, a derivation that clarifies the close relation of LMF theory to the EXP approximation applied to this problem long ago. The simulation results show that change from purely repulsive atomic solute interactions to include realistic attractive interactions diminishes the strength of hydrophobic bonds. For the Ar-Ar rdfs considered pointwise, the numerical results for the effects of solute attractive forces on hydrophobic interactions are opposite in sign and larger in magnitude than predicted by LMF theory. That comparison is discussed from the point of view of quasichemical theory, and it is suggested that the first reason for this difference is the incomplete evaluation within LMF theory of the hydration energy of the Ar pair. With a recent suggestion for the system-size extrapolation of the required correlation function integrals, the Ar-Ar rdfs permit evaluation of osmotic second virial coefficients B2. Those B2's also show that incorporation of attractive interactions leads to more positive (repulsive) values. With attractive interactions in play, B2 can change from positive to negative values with increasing temperatures. This is consistent with the puzzling suggestions of decades ago that B2 ≈ 0 for intermediate cases of temperature or solute size. In all cases here, B2 becomes more attractive with increasing temperature.

Molecular electrostatic potential and "atoms-in-molecules" analyses of the interplay between π-hole and lone pair···π/X-H···π/metal···π interactions.

Science.gov (United States)

Bauzá, Antonio; Seth, Saikat Kumar; Frontera, Antonio

2018-04-05

Using ab initio calculations, we analyze the interplay between π-hole interactions involving the nitro group of 1,4-dinitrobenzene and lone pair···π (lp···π), C-H···π or metal(M)···π noncovalent interactions. Moreover, we have also used 1,4-phenylenebis(phosphine dioxide) for comparison purposes. Interesting cooperativity effects are found when π-hole (F···N,P) and lp···π/C-H···π/M···π interactions coexist in the same supramolecular assembly. These effects are studied theoretically in terms of energetic and geometric features of the complexes, which are computed by ab initio methods (RI-MP2/def2-TZVP). A charge density analysis using the Bader's theory of "atoms in molecules" is carried out to characterize the interactions and to analyze their strengthening or weakening depending on the variation of charge density at critical points. The importance of electrostatic effects on the mutual influence of the interaction is studied by means of molecular electrostatic potential calculations. By taking advantage of these computational tools, the present study examines interplay of these interactions. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Interaction and dynamics of ambient water adlayers on graphite probed using AFM voltage nanolithography and electrostatic force microscopy

International Nuclear Information System (INIS)

Gowthami, T; Raina, Gargi; Kurra, Narendra

2014-01-01

In this work, we report the impact of the interaction and dynamics of increasing ambient water adlayers on etch patterns on a hydrophobic highly oriented pyrolytic graphite (HOPG) surface obtained using atomic force microscopy (AFM) voltage nanolithography in contact mode by applying a positive bias to the sample. The changes in the dimensions of the etch patterns were investigated as a function of the increasing number of water adlayers present on the HOPG, which is varied by changing the time interval since HOPG cleavage. Changes in the width of the etch patterns and the surrounding water droplets were monitored with time, using intermittent-contact-mode AFM. Electrostatic force microscopy (EFM) has been employed to study the charged nature of the etch patterns and the neighboring water film with time. The width of the etch patterns made on freshly cleaved HOPG shows an increase of ∼33% over 48 h, whereas nine-day-old cleaved HOPG shows a 79% increase over the same period. No changes in the dimensions are observed while imaging in a nitrogen atmosphere soon after lithography. In ambient conditions, the EFM phase shift of the patterns shows a large change of ∼84–88% over 30 h. This study demonstrates the effect of the stored electrostatic energy of a polarized ice-like water adlayer, resulting in changes in the dimensions of the etch patterns long after lithography, whereas liquid-like water droplets do not affect the etch patterns. (paper)

Development of a tandem-electrostatic-quadrupole accelerator facility for BNCT

International Nuclear Information System (INIS)

Kreiner, A.J.; Thatar Vento, V.; Levinas, P.; Bergueiro, J.; Di Paolo, H.; Burlon, A.A.; Kesque, J.M.; Valda, A.A.; Debray, M.E.; Somacal, H.R.; Minsky, D.M.

2009-01-01

In this work we describe the present status of an ongoing project to develop a tandem-electrostatic-quadrupole (TESQ) accelerator facility for accelerator-based (AB) BNCT at the Atomic Energy Commission of Argentina in Buenos Aires. The project final goal is a machine capable of delivering 30 mA of 2.4 MeV protons to be used in conjunction with a neutron production target based on the 7 Li(p,n) 7 Be reaction slightly beyond its resonance at 2.25 MeV. These are the specifications needed to produce sufficiently intense and clean epithermal neutron beams, based on the 7 Li(p,n) 7 Be reaction, to perform BNCT treatment for deep-seated tumors in less than an hour. An electrostatic machine is the technologically simplest and cheapest solution for optimized AB-BNCT. The machine being designed and constructed is a folded TESQ with a high-voltage terminal at 1.2 MV intended to work in air. Such a machine is conceptually shown to be capable of transporting and accelerating a 30 mA proton beam to 2.4 MeV. The general geometric layout, its associated electrostatic fields, and the acceleration tube are simulated using a 3D finite element procedure. The design and construction of the ESQ modules is discussed and their electrostatic fields are investigated. Beam transport calculations through the accelerator are briefly mentioned. Likewise, work related to neutron production targets, strippers, beam shaping assembly and patient treatment room is briefly described.

Development of a tandem-electrostatic-quadrupole accelerator facility for BNCT.

Science.gov (United States)

Kreiner, A J; Thatar Vento, V; Levinas, P; Bergueiro, J; Di Paolo, H; Burlon, A A; Kesque, J M; Valda, A A; Debray, M E; Somacal, H R; Minsky, D M; Estrada, L; Hazarabedian, A; Johann, F; Suarez Sandin, J C; Castell, W; Davidson, J; Davidson, M; Giboudot, Y; Repetto, M; Obligado, M; Nery, J P; Huck, H; Igarzabal, M; Fernandez Salares, A

2009-07-01

In this work we describe the present status of an ongoing project to develop a tandem-electrostatic-quadrupole (TESQ) accelerator facility for accelerator-based (AB) BNCT at the Atomic Energy Commission of Argentina in Buenos Aires. The project final goal is a machine capable of delivering 30 mA of 2.4 MeV protons to be used in conjunction with a neutron production target based on the (7)Li(p,n)(7)Be reaction slightly beyond its resonance at 2.25 MeV. These are the specifications needed to produce sufficiently intense and clean epithermal neutron beams, based on the (7)Li(p,n)(7)Be reaction, to perform BNCT treatment for deep-seated tumors in less than an hour. An electrostatic machine is the technologically simplest and cheapest solution for optimized AB-BNCT. The machine being designed and constructed is a folded TESQ with a high-voltage terminal at 1.2 MV intended to work in air. Such a machine is conceptually shown to be capable of transporting and accelerating a 30 mA proton beam to 2.4 MeV. The general geometric layout, its associated electrostatic fields, and the acceleration tube are simulated using a 3D finite element procedure. The design and construction of the ESQ modules is discussed and their electrostatic fields are investigated. Beam transport calculations through the accelerator are briefly mentioned. Likewise, work related to neutron production targets, strippers, beam shaping assembly and patient treatment room is briefly described.

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

Science.gov (United States)

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

New electrodynamic and electrostatic models with applications to antenna theory, superconductor slots, and lasers

International Nuclear Information System (INIS)

Eggleston, S.W.

1988-01-01

The common set of functions used as a basis for the solution to Helmholtz and Laplace's equations is expanded to include solutions not found in the handbooks. With this complete set of basis functions of integer indexes, a multicentered model is developed using Debye-like potentials for electrodynamics and standard potentials for electrostatics. The resonant modes of the model are the exact solution to a wide variety of thin linear antennas and antenna-like structures, narrow linear gaps in superconductors, microscopic linear lasers, and arbitrary linear charge distributions. The model is applied to a linear antenna of large-diameter, via Pocklington's and Hallen's integral equation. The nonsinusoidal current of this linear antenna of large-diameter is decomposed into idealized components using equal and unequal spacing, and single and many centered linear antennas. Babinet's principal is brought into play to apply the model to gaps in superconductors. The model of a laser is in the microscopic domain, a domain that has not been looked at previously. The electrostatic model allows the modeling of an arbitrary linear charge distribution between two points

Electrostatic Levitator Layout

Science.gov (United States)

1998-01-01

Electrostatic Levitator (ESL) general layout with captions. The ESL uses static electricity to suspend an object (about 2-3 mm in diameter) inside a vacuum chamber while a laser heats the sample until it melts. This lets scientists record a wide range of physical properties without the sample contacting the container or any instruments, conditions that would alter the readings. The Electrostatic Levitator is one of several tools used in NASA's microgravity materials science program.

Effective solutions for monitoring the electrostatic separation of metal and plastic granular waste from electric and electronic equipment.

Science.gov (United States)

Senouci, Khouira; Medles, Karim; Dascalescu, Lucian

2013-02-01

The variability of the quantity and purity of the recovered materials is a serious drawback for the application of electrostatic separation technologies to the recycling of granular wastes. In a series of previous articles we have pointed out how capability and classic control chart concepts could be employed for better mastering the outcome of such processes. In the present work, the multiple exponentially weighted moving average (MEWMA) control chart is introduced and shown to be more effective than the Hotelling T2 chart for monitoring slow varying changes in the electrostatic separation of granular mixtures originating from electric and electronic equipment waste. The operation of the industrial process was simulated by using a laboratory roll-type electrostatic separator and granular samples resulting from shredded electric cable wastes. The 25 tests carried out during the observation phase enabled the calculation of the upper and lower control limits for the two control charts considered in the present study. The 11 additional tests that simulated the monitoring phase pointed out that the MEWMA chart is more effective than Hotelling's T(2) chart in detecting slow varying changes in the outcome of a process. As the reverse is true in the case of abrupt alterations of monitored process performances, simultaneous usage of the two control charts is strongly recommended. While this study focused on a specific electrostatic separation process, using the MEWMA chart together with the well known Hotelling's T(2) chart should be applicable to the statistical control of other complex processes in the field of waste processing.

Electrostatic control by lipids upon the membrane-bound (Na+ + K+)-ATPase.

Science.gov (United States)

Ahrens, M L

1981-04-06

In this paper, the membrane-bound (Na+ + K+)-ATPase from bovine brain is shown to be controlled by electrostatic alterations of the charged lipids surrounding the enzyme. The properties under investigation are the enzymatic activity, activation energy and the response of the enzymatic system to temperature. Arrhenius plots of the ATPase activity are biphasic with a break at temperature Ti. The temperature Ti, the activation energies at temperatures above and below Ti, and the enzymatic activity at any constant temperature have been shown to depend upon the concentrations of alkali and alkaline-earth metal ions in the solution. These electrolyte dependencies are ascribed to changes of electrostatic conditions at the lipids surrounding the ATPase. If the higher electrostatic screening ability of divalent ions is taken into account, the results in the presence of mono- and divalent ions become virtually the same. As a result of this work, it is concluded that electrostatic alterations are transmitted to the ATPase from the lipids of the membrane in which the enzyme is embedded. Inhibition and activation of the enzyme by mono-and divalent metal ions may thus be explained without any auxiliary hypothesis, particularly without postulating specific binding sites for the different ionic species at the protein. In addition, the specific lipid requirement of the ATPase may be understood better in the light of this interpretation.

Electrostatic potential map modelling with COSY Infinity

International Nuclear Information System (INIS)

Maloney, J.A.; Baartman, R.; Planche, T.; Saminathan, S.

2016-01-01

COSY Infinity (Makino and Berz, 2005) is a differential-algebra based simulation code which allows accurate calculation of transfer maps to arbitrary order. COSY’s existing internal procedures were modified to allow electrostatic elements to be specified using an array of field potential data from the midplane. Additionally, a new procedure was created allowing electrostatic elements and their fringe fields to be specified by an analytic function. This allows greater flexibility in accurately modelling electrostatic elements and their fringe fields. Applied examples of these new procedures are presented including the modelling of a shunted electrostatic multipole designed with OPERA, a spherical electrostatic bender, and the effects of different shaped apertures in an electrostatic beam line.

