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Academic literature on the topic 'Continuum electrostatics'

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Published: 4 June 2021
Last updated: 28 January 2023

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Journal articles on the topic "Continuum electrostatics"

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Rashin, Alexander A. "Continuum electrostatics and hydration phenomena." International Journal of Quantum Chemistry 34, S15 (March 12, 1988): 103–18. http://dx.doi.org/10.1002/qua.560340711.

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Smart, Jason L., and J. Andrew McCammon. "Surface Titration: A Continuum Electrostatics Model." Journal of the American Chemical Society 118, no. 9 (January 1996): 2283–84. http://dx.doi.org/10.1021/ja953878c.

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Truchon, Jean-François, Anthony Nicholls, Radu I. Iftimie, Benoît Roux, and Christopher I. Bayly. "Accurate Molecular Polarizabilities Based on Continuum Electrostatics." Journal of Chemical Theory and Computation 4, no. 9 (August 13, 2008): 1480–93. http://dx.doi.org/10.1021/ct800123c.

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Schaefer, Michael, and Martin Karplus. "A Comprehensive Analytical Treatment of Continuum Electrostatics." Journal of Physical Chemistry 100, no. 5 (January 1996): 1578–99. http://dx.doi.org/10.1021/jp9521621.

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Couch, Vernon, and Alexei Stuchebrukhov. "Histidine in continuum electrostatics protonation state calculations." Proteins: Structure, Function, and Bioinformatics 79, no. 12 (August 30, 2011): 3410–19. http://dx.doi.org/10.1002/prot.23114.

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Simonson, Thomas. "Electrostatic Free Energy Calculations for Macromolecules: A Hybrid Molecular Dynamics/Continuum Electrostatics Approach." Journal of Physical Chemistry B 104, no. 28 (July 2000): 6509–13. http://dx.doi.org/10.1021/jp0014317.

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WANG, ZHEN-GANG. "VARIATIONAL ELECTROSTATICS FOR CHARGE SOLVATION." Journal of Theoretical and Computational Chemistry 07, no. 03 (June 2008): 397–419. http://dx.doi.org/10.1142/s0219633608003824.

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We show that the equations of continuum electrostatics can be obtained entirely and simply from a variational free energy comprising the Coulomb interactions among all charged species and a spring-like term for the polarization of the dielectric medium. In this formulation, the Poisson equation, the constitutive relationship between polarization and the electric field, as well as the boundary conditions across discontinuous dielectric boundaries, are all natural consequences of the extremization of the free energy functional. This formulation thus treats the electrostatic equations and the energetics within a single unified framework, avoiding some of the pitfalls in the study of electrostatic problems. Application of this formalism to the nonequilbrium solvation free energy in electron transfer is illustrated. Our calculation reaffirms the well-known result of Marcus. We address the recent criticisms by Li and coworkers who claim that the Marcus result is incorrect, and expose some key mistakes in their approach.
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Zhou, Baojing, Manish Agarwal, and Chung F. Wong. "Variable atomic radii for continuum-solvent electrostatics calculation." Journal of Chemical Physics 129, no. 1 (July 7, 2008): 014509. http://dx.doi.org/10.1063/1.2949821.

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Mandell, Jeffrey G., Victoria A. Roberts, Michael E. Pique, Vladimir Kotlovyi, Julie C. Mitchell, Erik Nelson, Igor Tsigelny, and Lynn F. Ten Eyck. "Protein docking using continuum electrostatics and geometric fit." Protein Engineering, Design and Selection 14, no. 2 (February 2001): 105–13. http://dx.doi.org/10.1093/protein/14.2.105.

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Simonson, Thomas. "Macromolecular electrostatics: continuum models and their growing pains." Current Opinion in Structural Biology 11, no. 2 (April 2001): 243–52. http://dx.doi.org/10.1016/s0959-440x(00)00197-4.

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Dissertations / Theses on the topic "Continuum electrostatics"

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Xin, W. (Weidong). "Continuum electrostatics of biomolecular systems." Doctoral thesis, University of Oulu, 2008. http://urn.fi/urn:isbn:9789514287602.

