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  • 1
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    Advanced Computer Simulation Approaches for Soft Matter Sciences I (2005)
    Berlin, Heidelberg : Springer
    Details
    Keywords: Chemistry ; Materials ; Physics ; Polymers ; Soft condensed matter
    ISBN: 9783540315582
    URL: https://doi.org/10.1007/b98052
    Language: English
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    E-BOOK
  • 2
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    Advanced Computer Simulation Approaches for Soft Matter Sciences II (2005)
    Berlin, Heidelberg : Springer
    Details
    Keywords: Chemistry ; Materials ; Physics ; Polymers ; Soft condensed matter
    ISBN: 9783540315810
    URL: https://doi.org/10.1007/b136792
    Language: English
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  • 3
    Electronic Resource
    Electronic Resource
    Like-charge colloid–polyelectrolyte complexation (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 2947-2960 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We investigate the complexation of a highly charged sphere with a long flexible polyelectrolyte, both negatively charged in a salt-free environment. Electroneutrality is insured by the presence of divalent counterions. Using molecular dynamics within the framework of the primitive model, we consider different Coulomb coupling regimes. At strong Coulomb coupling we find that the adsorbed chain is always confined to the colloidal surface but forms different conformations that depend on the linear charge density of the chain. A mechanism involving the polyelectrolyte overcharging is proposed to explain these structures. At intermediate Coulomb coupling, the chain conformation starts to become three-dimensional, and we observe multilayering of the highly charged chain while for lower charge density the chain wraps around the colloid. At weak Coulomb coupling, corresponding to an aqueous solvent, we still find like-charge complexation. In this latter case the chain conformation exhibits loops. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1490595
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  • 4
    Electronic Resource
    Electronic Resource
    Electrostatics in periodic slab geometries. II (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 2503-2512 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In our preceeding Paper I [Ref. 16] a method was developed to subtract the interactions due to periodically replicated charges (or other long-range entities) in one spatial dimension. The method constitutes a generalized "electrostatic layer correction" which adapts any standard three-dimensional summation method to slab-like conditions. Here the implementation of the layer correction is considered in detail for the standard Ewald (EW3DLC) and the P3M mesh Ewald (P3MLC) methods. In particular this method offers a strong control on the accuracy and an improved computational complexity of O(N log N) for mesh-based implementations. We derive anisotropic Ewald error formulas and give some fundamental guidelines for optimization. A demonstration of the accuracy, error formulas and computation times for typical systems is also presented.© 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1491954
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  • 5
    Electronic Resource
    Electronic Resource
    Estimate of the cutoff errors in the Ewald summation for dipolar systems (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 6351-6359 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Theoretical estimates for the cutoff errors in the Ewald summation method for dipolar systems are derived. Absolute errors in the total energy, forces and torques, both for the real and reciprocal space parts, are considered. The applicability of the estimates is tested and confirmed in several numerical examples. We demonstrate that these estimates can be used easily in determining the optimal parameters of the dipolar Ewald summation in the sense that they minimize the computation time for a predefined, user set, accuracy. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1398588
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  • 6
    Electronic Resource
    Electronic Resource
    End effects of strongly charged polyelectrolytes: A molecular dynamics study (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 9674-9682 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We investigate end effects in the ion distribution around strongly charged, flexible polyelectrolytes with a quenched charge distribution by molecular dynamics simulations of dilute polyelectrolyte solutions. We take the counterions explicitly into account and calculate the full Coulomb interaction via a Ewald summation method. We find that the free counterions of the solution are distributed in such a way that a fraction of the chain charges is effectively neutralized. This in turn leads to an effective charge distribution which is similar to those found for weakly charged titrating polyelectrolytes that have an annealed charge distribution. The delicate interplay between the electrostatic interactions, the chain conformation and the counterion distribution is studied in detail as a function of different system parameters such as the chain length Nm, the charge fraction f, the charged particle density ρ, the ionic strength and the solvent quality. Comparisons are made with predictions from a scaling theory. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1370077
