N-body study of anisotropic membrane inclusions: Membrane mediated interactions and ordered aggregation

We study the collective behavior of inclusions inducing local anisotropic curvatures in a flexible fluid membrane. The N-body interaction energy for general anisotropic inclusions is calculated explicitly, including multi-body interactions. Long-range attractive interactions between inclusions are found to be sufficiently strong to induce aggregation. Monte Carlo simulations show a transition from compact clusters to aggregation on lines or circles. These results might be relevant to proteins in biological membranes or colloidal particles bound to surfactant membranes. Received 30 July 1999 and Received in final form 8 September 1999     

A simple model potential description of the alkaline earth isoelectronic sequences

We have developed a simple model potential with a hard core and the correct large-r Coulombic behaviour, to describe the interaction of an electron with a closed shell. One has an exact, analytic ground state wave function for this potential. This potential is used to develop two-electron perturbed and unperturbed wave functions, with the correct asymptotic behaviour and cusp conditions. These wave functions allow us to obtain accurate values for the two-electron energies, polarisabilities, hyperpolarisabilities, and dispersion coefficients of alkaline earth sequences. Many of these results are the only ones available in the literature. Received 29 July 1999 and Received in final form 16 November 1999     

Settling and fluidization of non Brownian hard spheres in a viscous liquid

A mean field approach is used to estimate the energy dissipation during the homogeneous sedimentation or the particulate fluidization of non Brownian hard spheres in a concentrated suspension of infinite extent. Depending on inertial screening and the range of the hydrodynamic interactions, the effective buoyancy force is determined either from the average suspension density in a Stokes flow or from the fluid density in the turbulent flow regime. An energy balance then yields a settling or fluidization law depending on the particle Reynolds number in reasonable agreement with the Richardson and Zaki correlation and recent experimental results for particle settling or fluidization. We further estimate the energy dissipation in the turbulent boundary layers around the particles to precise the Reynolds number dependence of the hindered settling function in the intermediate flow regime. Received 22 February 1999 and Received in final form 14 June 1999     

Membrane-mediated interactions of rod-like inclusions

Inclusions embedded in lipid membranes undergo a mediated force, due to the tendency of the membrane to relax its excess of elastic energy. In this paper we determine the exact shape of a two-dimensional vesicle hosting two different inclusions, and we analyse how the inclusion conformation influences the mediated interaction. We find non-trivial equilibrium configurations for the inclusions along the hosting membrane, and we derive the complete phase diagram of the mediated interaction. In particular, we find a non-vanishing mediated force even when the distance between the inclusions is much greater than their size. Our model can be applied to describe the mediated interactions of parallel, elongated inclusions embedded in three-dimensional membranes. Received 22 October 2001 and Received in final form 8 March 2002     

Microscopic membrane elasticity and interactions among membrane inclusions: interplay between the shape, dilation, tilt and tilt-difference modes

A phenomenological Landau elasticity for the shape, dilation, and lipid-tilt of bilayer membranes is developed. The shape mode couples with the sum of the monolayers' tilt, while the dilation mode couples with the difference of the monolayers' tilts. Interactions among membrane inclusions within regular arrays are discussed. Inclusions modifying the membrane thickness and/or inducing a tilt-difference due to their convex or concave shape yield a dilation-induced attraction and a tilt-difference-induced repulsion. The resulting interaction can stabilize 2D crystal phases, with the possible coexistence of different lattice spacings when the dilation-tilt-difference coupling is large. Inclusions favoring crystals are those with either a long-convex or a short-concave hydrophobic core. Inclusions inducing a local membrane curvature due to their conical shape repel one another. At short inclusions separations, a tilt comparable with the inclusion's cone angle develops: it relaxes the membrane curvature and reduces the repulsion. At large separations the tilt vanishes, whatever the value of the shape-tilt coupling. Received 23 October 1998 and Received in final form 12 January 1999     

Comparison of two representations of a random cut of identical sphere packing

We compare two-dimensional froths obtained by radical tessellation of random planar cuts made through disordered assemblies of monosize spheres at different packing fractions C from C=0 to C=0.64 with two-dimensional stereological cuts obtained through the three-dimensional froths made with the same packing. We have built numerically the packings using different algorithms. The study of both topological and metric properties shows significant differences between the two representations. Received 26 May 1999 and Received in final form 13 November 1999     

The fluid-solid transition of Dzugutov's potential

We have studied fluid-solid phase transformations of materials interacting via the Dzugutov potential (Phys. Rev. A 46, R2984 (1992)). We present evidence from molecular dynamics simulations that this interaction does not exhibit a liquid phase. If a mixed potential (r) is formed by a linear superposition of and the Lennard-Jones potential , then the liquid phase disappears at a fraction of less than 60% . Received 15 June 1998 and Received in final form 8 July 1999     

