Simulation study of lateral diffusion in lipid-sterol bilayer mixtures

We employ off-lattice Monte Carlo simulations to study lateral diffusion in lipid-sterol bilayers using a two-dimensional model system which has been designed to simulate the experimental phase diagrams of both lipid-cholesterol and lipid-lanosterol systems. We focus on the effects of varying sterol concentration and temperature on the tracer diffusion coefficient, D, which characterizes the lateral motion of single tagged lipids in a bilayer. Generally, we find that increasing the cholesterol concentration suppresses D due to an increased conformational ordering of lipid chains. We argue that this effect competes with an increase in the average free area per lipid, which favours an increase in D. At temperatures close to the main transition temperature, the competition between the two effects leads to intriguing behavior of D. Overall, the model results are in excellent qualitative agreement with available experimental results for lipid-cholesterol mixtures. Additional studies of a model lipid-lanosterol system, for which experimental diffusion results are not available, predict that the presence of lanosterol has a smaller effect than cholesterol on reducing D relative to the pure lipid system. We conclude that the molecular model employed contains the essential features required to describe many of the qualitative features of the lateral diffusion behavior in lipid-sterol systems. Received 24 November 2000 and Received in final form 30 April 2001     

Dipolar coupling effect in magnetic bilayer system

Equilibrium micromagnetic structures in a bilayer system composed of two thin cobalt films separated by a non magnetic spacer are systematically analysed. These 2D magnetization distributions are obtained by numerical computations according to different set of magnetic and geometric parameters. The coupling effect due to the dipolar long range interaction (or stray-field effect) between the two Co layers is studied through the evolution of the magnetic pattern in the stack with or without an applied field and compared to a continuous film of same thickness. Special attention is paid to the hysteresis process in a bilayer. Even though the general aspect of the magnetization distribution looks like a Landau-Lifshitz structure, the absence of any core in the vortex of the magnetic structure is analysed in relation to a possible disappearence of (topological) hysteresis. Received 12 December 2001     

Charge profile of surface doped C60

We study the charge profile of a C₆₀-FET (field effect transistor) as used in the experiments of Sch?n, Kloc and Batlogg. Using a tight-binding model, we calculate the charge profile treating the Coulomb interaction in a mean-field approximation. At low doping, the charge profile behaves similarly to the case of a continuous space-charge layer and becomes confined to a single interface layer for doping higher than ∼ 0.3 electron (or hole) per C₆₀ molecule. The morahedral disorder of the C₆₀ molecules smoothens the structure in the density of states. Received 21 June 2001     

Shapes of nearly cylindrical, axisymmetric bilayer membranes

Shapes of nearly cylindrical sections of axisymmetric phospholipid membranes are studied theoretically. Describing the shape of such sections by their deviation from a reference cylinder, the well-established shape equation for axisymmetric bilayer membranes is expanded in terms of this deviation, and it is then solved analytically. The phase diagram shows the resulting stationary shapes as functions of system parameters and external conditions, i.e., the pressure difference across the membrane, the membrane tension, the difference between the tensions of the two monolayers, and the axial force acting on the vesicle. The accuracy of the approximate analytical solution is demonstrated by comparison with numerical results. The obtained analytical solution allows to extend the analysis to include shapes where numerical methods have failed. Received 27 September 2000 and Received in final form 26 March 2001     

Non-linear dynamics of spinodal decomposition

We develop a new technique describing the non linear growth of interfaces. We apply this analytical approach to the one dimensional Cahn-Hilliard equation. The dynamics is captured through a solvability condition performed over a particular family of quasi-static solutions. The main result is that the dynamics along this particular class of solutions can be expressed in terms of a simple ordinary differential equation. The density profile of the stationary regime found at the end of the non-linear growth is also well characterized. Numerical simulations are compared in a satisfactory way with the analytical results through three different fitting methods and asymptotic dynamics are well recovered, even far from the region where the approximations hold. Received 16 October 2001 / Received in final form 15 March 2002 Published online 2 October 2002 RID="a" ID="a"e-mail: josseran@lmm.jussieu.fr RID="b" ID="b"UMR CNRS 7607     