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Abstract Electrostatic interactions are very important in biomolecular systems. Electrostatic forces have received a great deal of attention due to their long-range nature and the trade-off between desolvation and interaction effects. It remains a challenging task to study and to predict the effects of electrostatic interactions in biomolecular systems. Computer simulation techniques that account for such interactions are an important tool for the study of biomolecular electrostatics. This study is largely concerned with the role of electrostatic interactions in biomolecular systems and with developing novel models to estimate the strength of such interactions. First, a novel formulation based upon continuum electrostatics to compute the electrostatic potential in and around two biomolecules in a solvent with ionic strength is presented. Many, if not all, current methods rely on the (non)linear Poisson-Boltzmann equation to include ionic strength. The present formulation, however, describes ionic strength through the inclusion of explicit ions, which considerably extends its applicability and validity range. The method relies on the boundary element method (BEM) and results in two very similar coupled integral equations valid on the dielectric boundaries of two molecules, respectively. This method can be employed to estimate the total electrostatic energy of two protein molecules at a given distance and orientation in an electrolyte solution with zero to moderately high ionic strength. Secondly, to be able to study interactions between biomolecules and membranes, an alternative model partly based upon the analytical continuum electrostatics (ACE) method has been also formulated. It is desirable to develop a method for calculating the total solvation free energy that includes both electrostatic and non-polar energies. The difference between this model and other continuum methods is that instead of determining the electrostatic potential, the total electrostatic energy of the system is calculated by integrating the energy density of the electrostatic field. This novel approach is employed for the calculation of the total solvation free energy of a system consisting of two solutes, one of which could be an infinite slab representing a membrane surface.
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Corry, Ben Alexander, and ben corry@anu edu au. "Simulation Studies of Biological Ion Channels." The Australian National University. Research School of Physical Sciences and Engineering, 2003. http://thesis.anu.edu.au./public/adt-ANU20030423.162927.

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Biological ion channels are responsible for, and regulate the communication system in the body. In this thesis I develop, test and apply theoretical models of ion channels, that can relate their structure to their functional properties. Brownian dynamics simulations are introduced, in which the motions of individual ions are simulated as they move through the channel and in baths attached to each end. The techniques for setting boundary conditions which maintain ion concentrations in the baths and provide a driving potential are tested. Provided the bath size is large enough, all boundary conditions studied yield the same results. ¶ Continuum theories of electrolytes have previously been used to study ion permeation. However, I show that these continuum models do not accurately reproduce the physics taking place inside ion channels by directly comparing the results of both equilibrium Poisson-Boltzmann theory, and non-equilibrium Poisson-Nernst-Planck theory to simulations. In both cases spurious shielding effects are found to cancel out forces that play an important role in ion permeation. In particular, the `reaction field' created by the ion entering the narrow channel is underestimated. Attempts to correct these problems by adding extra force terms to account for this reaction field also fail. ¶ A model of the L-type calcium channel is presented and studied using Brownian dynamics simulations and electrostatic calculations. The mechanisms of permeation and selectivity are explained as the result of simple electrostatic interactions between ions and the fixed charges in the protein. The complex conductance properties of the channel, including the current-voltage and current-concentration relationships, the anomalous mole fraction behaviour between sodium and calcium ions, the attenuation of calcium currents by monovalent ions and the effects of mutating glutamate residues, are all reproduced. ¶ Finally, the simulation and electrostatic calculation methods are used to study the gramicidin A channel. It is found that the continuum electrostatic calculations break down in this narrow channel, as the concept of applying a uniform dielectric constant is not accurate in this situation. Thus, the permeation properties of the channel are examined using Brownian dynamics simulations without electrostatic calculations. Future applications and improvements of the Brownian dynamics simulation technique are also described.
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Murry, Robert Lester. "Continuum electrostatic analysis of DNA bending." Thesis, Massachusetts Institute of Technology, 1996. http://hdl.handle.net/1721.1/38837.

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Lamb, Stephen Brian. "Enzyme immobilisation on colloidal liquid aphrons (CLAs) and the development of a continuous membrane bioreactor." Thesis, Imperial College London, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.325108.

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Teng, Wan Dung. "Solid freeform fabrication of ceramics : continuous direct ink-jet printing and electrostatic atomization." Thesis, Brunel University, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.360823.

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BERNET, JULIETTE. "Consideration du solvant en modelisation moleculaire. Proposition d'un nouveau traitement analytique du modele continu du solvant, fiesta. (field integrated electrostatic approach)." Paris 7, 1997. http://www.theses.fr/1997PA077094.

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Le comportement des macromolecules biologiques est fortement influence par leur environnement d'eau et de contre-ions. En effet, ni la conformation, ni les interactions des macromolecules ne peuvent etre comprises sans tenir compte de leur environnement. La prise en compte de tels effets lors des calculs de modelisation moleculaire pose encore des problemes majeurs. L'approche la plus precise necessite une representation explicite de plusieurs milliers de molecules de solvant et ceci alourdit considerablement les calculs a effectuer. Ainsi, il est important de trouver d'autres techniques, plus rapides, mais neanmoins fiables. Une representation continue de l'environnement a travers l'equation poisson-boltzmann offre une telle possibilite. Des logiciels mis au point sur cette base ont deja fourni des resultats en bonne correlation avec des donnees experimentales dans plusieurs domaines. Un exemple de leur emploi est presente dans cette these, portant sur la modelisation de l'ouverture des bases de la double helice de l'adn. Malheureusement, l'emploi de telles techniques au sein des logiciels de simulation est limite par des temps de calculs prohibitifs. En restant dans un formalisme poisson-boltzmann, nous proposons une nouvelle approche analytique qui permet d'accelerer beaucoup les calculs et qui permettra egalement d'obtenir les derivees de l'energie electrostatique. Cette approche, denommee fiesta (field integrated electrostatic approch), evite la construction d'un maillage de l'espace ou de la surface du solute et tient compte de la polarisation du solvant a travers des sources de potentiel virtuelles situees a l'interieur du solute. L'interet de cette methodologie est confirme pas les premiers resultats obtenus sur un ensemble de molecules et de macromolecules.
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Ritchie, Andrew William. "Quantifying electrostatic fields at protein interfaces using classical electrostatics calculations." Thesis, 2015. http://hdl.handle.net/2152/31346.

