Summation of Coulomb fields in computer-simulated disordered systems

Lekner, John

doi:10.1016/0378-4371(91)90226-3

Cited by 272 publications

(178 citation statements)

References 12 publications

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“…This approach is used in the Lekner [30] and Sperb [31] methods to efficiently sum up the 3D Coulomb sum. Although the method in its original versions has O(N 2 ) complexity, Sperb et al have developed a factorization approach which yields an O(N log N ) algorithm [32].…”

Section: Methods For Long Range Interactionsmentioning

confidence: 99%

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Computer Simulations of Charged Systems

Holm

Kremer

2001

Electrostatic Effects in Soft Matter and Biophysics

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Abstract. In this brief contribution to the Proceedings of the NATO-ASI on "Electrostatic Effects in Soft Matter and Biophysics" [1], which took place in Les Houches from Oct. 1-13, 2000, we summarize in short aspects of the simulations methods to study charged systems. After describing some basics of Monte Carlo and Molecular dynamics techniques, we describe a few methods to compute long range interactions in periodic systems. After a brief detour to mean-field models, we describe our results obtained for flexible polyelectrolytes in good and bad solvents. We follow with a description of the inhomogeneity of the counterion distribution around finite chains, and continue then with infinitely long, rodlike systems. The last part is devoted to the phenomenon of overcharging for colloidal particles and its explanation in terms of simple electrostatic arguments.

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Section: Methods For Long Range Interactionsmentioning

confidence: 99%

“…This ensures that the background still neutralizes the incoming overcharging counterion and we can apply Eq. (30). To cancel our surface charge addition we add another homogeneous surface charge density of opposite sign Zce A .…”

Section: One Colloidmentioning

confidence: 99%

Computer Simulations of Charged Systems

Holm

Kremer

2001

Electrostatic Effects in Soft Matter and Biophysics

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“…The long-ranged nature of the Coulomb interaction was numerically treated via the efficient method proposed by Lekner [68]. A summary of this method is given in Appendix A.…”

Section: Target Quantitiesmentioning

confidence: 99%

Effective interaction between helical biomolecules

Allahyarov

Löwen

2000

Phys. Rev. E

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The effective interaction between two parallel strands of helical bio-molecules, such as deoxyribose nucleic acids (DNA), is calculated using computer simulations of the "primitive" model of electrolytes. In particular we study a simple model for B-DNA incorporating explicitly its charge pattern as a double-helix structure. The effective force and the effective torque exerted onto the molecules depend on the central distance and on the relative orientation. The contributions of nonlinear screening by monovalent counterions to these forces and torques are analyzed and calculated for different salt concentrations. As a result, we find that the sign of the force depends sensitively on the relative orientation. For intermolecular distances smaller than 6Å it can be both attractive and repulsive. Furthermore we report a nonmonotonic behaviour of the effective force for increasing salt concentration. Both features cannot be described within linear screening theories. For large distances, on the other hand, the results agree with linear screening theories provided the charge of the bio-molecules is suitably renormalized.

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“…The mean volume V 0 is taken to be equivalent to that of a sphere of radius r i = 7.5 nm. The dipolar interaction energy is calculated by summing over periodic repeats of the basic simulation cell by the method of Lekner summation [19]. The simulation of the hysteresis is performed at a temperature of 300 K by the Monte Carlo method using the standard Metropolis algorithm [16,20,21].…”

Section: Simulation and Resultsmentioning

confidence: 99%

Composition dependent magnetic properties of iron oxide-polyaniline nanoclusters

Sharma

Lamba

Annapoorni

et al. 2004

Journal of Applied Physics

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γ − F e2O3 prepared by sol gel process was used to produce nanocomposites with polyaniline of varying aniline concentrations. TEM shows the presence of chain like structure for lower polyaniline concentration. The room temperature hysteresis curves show finite coercivity of ∼ 160 Oe for all the composites, while the saturation magnetization was found to decrease with increasing polymer content. ZFC -FC magnetization measurements indicate high blocking temperatures. It is believed that this indicates a strongly interacting system, which is also shown by our TEM results. Monte Carlo simulations performed on a random anisotropy model with dipolar and exchange interactions match well with experimental results.

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Summation of Coulomb fields in computer-simulated disordered systems

Cited by 272 publications

References 12 publications

Computer Simulations of Charged Systems

Computer Simulations of Charged Systems

Effective interaction between helical biomolecules

Composition dependent magnetic properties of iron oxide-polyaniline nanoclusters

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