Nanoparticles superficial density of charge in electric double-layered magnetic fluid: A conductimetric and potentiometric approach

We analyze potentiometric and conductimetric measurements simultaneously performed on Electric Double-Layer Magnetic Fluid based on cobalt ferrite nanoparticles, in order to obtain the pH-dependence of the particle surface charge density. We propose a mechanism for the charging of the particle surface. This model considers the ferrofluid solution as a mixture of strong and weak diprotic acids. We show how an exact analytical treatment involving proton transfer between the particle surface and the bulk solution allows the construction of a speciation diagram of the charged superficial sites. The saturation value of the superficial density of charge is found to be equal to 0.326 ± 0.065 C m^-2. Received 9 May 2001 and Received in final form 17 July 2001     

Coupled aggregation and sedimentation processes: Three-dimensional off-lattice simulations

Coupled aggregation and sedimentation processes were studied by means of three-dimensional computer simulations. For this purpose, a large prism with no periodic boundary conditions for the sedimentation direction was considered. Furthermore, three equally sized and mutually excluded regions were defined inside the prism, a top, a middle and a bottom region. This allows to study the time evolution of the cluster size distribution and the cluster structure separately for each region. The mass distribution profile and the center-of-mass position were also accessed as a function of time. For the bottom region, the effects of the sediment formation on the kinetics of growth and on the cluster structure were clearly observed. The obtained results not only agree with the experimental data obtained by Allain et al. (C. Allain, M. Cloitre, M. Wafra, Phys. Rev. Lett. 74, 1478 (1995)) and with the simulations made by Gonzalez (A.E. Gonzalez, Phys. Rev. Lett. 86, 1243 (2001)), but also allow to gain further insight into the details. Received 7 November 2001     

Solid-state reaction in Ti/Ni multilayers studied by magneto-optical and optical spectroscopies, and X-ray diffraction

Comparative study of the solid-state reaction (SSR) in a series of Ti/Ni multilayered films (MLF) with a bilayer period of 0.65-22.2 nm and a constant Ti to Ni sublayer thickness ratio has been performed by using the experimental and computer-simulated magneto-optical (MO) and optical spectroscopies as well as X-ray diffraction (XRD). It was shown that alloyed-like regions in an amorphous structure is spontaneously formed near the interfaces between pure elements during the film deposition. The thickness of this region was estimated as 2-3.8 nm on the basis of the MO and optical studies. The SSR in the Ti/Ni MLF caused by an annealing at 580 K for 60 min increases the thickness of these interfacial amorphous regions. It was shown that SSR takes place mainly in the Ti/Ni MLF with relatively “thick” sublayers. The existence of a threshold nominal Ni-sublayer thickness for observing the equatorial Kerr effect of about 3.0 and 4.5 nm for the as-deposited and annealed Ti/Ni MLF, respectively, is explained by formation of the nonmagnetic alloyed regions between pure components during the film deposition as a result of the SSR. For the case of Ti/Ni MLF, the MO and optical approaches turn out to be more sensitive in determining the thickness of the reacted zone, while XRD is more useful for the structural analysis. It was also shown that the very thin nonreacted Ni sublayers have different MO properties (and hence electronic structure) from the bulk. Received 2 May 2001 and Received in final form 21 November 2001     