Thermodynamic studies on the interaction of folic acid with bovine serum albumin

International Nuclear Information System (INIS)

Jha, Niki S.; Kishore, Nand

2011-01-01

Research highlights: → Thermodynamics of binding of folic acid with bovine serum albumin studied. → Effect of co-solutes on binding permitted detailed analysis of interactions. → Electrostatic interactions dominate with contribution from hydrogen bonding. → No significant conformational change in protein observed upon drug binding. - Abstract: Binding of the vitamin folic acid with bovine serum albumin (BSA) has been studied using isothermal titration calorimetry (ITC) in combination with fluorescence and circular dichroism spectroscopies. The thermodynamic parameters of binding have been evaluated as a function of temperature, ionic strength, in the presence of nonionic surfactants triton X-100, tetrabutylammonium bromide, and sucrose. The values of the van't Hoff enthalpy calculated from the temperature dependence of the binding constant agree with the calorimetric enthalpies indicating that the binding of folic acid to the BSA is a two state process without involving intermediates. These observations are supported by the intrinsic fluorescence and circular dichroism spectroscopic measurements. With increase in the ionic strength, reduction in the binding affinity of folic acid to BSA is observed suggesting predominance of electrostatic interactions in the binding. The contribution of hydrophobic interactions in the binding is also demonstrated by decrease in the binding affinity in the presence of tetrabutylammonium bromide (TBAB). The value of binding affinity in the presence of sucrose indicates that hydrogen bonding also plays a significant contribution in the complexation process. The calorimetric and spectroscopic results provide quantitative information on the binding of folic acid to BSA and suggest that the binding is dominated by electrostatic interactions with contribution from hydrogen bonding.

Cosmological solutions in string theory with dilaton self interaction potential

International Nuclear Information System (INIS)

Mora, C.; Pimentel, L.O.

2003-01-01

In this work we present homogeneous and isotropic cosmological solutions for the low energy limit of string theory with a self interacting potential for the scalar field. For a potential that is a linear combination of two exponential, a family of exact solutions are found for the different spatial curvatures. Among this family a non singular accelerating solution for positive curvature is singled out and the violation of the energy conditions for that solution is studied, and also its astrophysical consequences. The string coupling for this solution is finite. (Author)

Three dimensional electrostatic solitary waves in a dense magnetoplasma with relativistically degenerate electrons

Energy Technology Data Exchange (ETDEWEB)

Ata-ur-Rahman,; Qamar, A. [Institute of Physics and Electronics, University of Peshawar, Peshawar 25000 (Pakistan); National Centre for Physics, QAU Campus, Shahdrah Valley Road, Islamabad 44000 (Pakistan); Masood, W. [National Centre for Physics, QAU Campus, Shahdrah Valley Road, Islamabad 44000 (Pakistan); COMSATS, Institute of Information Technology, Park Road, Chak Shahzad, Islamabad 44000 (Pakistan); Eliasson, B. [Physics Department, University of Strathclyde, Glasgow G4 0NG, Scotland (United Kingdom)

2013-09-15

In this paper, small but finite amplitude electrostatic solitary waves in a relativistic degenerate magnetoplasma, consisting of relativistically degenerate electrons and non-degenerate cold ions, are investigated. The Zakharov-Kuznetsov equation is derived employing the reductive perturbation technique and its solitary wave solution is analyzed. It is shown that only compressive electrostatic solitary structures can propagate in such a degenerate plasma system. The effects of plasma number density, ion cyclotron frequency, and direction cosines on the profiles of ion acoustic solitary waves are investigated and discussed at length. The relevance of the present investigation vis-a-vis pulsating white dwarfs is also pointed out.

Principles of interactions in non-aqueous electrolyte solutions

NARCIS (Netherlands)

Lyklema, J.

2013-01-01

In this paper a review is presented on the molecular interactions in non-aqueous media of low dielectric permittivity. Qualitative and quantitative distinctions with aqueous solutions are emphasized. The reviewed themes include dispersion forces, dissociation and association equilibria,

Perspectives on electrostatics and conformational motions in enzyme catalysis.

Science.gov (United States)

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

2015-02-17

CONSPECTUS: Enzymes are essential for all living organisms, and their effectiveness as chemical catalysts has driven more than a half century of research seeking to understand the enormous rate enhancements they provide. Nevertheless, a complete understanding of the factors that govern the rate enhancements and selectivities of enzymes remains elusive, due to the extraordinary complexity and cooperativity that are the hallmarks of these biomolecules. We have used a combination of site-directed mutagenesis, pre-steady-state kinetics, X-ray crystallography, nuclear magnetic resonance (NMR), vibrational and fluorescence spectroscopies, resonance energy transfer, and computer simulations to study the implications of conformational motions and electrostatic interactions on enzyme catalysis in the enzyme dihydrofolate reductase (DHFR). We have demonstrated that modest equilibrium conformational changes are functionally related to the hydride transfer reaction. Results obtained for mutant DHFRs illustrated that reductions in hydride transfer rates are correlated with altered conformational motions, and analysis of the evolutionary history of DHFR indicated that mutations appear to have occurred to preserve both the hydride transfer rate and the associated conformational changes. More recent results suggested that differences in local electrostatic environments contribute to finely tuning the substrate pKa in the initial protonation step. Using a combination of primary and solvent kinetic isotope effects, we demonstrated that the reaction mechanism is consistent across a broad pH range, and computer simulations suggested that deprotonation of the active site Tyr100 may play a crucial role in substrate protonation at high pH. Site-specific incorporation of vibrational thiocyanate probes into the ecDHFR active site provided an experimental tool for interrogating these microenvironments and for investigating changes in electrostatics along the DHFR catalytic cycle

Interaction between water-soluble rhodium complex RhCl(CO)(TPPTS)₂ and surfactants probed by spectroscopic methods.

Science.gov (United States)

Zhou, Li-Mei; Guo, Cai-Hong; Fu, Hai-Yan; Jiang, Xiao-Hui; Chen, Hua; Li, Rui-Xiang; Li, Xian-Jun

2012-07-01

The interactions of rhodium complex RhCl(CO)(TPPTS)(2) [TPPTS=P(m-C(6)H(4)SO(3)Na)(3)] with cationic, nonionic, and anionic surfactants have been investigated by UV-vis, fluorescence and (1)H NMR measurements. The presence of four different species of RhCl(CO)(TPPTS)(2) in cationic cetyltrimethylammonium (CTAB) solution has been demonstrated: free rhodium complex, rhodium complex bound to CTAB monomer, rhodium complex bound to CTAB premicelles, rhodium complex bound to CTAB micelles. The spectroscopy data show that RhCl(CO)(TPPTS)(2) can adsorb on the interface of cationic CTAB micelles by strong electrostatic attraction, weakly bind to the nonionic polyoxyethylene (20) sorbitan monolaurate (Tween 20) micelles by hydrophobic interaction, and does not interact with anion sodium dodecyl sulfate (SDS) micelles due to the strong electrostatic repulsion. Copyright © 2012 Elsevier B.V. All rights reserved.

Approximate Solutions of Interactive Dynamic Influence Diagrams Using Model Clustering

DEFF Research Database (Denmark)

Zeng, Yifeng; Doshi, Prashant; Qiongyu, Cheng

2007-01-01

Interactive dynamic influence diagrams (I-DIDs) offer a transparent and semantically clear representation for the sequential decision-making problem over multiple time steps in the presence of other interacting agents. Solving I-DIDs exactly involves knowing the solutions of possible models...

Interrelation of Entropic Contributors to π -Stacking in Solution

Science.gov (United States)

Starodub, Maria A.; Lantushenko, Anastasia O.; Evstigneev, Vladislav P.; Golovchenko, Igor V.; Mykhina, Yulia V.; Savin, Valery V.; Evstigneev, Maxim P.

2016-08-01

The recently published most complete set of thermodynamical data on self- and hetero-complexation of aromatic molecules measured under comparable experimental conditions were analyzed. The main aim of this study is to get insights into contribution of various entropic factors to π -stacking in aqueous solution. It was found that the experimental entropy change on π -stacking is determined by counterbalancing effects of two principal factors, i.e., the hydrophobic interaction (positive contribution) and the loss of degrees of freedom (negative contribution) modulated by the electrostatic contribution. Other factors, including the mixing entropy contribution, were shown to be less important.

APBSmem: a graphical interface for electrostatic calculations at the membrane.

Directory of Open Access Journals (Sweden)

Keith M Callenberg

2010-09-01

Full Text Available Electrostatic forces are one of the primary determinants of molecular interactions. They help guide the folding of proteins, increase the binding of one protein to another and facilitate protein-DNA and protein-ligand binding. A popular method for computing the electrostatic properties of biological systems is to numerically solve the Poisson-Boltzmann (PB equation, and there are several easy-to-use software packages available that solve the PB equation for soluble proteins. Here we present a freely available program, called APBSmem, for carrying out these calculations in the presence of a membrane. The Adaptive Poisson-Boltzmann Solver (APBS is used as a back-end for solving the PB equation, and a Java-based graphical user interface (GUI coordinates a set of routines that introduce the influence of the membrane, determine its placement relative to the protein, and set the membrane potential. The software Jmol is embedded in the GUI to visualize the protein inserted in the membrane before the calculation and the electrostatic potential after completing the computation. We expect that the ease with which the GUI allows one to carry out these calculations will make this software a useful resource for experimenters and computational researchers alike. Three examples of membrane protein electrostatic calculations are carried out to illustrate how to use APBSmem and to highlight the different quantities of interest that can be calculated.

Influence of hydroxypropylmethyl cellulose-sodium laurylsulfate interaction on rheological properties of the solution

Directory of Open Access Journals (Sweden)

Šaletić Jelena V.

2004-01-01

Full Text Available Interactions between the polymers and surfactants in solution have widely been investigated because of their scientific and technological importance. These interactions can be utilized to modify the physicochemical properties of system in many food products, pharmaceutical formulations, personal care products, paints, pesticides, etc. Interaction between nonionic polymer - hydroxypropylmethyl cellulose (HPMC and anionic surfactant - sodium laurylsulfate (SDS in solution has been investigated in this paper by rheological measurements. Rheological measurements are performed by rotational viscometer at 20°C and changes of rheological characteristics of HPMC solutions (0.5-1.5% with increasing SDS concentrations (0-4.0% were determined. The results of these investigations showed that viscosity of the solution is dependant on HPMC-SDS interaction. At particular SDS concentration viscosity increases, reach maximum and after that decreases until reach constant value. From the viscosity changes the characteristic concentrations of SDS, critical aggregation concentration (cac and polymer saturation point (psp, were determined. These concentrations are in linear relationships with HPMC concentrations. Rheological properties of the solution are strong influenced by HPMC-SDS interaction and exhibits more or less pronounced pseudoplastic behavior, which changes to Newtonian one after the psp has been reached.

Advances in electrostatic accelerators

International Nuclear Information System (INIS)

Wegner, H.E.

1975-01-01

Advances in the design and performance of electrostatic accelerators since 1969 are reviewed with special emphasis on the ''forefront'' accelerators that are currently leading in voltage capability. A comparison of the acceleration tube design offered by the National Electrostatics Corporation and the High Voltage Engineering Corporation is also made. Other methods of increasing heavy ion energy by means of dual foil stripping are discussed as well as the performance of a newly developed sputter ion source for the production of negative heavy ions with reliability and flexibility that greatly exceeds all other present systems. Finally, new developments in terms of both booster systems and very high voltage electrostatic accelerators (25 to 60 MV) are discussed. (U.S.)

Enthalpic characteristics of interactions occurring between an ascorbic acid and some saccharides in aqueous solutions

International Nuclear Information System (INIS)

Terekhova, Irina V.; Kulikov, Oleg V.; Titova, Elena S.