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The functional aspects of proteins are largely dictated by highly selective protein- protein and protein-ligand interactions, even in situations of high structural homology, where electrostatic factors are the major contributors to selectivity. The vibrational Stark effect (VSE) allows us to measure electrostatic fields in complex environments, such as proteins, by the introduction of a vibrational chromophore whose vibrational absorption energy is linearly sensitive to changes in the local electrostatic field. The works presented here seek to computationally quantify electrostatic fields measured via VSE, with the eventual goal of being able to quantitatively predict electrostatic fields, and therefore Stark shifts, for any given protein-interaction. This is done using extensive molecular dynamics in the Amber03 and AMOEBA force fields to generate large ensembles the GTPase Rap1a docked to RalGDS and [superscript p]²¹Ras docked to RalGDS. We discuss how side chain orientations contribute to the differential binding of different mutations of Rap1a binding to RalGDS, where it was found that a hydrogen-bonding pocket is disrupted by the mutation of position 31 from lysine to glutamic acid. We then show that multi-dimensional umbrella sampling of the probe orientations yields a wider range of accessible structures, increasing the quality of the ensembles generated. A large variety of methods for calculating electrostatic fields are presented, with Poisson- Boltzmann electrostatics yielding the most consistent, reliable results. Finally, we explore using AMOEBA for both ensemble-generation as well as the electrostatic description of atoms for field calculations, where early results suggest that the electrostatic field due to the induce dipole moment of the probe is responsible for predicting qualitatively correct Stark shifts.
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Kuo, Shihhsien, Michael D. Altman, Jaydeep P. Bardhan, Bruce Tidor, and Jacob K. White. "Fast Methods for Simulation of Biomolecule of Electrostatics." 2003. http://hdl.handle.net/1721.1/3717.

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Biomolecular structure and interactions in aqueous environment are determined by a complicated interplay between physical and chemical forces including solvation, electrostatics, van der Waals forces, the hydrophobic effect and covalent bonding. Among them, electrostatics has been of particular interest due to its long-range nature and the tradeoff between desolvation and interaction effects [1]. In addition, electrostatic interactions play a significant role within a biomolecule as well as between biomolecules, making the balance between the two vital to the understanding of macromolecular systems. As a result, much effort has been devoted to accurate modeling and simulation of biomolecule electrostatics. One important application of this work is to compute the structure of electrostatic interactions for a biomolecule in an electrolyte solution, as well as the potential that the molecule generates in space. There are two valuable uses for these simulations. First, it provides a full picture of the electrostatic energetics of a biomolecular system, improving our understanding of how electrostatics contributes to stability, specificity, function, and molecular interaction [2]. Second, these simulations serve as a tool for molecular design, since electrostatic complementarity is an important feature of interacting molecules. Through examination of the electrostatics and potential field generated by a protein molecule, for example, it may be possible to suggest improvements to other proteins or drug molecules that interact with it, or perhaps even design new interacting molecules de novo [3]. There are two approaches in simulating a protein macromolecule in an aqueous solution with nonzero ionic strength. Discrete/atomistic approaches based on Monte-Carlo or molecular dynamics simulations treat the macromolecule and solvent explicitly at the atomic level. Therefore, an enormous number of solvent molecules are required to provide reasonable accuracy, especially when electric fields far away from macroscopic surface are of interest, leading to computational infeasibility. In this work, we adopt instead an approach based on a continuum description of the macromolecule and solvent. Although the continuum model of biomolecule electrostatics is widely used, the numerical techniques used to evaluate the model do not exploit fast solver approaches developed for analyzing integrated circuit interconnect. I will describe the formulation used for analyzing biomolecule electrostatics, and then derive an integral formulation of the problem that can be rapidly solved with precorrected-FFT method [4].
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Cooper, Villagran Christopher David. "Biomolecular electrostatics with continuum models: a boundary integral implementation and applications to biosensors." Thesis, 2015. https://hdl.handle.net/2144/15650.