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  • 7
    Electronic Resource
    Electronic Resource
    Electrostatics in periodic slab geometries. I (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 2496-2502 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We propose a new method to sum up electrostatic interactions in two-dimensional (2D) slab geometries. It consists of a combination of two recently proposed methods: the 3D Ewald variant of Yeh and Berkowitz [J. Chem. Phys. 111, 3155 (1999)] and the purely 2D method MMM2D by Arnold and Holm [Chem. Phys. Lett. 354, 324 (2002). The basic idea involves two steps: First we use a three-dimensional summation method whose summation order is changed to sum up the interactions in a slab-wise fashion. Second we subtract the unwanted interactions with the replicated layers analytically. The resulting method has full control over the introduced errors. The time to evaluate the layer correction term scales linearly with the number of charges, so that the full method scales like an ordinary 3D Ewald method, with an almost linear scaling in a mesh based implementation. In this paper we will introduce the basic ideas, derive the layer correction term, and numerically verify our analytical results. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1491955
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  • 8
    Electronic Resource
    Electronic Resource
    Neutrino spectrum of Einstein universes (1988)
    College Park, Md. : American Institute of Physics (AIP)
    Journal of Mathematical Physics 29 (1988), S. 2273-2279 
    Details
    ISSN: 1089-7658
    Source: AIP Digital Archive
    Topics: Mathematics , Physics
    Notes: The study of higher-dimensional Kaluza–Klein universes constructed from the unitary groups UN is continued. They form Bergmann manifolds of dimension N2 with Finslerian geometry induced by their hyperspin structure. In this paper Lagrangians for relativistic wave equations, which are generalizations of the Klein–Gordan, Dirac, and Weyl neutrino equations, are formulated. The wave equations are in general of differential order N. The hyperneutrino equation is examined in detail as the simplest example and its discrete symmetries are discussed. It is found that for N=3 and N〉4 TCP and all its constituent symmetries are violated. The boson calculus is used to solve the linear neutrino equation exactly on UN and the energy spectra of the neutrino and antineutrino are presented. It is found that the density ratio of negative to positive energy states is unity only for N=2, producing asymmetry for all higher-dimensional UN. The neutrino acquires a negligible rest mass of O(10−31 eV) due to the global curvature of our manifold.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.528107
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  • 9
    Electronic Resource
    Electronic Resource
    How to mesh up Ewald sums. I. A theoretical and numerical comparison of various particle mesh routines (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 7678-7693 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Standard Ewald sums, which calculate, e.g., the electrostatic energy or the force in periodically closed systems of charged particles, can be efficiently speeded up by the use of the fast Fourier transformation (FFT). In this article we investigate three algorithms for the FFT-accelerated Ewald sum, which have attracted widespread attention, namely, the so-called particle–particle–particle mesh (P3M), particle mesh Ewald (PME), and smooth PME method. We present a unified view of the underlying techniques and the various ingredients which comprise those routines. Additionally, we offer detailed accuracy measurements, which shed some light on the influence of several tuning parameters and also show that the existing methods — although similar in spirit — exhibit remarkable differences in accuracy. We propose a set of combinations of the individual components, mostly relying on the P3M approach, that we regard to be the most flexible. The issue of estimating the errors connected with particle mesh routines is reserved to paper II. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477414
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  • 10
    Electronic Resource
    Electronic Resource
    How to mesh up Ewald sums. II. An accurate error estimate for the particle–particle–particle-mesh algorithm (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 7694-7701 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We construct an accurate estimate for the root mean square force error of the particle–particle–particle mesh (P3M) algorithm by extending a single particle pair error measure which has been given by Hockney and Eastwood. We also derive an easy to use analytic approximation to the error formula. This allows a straightforward and precise determination of the optimal splitting parameter (as a function of system specifications and P3M parameters) and hence knowledge of the force accuracy prior to the actual simulation. The high quality of the estimate is demonstrated in several examples. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477415
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