2004-01-01

The enthalpies of solution of mono- and disaccharides were measured in water and aqueous ascorbic acid solutions at 298.15 K using a calorimeter of solution. Enthalpies of transfer of saccharides from water to aqueous ascorbic acid solutions were derived, and enthalpic coefficients of pair interaction h xy were calculated according to MacMillan-Mayer theory. Interactions of ascorbic acid with D-fructose and sucrose are energetically favorable and characterized by negative h xy coefficients while h xy for the interactions occurring between ascorbic acid and α-D glucose, D-galactose and maltose are positive. The obtained results are interpreted in terms of the influence of structure and solvation of solutes on the thermodynamic parameters of their interaction in solutions

Electrostatics of DNA-DNA juxtapositions: consequences for type II topoisomerase function

International Nuclear Information System (INIS)

Randall, Graham L; Pettitt, B Montgomery; Buck, Gregory R; Zechiedrich, E Lynn

2006-01-01

Type II topoisomerases resolve problematic DNA topologies such as knots, catenanes, and supercoils that arise as a consequence of DNA replication and recombination. Failure to remove problematic DNA topologies prohibits cell division and can result in cell death or genetic mutation. Such catastrophic consequences make topoisomerases an effective target for antibiotics and anticancer agents. Despite their biological and clinical importance, little is understood about how a topoisomerase differentiates DNA topologies in a molecule that is significantly larger than the topoisomerase itself. It has been proposed that type II topoisomerases recognize angle and curvature between two DNA helices characteristic of knotted and catenated DNA to account for the enzyme's preference to unlink instead of link DNA. Here we consider the electrostatic potential of DNA juxtapositions to determine the possibility of juxtapositions occurring through Brownian diffusion. We found that despite the large negative electrostatic potential formed between two juxtaposed DNA helices, a bulk counterion concentration as small as 50 mM provides sufficient electrostatic screening to prohibit significant interaction beyond an interhelical separation of 3 nm in both hooked and free juxtapositions. This suggests that instead of electrostatics, mechanical forces such as those occurring in anaphase, knots, catenanes, or the writhe of supercoiled DNA may be responsible for the formation of DNA juxtapositions

Driving electrostatic transducers

DEFF Research Database (Denmark)

Nielsen, Dennis; Knott, Arnold; Andersen, Michael A. E.

2013-01-01

Electrostatic transducers represent a very interesting alternative to the traditional inefficient electrodynamic transducers. In order to establish the full potential of these transducers, power amplifiers which fulfill the strict requirements imposed by such loads (high impedance, frequency...... depended, nonlinear and high bias voltage for linearization) must be developed. This paper analyzes power stages and bias configurations suitable for driving an electrostatic transducer. Measurement results of a 300 V prototype amplifier are shown. Measuring THD across a high impedance source is discussed...

Electrical operation of electrostatic precipitators

CERN Document Server

Parker, Ken

2003-01-01

The electrostatic precipitator remains on of the most cost effective means of controlling the emission of particulates from most industrial processes. This book will be of interest to both users and suppliers of electrostatic precipitators as well as advanced students on environmental based courses. The author identifies the physical and engineering basis for the development of electrical equipment for electrostatic precipitators and thoroughly explores the technological factors which optimize the efficiency of the precipitator and hence minimize emissions, as well as future developments in th

Analytic electrostatic solution of an axisymmetric accelerator gap

International Nuclear Information System (INIS)

Boyd, J.K.

1995-01-01

Numerous computer codes calculate beam dynamics of particles traversing an accelerating gap. In order to carry out these calculations the electric field of a gap must be determined. The electric field is obtained from derivatives of the scalar potential which solves Laplace's equation and satisfies the appropriate boundary conditions. An integral approach for the solution of Laplace's equation is used in this work since the objective is to determine the potential and fields without solving on a traditional spatial grid. The motivation is to quickly obtain forces for particle transport, and eliminate the need to keep track of a large number of grid point fields. The problem then becomes one of how to evaluate the appropriate integral. In this work the integral solution has been converted to a finite sum of easily computed functions. Representing the integral solution in this manner provides a readily calculable formulation and avoids a number of difficulties inherent in dealing with an integral that can be weakly convergent in some regimes, and is, in general, highly oscillatory

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

Science.gov (United States)

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.

Interaction of particles with complex electrostatic structures and 3D clusters

International Nuclear Information System (INIS)

Antonova, Tetyana

2007-01-01

Particles of micrometer size externally introduced in plasmas usually find their positions of levitation in the plasma sheath, where the gravity force is compensated by the strong electric field. Here due to electrostatic interaction they form different structures, which are interesting objects for the investigation of strongly coupled systems and critical phenomena. Because of the low damping (e.g. in comparison to colloidal suspension) it is possible to measure the dynamics up to the relevant highest frequency (e.g. Einstein frequency) at the most elementary level of single particle motion. The task of this work was to analyze the three dimensional structure, dynamical processes and the limit of the cooperative behavior in small plasma crystals. In addition to the study of the systems formed, the immersed particles themselves may be used for diagnostics of the plasma environment: estimation of parameters or monitoring of the processes inside plasma. The laboratory experiments are performed in two radio-frequency (RF) plasma reactors with parallel plate electrodes, where the lower electrode is a so-called ''adaptive electrode''. This electrode is segmented into 57 small ''pixels'' independently driven in DC (direct current) and/or RF voltage. When RF voltage is applied to one of these pixels, a bright localized glow, ''secondary plasma ball'', appears above. Three dimensional dust crystals with less than 100 particles are formed inside this ''plasma ball'' - the ideal conditions for the investigation of the transition from cluster systems to collective systems. The investigation of the particle interactions in crystals is performed with an optical diagnostic, which allows determination of all three particle coordinates simultaneously with time resolution of 0.04 sec. The experimental results are: 1. The binary interaction among particles in addition to the repelling Coulomb force exhibits also an attractive part, which is experimentally determined for the first

Interaction of particles with complex electrostatic structures and 3D clusters

Energy Technology Data Exchange (ETDEWEB)

Antonova, Tetyana

2007-10-16

Particles of micrometer size externally introduced in plasmas usually find their positions of levitation in the plasma sheath, where the gravity force is compensated by the strong electric field. Here due to electrostatic interaction they form different structures, which are interesting objects for the investigation of strongly coupled systems and critical phenomena. Because of the low damping (e.g. in comparison to colloidal suspension) it is possible to measure the dynamics up to the relevant highest frequency (e.g. Einstein frequency) at the most elementary level of single particle motion. The task of this work was to analyze the three dimensional structure, dynamical processes and the limit of the cooperative behavior in small plasma crystals. In addition to the study of the systems formed, the immersed particles themselves may be used for diagnostics of the plasma environment: estimation of parameters or monitoring of the processes inside plasma. The laboratory experiments are performed in two radio-frequency (RF) plasma reactors with parallel plate electrodes, where the lower electrode is a so-called 'adaptive electrode'. This electrode is segmented into 57 small 'pixels' independently driven in DC (direct current) and/or RF voltage. When RF voltage is applied to one of these pixels, a bright localized glow, 'secondary plasma ball', appears above. Three dimensional dust crystals with less than 100 particles are formed inside this 'plasma ball' - the ideal conditions for the investigation of the transition from cluster systems to collective systems. The investigation of the particle interactions in crystals is performed with an optical diagnostic, which allows determination of all three particle coordinates simultaneously with time resolution of 0.04 sec. The experimental results are: 1. The binary interaction among particles in addition to the repelling Coulomb force exhibits also an attractive part, which is

Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies

Energy Technology Data Exchange (ETDEWEB)

Horn, Paul R., E-mail: prhorn@berkeley.edu; Mao, Yuezhi; Head-Gordon, Martin, E-mail: mhg@cchem.berkeley.edu [Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, USA and Chemical Sciences Division Lawrence Berkeley National Laboratory Berkeley, California 94720 (United States)

2016-03-21

In energy decomposition analysis of Kohn-Sham density functional theory calculations, the so-called frozen (or pre-polarization) interaction energy contains contributions from permanent electrostatics, dispersion, and Pauli repulsion. The standard classical approach to separate them suffers from several well-known limitations. We introduce an alternative scheme that employs valid antisymmetric electronic wavefunctions throughout and is based on the identification of individual fragment contributions to the initial supersystem wavefunction as determined by an energetic optimality criterion. The density deformations identified with individual fragments upon formation of the initial supersystem wavefunction are analyzed along with the distance dependence of the new and classical terms for test cases that include the neon dimer, ammonia borane, water-Na{sup +}, water-Cl{sup −}, and the naphthalene dimer.

Late time solution for interacting scalar in accelerating spaces

Energy Technology Data Exchange (ETDEWEB)

Prokopec, Tomislav, E-mail: t.prokopec@uu.nl [Institute for Theoretical Physics, Spinoza Institute and EMME$\\Phi$, Utrecht University, Postbus 80.195, Utrecht, 3508 TD The Netherlands (Netherlands)

2015-11-01

We consider stochastic inflation in an interacting scalar field in spatially homogeneous accelerating space-times with a constant principal slow roll parameter ε. We show that, if the scalar potential is scale invariant (which is the case when scalar contains quartic self-interaction and couples non-minimally to gravity), the late-time solution on accelerating FLRW spaces can be described by a probability distribution function (PDF) ρ which is a function of φ/H only, where φ=φ( x-vector ) is the scalar field and H=H(t) denotes the Hubble parameter. We give explicit late-time solutions for ρarrow ρ{sub ∞}(φ/H), and thereby find the order ε corrections to the Starobinsky-Yokoyama result. This PDF can then be used to calculate e.g. various n-point functions of the (self-interacting) scalar field, which are valid at late times in arbitrary accelerating space-times with ε= constant.

Electrostatics-mediated α-chymotrypsin inhibition by functionalized single-walled carbon nanotubes.

Science.gov (United States)

Zhao, Daohui; Zhou, Jian

2017-01-04

The α-chymotrypsin (α-ChT) enzyme is extensively used for studying nanomaterial-induced enzymatic activity inhibition. A recent experimental study reported that carboxylized carbon nanotubes (CNTs) played an important role in regulating the α-ChT activity. In this study, parallel tempering Monte Carlo and molecular dynamics simulations were combined to elucidate the interactions between α-ChT and CNTs in relation to the CNT functional group density. The simulation results indicate that the adsorption and the driving force of α-ChT on different CNTs are contingent on the carboxyl density. Meanwhile, minor secondary structural changes are observed in adsorption processes. It is revealed that α-ChT interacts with pristine CNTs through hydrophobic forces and exhibits a non-competitive characteristic with the active site facing towards the solution; while it binds to carboxylized CNTs with the active pocket through a dominant electrostatic association, which causes enzymatic activity inhibition in a competitive-like mode. These findings are in line with experimental results, and well interpret the activity inhibition of α-ChT at the molecular level. Moreover, this study would shed light on the detailed mechanism of specific recognition and regulation of α-ChT by other functionalized nanomaterials.

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

Energy Technology Data Exchange (ETDEWEB)

Kekenes-Huskey, P. M., E-mail: pkekeneshuskey@ucsd.edu [Department of Pharmacology, University of California San Diego, La Jolla, California 92093-0636 (United States); Gillette, A. K. [Department of Mathematics, University of Arizona, Tucson, Arizona 85721-0089 (United States); McCammon, J. A. [Department of Pharmacology, University of California San Diego, La Jolla, California 92093-0636 (United States); Department of Chemistry, Howard Hughes Medical Institute, University of California San Diego, La Jolla, California 92093-0636 (United States)

2014-05-07

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

Evaluating the effects of cutoffs and treatment of long-range electrostatics in protein folding simulations.

Directory of Open Access Journals (Sweden)

Stefano Piana

Full Text Available The use of molecular dynamics simulations to provide atomic-level descriptions of biological processes tends to be computationally demanding, and a number of approximations are thus commonly employed to improve computational efficiency. In the past, the effect of these approximations on macromolecular structure and stability has been evaluated mostly through quantitative studies of small-molecule systems or qualitative observations of short-timescale simulations of biological macromolecules. Here we present a quantitative evaluation of two commonly employed approximations, using a test system that has been the subject of a number of previous protein folding studies--the villin headpiece. In particular, we examined the effect of (i the use of a cutoff-based force-shifting technique rather than an Ewald summation for the treatment of electrostatic interactions, and (ii the length of the cutoff used to determine how many pairwise interactions are included in the calculation of both electrostatic and van der Waals forces. Our results show that the free energy of folding is relatively insensitive to the choice of cutoff beyond 9 Å, and to whether an Ewald method is used to account for long-range electrostatic interactions. In contrast, we find that the structural properties of the unfolded state depend more strongly on the two approximations examined here.

Interaction of adsorption of reactive yellow 4 from aqueous solutions onto synthesized calcium phosphate

Directory of Open Access Journals (Sweden)

H. El Boujaady

2017-01-01

Full Text Available The interaction of reactive yellow 4 with Apatitic Tricalcium Phosphate (PTCa has been investigated in aqueous medium to understand the mechanism of adsorption and explore the potentiality of this phosphate toward controlling pollution resulting from textile dyes. Transmission electron microscopy (TEM analysis demonstrates that the adsorbent is composed of needle-like nanoparticles and the SAED pattern exhibits spotted sharp and continuous rings that evidence polycrystalline grains. X-ray diffraction results showed that, the crystallinity of the dye decreased after interaction with RY4 indicatating incorporation of the dye into the micropores and macropores of the adsorbent. The results of Fourier transform infrared (FTIR spectroscopy indicate that the adsorption is due to the electrostatic interaction between the –SO3- groups of dye and the surface of the Phosphate. The desorption efficiency was very high at about 99.4%. The presence of calcium ions favored the adsorption of the dye, while the phosphate ions inhibited it.