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The implicit-solvent model uses continuum electrostatic theory to represent the salt solution around dissolved biomolecules, leading to a coupled system of the Poisson-Boltzmann and Poisson equations. This thesis uses the implicit-solvent model to study solvation, binding and adsorption of proteins. We developed an implicit-solvent model solver that uses the boundary element method (BEM), called PyGBe. BEM numerically solves integral equations along the biomolecule-solvent interface only, therefore, it does not need to discretize the entire domain. PyGBe accelerates the BEM with a treecode algorithm and runs on graphic processing units. We performed extensive verification and validation of the code, comparing it with experimental observations, analytical solutions, and other numerical tools. Our results suggest that a BEM approach is more appropriate than volumetric based methods, like finite-difference or finite-element, for high accuracy calculations. We also discussed the effect of features like solvent-filled cavities and Stern layers in the implicit-solvent model, and realized that they become relevant in binding energy calculations. The application that drove this work was nano-scale biosensors-- devices designed to detect biomolecules. Biosensors are built with a functionalized layer of ligand molecules, to which the target molecule binds when it is detected. With our code, we performed a study of the orientation of proteins near charged surfaces, and investigated the ideal conditions for ligand molecule adsorption. Using immunoglobulin G as a test case, we found out that low salt concentration in the solvent and high positive surface charge density leads to favorable orientations of the ligand molecule for biosensing applications. We also studied the plasmonic response of localized surface plasmon resonance (LSPR) biosensors. LSPR biosensors monitor the plasmon resonance frequency of metallic nanoparticles, which shifts when a target molecule binds to a ligand molecule. Electrostatics is a valid approximation to the LSPR biosensor optical phenomenon in the long-wavelength limit, and BEM was able to reproduce the shift in the plasmon resonance frequency as proteins approach the nanoparticle.
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Kloppmann, Edda [Verfasser]. "Structure-function relationship of archaeal rhodopsin proteins analyzed by continuum electrostatics / presented by Edda Kloppmann." 2010. http://d-nb.info/1004286023/34.

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Books on the topic "Continuum electrostatics"

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Dangelmayer, G. Theodore. ESD program management: A realistic approach to continuous, measurable improvement in static control. New York: Van Nostrand Reinhold, 1990.

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Weiss, Martin. Showcasing Science. NL Amsterdam: Amsterdam University Press, 2019. http://dx.doi.org/10.5117/9789462982246.

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Teylers Museum was founded in 1784 and soon thereafter became one of the most important centres of Dutch science. The Museum’s first director, Martinus van Marum, famously had the world’s largest electrostatic generator built and set up in Haarlem. This subsequently became the most prominent item in the Museum’s world-class, publicly accessible, and constantly growing collections. These comprised scientific instruments, mineralogical and palaeontological specimens, prints, drawings, paintings, and coins. Van Marum’s successors continued to uphold the institution’s prestige and use the collections for research purposes, while it was increasingly perceived as an art museum by the public. In the early twentieth century, the Nobel Prize laureate Hendrik Antoon Lorentz was appointed head of the scientific instrument collection and conducted experiments on the Museum’s premises. Showcasing Science: A History of Teylers Museum in the Nineteenth Century charts the history of Teylers Museum from its inception until Lorentz’ tenure. From the vantage point of the Museum’s scientific instrument collection, this book gives an analysis of the changing public role of Teylers Museum over the course of the nineteenth century.
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Kanduč, M., A. Schlaich, E. Schneck, and R. R. Netz. Interactions between biological membranes: theoretical concepts. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198789352.003.0012.

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In this chapter we review the various types of generic (non-specific) forces acting between lipid membranes in an aqueous environment and discuss the underlying mechanisms, with particular focus on the competing roles of enthalpic and entropic contributions. The interaction free energy (or interaction potential) is typically the result of a subtle interplay of several, often antagonistic contributions with comparable magnitude. First, we will briefly introduce the underlying physics of various kinds of surface–surface interactions, starting with theories of van der Waals and undulation interactions, covering electrostatics, depletion, and order–parameter fluctuation effects as well. We then turn our attention to a strong and universal repulsive force at small membrane–membrane separations, namely the hydration interaction. It has been under debate and investigation for decades and is not well captured by continuum approximations, thus here we will mainly rely on atomistic simulation techniques.
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Horing, Norman J. Morgenstern. Retarded Green’s Functions. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198791942.003.0005.

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Chapter 5 introduces single-particle retarded Green’s functions, which provide the probability amplitude that a particle created at (x, t) is later annihilated at (x′,t′). Partial Green’s functions, which represent the time development of one (or a few) state(s) that may be understood as localized but are in interaction with a continuum of states, are discussed and applied to chemisorption. Introductions are also made to the Dyson integral equation, T-matrix and the Dirac delta-function potential, with the latter applied to random impurity scattering. The retarded Green’s function in the presence of random impurity scattering is exhibited in the Born and self-consistent Born approximations, with application to Ando’s semi-elliptic density of states for the 2D Landau-quantized electron-impurity system. Important retarded Green’s functions and their methods of derivation are discussed. These include Green’s functions for electrons in magnetic fields in both three dimensions and two dimensions, also a Hamilton equation-of-motion method for the determination of Green’s functions with application to a 2D saddle potential in a time-dependent electric field. Moreover, separable Hamiltonians and their product Green’s functions are discussed with application to a one-dimensional superlattice in axial electric and magnetic fields. Green’s function matching/joining techniques are introduced and applied to spatially varying mass (heterostructures) and non-local electrostatics (surface plasmons).
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Manual testing and continuous emissions testing, kiln no. 1 electrostatic precipitator inlet and stack, kiln no. 2 baghouse inlet and stack, Martin Marietta Magnesia Specialties, Woodville, Ohio: Final report. Research Triangle Park, NC: U.S. Environmental Protection Agency, Office of Air Quality Planning and Standards, 2000.