Alignment-orientation conversion in molecules in an external magnetic field caused by a hyperfine structure

The paper presents a discussion on the problem of alignment-orientation conversion in an excited state of molecules. It is shown that a rather strong alignment-orientation conversion effect in the excited molecular state can be caused by a joint action of an external magnetic field and hyperfine interaction. The orientation thus created is transverse, i.e. perpendicular to the direction of the external magnetic field. The magnitude of this effect is analyzed as dependent on molecular parameters. Received 15 July 1999 and Received in final form 17 November 1999     

Heat transport through a quantum dot with one-dimensional interacting leads under Coulomb blockade regime

The peculiarities of a low temperature heat transfer through a ballistic quantum dot (a double potential barrier) with interacting leads due to a long-range Coulomb interaction (in the geometrical capacitance approach) are considered. It is found that the thermal conductance K shows periodic peaks as a function of the electrostatic potential of a dot at low temperatures. At the peak maximum it is whereas near the minimum it is . Near the peak maximum the dependence K(T) is essentially nonmonotonic at the temperatures correspondent to the level spacing in the quantum dot. Received 20 October 1999 and Received in final form 20 January 2000     

Inclusions induced phase separation in mixed lipid film

The effect of rigid inclusions on the phase behavior of a film containing a mixture of lipid molecules is investigated. In the proposed model, the inclusion-induced deformation of the film, and the resulting energy cost are strongly dependent upon the spontaneous curvature of the mixed film. The spontaneous curvature is in turn strongly influenced by the composition of film. This coupling between the film composition and the energy per inclusion leads to a lateral modulation of the composition, which follows the local curvature of the membrane. In particular, it is shown that inclusions may induce a global phase separation in a film which would otherwise be homogeneously mixed. The mixed film is then composed of patches of different average composition, separated by the inclusions. This process may be of relevance to explain some aspects of lipid-protein association in biological membranes. Received 8 April 1999 and Received in final form 4 October 1999     

Enskog-Landau kinetic equation for multicomponent mixture. Analytical calculation of transport coefficients

The Enskog-Landau kinetic equation is considered to describe non-equilibrium processes of a mixture of charged hard spheres. This equation has been obtained in our previous papers by means of the non-equilibrium statistical operator method. The normal solution of this kinetic equation found in the first approximation using the standard Chapman-Enskog method is given. On the basis of the found solution the flows and transport coefficients have been calculated. All transport coefficients for multicomponent mixture of spherical Coulomb particles are presented analytically for the first time. Numerical calculations of thermal conductivity and thermal diffusion coefficient are performed for some specific mixtures of noble gases of high density. We compare the calculations with those ones for point-like neutral and charged particles. Received 10 June 1999 and Received in final form 15 October 1999     

Effect of electron-phonon interaction on surface states in a ternary mixed crystal

A variational theory is proposed to study the surface states of electrons in a semi-infinite ternary mixed crystal, by taking the effect of electron-surface optical (SO) phonon interaction into account. The energy and the wave function of the electronic surface-states are calculated. The numerical results of the energies of the surface states of the polarons and the self-trapping energies are obtained as functions of the composition x and surface potential V₀ for several ternary mixed crystal materials. The results show that the electron-phonon interaction lowers the surface-state levels with the energies from several to scores of meV. It is also found that the self-trapping energy of the surface polaron has a minimum at some middle value of the composition x. It is indicated that the electron-phonon coupling effect can not be neglected. Received 4 January 1999 and Received in final form 7 January 2000     

Functional renormalization description of the roughening transition

We reconsider the problem of the static thermal roughening of an elastic manifold at the critical dimension d=2 in a periodic potential, using a perturbative Functional Renormalization Group approach. Our aim is to describe the effective potential seen by the manifold below the roughening temperature on large length scales. We obtain analytically a flow equation for the potential and surface tension of the manifold, valid for low temperatures. On a length scale L, the renormalized potential is made up of a succession of quasi parabolic wells, matching onto one another in a singular region of width for large L. For strong periodic potential, the perturbation theory breaks down, and we argue, based on a variational calculation, that the transition becomes first order. We also obtain numerically the step energy as a function of temperature, and relate our results to the existing experimental data on ⁴He. Finally, we examine the case of a non local elasticity which is realized physically for the contact line. Received 16 April 1999 and Received in final form 11 October 1999     