Radial focusing of a relativistic electron beam in a bipotential electrostatic lens

International Nuclear Information System (INIS)

Genoni, T.C.

1994-01-01

The focusing of a relativistic electron beam in a bipotential electrostatic lens is discussed. An iterative scheme for the solution of the paraxial ray equation is used to derive approximate analytic formulas for the lens parameters and lens transfer matrix elements. The formulas are compared to results of direct numerical integration of the paraxial ray equation

Electrostatic septum, SPS

CERN Multimedia

1975-01-01

To minimize losses during slow extraction towards N- and W-Areas, electrostatic septa in long straight sections 2 an 6 precede the magnetic septa. The 2 electrode plates, visible at the entrance to the septum, provide a vertical electric field to remove the ions created by the circulating beam in the residual gas. Here we see one of the electrostatic septa being assembled by Faustin Emery (left) and Jacques Soubeyran (right), in the clean room of building 867. See also 7501199, 7501201, 7801286 and further explanations there.

Preconceptual design for the electrostatic enclosure

International Nuclear Information System (INIS)

Meyer, L.C.

1992-09-01

This report presents a preconceptual design (design criteria and assumptions) for electrostatic enclosures to be used during buried transuranic waste recovery operations. These electrostatic enclosures (along with the application of dust control products) will provide an in-depth contamination control strategy. As part of this preconceptual design, options for electrostatic curtain design are given including both hardwall and fabric enclosures. Ventilation systems, doors, air locks, electrostatic curtains, and supporting systems also are discussed. In addition to the conceptual design, engineering scale tests are proposed to be run at the Test Reactor Area. The planned engineering scale tests will give final material specifications for full-scale retrieval demonstrations

Interdomain electron transfer in cellobiose dehydrogenase is governed by surface electrostatics.

Science.gov (United States)

Kadek, Alan; Kavan, Daniel; Marcoux, Julien; Stojko, Johann; Felice, Alfons K G; Cianférani, Sarah; Ludwig, Roland; Halada, Petr; Man, Petr

2017-02-01

Cellobiose dehydrogenase (CDH) is a fungal extracellular oxidoreductase which fuels lytic polysaccharide monooxygenase with electrons during cellulose degradation. Interdomain electron transfer between the flavin and cytochrome domain in CDH, preceding the electron flow to lytic polysaccharide monooxygenase, is known to be pH dependent, but the exact mechanism of this regulation has not been experimentally proven so far. To investigate the structural aspects underlying the domain interaction in CDH, hydrogen/deuterium exchange (HDX-MS) with improved proteolytic setup (combination of nepenthesin-1 with rhizopuspepsin), native mass spectrometry with ion mobility and electrostatics calculations were used. HDX-MS revealed pH-dependent changes in solvent accessibility and hydrogen bonding at the interdomain interface. Electrostatics calculations identified these differences to result from charge neutralization by protonation and together with ion mobility pointed at higher electrostatic repulsion between CDH domains at neutral pH. In addition, we uncovered extensive O-glycosylation in the linker region and identified the long-unknown exact cleavage point in papain-mediated domain separation. Transition of CDH between its inactive (open) and interdomain electron transfer-capable (closed) state is shown to be governed by changes in the protein surface electrostatics at the domain interface. Our study confirms that the interdomain electrostatic repulsion is the key factor modulating the functioning of CDH. The results presented in this paper provide experimental evidence for the role of charge repulsion in the interdomain electron transfer in cellobiose dehydrogenases, which is relevant for exploiting their biotechnological potential in biosensors and biofuel cells. Copyright © 2016 Elsevier B.V. All rights reserved.

Motions and electrostatic interactions in natural and semisynthetic myoglobins: a carbon-13 nuclear magnetic resonance study

International Nuclear Information System (INIS)

Maskalick, D.G.

1984-01-01

It is expected that the internal motions of amino acid side chains and protein backbone segments influence and are in turn affected by charge-charge and related interactions, steric constraints, hydrophobic forces, and hydrogen bonding. As an initial test of this theory 13 C-enriched glycine, alanine, and isoleucine have been substituted for the amino terminal valine of sperm whale myoglobin using semisynthetic techniques. 13 C-NMR has been used to analyze the motions of the side chain and the protonation state of the alpha amino group as a function of pH. The addition of a single methyl group to the side chain can alter the alpha amino pK value by as much as 0.3 pH units indicating a delicately balanced set of change-charge interactions between the alpha amino group and the rest of the protein. Further evidence in support of the state theory was found upon examination of the internal motions of seven of nine isoleucine vectors. These motions were extracted from natural abundance 13 C-NMR relaxation data. The results suggest a strong possibility that concerted motions are important. Also, an increase in temperature from 32 0 C to 52 0 C leads to an electrostatically driven tightening of the myoglobin structure as evidenced by no significant increase in motion amplitude of most of the vectors

PREFACE: 13th International Conference on Electrostatics

Science.gov (United States)

Taylor, D. Martin

2011-06-01

Electrostatics 2011 was held in the city of Bangor which is located in North West Wales in an area of outstanding natural beauty close to the Snowdonia mountain range and bordering the Irish Sea. The history of the area goes back into the mists of times, but a continuous technological thread can be traced from the stone- and bronze-age craftsmen, who inhabited the area several thousand years ago, via the civil engineering and fortifications of the Romans and Edward I of England, through Marconi's long-wave trans-Atlantic transmitter near Caernarfon to the conference host. The School of Electronic Engineering at Bangor University has contributed much to the discipline of Electrostatics not only in teaching and research but also in supporting industry. It was a great pleasure for me, therefore, to have the pleasure of welcoming the world's experts in Electrostatics to Bangor in April 2011. In my preface to the Proceedings of Electrostatics 1999, I reported that almost 90 papers were presented. Interestingly, a similar number were presented in 2011 testifying to the importance and endurance of the subject. The all-embracing nature of electrostatics is captured in the pictorial depiction used for the conference logo: a hand-held plasma ball with its close link to gaseous discharges and the superimposed Antarctic aurora highlighting the featured conference themes of atmospheric, planetary and environmental electrostatics. Leading these themes were three invited contributions, the first by Giles Harrison who delivered the Bill Bright Memorial Lecture 'Fair weather atmospheric electricity', Carlos Calle on 'The electrostatic environments of Mars and the Moon' and Istvan Berta on 'Lightning protection - challenges, solutions and questionable steps in the 21st century'. Leading other key sessions were invited papers by Atsushi Ohsawa on 'Statistical analysis of fires and explosions attributed to static electricity over the last 50 years in Japanese industry' and Antonio

A Quantum Dot with Spin-Orbit Interaction--Analytical Solution

Science.gov (United States)

Basu, B.; Roy, B.

2009-01-01

The practical applicability of a semiconductor quantum dot with spin-orbit interaction gives an impetus to study analytical solutions to one- and two-electron quantum dots with or without a magnetic field.

Electrostatic energy of KHF2

NARCIS (Netherlands)

Gool, W. van; Bruinink, J.; Bottelberghs, P.H.

1972-01-01

Electrostatic lattice energies are calculated in KHF2. Fractional charges occurring in the complex anions are treated with a general procedure and the results are compared to a specialized approach reported earlier. Interstitial potentials are calculated to obtain the electrostatic field through

Reducing detrimental electrostatic effects in Casimir-force measurements and Casimir-force-based microdevices

Science.gov (United States)

Xu, Jun; Klimchitskaya, G. L.; Mostepanenko, V. M.; Mohideen, U.

2018-03-01

It is well known that residual electrostatic forces create significant difficulties in precise measurements of the Casimir force and the wide use of Casimir-operated microdevices. We experimentally demonstrate that, with the help of Ar-ion cleaning of the surfaces, it is possible to make electrostatic effects negligibly small compared to the Casimir interaction. Our experimental setup consists of a dynamic atomic force microscope supplemented with an Ar-ion gun and argon reservoir. The residual potential difference between the Au-coated surfaces of a sphere and those of a plate was measured both before and after in situ Ar-ion cleaning. It is shown that this cleaning decreases the magnitude of the residual potential by up to an order of magnitude and makes it almost independent of the separation. The gradient of the Casimir force was measured using ordinary samples subjected to Ar-ion cleaning. The obtained results are shown to be in good agreement both with previous precision measurements using specially selected samples and with theoretical predictions of the Lifshitz theory. The conclusion is made that the suggested method of in situ Ar-ion cleaning is effective in reducing the electrostatic effects and therefore is a great resource for experiments on measuring the Casimir interaction and for Casimir-operated microdevices.

A Mesoscopic Model for Protein-Protein Interactions in Solution

OpenAIRE

Lund, Mikael; Jönsson, Bo

2003-01-01

Protein self-association may be detrimental in biological systems, but can be utilized in a controlled fashion for protein crystallization. It is hence of considerable interest to understand how factors like solution conditions prevent or promote aggregation. Here we present a computational model describing interactions between protein molecules in solution. The calculations are based on a molecular description capturing the detailed structure of the protein molecule using x-ray or nuclear ma...

Influence of ionic strength and surfactant concentration on electrostatic surfacial assembly of cetyltrimethylammonium bromide-capped gold nanorods on fully immersed glass.

Science.gov (United States)

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.

Quantitative 3D-KPFM imaging with simultaneous electrostatic force and force gradient detection

International Nuclear Information System (INIS)

Collins, L; Rodriguez, B J; Okatan, M B; Li, Q; Kravenchenko, I I; Lavrik, N V; Kalinin, S V; Jesse, S

2015-01-01

Kelvin probe force microscopy (KPFM) is a powerful characterization technique for imaging local electrochemical and electrostatic potential distributions and has been applied across a broad range of materials and devices. Proper interpretation of the local KPFM data can be complicated, however, by convolution of the true surface potential under the tip with additional contributions due to long range capacitive coupling between the probe (e.g. cantilever, cone, tip apex) and the sample under test. In this work, band excitation (BE)-KPFM is used to negate such effects. In contrast to traditional single frequency KPFM, multifrequency BE-KPFM is shown to afford dual sensitivity to both the electrostatic force and the force gradient detection, analogous to simultaneous amplitude modulated and frequency modulated KPFM imaging. BE-KPFM is demonstrated on a Pt/Au/SiO x test structure and electrostatic force gradient detection is found to lead to an improved lateral resolution compared to electrostatic force detection. Finally, a 3D-KPFM imaging technique is developed. Force volume (FV) BE-KPFM allows the tip–sample distance dependence of the electrostatic interactions (force and force gradient) to be recorded at each point across the sample surface. As such, FVBE-KPFM provides a much needed pathway towards complete tip–sample capacitive de-convolution in KPFM measurements and will enable quantitative surface potential measurements with nanoscale resolution. (paper)

Thermodynamics of hydrogen bonding and van der Waals interactions of organic solutes in solutions of imidazolium based ionic liquids: “Structure-property” relationships

International Nuclear Information System (INIS)

Varfolomeev, Mikhail A.; Khachatrian, Artashes A.; Akhmadeev, Bulat S.; Solomonov, Boris N.

2016-01-01

Highlights: • Solution enthalpies of organic solutes in imidazolium based ionic liquids were measured. • van der Waals interactions scale of imidazolium based ionic liquids was proposed. • Enthalpies of solvation of organic solutes in ionic liquids were determined. • Hydrogen bond enthalpies of organic solutes with ionic liquids were calculated. • Relationships between structure of ionic liquids and thermochemical data were obtained. - Abstract: In the present work thermochemistry of intermolecular interactions of organic compounds in solutions of imidazolium based ionic liquids (ILs) has been studied using solution calorimetry method. Enthalpies of solution at infinite dilution of non-polar (alkanes, aromatic hydrocarbons) and polar (alcohols, amides, and etc.) organic solutes in two ionic liquids 1-butyl-3-methylimidazolium tetrafluoroborate and 1-butyl-3-methylimidazolium trifluoromethanesulfonate were measured at 298.15 K. The scale of van der Waals interactions of imidazolium based ILs has been proposed on the basis of solution enthalpies of n-alkanes in their media. The effect of the cation and anion structure of ILs on the enthalpies of solvation was analyzed. Enthalpies of hydrogen bonding of organic solutes with imidazolium based ILs were determined. It has been shown that these values are close to zero for proton acceptor solutes. At the same time, enthalpies of hydrogen bonding of proton donor solutes with ionic liquids are increased depending the anion: tetrafluoroborate ≈ bis(trifluoromethylsulfonyl)imide < 2-(2-methoxyethoxy)ethyl sulfate < trifluoromethanesulfonate. Enthalpies of van der Waals interactions and hydrogen bonding in the solutions of imidazolium based ionic liquids were compared with the same data for molecular solvents.