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Manual testing and continuous emissions testing, kiln no. 1 electrostatic precipitator inlet and stack, kiln no. 2 baghouse inlet and stack, Martin Marietta Magnesia Specialties, Woodville, Ohio: Final report. Research Triangle Park, NC: U.S. Environmental Protection Agency, Office of Air Quality Planning and Standards, 2000.

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Manual testing and continuous emissions testing, kiln no. 1 electrostatic precipitator inlet and stack, kiln no. 2 baghouse inlet and stack, Martin Marietta Magnesia Specialties, Woodville, Ohio: Final report. Research Triangle Park, NC: U.S. Environmental Protection Agency, Office of Air Quality Planning and Standards, 2000.

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Book chapters on the topic "Continuum electrostatics"

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Scott, L. Ridgway, and Ariel Fernández. "Continuum Equations for Electrostatics." In A Mathematical Approach to Protein Biophysics, 213–34. Cham: Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-66032-5_15.

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Ullmann, G. Matthias, and Elisa Bombarda. "Continuum Electrostatic Analysis of Proteins." In Protein Modelling, 135–63. Cham: Springer International Publishing, 2014. http://dx.doi.org/10.1007/978-3-319-09976-7_6.

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Beretta, Michela, Joana T. Pinto, and Amrit Paudel. "Powder Electrostatics in Continuous Pharmaceutical Manufacturing." In Continuous Pharmaceutical Processing and Process Analytical Technology, 125–65. Boca Raton: CRC Press, 2022. http://dx.doi.org/10.1201/9781003149835-5.

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Park, Il Han. "Continuum Shape Design Sensitivity of Electrostatic System." In Design Sensitivity Analysis and Optimization of Electromagnetic Systems, 29–112. Singapore: Springer Singapore, 2018. http://dx.doi.org/10.1007/978-981-13-0230-5_3.

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Stanzione, Stefano, Chris van Liempd, and Chris van Hoof. "An Ultra-Low-Power Electrostatic Energy Harvester Interface." In Wideband Continuous-time ΣΔ ADCs, Automotive Electronics, and Power Management, 343–52. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-41670-0_18.

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Michelitsch, Thomas M., and Gérard A. Maugin. "On the Electrostatic Fields in Dielectric Continua with Self-Similar Properties." In Advanced Structured Materials, 273–82. Berlin, Heidelberg: Springer Berlin Heidelberg, 2013. http://dx.doi.org/10.1007/978-3-642-36394-8_15.

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Luque, F. Javier, Josep Maria López, and Modesto Orozco. "Perspective on “Electrostatic interactions of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects”." In Theoretical Chemistry Accounts, 343–45. Berlin, Heidelberg: Springer Berlin Heidelberg, 2000. http://dx.doi.org/10.1007/978-3-662-10421-7_56.

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"Fast Continuum Electrostatics Methods for Structure-Based Ligand Design." In Combinatorial Library Design and Evaluation, 217–52. CRC Press, 2001. http://dx.doi.org/10.1201/9781482270761-12.

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Gunner, M. R., and N. A. Baker. "Continuum Electrostatics Approaches to Calculating pKas and Ems in Proteins." In Methods in Enzymology, 1–20. Elsevier, 2016. http://dx.doi.org/10.1016/bs.mie.2016.05.052.

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Schmickler, Wolfgang. "The metal-solution interface." In Interfacial Electrochemistry. Oxford University Press, 1996. http://dx.doi.org/10.1093/oso/9780195089325.003.0008.

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The interface between a metal and an electrolyte solution is the most important electrochemical system, and we begin by looking at the simplest case, in which no electrochemical reactions take place. The system we have in mind consists of a metal electrode in contact with a solution containing inert, nonreacting cations and anions. A typical example would be the interface between a silver electrode and an aqueous solution of KF. We further suppose that the electrode potential is kept in a range in which no or only negligible decomposition of the solvent takes place - in the case of an aqueous solution, this means that the electrode potential must be below the oxygen evolution and above the hydrogen evolution region. Such an interface is said to be ideally polarizable, a terminology based on thermodynamic thinking. The potential range over which the system is ideally polarizable is known as the potential window, since in this range electrochemical processes can be studied without interference by solvent decomposition. As we pointed out in the introduction, a double layer of equal and opposite charges exists at the interface. In the solution this excess charge is concentrated in a space-charge region, whose extension is the greater the lower the ionic concentration. The presence of this spacecharge region entails an excess (positive or negative) of ions in the interfacial region. In this chapter we consider the case in which this excess is solely due to electrostatic interactions; in other words, we assume that there is no specific adsorption. This case is often difficult to realize in practice, but is of principal importance for understanding more complicated situations. A simple but surprisingly good model for the metal-solution interface was developed by Gouy and Chapman as early as 1910. The basic ideas are the following: The solution is modeled as point ions embedded in a dielectric continuum representing the solvent; the metal electrode is considered as a perfect conductor. The distribution of the ions near the interface is calculated from electrostatics and statistical mechanics.
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Conference papers on the topic "Continuum electrostatics"

