A Sixth-order Image Approximation to the Ionic Solvent Induced Reaction Field
نویسندگان
چکیده
منابع مشابه
A Sixth-order Image Approximation to the Ionic Solvent Induced Reaction Field
A recent article by Deng and Cai introduced fourth-order image approximations to the reaction field for a charge inside a dielectric sphere immersed in a solvent of low ionic strength. To represent such a reaction field, the image approximations employ a point charge at the classical Kelvin image point and two line charges that extend from the Kelvin image point along the radial direction to in...
متن کاملNew versions of image approximations to the ionic solvent induced reaction field
A recent article by Deng and Cai (Extending the fast multipole method for charges inside a dielectric sphere in an ionic solvent: High-order image approximations for reaction fields, to appear in J. Comput. Phys.) introduced two fourth-order image approximations to the reaction field for a charge inside a dielectric sphere immersed in a solvent of low ionic strength. To represent such a reactio...
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Two methods of discrete images are proposed to approximate the reaction field from ionic solvent for a point charge inside a dielectric spherical cavity. Fast and accurate calculation of such a reaction field is needed in hybrid explicit/implicit solvation models of biomolecules. A firstand a second-order image approximation methods, in the order of u = λa (λ – the inverse Debye screening lengt...
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The recently developed high-order accurate multiple image approximation to the reaction field for a charge inside a dielectric sphere [J. Comput. Phys., 223 (2007) 846-864] is compared favorably to other commonly employed reaction field schemes. These methods are of particular interest because they are useful in the study of biological macromolecules by the Monte Carlo and Molecular Dynamics me...
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3,4-Dihydropyrimidin-2(1H)-ones were synthesised in high yields by one-pot three-component Biginelli condensation in the presence of room temperature ionic liquids such as 1-n-butyl-3-methylimidazolium tetrafluoroborate (BMImBF4) or hexafluorophosphorate (BMImPF6) as catalysts under solvent-free and neutral conditions. © 2001 Elsevier Science Ltd. All rights reserved. Recently, the interest in ...
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ژورنال
عنوان ژورنال: Journal of Scientific Computing
سال: 2009
ISSN: 0885-7474,1573-7691
DOI: 10.1007/s10915-009-9307-z