Thermodynamics of hydrogen bonding and van der Waals interactions of organic solutes in solutions of imidazolium based ionic liquids: “Structure-property” relationships

Energy Technology Data Exchange (ETDEWEB)

Varfolomeev, Mikhail A., E-mail: vma.ksu@gmail.com; Khachatrian, Artashes A.; Akhmadeev, Bulat S.; Solomonov, Boris N.

2016-06-10

Highlights: • Solution enthalpies of organic solutes in imidazolium based ionic liquids were measured. • van der Waals interactions scale of imidazolium based ionic liquids was proposed. • Enthalpies of solvation of organic solutes in ionic liquids were determined. • Hydrogen bond enthalpies of organic solutes with ionic liquids were calculated. • Relationships between structure of ionic liquids and thermochemical data were obtained. - Abstract: In the present work thermochemistry of intermolecular interactions of organic compounds in solutions of imidazolium based ionic liquids (ILs) has been studied using solution calorimetry method. Enthalpies of solution at infinite dilution of non-polar (alkanes, aromatic hydrocarbons) and polar (alcohols, amides, and etc.) organic solutes in two ionic liquids 1-butyl-3-methylimidazolium tetrafluoroborate and 1-butyl-3-methylimidazolium trifluoromethanesulfonate were measured at 298.15 K. The scale of van der Waals interactions of imidazolium based ILs has been proposed on the basis of solution enthalpies of n-alkanes in their media. The effect of the cation and anion structure of ILs on the enthalpies of solvation was analyzed. Enthalpies of hydrogen bonding of organic solutes with imidazolium based ILs were determined. It has been shown that these values are close to zero for proton acceptor solutes. At the same time, enthalpies of hydrogen bonding of proton donor solutes with ionic liquids are increased depending the anion: tetrafluoroborate ≈ bis(trifluoromethylsulfonyl)imide < 2-(2-methoxyethoxy)ethyl sulfate < trifluoromethanesulfonate. Enthalpies of van der Waals interactions and hydrogen bonding in the solutions of imidazolium based ionic liquids were compared with the same data for molecular solvents.

Simple and cooperative electrostatic binding of amonium ions to phosphate-polyions: NMR, infrared and theoretical study

Czech Academy of Sciences Publication Activity Database

Kříž, Jaroslav; Dybal, Jiří

2004-01-01

Roč. 108, č. 26 (2004), s. 9306-9314 ISSN 1520-6106 R&D Projects: GA AV ČR KSK4050111 Institutional research plan: CEZ:AV0Z4050913 Keywords : cooperative interactions * electrostatic binding * hydrophobic interactions Subject RIV: CD - Macromolecular Chemistry Impact factor: 3.834, year: 2004

Electrostatic analogy for symmetron gravity

Science.gov (United States)

Ogden, Lillie; Brown, Katherine; Mathur, Harsh; Rovelli, Kevin

2017-12-01

The symmetron model is a scalar-tensor theory of gravity with a screening mechanism that suppresses the effect of the symmetron field at high densities characteristic of the Solar System and laboratory scales but allows it to act with gravitational strength at low density on the cosmological scale. We elucidate the screening mechanism by showing that in the quasistatic Newtonian limit there are precise analogies between symmetron gravity and electrostatics for both strong and weak screening. For strong screening we find that large dense bodies behave in a manner analogous to perfect conductors in electrostatics. Based on this analogy we find that the symmetron field exhibits a lightning rod effect wherein the field gradients are enhanced near the ends of pointed or elongated objects. An ellipsoid placed in a uniform symmetron gradient is shown to experience a torque. By symmetry there is no gravitational torque in this case. Hence this effect unmasks the symmetron and might serve as the basis for future laboratory experiments. The symmetron force between a point mass and a large dense body includes a component corresponding to the interaction of the point mass with its image in the larger body. None of these effects have counterparts in the Newtonian limit of Einstein gravity. We discuss the similarities between symmetron gravity and the chameleon model as well as the differences between the two.

Research on electrostatic electrification during jet kerosene spraying

International Nuclear Information System (INIS)

Liu, Quanzhen; Li, Yipeng; Zhang, Wentian; Sun, Keping

2013-01-01

Multiple electrostatic electrifications during aircraft fuelling process may cause a fire disaster or explosion, so study on the protection measure for electrostatic electrification is very important for the security of aircraft fuelling. This paper investigated the electrostatic voltage and charge of the fuel nozzle and metal parts during the fuel spraying by self-designed jet kerosene spraying electrostatic electrification test system. The experimental results indicate that the voltage on the fuel nozzle and metal parts is very dangerous for electrostatic safety if they are not reliably grounded.

Charging and absorption characteristics of small particulates under alternative and electrostatic voltages in an electrostatic precipitator

International Nuclear Information System (INIS)

Jiang Xue-Dong; Xu He; Wang Xin

2014-01-01

The charge quantity of small particulates such as PM2.5 plays a key role in the collection efficiency of an electrostatic precipitator (ESP). Under a single electrostatic voltage, it is difficult to charge and absorb small particulates. A new method of superimposing an alternative voltage on the electrostatic voltage is provided in this paper. Characteristics of small particulates are analyzed under alternative and electrostatic voltages. It is demonstrated that an alternative voltage can significantly improve the collection efficiency in three aspects: preventing anti-corona, increasing the charge quantity of small particulates, and increasing the median particulate size by electric agglomeration. In addition, practical usage with the superposition of alternative voltage is provided, and the results are in agreement with the theoretical analysis. (physics of gases, plasmas, and electric discharges)

Electrostatics in pharmaceutical aerosols for inhalation.

Science.gov (United States)

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.

SMPBS: Web server for computing biomolecular electrostatics using finite element solvers of size modified Poisson-Boltzmann equation.

Science.gov (United States)

Xie, Yang; Ying, Jinyong; Xie, Dexuan

2017-03-30

SMPBS (Size Modified Poisson-Boltzmann Solvers) is a web server for computing biomolecular electrostatics using finite element solvers of the size modified Poisson-Boltzmann equation (SMPBE). SMPBE not only reflects ionic size effects but also includes the classic Poisson-Boltzmann equation (PBE) as a special case. Thus, its web server is expected to have a broader range of applications than a PBE web server. SMPBS is designed with a dynamic, mobile-friendly user interface, and features easily accessible help text, asynchronous data submission, and an interactive, hardware-accelerated molecular visualization viewer based on the 3Dmol.js library. In particular, the viewer allows computed electrostatics to be directly mapped onto an irregular triangular mesh of a molecular surface. Due to this functionality and the fast SMPBE finite element solvers, the web server is very efficient in the calculation and visualization of electrostatics. In addition, SMPBE is reconstructed using a new objective electrostatic free energy, clearly showing that the electrostatics and ionic concentrations predicted by SMPBE are optimal in the sense of minimizing the objective electrostatic free energy. SMPBS is available at the URL: smpbs.math.uwm.edu © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Modeling multicomponent ionic transport in groundwater with IPhreeqc coupling: Electrostatic interactions and geochemical reactions in homogeneous and heterogeneous domains

DEFF Research Database (Denmark)

Muniruzzaman, Muhammad; Rolle, Massimo

2016-01-01

is coupled with the geochemical code PHREEQC-3 by utilizing the IPhreeqc module, thus enabling to perform the geochemical calculations included in the PHREEQC's reaction package. The multicomponent reactive transport code is benchmarked with different 1-D and 2-D transport problems. Successively...... the electrostatic interactions during transport of charged ions in physically and chemically heterogeneous porous media. The modeling approach is based on the local charge balance and on the description of compound-specific and spatially variable diffusive/dispersive fluxes. The multicomponent ionic transport code......, conservative and reactive transport examples are presented to demonstrate the capability of the proposed model to simulate transport of charged species in heterogeneous porous media with spatially variable physical and chemical properties. The results reveal that the Coulombic cross-coupling between dispersive...

Massive bosons interacting with gravity: No standard solutions in Robertson-Walker space-time

International Nuclear Information System (INIS)

Zecca, A.

2009-01-01

The problem of the interaction of boson and gravitational field is formulated in the Robertson-Walker space-time. It consist the simultaneous solution of the boson and of the Einstein field equation whose source is the energy momentum tensor of the boson field. By direct verification it is shown that the problem does not admit solutions in the class of massive standard solutions, previously determined, of the boson field equation. Also there cannot be solutions, in case of massive interacting boson, that are superpositions of standard solutions. The case of massless boson field is left open. The result is essentially due to the very special form of the Einstein tensor in Robertson-Walker metric.

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

Science.gov (United States)

Dermentzis, Konstantinos

2010-01-15

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

Self-consistent treatment of electrostatics in molecular DNA braiding through external forces.

Science.gov (United States)

Lee, Dominic J

2014-06-01

In this paper we consider a physical system in which two DNA molecules braid about each other. The distance between the two molecular ends, on either side of the braid, is held at a distance much larger than supercoiling radius of the braid. The system is subjected to an external pulling force, and a moment that induces the braiding. In a model, developed for understanding such a system, we assume that each molecule can be divided into a braided and unbraided section. We also suppose that the DNA is nicked so that there is no constraint of the individual linking numbers of the molecules. Included in the model are steric and electrostatic interactions, thermal fluctuations of the braided and unbraided sections of the molecule, as well as the constraint on the braid linking (catenation) number. We compare two approximations used in estimating the free energy of the braided section. One is where the amplitude of undulations of one molecule with respect to the other is determined only by steric interactions. The other is a self-consistent determination of the mean-squared amplitude of these undulations. In this second approximation electrostatics should play an important role in determining this quantity, as suggested by physical arguments. We see that if the electrostatic interaction is sufficiently large there are indeed notable differences between the two approximations. We go on to test the self-consistent approximation-included in the full model-against experimental data for such a system, and we find good agreement. However, there seems to be a slight left-right-handed braid asymmetry in some of the experimental results. We discuss what might be the origin of this small asymmetry.

Dendrimer-protein interactions versus dendrimer-based nanomedicine.

Science.gov (United States)

Shcharbin, Dzmitry; Shcharbina, Natallia; Dzmitruk, Volha; Pedziwiatr-Werbicka, Elzbieta; Ionov, Maksim; Mignani, Serge; de la Mata, F Javier; Gómez, Rafael; Muñoz-Fernández, Maria Angeles; Majoral, Jean-Pierre; Bryszewska, Maria

2017-04-01

Dendrimers are hyperbranched polymers belonging to the huge class of nanomedical devices. Their wide application in biology and medicine requires understanding of the fundamental mechanisms of their interactions with biological systems. Summarizing, electrostatic force plays the predominant role in dendrimer-protein interactions, especially with charged dendrimers. Other kinds of interactions have been proven, such as H-bonding, van der Waals forces, and even hydrophobic interactions. These interactions depend on the characteristics of both participants: flexibility and surface charge of a dendrimer, rigidity of protein structure and the localization of charged amino acids at its surface. pH and ionic strength of solutions can significantly modulate interactions. Ligands and cofactors attached to a protein can also change dendrimer-protein interactions. Binding of dendrimers to a protein can change its secondary structure, conformation, intramolecular mobility and functional activity. However, this strongly depends on rigidity versus flexibility of a protein's structure. In addition, the potential applications of dendrimers to nanomedicine are reviwed related to dendrimer-protein interactions. Copyright © 2017 Elsevier B.V. All rights reserved.