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Knepley, Matthew G., and Jaydeep P. Bardhan. "Work/Precision Tradeoffs in Continuum Models of Biomolecular Electrostatics." In ASME 2015 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2015. http://dx.doi.org/10.1115/imece2015-53579.

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The structure and function of biological molecules are strongly influenced by the water and dissolved ions that surround them. This aqueous solution (solvent) exerts significant electrostatic forces in response to the biomolecule’s ubiquitous atomic charges and polar chemical groups. In this work, we investigate a simple approach to numerical calculation of this model using boundary-integral equation (BIE) methods and boundary-element methods (BEM). Traditional BEM discretizes the protein–solvent boundary into a set of boundary elements, or panels, and the approximate solution is defined as a weighted combination of basis functions with compact support. The resulting BEM matrix then requires integrating singular or near singular functions, which can be slow and challenging to compute. Here we investigate the accuracy and convergence of a simpler representation, namely modeling the unknown surface charge distribution as a set of discrete point charges on the surface. We find that at low resolution, point-based BEM is more accurate than panel-based methods, due to the fact that the protein surface is sampled directly, and can be of significant value for numerous important calculations that require only moderate accuracy, such as the preliminary stages of rational drug design and protein engineering.
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Liu, Wing Kam, and Ashfaq Adnan. "Multiscale Modeling and Simulation for Nanodiamond-Based Therapeutic Delivery." In ASME 2010 First Global Congress on NanoEngineering for Medicine and Biology. ASMEDC, 2010. http://dx.doi.org/10.1115/nemb2010-13273.

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It has been demonstrated from recent research that nanodiamond(ND)-enabled drug delivery as cancer therapeutics represents an important component of optimized device functionality. The goal of the current research is to develop a multiscale modeling technique to understand the fundamental mechanism of a ND-based cancer therapeutic drug delivery system. The major components of the proposed device include nanodiamonds (ND), parylene buffer layer and doxorubicin (DOX) drugs, where DOX loaded self-assembled nanodiamonds are packed inside parylene capsule. The efficient functioning of the device is characterized by its ability to precisely detect targets (cancer cells) and then to release drugs at a controlled manner. The fundamental science issues concerning the development of the ND-based device includes (a) a precise identification of the equilibrium structure, surface electrostatics and self assembled morphology of nanodiamonds, (b) understanding of the drug/biomarker adsorption and desorption process to and from NDs, (c) rate of drug release through the parylene buffers, and finally, (d) device performance under physiological condition. In this study, we aim to systematically address these issues using a multscale computational framework. Specifically, the structure and electrostatics of the functionalized NDs are predicted by quantum scale calculation (Density Functional Tight Binding). The DFTB) study on smaller NDs suggests a facet dependent charge distributions on ND surfaces. Using the charges for smaller NDs (∼ valid for 1–3.3 nm dia ND), we then determined surface charges for larger (4–10 nm) truncated octahedral nanodiamonds (TOND). We found that the [100] face and the [111] face contain positively and negatively charged atoms, respectively. Employing this surface electrostatics of nanodiamonds, atomistic-scale simulations are performed to simulate the self-assembly process of the NDs and drug molecules in a solution as well as to evaluate nanoscale diffusion coefficient of DOX molecules. In order to quantify the nature of the aggregate morphology, a fractal analysis has been performed. The mass fractal dimensions for a variety of aggregate size have been obtained from molecular simulations assuming ‘diffusion-limited aggregation (DLA)’ process. Then, by considering the experimentally observed aggregate dimensions, by using DLA based fractal analysis and by utilizing Lagvankar-Gemmell Model for aggregate density, a continuum model for larger aggregates will be developed to characterize aggregate strengths and break-up mechanism, which in turn will help us to understand how aggregate size can be reduced. In this talk, an outline for this continuum model will be discussed. In addition, we have been performing molecular simulations on DOX-ND where multiple drug molecules are allowed to interact with a cluster of self-assembled nanodiamonds in pH controlled solution. The purpose of this study is to find the effect of solution pH on the loading and release of drug to and from nanodiamonds. Our initial results show that a higher pH is necessary to ensure drug release from nanodiamonds. Once we completely understand the essential physics of pH controlled drug loading and release, we plan to develop multiscale models of tumor nodules to represent them as a collection of individual tumor cells. Each cell will be then modeled as a deformable body comprised of three homogenous materials: cortex membrane, cytosol and nucleus. The cortex membrane and the cytosol will serve as a weak permeable medium where the absorption coefficients of the doxorubicin remain constant and obey Fick’s law. In this study, it will be assumed that drug release from the microdevice to its outer periphery will be governed by Fickian Diffusion. It will also be assumed that the complex flow of drug through the interstitial fluid of the body will be dictated by Darcy’s law. It will be assumed that the solute drug transport in these regions will be due to a combination of convection, diffusion, elimination in the intra- and extra-cellular space, receptive cell internalization and degradation. Results from this study will provide fundamental insight on the definitive targeting of infected cells and high resolution controlling of drug molecules.
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Tucker, Susan C., and James T. Vivian. "An improved compressible electrostatic continuum model for solvation in supercritical water." In SIMULATION AND THEORY OF ELECTROSTATIC INTERACTIONS IN SOLUTION. ASCE, 1999. http://dx.doi.org/10.1063/1.1301537.