Calculation of scattering from stretched copolymers using the tube model: a generalisation of the RPA

There are many experimental situations in which polymer chains are constrained or localised into a small region of space (e.g. melt chains confined to a “tube”, network chains pinned by crosslinks). We show that detailed consideration of the quenched variables is vital in these experiments. This paper provides a crucial link between microscopic models with localising constraints and scattering patterns by a generalisation of the Random Phase Approximation (RPA) which allows for quenched translational variables. A method is developed which deals with correlations between the quenched variables brought about by incompressiblity (for example, in a polymer melt there are correlations between tubes because of the interaction between chains). As an example, the generalised RPA is applied to models based on the Warner-Edwards picture of the tube. Theoretical results for a melt of H-shaped copolymers are compared with experimental scattering. Early results suggest that to fit the scattering we may be forced to relax one of the central assumptions of the tube model; that the tube deforms affinely, that all chains retract by the same amount or that the tube diameter does not couple to the strain. Received 26 October 1998 and Received in final form 19 March 1999     

Near threshold photoionization of excited alkali atoms Ak(np) (Ak = Na, K, Rb, Cs; n = 3-6)

The effect of the polarization of the atomic core by the outer electron on near threshold photoionization of excited alkali atoms Ak(np) (Ak = Na-Cs; n=3-6) is investigated. Partial and total cross-sections for photo-ionization of the np-electron were computed utilizing the configuration interaction technique with Pauli-Fock atomic orbitals (CIPF) and including the long range core polarization potential (CP). To calculate the core polarization potential the variational principle is applied. Comparison with previous theoretical results and with available experimental data is made for the total cross-section , for the electron angular distribution parameter , for the ratio of the reduced electric dipole matrix elements and for the phase shift difference , associated with the d-wave and s-wave continua, respectively. In the comparison, new experimental results for , , and , measured for laser-excited, polarized ³⁹K(4p _3/2) atoms, have been included. Received 21 July 1999 and Received in final form 14 October 1999     

Rheology of nanosized hairy grain suspensions

Suspensions of nanosized hairy grains have been prepared by grafting long polydimethylsiloxane chains (molecular weight ) onto silica particles (radius ), dispersed into a good solvent of PDMS. Depending on the particle volume fraction, different rheological behaviors are observed. In the very dilute regime, the suspensions are perfectly stable and the particles behave almost as hard spheres: flow penetration inside the corona is then very weak. When the particle volume fraction goes to the close packing volume fraction, the suspension viscosity does not diverge as for hard spheres due to the increase of flow penetration inside the corona and to corona entanglements. The particles have then the same behavior as polymer stars having an intermediate number of arms (). Finally, in the concentrated regime (), the suspensions form irreversible gels. We shown that this unexpected gelation phenomenon is related to the presence of the silica cores: grafted PDMS chains can adsorb onto different particles and form irreversible bonds between the cores. The viscosity and elastic modulus evolutions during gelation are well described by the scalar percolation model of sol-gel transition. Received 23 March 1998     

Temperature-dependent ionization potential of sodium clusters

The ionization potential of sodium clusters () at a finite temperature is studied using density functional theory and ab initio molecular dynamics. The threshold regions of the photoionization efficiency curves are deduced from the integrated IP distributions, which are obtained from the energy eigenvalues of the highest occupied Kohn-Sham states during molecular dynamics by applying a theoretically well-defined shift. The calculated ionization potentials are directly compared to the experimental values. The energetically best geometry of Na₅₅ is found to be a slightly distorted icosahedron. Received 16 April 1999 and Received in final form 6 July 1999     

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     

A Monte-Carlo study of equilibrium polymers in a shear flow

We use an off-lattice microscopic model for solutions of equilibrium polymers (EP) in a lamellar shear flow generated by means of a self-consistent external field between parallel hard walls. The individual conformations of the chains are found to elongate in flow direction and shrink perpendicular to it while the average polymer length decreases with increasing shear rate. The Molecular Weight Distribution of the chain lengths retains largely its exponential form in dense solutions whereas in dilute solutions it changes from a power-exponential Schwartz distribution to a purely exponential one upon an increase of the shear rate. With growing shear rate the system becomes increasingly inhomogeneous so that a characteristic variation of the total monomer density, the diffusion coefficient, and the center-of-mass distribution of polymer chains of different contour length with the velocity of flow is observed. At higher temperature, as the average chain length decreases significantly, the system is shown to undergo an order-disorder transition into a state of nematic liquid crystalline order with an easy direction parallel to the hard walls. The influence of shear flow on this state is briefly examined. Received 22 October 1998 and Received in final form 12 April 1999