Low power interface IC's for electrostatic energy harvesting applications

Science.gov (United States)

Kempitiya, Asantha

The application of wireless distributed micro-sensor systems ranges from equipment diagnostic and control to real time structural and biomedical monitoring. A major obstacle in developing autonomous micro-sensor networks is the need for local electric power supply, since using a battery is often not a viable solution. This void has sparked significant interest in micro-scale power generators based on electrostatic, piezoelectric and electromagnetic energy conversion that can scavenge ambient energy from the environment. In comparison to existing energy harvesting techniques, electrostatic-based power generation is attractive as it can be integrated using mainstream silicon technologies while providing higher power densities through miniaturization. However the power output of reported electrostatic micro-generators to date does not meet the communication and computation requirements of wireless sensor nodes. The objective of this thesis is to investigate novel CMOS-based energy harvesting circuit (EHC) architectures to increase the level of harvested mechanical energy in electrostatic converters. The electronic circuits that facilitate mechanical to electrical energy conversion employing variable capacitors can either have synchronous or asynchronous architectures. The later does not require synchronization of electrical events with mechanical motion, which eliminates difficulties in gate clocking and the power consumption associated with complex control circuitry. However, the implementation of the EHC with the converter can be detrimental to system performance when done without concurrent optimization of both elements, an aspect mainly overlooked in the literature. System level analysis is performed to show that there is an optimum value for either the storage capacitor or cycle number for maximum scavenging of ambient energy. The analysis also shows that maximum power is extracted when the system approaches synchronous operation. However, there is a region of

Electrostatic effect for the collisionless tearing mode

International Nuclear Information System (INIS)

Hoshino, M.

1987-01-01

Electron dynamics has not been self-consistently considered in collisionless tearing mode theories to date because of the mathematical complexity of the Vlasov-Maxwell equations. We have found using computer simulations that electrostatic fields play an important role in the tearing mode. Vlasov theory, including the electrostatic field, is investigated for topologies with both antiparallel and nonantiparallel magnetic field lines. The electrostatic field influences the resonant current in the neutral sheet which is a non-MHD effect, and modifies the linear growth rate. At the magnetopause, where the field lines are not antiparallel, the electrostatic effect acts to raise the linear growth rate of the tearing mode. On the other hand, in the magnetotail, where magnetic field lines are antiparallel, the electrostatic effect reduces the tearing mode growth rate. copyright American Geophysical Union 1987

The electrostatic atomization of hydrocarbons

Energy Technology Data Exchange (ETDEWEB)

Kelly, A J

1984-06-01

Exploitation of the unique and potentially beneficial characteristics of electrostatic atomization in combustion systems has foundered upon the inability of two element, diode devices to operate at flow rates that are larger than a fraction of a millilitre per second. This restriction has been attributed to the high innate electrical resistivity of hydrocarbon fuels. A discussion of proposed electrostatic fuel atomizers and their limitations is presented from the vantage of a recently developed theory of electrostatic spraying. Comparison of theory and experiment reveals the existence of a 'constant of spraying' and the presence of an operational regime in which low charge density droplet development is possible. Operation with hydrocarbons in this regime occurs when the mean droplet size is greater than or equal to 10 ..mu..m and fluid viscosity is below about 250 cp. The resulting spray has a mean droplet size that is functionally dependent only upon the free charge density level of the fluid. Consequently there is no theoretical impediment to the attainment of high flow rate electrostatic atomization with fluids of arbitrary conductivity. Implementation is achieved by a general class of electrostatic spray devices which employ direct charge injection. The Spray Triode, a submerged field-emission electron gun, represents a particularly simple member of this new class of atomizer. Among the Spray Triode operational characteristics to be discussed is insensitivity to spray fluid properties and flow rate.

Mean electrostatic and Poisson-Boltzmann models for multicomponent transport through compacted clay

International Nuclear Information System (INIS)

Steefel, C.I.; Galindez, J.M.

2012-01-01

Document available in extended abstract form only. Electrical double layer effects in the pore space of clays become increasingly important as the level of compaction increases and intergrain and interlayer spacings shift towards the range of nano-meters. At such scales, solute transport can no longer be explained by concentration gradients alone and it becomes necessary to include the electrostatic effects on chemical potentials. In fact, the electrical double layer (EDL) that develops in the neighborhood of the negatively charged clay surfaces can extend well into the aqueous phase, effectively constraining the space available to anions (known as anion exclusion), thus distorting the spatial distribution of ionic species in solution. In this study, we make use of two approaches for addressing the accumulation and transport of charged ionic species in the electrical double layers of compacted bentonite: 1) a mean electrostatic approach based on the assumption of Donnan equilibrium, and 2) a 2D numerical approach based on the multicomponent Poisson-Nernst-Planck (NPP) set of equations. For the mean electrostatic or Donnan approach to the electrical double layer [1], two options are considered: 1) a model in which surface complexation in the Stern layer may partly balance the fixed charge of the montmorillonite making up the bentonite buffer, and 2) a model in which the fixed mineral charge is balanced completely by the diffuse layer. In the mean electrostatic approach, one additional equation that balances the charge between the Stern layer and the diffuse layer is added to the multicomponent reactive transport code CrunchFlow. The only additional unknown that is required is the mean electrostatic potential, although it may be necessary in certain cases to consider the volume (or width) of the electrical double layer as an additional implicit unknown. Both ions and neutral species may diffuse within the diffuse layer according to their gradients and species

Dissecting electrostatic interactions in Bacillus circulans xylanase through NMR-monitored pH titrations

Energy Technology Data Exchange (ETDEWEB)

McIntosh, Lawrence P., E-mail: mcintosh@chem.ubc.ca; Naito, Daigo; Baturin, Simon J.; Okon, Mark; Joshi, Manish D. [University of British Columbia, Department of Biochemistry and Molecular Biology, Department of Chemistry, and Michael Smith Laboratories, Life Sciences Centre (Canada); Nielsen, Jens E. [University College Dublin, School of Biomolecular and Biomedical Science, Centre for Synthesis and Chemical Biology, UCD Conway Institute (Ireland)

2011-09-15

NMR-monitored pH titration curves of proteins provide a rich source of structural and electrostatic information. Although relatively straightforward to measure, interpreting pH-dependent chemical shift changes to obtain site-specific acid dissociation constants (pK{sub A} values) is challenging. In order to analyze the biphasic titrations exhibited by the side chain {sup 13}C{sup {gamma}} nuclei of the nucleophilic Glu78 and general acid/base Glu172 in Bacillus circulans xylanase, we have revisited the formalism for the ionization equilibria of two coupled acidic residues. In general, fitting NMR-monitored pH titration curves for such a system will only yield the two macroscopic pK{sub A} values that reflect the combined effects of both deprotonation reactions. However, through the use of mutations complemented with ionic strength-dependent measurements, we are able to extract the four microscopic pK{sub Ai} values governing the branched acid/base equilibria of Glu78 and Glu172 in BcX. These data, confirmed through theoretical calculations, help explain the pH-dependent mechanism of this model GH11 xylanase by demonstrating that the kinetically determined pK{sub A} values and hence catalytic roles of these two residues result from their electrostatic coupling.

Dissecting electrostatic interactions in Bacillus circulans xylanase through NMR-monitored pH titrations

International Nuclear Information System (INIS)

McIntosh, Lawrence P.; Naito, Daigo; Baturin, Simon J.; Okon, Mark; Joshi, Manish D.; Nielsen, Jens E.

2011-01-01

NMR-monitored pH titration curves of proteins provide a rich source of structural and electrostatic information. Although relatively straightforward to measure, interpreting pH-dependent chemical shift changes to obtain site-specific acid dissociation constants (pK A values) is challenging. In order to analyze the biphasic titrations exhibited by the side chain 13 C γ nuclei of the nucleophilic Glu78 and general acid/base Glu172 in Bacillus circulans xylanase, we have revisited the formalism for the ionization equilibria of two coupled acidic residues. In general, fitting NMR-monitored pH titration curves for such a system will only yield the two macroscopic pK A values that reflect the combined effects of both deprotonation reactions. However, through the use of mutations complemented with ionic strength-dependent measurements, we are able to extract the four microscopic pK Ai values governing the branched acid/base equilibria of Glu78 and Glu172 in BcX. These data, confirmed through theoretical calculations, help explain the pH-dependent mechanism of this model GH11 xylanase by demonstrating that the kinetically determined pK A values and hence catalytic roles of these two residues result from their electrostatic coupling.

Preparation of porous monolayer film by immersing the stearic acid Langmuir-Blodgett monolayer on mica in salt solution

Energy Technology Data Exchange (ETDEWEB)

Wang, S. [Institute of Near-Field Optics and Nano Technology, School of Physics and Optoelectronic Technology, Dalian University of Technology, Street No. 2 Linggong Road, Dalian 116024 (China); Li, Y.L.; Zhao, H.L.; Liang, H. [Institute of Photo-Biophysics, School of Physics and Electronic, Henan University, Jinming, Kaifeng 475004, Henan (China); Liu, B., E-mail: boliu@henu.edu.cn [Institute of Photo-Biophysics, School of Physics and Electronic, Henan University, Jinming, Kaifeng 475004, Henan (China); Pan, S., E-mail: span@dlut.edu.cn [Institute of Near-Field Optics and Nano Technology, School of Physics and Optoelectronic Technology, Dalian University of Technology, Street No. 2 Linggong Road, Dalian 116024 (China)

2012-11-15

Highlights: Black-Right-Pointing-Pointer Porous film has been prepared by immersing the stearic acid Langmuir-Blodgett monolayer on mica in salt solution. Black-Right-Pointing-Pointer The mechanism relies on the electrostatic screening effect of the cations in salt solution. Black-Right-Pointing-Pointer The factors influencing the size and area of the pores were investigated. - Abstract: Porous materials have drawn attention from scientists in many fields such as life sciences, catalysis and photonics since they can be used to induce some materials growth as expected. Especially, porous Langmuir-Blodgett (LB) film is an ideal material with controlled thickness and flat surface. In this paper, stearic acid (SA), which has been extensively explored in LB film technique, is chosen as the template material with known parameters to prepare the LB film, and then the porous SA monolayer film is obtained by means of etching in salt solution. The main etching mechanism is suggested that the cations in the solution block the electrostatic interaction between the polar carboxyl group of SA and the electronegative mica surface. The influencing factors (such as concentration of salt solution, valence of cation and surface pressure) of the porous SA film are systematically studied in this work. The novel method proposed in this paper makes it convenient to prepare porous monolayer film for designed material growth or cell culture.

Electrostatics in biomolecular simulations : where are we now and where are we heading?

NARCIS (Netherlands)

Karttunen, M.E.J.; Rottler, J.; Vattulainen, I.; Sagui, C.

2008-01-01

Chapter 2. In this review, we discuss current methods and developments in the treatment of electrostatic interactions in biomolecular and soft matter simulations. We review the current ‘work horses’, namely, Ewald summation based methods such the Particle-Mesh Ewald, and others, and also newer

Laser spectroscopy with an electrostatic ConeTrap

Energy Technology Data Exchange (ETDEWEB)

Kelly, S., E-mail: sam.kelly@postgrad.manchester.ac.uk; Campbell, P. [University of Manchester, Nuclear Physics Group, Schuster Laboratory, Brunswick Street (United Kingdom); Cheal, B., E-mail: Bradley.Cheal@Liverpool.ac.uk [University of Liverpool, Oliver Lodge Laboratory (United Kingdom); Eronen, T.; Geldhof, S.; Jokinen, A.; Moore, I. D.; Penttilä, H.; Pohjalainen, I.; Rinta-Antila, S.; Sonnenschein, V.; Voss, A. [JYFL, University of Jyväskylä (Finland)

2017-11-15

A compact electrostatic trap has been designed and installed as part of the recent upgrades to the IGISOL IV facility. The ConeTrap provides an in vacuo optical pumping site for low energy (800 eV) ionic ensembles available for interaction periods of 10-100 ms. At present, 6.7(3) % of injected mass A=98 ions can be trapped, stored for 5 ms, extracted and transported to a laser-ion interaction region. This fraction represents those ions for which no perturbation to total energy or energy spread is observed. Proposed enhancements to the trap are designed to improve the trapping efficiency by up to a factor of 5. Differential pumping and reduction in background pressure below the present 10{sup −6} mbar will extend storage times beyond 100 ms.

A new approach to implement absorbing boundary condition in biomolecular electrostatics.

Science.gov (United States)

Goni, Md Osman

2013-01-01

This paper discusses a novel approach to employ the absorbing boundary condition in conjunction with the finite-element method (FEM) in biomolecular electrostatics. The introduction of Bayliss-Turkel absorbing boundary operators in electromagnetic scattering problem has been incorporated by few researchers. However, in the area of biomolecular electrostatics, this boundary condition has not been investigated yet. The objective of this paper is twofold. First, to solve nonlinear Poisson-Boltzmann equation using Newton's method and second, to find an efficient and acceptable solution with minimum number of unknowns. In this work, a Galerkin finite-element formulation is used along with a Bayliss-Turkel absorbing boundary operator that explicitly accounts for the open field problem by mapping the Sommerfeld radiation condition from the far field to near field. While the Bayliss-Turkel condition works well when the artificial boundary is far from the scatterer, an acceptable tolerance of error can be achieved with the second order operator. Numerical results on test case with simple sphere show that the treatment is able to reach the same level of accuracy achieved by the analytical method while using a lower grid density. Bayliss-Turkel absorbing boundary condition (BTABC) combined with the FEM converges to the exact solution of scattering problems to within discretization error.