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Rostov, I. V., M. V. Basilevsky, and M. D. Newton. "Advanced dielectric continuum models of solvation, their connection to microscopic solvent models, and application to electron transfer reactions." In SIMULATION AND THEORY OF ELECTROSTATIC INTERACTIONS IN SOLUTION. ASCE, 1999. http://dx.doi.org/10.1063/1.1301535.

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Karampinos, Dimitrios C., John G. Georgiadis, and Todd J. Martinez. "Ab Initio Investigation of Ionic Hydration With the Polarizable Continuum Model." In ASME 2005 Summer Heat Transfer Conference collocated with the ASME 2005 Pacific Rim Technical Conference and Exhibition on Integration and Packaging of MEMS, NEMS, and Electronic Systems. ASMEDC, 2005. http://dx.doi.org/10.1115/ht2005-72670.

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The formulation of an ab initio method for the quantification of the energetics of ionic hydration is reviewed from the viewpoint of thermodynamics and statistical mechanics. The numerical approach, termed as the Polarizable Continuum Model, solves the exact quantum mechanical problem for the solute coupled with the electrostatic problem of the solvent, the latter being described as an effective continuous medium. The results show that the method can reproduce the experimental values of solvation energy for 3 cations and 3 anions by using only one adjustable parameter (scaled ionic radius) and can therefore be used in the furthter study of energetics and structure of hydrated ions.
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Oates, William S. "Correlations Between Quantum Mechanics and Continuum Mechanics for Ferroelectric Material Simulations." In ASME 2013 Conference on Smart Materials, Adaptive Structures and Intelligent Systems. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/smasis2013-3184.

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Higher order effects in ferroelectric materials are investigated by integrating electron density calculations using quantum mechanics into a homogenized, nonlinear continuum modeling framework. Electrostatic stresses based on the Hellmann-Feynman theorem are used to identify connections with the higher order quadrupole density. These higher order relations are integrated into a nonlinear mechanics free energy function to simulate electromechanical coupling. A specific example is investigated by conducting density functional theory (DFT) calculations on barium titanate and fitting the results to a thermodynamic potential function. Through the use of nonlinear geometric effects, electromechanical coupling is obtained without the use of electrostrictive or piezoelectric coupling coefficients.
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Park, Jong Oh, Chan Young Choi, Jun Seong Lee, Seung Geon Hong, and IL Han Park. "Electrode Shape Optimization of Electrostatic Chuck for Uniform Force Distribution using Continuum Sensitivity Analysis." In 2019 22nd International Conference on Electrical Machines and Systems (ICEMS). IEEE, 2019. http://dx.doi.org/10.1109/icems.2019.8922034.

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Reda, Kamel, and Yong Yan. "Online continuous detection of an unbalanced metallic shaft using electrostatic sensors." In 2018 IEEE International Instrumentation and Measurement Technology Conference (I2MTC ). IEEE, 2018. http://dx.doi.org/10.1109/i2mtc.2018.8409679.

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Passandideh Fard, Mohammad, Mohammad Reza Mahpeykar, Sajad Pooyan, and Mortaza Rahimzadeh. "Numerical Simulation of Electrostatic Atomization in Spindle Mode." In ASME 2010 8th International Conference on Nanochannels, Microchannels, and Minichannels collocated with 3rd Joint US-European Fluids Engineering Summer Meeting. ASMEDC, 2010. http://dx.doi.org/10.1115/fedsm-icnmm2010-30734.