Asymmetric landscapes of early spinodal decomposition

We address the effect of an asymmetric concentration-dependent mobility on the early stages of spinodal decomposition in polymer blends and solutions, and characterise it quantitatively. This is particularly important when one of the components has a slower dynamics than the other, e.g., because it is closer to its glass transition, or is weakly cross-linked. Composition mode coupling is proposed as the underlying physical mechanism, and then investigated by means of numerical simulations of the Cahn-Hilliard equation in one (1d) and two (2d) dimensions. In general, this coupling broadens the peak in the structure factor: in 1d an asymmetric concentration profile is obtained, with sharpened interfaces, whereas in 2d the formation is favoured of sharp peaks of the phase rich in the more mobile component. It is shown how the changing morphology of this phase-separating system can be described with the aid of Minkowski functionals. Received 28 August 2000 and Received in final form 18 July 2001     

Pairwise entanglement in symmetric multi-qubit systems

For pairs of particles extracted from a symmetric state of N two-level systems, the two-particle density matrix is expressed in terms of expectation values of collective spin operators for the large system. Results are presented for experimentally relevant examples of pure states: Dicke states | S, M>, spin coherent, and spin squeezed states, where only the symmetric subspace, S = N/2 is populated, and for thermally entangled mixed states populating also lower S values. The entanglement of the extracted pair is then quantified by a calculation of the concurrence, which provides directly the entanglement of formation of the pair. Received 9 May 2001 and Received in final form 16 November 2001     

Stretched exponential relaxation in the Coulomb glass

The relaxation of the specific heat and the entropy to their equilibrium values is investigated numerically for the three-dimensional Coulomb glass at very low temperatures. The long time relaxation follows a stretched exponential function, f (t) = f ₀exp - (t/τ)^β , with the exponent β increasing with the temperature. The relaxation time diverges as an Arrhenius law when T→ 0. Received 24 May 2001 and Received in final form 12 September 2001     

Semiclassical theory of integrable and rough Andreev billiards

We study the effect on the density of states in mesoscopic ballistic billiards to which a superconducting lead is attached. The expression for the density of states is derived in the semiclassical S-matrix formalism shedding light onto the origin of the differences between the semiclassical theory and the corresponding result derived from random matrix models. Applications to a square billiard geometry and billiards with boundary roughness are discussed. The saturation of the quasiparticle excitation spectrum is related to the classical dynamics of the billiard. The influence of weak magnetic fields on the proximity effect in rough Andreev billiards is discussed and an analytical formula is derived. The semiclassical theory provides an interpretation for the suppression of the proximity effect in the presence of magnetic fields as a coherence effect of time reversed trajectories. It is shown to be in good agreement with quantum mechanical calculations. Received 21 August 1999 and Received in final form 21 March 2001     

Spontaneous thermal expansion of nematic elastomers

We study the monodomain (single-crystal) nematic elastomer materials, all side-chain siloxane polymers with the same mesogenic groups and crosslinking density, but differing in the type of crosslinking. Increasing the proportion of long di-functional segments of main-chain nematic polymer, acting as network crosslinking, results in dramatic changes in the uniaxial equilibrium thermal expansion on cooling from the isotropic phase. At higher concentration of main chains their behaviour dominates the elastomer properties. At low concentration of main-chain material, we detect two distinct transitions at different temperatures, one attributed to the main-chain, the other to the side-chain component. The effective uniaxial anisotropy of nematic rubber, r(T) = / proportional to the effective nematic order parameter Q(T), is given by an average of the two components and thus reflects the two-transition nature of thermal expansion. The experimental data is compared with the theoretical model of ideal nematic elastomers; applications in high-amplitude thermal actuators are discussed in the end. Received 25 June 2001 and Received in final form 29 September 2001     

Emergence of Fermi-Dirac thermalization in the quantum computer core

We model an isolated quantum computer as a two-dimensional lattice of qubits (spin halves) with fluctuations in individual qubit energies and residual short-range inter-qubit couplings. In the limit when fluctuations and couplings are small compared to the one-qubit energy spacing, the spectrum has a band structure and we study the quantum computer core (central band) with the highest density of states. Above a critical inter-qubit coupling strength, quantum chaos sets in, leading to quantum ergodicity of eigenstates in an isolated quantum computer. The onset of chaos results in the interaction induced dynamical thermalization and the occupation numbers well described by the Fermi-Dirac distribution. This thermalization destroys the noninteracting qubit structure and sets serious requirements for the quantum computer operability. Received 3 July 2001 and Received in final form 9 September 2001     

