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R Everaers

Publications and source records attributed to R Everaers.

8 recordsLinked to original sources
PubMed2006

Simulating nanoscale dielectric response.

We introduce a constrained energy functional to describe dielectric response. We demonstrate that the local functional is a generalization of the long-ranged Marcus energy. Our reformulation is used to implement a cluster Monte Carlo algorithm for the simulation of dielectric media. The algorithm avoids solving the Poisson equation and remains efficient in the presence of spatial heterogeneity, nonlinearity, and scale dependent dielectric properties.

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PubMed2006

Coarse-grained interaction potentials for anisotropic molecules.

We have proposed an efficient parametrization method for a recent variant of the Gay Berne potential for dissimilar and biaxial particles [Phys. Rev. E 67, 041710 (2003)] and demonstrated it for a set of small organic molecules. Compared with the previously proposed coarse-grained models, the new potential exhibits a superior performance in close contact and large distant interactions. The repercussions of thermal vibrations and elasticity have been studied through a statistical method. The study justifies that the potential of mean force is representable with the same functional form, extending the application of this coarse-grained description to a broader range of molecules. Moreover, the advantage of employing coarse-grained models over truncated atomistic summations with large distance cutoffs has been briefly studied.

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PubMed2003

Interaction potentials for soft and hard ellipsoids.

Using results from colloid science we derive interaction potentials for computer simulations of mixtures of soft or hard ellipsoids of arbitrary shape and size. Our results are in many respects reminicent of potentials of the Gay-Berne type but have a well-defined microscopic interpretation and no adjustable parameters. Since our potentials require the calculation of similar variables, the modification of existing simulation codes for Gay-Berne potentials is straightforward. The computational performance should remain unaffected.

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PubMed2002

The electrostatic persistence length of polymers beyond the OSF limit.

We use large-scale Monte Carlo simulations to test scaling theories for the electrostatic persistence length l(e) of isolated, uniformly charged polymers with Debye-Hückel intrachain interactions in the limit where the screening length kappa(-1) exceeds the intrinsic persistence length of the chains. Our simulations cover a significantly larger part of the parameter space than previous studies. We observe no significant deviations from the prediction l(e) proportional to kappa(-2) by Khokhlov and Khachaturian which is based on applying the Odijk-Skolnick-Fixman theories of electrostatic bending rigidity and electrostatically excluded volume to the stretched de Gennes-Pincus-Velasco-Brochard polyelectrolyte blob chain. A linear or sublinear dependence of the persistence length on the screening length can be ruled out. We show that previous results pointing into this direction are due to a combination of excluded-volume and finite chain length effects. The paper emphasizes the role of scaling arguments in the development of useful representations for experimental and simulation data.

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PubMed2001

Screening of hydrodynamic interactions in semidilute polymer solutions: a computer simulation study.

We study single-chain motion in semidilute solutions of polymers of length N=1000 with excluded-volume and hydrodynamic interactions by a novel algorithm. The crossover length of the transition from Zimm (short lengths and times) to Rouse dynamics (larger scales) is proportional to the static screening length. The crossover time is the corresponding Zimm time. Our data indicate Zimm behavior at large lengths but short times. There is no hydrodynamic screening until the chains feel constraints, after which they resist the flow: "Incomplete screening" occurs in the time domain.

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PubMed2000

Conformations of random polyampholytes

We study the size R(g) of random polyampholytes (i.e., polymers with randomly charged monomers) as a function of their length N. All results of our extensive Monte Carlo simulations can be rationalized in terms of the scaling theory we develop for the Kantor-Kardar necklace model, although this theory neglects the quenched disorder in the charge sequence along the chain. We find approximately N1/2. The elongated globule model, the initial predictions of both Higgs and Joanny ( approximately N1/3) and Kantor and Kardar ( approximately N), and previous numerical estimates are ruled out.

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PubMed2000

Self-similar chain conformations in polymer gels

We use molecular dynamics simulations to study the swelling of randomly end-cross-linked polymer networks in good solvent conditions. We find that the equilibrium degree of swelling saturates at Q(eq) approximately N(3/5)(e) for mean strand lengths &Nmacr;(s) exceeding the melt entanglement length N(e). The internal structure of the network strands in the swollen state is characterized by a new exponent nu = 0.72+/-0.02. Our findings can be rationalized by a Flory argument for a self-similar structure of mutually interpenetrating network strands, agree partially with the classical Flory-Rehner theory, and are in contradiction to de Gennes' c(*)-theorem.

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