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The behavior of a liquid jet in an electrostatic field is numerically simulated. The simulations performed correspond to a transient liquid jet leaving a capillary tube maintained at a high electric potential. The surface profile of the deforming jet is defined using the VOF scheme and the advection of the liquid free surface is performed using Youngs’ algorithm. Surface tension force is treated as a body force acting on the free surface using continuum surface force (CSF) method. To calculate the effect of the electric field on the shape of the free surface, the electrostatic potential is solved first. Next, the surface density of the electric charge and the electric field intensity are computed, and then the electric force is calculated. Liquid is assumed to be a perfect conductor, thus the electric force only acts on the liquid free surface and is treated similar to surface tension using the CSF method. To verify the simulation results, a simplified case of electrowetting phenomenon is simulated and free surface shape in stable state is compared with experimental results. Then the electrostatic atomization in spindle mode is simulated and the ability of the developed code to simulate this process is demonstrated.
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Ozkan, Onur, and Vaibhav Bahadur. "Electrical Impedance Based Characterization of Wettability During Electrostatic Suppression of the Leidenfrost State." In ASME 2019 Heat Transfer Summer Conference collocated with the ASME 2019 13th International Conference on Energy Sustainability. American Society of Mechanical Engineers, 2019. http://dx.doi.org/10.1115/ht2019-3426.

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Abstract An electric field can suppress the Leidenfrost state by electrostatically attracting liquid to the surface, which results in significantly higher heat transfer. This study highlights and quantifies the statistical nature of wetting during electrostatic suppression via electrical impedance characterization of Leidenfrost pools. Firstly, electrical impedance characterization is used to study the onset of suppression of the Leidenfrost state. Two different threshold voltages are defined and measured. The first threshold voltage corresponds to the onset of transient (intermittent) wetting and the second threshold corresponds to the onset of continuous wetting. The effect of the temperature and the applied AC waveform frequency on the threshold voltages is studied. Next, the wetted area is measured for different temperatures and voltages. The statistical nature of wetting during electrostatic suppression of the Leidenfrost state is characterized. The measured wetting enhancement indicates that heat transfer can be enhanced by an order of magnitude via electrostatic suppression. Together, these results provide an in-depth understanding of electrostatic suppression, and highlight electrical impedance measurements as a powerful diagnostic tool for this field.
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Reports on the topic "Continuum electrostatics"

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Law, Edward, Samuel Gan-Mor, Hazel Wetzstein, and Dan Eisikowitch. Electrostatic Processes Underlying Natural and Mechanized Transfer of Pollen. United States Department of Agriculture, May 1998. http://dx.doi.org/10.32747/1998.7613035.bard.

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The project objective was to more fully understand how the motion of pollen grains may be controlled by electrostatic forces, and to develop a reliable mechanized pollination system based upon sound electrostatic and aerodynamic principles. Theoretical and experimental analyses and computer simulation methods which investigated electrostatic aspects of natural pollen transfer by insects found that: a) actively flying honeybees accumulate ~ 23 pC average charge (93 pC max.) which elevates their bodies to ~ 47 V likely by triboelectrification, inducing ~ 10 fC of opposite charge onto nearby pollen grains, and overcoming their typically 0.3-3.9 nN detachment force resulting in non-contact electrostatic pollen transfer across a 5 mm or greater air gap from anther-to-bee, thus providing a theoretical basis for earlier experimental observations and "buzz pollination" events; b) charge-relaxation characteristics measured for flower structural components (viz., 3 ns and 25 ns time constants, respectively, for the stigma-style vs. waxy petal surfaces) ensure them to be electrically appropriate targets for electrodeposition of charged pollen grains but not differing sufficiently to facilitate electrodynamic focusing onto the stigma; c) conventional electrostatic focusing beneficially concentrates pollen-deposition electric fields onto the pistill tip by 3-fold as compared to that onto underlying flower structures; and d) pollen viability is adequately maintained following exposure to particulate charging/management fields exceeding 2 MV/m. Laboratory- and field-scale processes/prototype machines for electrostatic application of pollen were successfully developed to dispense pollen in both a dry-powder phase and in a liquid-carried phase utilizing corona, triboelectric, and induction particulate-charging methods; pollen-charge levels attained (~ 1-10 mC/kg) provide pollen-deposition forces 10-, 77-, and 100-fold greater than gravity, respectively, for such charged pollen grains subjected to a 1 kV/cm electric field. Lab and field evaluations have documented charged vs. ukncharged pollen deposition to be significantly (a = 0.01-0.05) increased by 3.9-5.6 times. Orchard trials showed initial fruit set on branches individually treated with electrostatically applied pollen to typically increase up to ~ 2-fold vs. uncharged pollen applications; however, whole-tree applications have not significantly shown similar levels of benefit and corrective measures continue. Project results thus contribute important basic knowledge and applied electrostatics technology which will provide agriculture with alternative/supplemental mechanized pollination systems as tranditional pollen-transfer vectors are further endangered by natural and man-fade factors.
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Ahrens L. and J. W. Glenn. Continued Search for the Source of the North Conjunction Area Muon Radiation--Shielding the H20 Electrostatic Septum. Office of Scientific and Technical Information (OSTI), July 1994. http://dx.doi.org/10.2172/1132395.

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