Hydrophobic interactions between polymethacrylic acid and sodium laureth sulfate in aqueous solutions

Science.gov (United States)

Yaremko, Z. M.; Fedushinskaya, L. B.; Burka, O. A.; Soltys, M. N.

2014-09-01

The role of hydrophobic interaction in the development of associative processes is demonstrated, based on the concentration dependences of the viscosity and pH of binary solutions of polymethacrylic acid as an anionic polyelectrolyte and sodium laureth sulfate as an anionic surfactant. It is found that the inflection point on the dependence of the difference between the pH values of binary solutions of polymethacrylic acid and sodium laureth sulfate on the polyelectrolyte concentration is a criterion for determining the predominant contribution from hydrophobic interaction, as is the inflection point on the dependence of pH of individual solutions of polymethacrylic acid on the polyelectrolyte concentration.

PREFACE: Electrostatics 2015

Science.gov (United States)

Matthews, James

2015-10-01

Electrostatics 2015, supported by the Institute of Physics, was held in the Sir James Matthews building at Southampton Solent University, UK between 12th and 16th April 2015. Southampton is a historic city on the South Coast of England with a strong military and maritime history. Southampton is home to two Universities: Solent University, which hosted the conference, and the University of Southampton, where much work is undertaken related to electrostatics. 37 oral and 44 poster presentations were accepted for the conference, and 60 papers were submitted and accepted for the proceedings. The Bill Bright Memorial Lecture was delivered this year by Professor Mark Horenstein from Boston University who was, until recently, Editor-in-Chief of the Journal of Electrostatics. He spoke on The contribution of surface potential to diverse problems in electrostatics and his thorough knowledge of the subject of electrostatics was evident in the presentation. The first session was chaired by the Conference Chair, Dr Keith Davies, whose experience in the field showed through his frequent contributions to the discussions throughout the conference. Hazards and Electrostatic Discharge have formed a strong core to Electrostatics conferences for many years, and this conference contained sessions on both Hazards and on ESD, including an invited talk from Dr Jeremy Smallwood on ESD in Industry - Present and Future. Another strong theme to emerge from this year's programme was Non-Thermal Plasmas, which was covered in two sessions. There were two invited talks on this subject: Professor Masaaki Okubo gave a talk on Development of super-clean diesel engine and combustor using nonthermal plasma hybrid after treatment and Dr David Go presented a talk on Atmospheric-pressure ionization processes: New approaches and applications for plasmas in contact with liquids. A new innovation to the conference this year was the opportunity for conference sponsors to present to the delegates a technical

Electrostatic curtain studies

International Nuclear Information System (INIS)

Meyer, L.C.

1992-05-01

This report presents the results of experiments using electrostatic curtains (ESCS) as a transuranic (TRU) contamination control technique. The TRU contaminants included small (micrometer to sub micrometer) particles of plutonium and americium compounds associated with defense-related waste. Three series of experiments were conducted. The first was with uncontaminated Idaho National Engineering Laboratory (INEL) soil, the second used contaminated soil containing plutonium-239 (from a mixture of Rocky Flats Plant contaminated soil and INEL uncontaminated soil), and the third was uncontaminated INEL soil spiked with plutonium-239. All experiments with contaminated soil were conducted inside a glove box containing a dust generator, low volume cascade impactor (LVCI), electrostatic separator, and electrostatic materials. The data for these experiments consisted of the mass of dust collected on the various material coupons, plates, and filters; radiochemical analysis of selected samples; and photographs, as well as computer printouts giving particle size distributions and dimensions from the scanning electron microscope (SEM). The following results were found: (a) plutonium content (pCi/g) was found to increase with smaller soil particle sizes and (b) the electrostatic field had a stronger influence on smaller particle sizes compared to larger particle sizes. The SEM analysis indicated that the particle size of the tracer Pu239 used in the spiked soil experiments was below the detectable size limit (0.5 μm) of the SEM and, thus, may not be representative of plutonium particles found in defense-related waste. The use of radiochemical analysis indicated that plutonium could be found on separator plates of both polarities, as well as passing through the electric field and collecting on LVCI filters

Electrostatic Levitator Electrode Layout

Science.gov (United States)

1998-01-01

Schematic of Electrostatic Levitator (ESL) electrodes and controls system. The ESL uses static electricity to suspend an object (about 2-3 mm in diameter) inside a vacuum chamber while a laser heats the sample until it melts. This lets scientists record a wide range of physical properties without the sample contacting the container or any instruments, conditions that would alter the readings. The Electrostatic Levitator is one of several tools used in NASA's microgravity materials science program.

Continuous electrodeionization through electrostatic shielding

International Nuclear Information System (INIS)

Dermentzis, Konstantinos

2008-01-01

We report a new continuous electrodeionization cell with electrostatically shielded concentrate compartments or electrochemical Faraday cages formed by porous electronically and ionically conductive media, instead of permselective ion exchange membranes. Due to local elimination of the applied electric field within the compartments, they electrostatically retain the incoming ions and act as 'electrostatic ion pumps' or 'ion traps' and therefore concentrate compartments. The porous media are chemically and thermally stable. Electrodeionization or electrodialysis cells containing such concentrate compartments in place of ion exchange membranes can be used to regenerate ion exchange resins and produce deionized water, to purify industrial effluents and desalinate brackish or seawater. The cells can work by polarity reversal without any negative impact to the deionization process. Because the electronically and ionically active media constituting the electrostatically shielded concentrate compartments are not permselective and coions are not repelled but can be swept by the migrating counterions, the cells are not affected by the known membrane associated limitations, such as concentration polarization or scaling and show an increased current efficiency

Surface electrostatics: theory and computations

KAUST Repository

Chatzigeorgiou, G.

2014-02-05

The objective of this work is to study the electrostatic response of materials accounting for boundary surfaces with their own (electrostatic) constitutive behaviour. The electric response of materials with (electrostatic) energetic boundary surfaces (surfaces that possess material properties and constitutive structures different from those of the bulk) is formulated in a consistent manner using a variational framework. The forces and moments that appear due to bulk and surface electric fields are also expressed in a consistent manner. The theory is accompanied by numerical examples on porous materials using the finite-element method, where the influence of the surface electric permittivity on the electric displacement, the polarization stress and the Maxwell stress is examined.

Electrostatic powder coatings of pristine graphene: A new approach for coating of granular and fibril substrates

Science.gov (United States)

Nine, Md J.; Kabiri, Shervin; Tung, Tran Thanh; Tran, Diana N. H.; Losic, Dusan

2018-05-01

The use of pristine graphene (pG) based on solution processed coating technologies is often limited by their poor dispersibility in water and organic solvents which prevents to achieve the best performing properties of pG in coating applications. To address these limitations, we developed a dispersant-free coating approach of pG based on their intrinsic solid-lubricity and interlayer electrostatic interactions. The "rotating drum" method was established to provide suitable conditions for electrostatic deposition of pG-powder which is demonstrated on two model substrates with granular and fibril morphologies (urea and acrylic fibers) to improve their physical and electrical properties. The results showed that the pG coating enables to minimize moisture induced caking tendency of commercial urea prills at a relative humidity (RH) of 85% (higher than critical humidity) exhibiting greater moisture rejection ability (∼2 times higher than uncoated urea) and to improve their anti-abrasive properties. The pG-powder coating applied on nonconductive acrylic fibers provides a stable conductive layer (∼0.8 ± 0.1 kΩ/sq) which made them suitable for using in wearable electronics, sensors and electromagnetic interference (EMI) shielding. The developed coating method for pG-powder based on "rotating drum" is generic, simple, eco-friendly, low-cost, and scalable for broad range of coating applications.

Introduction to numerical electrostatics using MATLAB

CERN Document Server

Dworsky, Lawrence N

2014-01-01

The first of its kind uniquely devoted to the field of computational electrostatics, this book dives headfirst into the actual problems that engineers are expected to solve using method of moment (MoM), finite difference, and finite element techniques. Readers are guided step by step through specific problems and challenges, covering all aspects of electrostatics with an emphasis on numerical procedures. Focusing on practical examples, mathematical equations, and common issues with algorithms, this is an ideal text for students in engineering, physics, and electrostatics-and working engineers

Note: Nonpolar solute partial molar volume response to attractive interactions with water

Energy Technology Data Exchange (ETDEWEB)

Williams, Steven M.; Ashbaugh, Henry S., E-mail: hanka@tulane.edu [Department of Chemical and Biomolecular Engineering, Tulane University, New Orleans, Louisiana 70118 (United States)

2014-01-07

The impact of attractive interactions on the partial molar volumes of methane-like solutes in water is characterized using molecular simulations. Attractions account for a significant 20% volume drop between a repulsive Weeks-Chandler-Andersen and full Lennard-Jones description of methane interactions. The response of the volume to interaction perturbations is characterized by linear fits to our simulations and a rigorous statistical thermodynamic expression for the derivative of the volume to increasing attractions. While a weak non-linear response is observed, an average effective slope accurately captures the volume decrease. This response, however, is anticipated to become more non-linear with increasing solute size.

Note: Nonpolar solute partial molar volume response to attractive interactions with water.

Science.gov (United States)

Williams, Steven M; Ashbaugh, Henry S

2014-01-07

The impact of attractive interactions on the partial molar volumes of methane-like solutes in water is characterized using molecular simulations. Attractions account for a significant 20% volume drop between a repulsive Weeks-Chandler-Andersen and full Lennard-Jones description of methane interactions. The response of the volume to interaction perturbations is characterized by linear fits to our simulations and a rigorous statistical thermodynamic expression for the derivative of the volume to increasing attractions. While a weak non-linear response is observed, an average effective slope accurately captures the volume decrease. This response, however, is anticipated to become more non-linear with increasing solute size.

On calculation of the electrostatic potential of a phosphatidylinositol phosphate-containing phosphatidylcholine lipid membrane accounting for membrane dynamics.

Directory of Open Access Journals (Sweden)

Jonathan C Fuller

Full Text Available Many signaling events require the binding of cytoplasmic proteins to cell membranes by recognition of specific charged lipids, such as phosphoinositol-phosphates. As a model for a protein-membrane binding site, we consider one charged phosphoinositol phosphate (PtdIns(3P embedded in a phosphatidylcholine bilayer. As the protein-membrane binding is driven by electrostatic interactions, continuum solvent models require an accurate representation of the electrostatic potential of the phosphoinositol phosphate-containing membrane. We computed and analyzed the electrostatic potentials of snapshots taken at regular intervals from molecular dynamics simulations of the bilayer. We observe considerable variation in the electrostatic potential of the bilayer both along a single simulation and between simulations performed with the GAFF or CHARMM c36 force fields. However, we find that the choice of GAFF or CHARMM c36 parameters has little effect on the electrostatic potential of a given configuration of the bilayer with a PtdIns(3P embedded in it. From our results, we propose a remedian averaging method for calculating the electrostatic potential of a membrane system that is suitable for simulations of protein-membrane binding with a continuum solvent model.

Application of electrostatic prevention technology on polyethylene silos

International Nuclear Information System (INIS)

Gong, Hong; Liu, Quanzhen; Tan, Fenggui; Zhang, Yunpeng

2013-01-01

The main reasons of static electric explosion accidents in polyolefin plant silos were analyzed in this paper, and the study finds that the reasons include control failure of flammable gas content in the feed, high electrification caused by the wind supply, and frequent electrostatic discharge in silos. The electrostatic-reducing technologies of polyolefin powder were introduced, and its application performance in polyolefin plant silos was also clarified. In addition, the methods including FDCS and DGES for evaluation of electrostatic explosion in polyolefin plant silo were proposed. In the end, the risk of electrostatic explosion in PE plant blended silo was evaluated before and after application of electrostatic reducing technology.

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

Science.gov (United States)

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.