Soft X-ray magnetic circular dichroism in Fe and Fe 0.50 Co 0.48 V 0.02 films: quantitative analysis of transmission

Magnetic circular dichroism (MCD) in X-ray absorption has been measured at the L _{2, 3} edges of Fe in ex-situ grown Fe and Fe _0.50 Co _0.48 V _0.02 films by means of the transmission method. A new approach is developed for fitting the observed transmittance, which describes the resonance lineshapes as (generalized) Fano profiles. Analytical integration of each single resonance allows a more reliable determination of the orbital and spin magnetic moments based on the MCD sum rules. The results are consistent with an increase of the Fe spin and orbital magnetic moment in Fe-Co alloys as obtained by other experiments and band structure calculations. Received 15 August 2000 and Received in final form 11 June 2001     

Interactions between isolated nucleosome core particles: A tail-bridging effect?

Interactions between isolated nucleosome core particles are studied as a function of the monovalent salt concentration by osmometry and by electrophoretic mobility measurements. The data are compared to the measurements performed on the protein-free DNA fragments and also analysed using the conventional theoretical approach. At low salt, an electrostatic screening effect accounts for the variation of the second virial coefficient whereas the simple hard-core contribution becomes predominant at high salt. In the intermediate range, an attraction occurs. In the light of previous results (Mangenot et al. Biophys. J. 82, 345 (2002)), we show that the flexible basic proteic tails are responsible for this attraction. A tail-bridging effect is discussed. Received 4 October 2001     

Calculation of partial structure factors of a less-simple binary alloy

The partial static structure factors, using the Faber-Ziman (FZ) theory, have been calculated for Ag-In alloy. For 20% Ag at 623 K and 70% Ag at 973 K, the interionic pair potential based on the Bretonnet-Silbert (BS) formalism are calculated and the hard sphere diameters for the component elements are estimated from the potential profile using the linearised Weeks-Chandler-Andersen (LWCA) method. The average number densities are calculated on the assumption that the atomic volumes are simply additive. The calculated structure factors are compared with the experimental values. The partial structure factors for Ag-Ag at 20% Ag and In-In at 70% Ag appear to be slightly out of phase with the calculated values particularly in large q-region. From the calculations it appears that this discrepancy is related to the process of derivation of the experimental structure factors from the total one, and the Ag-In alloy can be described by a mixture of hard spheres. Received 31 October 2001 and Received in final form 10 January 2002     

Experimental transition probabilities in N III,N IV and N V spectra

We have obtained transition probabilities (Einstein's A values) of thirteen transitions in doubly (N III), six in triply (N IV) and two in four times (N V) ionized nitrogen spectra belonging to the 3s-3p and 3p-3d transitions using a relative line intensity ratio (RLIR) technique. The linear low-pressure pulsed arc was used as an optically thin plasma source operated at 51 400 K electron temperature and 2.2×10²³ m^-3 electron density in nitrogen plasma. Our A values are compared to recent theoretical and experimental data. Received 18 December 2001 / Received in final form 29 January 2002 Published online 28 June 2002     

Fractionally charged excitations in the charge density wave state of a quarter-filled t-J chain with quantum phonons

Elementary excitations of the 4k _F charge density wave state of a quarter-filled strongly correlated electronic one-dimensional chain are investigated in the presence of dispersionless quantum optical phonons using Density Matrix Renormalization Group techniques. Such excitations are shown to be topological solitons carrying charge e/2 and spin zero. Relevance to the 4k _F charge density wave instability in (DI - DCNQI)₂ A g or recently discovered in (TMTTF)₂X ( X=PF ₆, AsF₆) is discussed. Received 30 March 2001 and Received in final form 11 May 2001