Prediction of thermodynamic instabilities of protein solutions from simple protein–protein interactions

International Nuclear Information System (INIS)

D’Agostino, Tommaso; Solana, José Ramón; Emanuele, Antonio

2013-01-01

Highlights: ► We propose a model of effective protein–protein interaction embedding solvent effects. ► A previous square-well model is enhanced by giving to the interaction a free energy character. ► The temperature dependence of the interaction is due to entropic effects of the solvent. ► The validity of the original SW model is extended to entropy driven phase transitions. ► We get good fits for lysozyme and haemoglobin spinodal data taken from literature. - Abstract: Statistical thermodynamics of protein solutions is often studied in terms of simple, microscopic models of particles interacting via pairwise potentials. Such modelling can reproduce the short range structure of protein solutions at equilibrium and predict thermodynamics instabilities of these systems. We introduce a square well model of effective protein–protein interaction that embeds the solvent’s action. We modify an existing model [45] by considering a well depth having an explicit dependence on temperature, i.e. an explicit free energy character, thus encompassing the statistically relevant configurations of solvent molecules around proteins. We choose protein solutions exhibiting demixing upon temperature decrease (lysozyme, enthalpy driven) and upon temperature increase (haemoglobin, entropy driven). We obtain satisfactory fits of spinodal curves for both the two proteins without adding any mean field term, thus extending the validity of the original model. Our results underline the solvent role in modulating or stretching the interaction potential

A view on thermodynamics of concentrated electrolytes: Modification necessity for electrostatic contribution of osmotic coefficient

Science.gov (United States)

Sahu, Jyoti; Juvekar, Vinay A.

2018-05-01

Prediction of the osmotic coefficient of concentrated electrolytes is needed in a wide variety of industrial applications. There is a need to correctly segregate the electrostatic contribution to osmotic coefficient from nonelectrostatic contribution. This is achieved in a rational way in this work. Using the Robinson-Stokes-Glueckauf hydrated ion model to predict non-electrostatic contribution to the osmotic coefficient, it is shown that hydration number should be independent of concentration so that the observed linear dependence of osmotic coefficient on electrolyte concentration in high concentration range could be predicted. The hydration number of several electrolytes (LiCl, NaCl, KCl, MgCl2, and MgSO4) has been estimated by this method. The hydration number predicted by this model shows correct dependence on temperature. It is also shown that the electrostatic contribution to osmotic coefficient is underpredicted by the Debye-Hückel theory at concentration beyond 0.1 m. The Debye-Hückel theory is modified by introducing a concentration dependent hydrated ionic size. Using the present analysis, it is possible to correctly estimate the electrostatic contribution to the osmotic coefficient, beyond the range of validation of the D-H theory. This would allow development of a more fundamental model for electrostatic interaction at high electrolyte concentrations.

Excessive counterion condensation on immobilized ssDNA in solutions of high ionic strength.

Science.gov (United States)

Rant, Ulrich; Arinaga, Kenji; Fujiwara, Tsuyoshi; Fujita, Shozo; Tornow, Marc; Yokoyama, Naoki; Abstreiter, Gerhard

2003-12-01

We present experiments on the bias-induced release of immobilized, single-stranded (ss) 24-mer oligonucleotides from Au-surfaces into electrolyte solutions of varying ionic strength. Desorption is evidenced by fluorescence measurements of dye-labeled ssDNA. Electrostatic interactions between adsorbed ssDNA and the Au-surface are investigated with respect to 1), a variation of the bias potential applied to the Au-electrode; and 2), the screening effect of the electrolyte solution. For the latter, the concentration of monovalent salt in solution is varied from 3 to 1600 mM. We find that the strength of electric interaction is predominantly determined by the effective charge of the ssDNA itself and that the release of DNA mainly occurs before the electrochemical double layer has been established at the electrolyte/Au interface. In agreement with Manning's condensation theory, the measured desorption efficiency (etarel) stays constant over a wide range of salt concentrations; however, as the Debye length is reduced below a value comparable to the axial charge spacing of the DNA, etarel decreases substantially. We assign this effect to excessive counterion condensation on the DNA in solutions of high ionic strength. In addition, the relative translational diffusion coefficient of ssDNA in solution is evaluated for different salt concentrations.

Chromium(VI) Removal from Aqueous Solution by Magnetite Coated by a Polymeric Ionic Liquid-Based Adsorbent

Science.gov (United States)

Ferreira, Thania Alexandra; Rodriguez, Jose Antonio; Paez-Hernandez, María Elena; Guevara-Lara, Alfredo; Barrado, Enrique; Hernandez, Prisciliano

2017-01-01

An evaluation of the chromium(VI) adsorption capacity of four magnetite sorbents coated with a polymer phase containing polymethacrylic acid or polyallyl-3-methylimidazolium is presented. Factors that influence the chromium(VI) removal such as solution pH and contact time were investigated in batch experiments and in stirred tank reactor mode. Affinity and rate constants increased with the molar ratio of the imidazolium. The highest adsorption was obtained at pH 2.0 due to the contribution of electrostatic interactions. PMID:28772865

Pfaffian Solutions and Resonant Interaction Properties of a Coupled BKP Lattice

International Nuclear Information System (INIS)

Zhao Hai-Qiong; Yu Guo-Fu

2014-01-01

In this paper, we give a coupled lattice equation with the help of Hirota operators, which comes from a special BKP lattice. Two-soliton and three-soliton solutions to the coupled system are constructed. Furthermore, resonant interaction of the two-soliton solution is analyzed in detail. Under some special resonant condition, it is shown that low soliton can propagate faster than high one. Finally, the N-soliton solution is presented in the Pfaffian form. (general)

Interaction mode and nanoparticle formation of bovine serum albumin and anthocyanin in three buffer solutions

International Nuclear Information System (INIS)

Zhou, Rui; Dong, Xueyan; Song, Lanlan; Jing, Hao

2014-01-01

Investigation of interaction mode of bovine serum albumin (BSA) and anthocyanin (ACN) in different solutions will help us understand the interaction mechanism and functional change of bioactive small molecule and biomacromolecule. This study investigated the binding mode, including binding constant, number of binding sites, binding force of BSA and ACN interaction in three buffer solutions of phosphate (PBS), sodium chloride (NaCl), and PBS-NaCl, using fluorescence spectroscopy and synchronous fluorescence spectroscopy. Formation and characteristics of BSA–ACN complex were also investigated using dynamic light scattering (DLS) and transmission electron microscopy (TEM). The results showed that ACN could interact with BSA at both tyrosine (Tyr) and tryptophan (Trp) residues through both hydrogen bonds and van der Waals force, and the same binding mode was seen in dH 2 O and three buffer solutions. The value of binding constant K was decreased as the temperature increased from 298 K to 308 K, and the decreasing degree was in the order of dH 2 O (9.0×10 4 )>NaCl (2.64×10 4 )/PBS (2.37×10 4 )>PBS-NaCl (0.88×10 4 ), which was inversely correlated with the ionic strength of the buffer solutions of PBS-NaCl>NaCl>PBS. It indicated that stability of BSA–ACN complex was affected most in dH 2 O than in three buffer solutions. The BSA and ACN interaction led to formation of BSA–ACN nanoparticles. The sizes of BSA–ACN nanoparticles in dH 2 O were smaller than that in three buffer solutions, which correlated with stronger binding force between BSA and ACN in dH 2 O than in three buffer solutions at room temperature (25 °C, 298 K). - Highlights: • We report the influences of four solutions on the BSA–ACN interaction. • We report the relationship between BSA–ACN interaction and particle size of complex. • The stability of BSA–ACN complex was affected most in dH 2 O than in buffer solutions

Excitation of electrostatic ion cyclotron wave in electron beam plasma system

International Nuclear Information System (INIS)

Fukumura, Takashi; Takamoto, Teruo

1984-01-01

The electrostatic ion cyclotron waves excited in an electron beam plasma system was investigated. The excitation condition of the waves was calculated by using Harris type dispersion relation under some assumption, and its comparison with the experimental result was made. Beam plasma discharge is a kind of RF discharge, and it is caused by the waves generated by the interaction of electron beam with plasma. It was shown that electrostatic ion cyclotron waves seemed to be the most probable as excited waves. But the excitation mechanism of these waves has not been concretely investigated. In this study, the excitation condition of electrostatic ion cyclotron waves was calculated as described above. The experimental apparatus and the results of potential, electric field and ion saturation current in beam plasma, electron drift motion in azimuthal direction and the waves excited in beam plasma are reported. The frequency of oscillation observed in beam plasma corresponds to the harmonics or subharmonics of ion cyclotron frequency. The calculation of Harris type dispersion relation, the numerical calculation and the comparison of the experimental result with the calculated result are described. (Kako, I.)

Ionic strength independence of charge distributions in solvation of biomolecules

Energy Technology Data Exchange (ETDEWEB)

Virtanen, J. J. [Department of Chemistry, University of Chicago, Chicago, Illinois 60637 (United States); James Franck Institute, University of Chicago, Chicago, Illinois 60637 (United States); Sosnick, T. R. [Department of Biochemistry and Molecular Biology, Institute for Biophysical Dynamics, University of Chicago, Chicago, Illinois 60637 (United States); Computation Institute, University of Chicago, Chicago, Illinois 60637 (United States); Freed, K. F. [Department of Chemistry, University of Chicago, Chicago, Illinois 60637 (United States); James Franck Institute, University of Chicago, Chicago, Illinois 60637 (United States); Computation Institute, University of Chicago, Chicago, Illinois 60637 (United States)

2014-12-14

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.

Ionic strength independence of charge distributions in solvation of biomolecules

International Nuclear Information System (INIS)

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

2014-01-01

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

Adsorption of Cr(III) on ozonised activated carbon. Importance of Cpi-cation interactions.

Science.gov (United States)

Rivera-Utrilla, J; Sánchez-Polo, M

2003-08-01

The adsorption of Cr(III) in aqueous solution was investigated on a series of ozonised activated carbons, analysing the effect of oxygenated surface groups on the adsorption process. A study was carried out to determine the adsorption isotherms and the influence of the pH on the adsorption of this metal. The adsorption capacity and affinity of the adsorbent for Cr(III) increased with the increase in oxygenated acid groups on the surface of the activated carbon. These findings imply that electrostatic-type interactions predominate in the adsorption process, although the adsorption of Cr(III) on the original (basic) carbon indicates that other forces also participate in the adsorption process. Thus, the ionic exchange of protons in the -Cpi-H3O(+) interaction for Cr(III) accounts for the adsorption of cationic species in basic carbons with positive charge density. Study of the influence of pH on the adsorption of Cr(III) showed that, in each system, the maximum adsorption occurred when the charge of the carbon surface was opposite that of the species of Cr(III) present at the pH of the experiment. These results confirmed that electrostatic interactions predominate in the adsorption process.

Molecular modeling of nucleic Acid structure: electrostatics and solvation.

Science.gov (United States)

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

2014-12-19

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

Interaction of gypsum with lead in aqueous solutions

International Nuclear Information System (INIS)

Astilleros, J.M.; Godelitsas, A.; Rodriguez-Blanco, J.D.; Fernandez-Diaz, L.; Prieto, M.; Lagoyannis, A.; Harissopulos, S.

2010-01-01

Sorption processes on mineral surfaces are a critical factor in controlling the distribution and accumulation of potentially harmful metals in the environment. This work investigates the effectiveness of gypsum (CaSO 4 .2H 2 O) to sequester Pb. The interaction of gypsum fragments with Pb-bearing solutions (10, 100 and 1000 mg/L) was monitored by performing macroscopic batch-type experiments conducted at room temperature. The aqueous phase composition was periodically determined by Atomic Absorption Spectrometry (AAS), Ion Chromatography (IC) and Inductively Coupled Plasma Optical Emission Spectroscopy (ICP-OES). Regardless of the [Pb aq ] initial , a [Pb aq ] final aq ] initial ≥ 100 mg/L and significantly slower (t > 1 week) for [Pb aq ] initial = 10 mg/L. Speciation calculations revealed that after a long time of interaction (1 month), all the solutions reached equilibrium with respect to both gypsum and anglesite. For [Pb aq ] initial ≥ 100 mg/L, sorption takes place mainly via the rapid dissolution of gypsum and the simultaneous formation of anglesite both on the gypsum surface and in the bulk solution. In the case of [Pb aq ] initial = 10 mg/L, no anglesite precipitation was observed, but surface spectroscopy (proton Rutherford Backscattering Spectroscopy, p-RBS) confirmed the formation of Pb-bearing surface layers on the (0 1 0) gypsum surface in this case also. This study shows that the surface of gypsum can play an important role in the attenuation of Pb in contaminated waters.