Drag forces on inclusions in classical fields with dissipative dynamics

We study the drag force on uniformly moving inclusions which interact linearly with dynamical free field theories commonly used to study soft condensed matter systems. Drag forces are shown to be nonlinear functions of the inclusion velocity and depend strongly on the field dynamics. The general results obtained can be used to explain drag forces in Ising systems and also predict the existence of drag forces on proteins in membranes due to couplings to various physical parameters of the membrane such as composition, phase and height fluctuations.     

Budding dynamics of multicomponent membranes

The budding of multicomponent membranes is studied by computer simulations and scaling arguments. The simulation algorithm combines dynamic triangulation with Kawasaki exchange dynamics. The budding process exhibits three distinct time regimes: (i) formation and growth of intramembrane domains; (ii) formation of many buds; and (iii) coalescence of small buds into larger ones. The coalescence regime (iii) is characterized by scaling laws which describe the long-time behavior. Thus, the number of buds, N(bud), decays as N(bud) approximately 1/t(theta) for large time t with theta = 1/2 and theta = 2/3 in the absence and the presence of hydrodynamic interactions, respectively.     

Impact dynamics for elastic membranes

We study the dynamic response of stretched thin polymeric films following an impact by a rigid sphere. We vary the sphere radius, the impact velocity, and the film tension, and measure the contact time and the maximum deflection of the film during the impact. The response is sensitive to nonlinearities associated with the additional tension provided by the deformation. A physical model at the scaling level is presented. This allows us (i) to understand qualitatively experimental and numerical results and (ii) to present a diagram mapping different possible impact dynamics for membrane systems, which accounts for the interplay between membrane tension, intrinsic modulus, and geometrical factors such as the frame size and the sphere radius.     

Pore dynamics in lipid membranes

Transient circular pores can open in plasma membrane of cells due to mechanical stress, and failure to repair such pores lead to cell death. Similar pores in the form of defects also exist among smectic membranes, such as in myelin sheaths or mitochondrial membranes. The formation and growth of membrane defects are associated with diseases, for example multiple sclerosis. A deeper understanding of membrane pore dynamics can provide a more refined picture of membrane integrity-related disease development, and possibly also treatment options and strategies. Pore dynamics is also of great importance regarding healthcare applications such as drug delivery, gene or as recently been implied, cancer therapy. The dynamics of pores significantly differ in stacks which are confined in 2D compared to those in cells or vesicles. In this short review, we will summarize the dynamics of different types of pores that can be observed in biological membranes, which include circular transient, fusion and hemi-fusion pores. We will dedicate a section to floral and fractal pores which were discovered a few years ago and have highly peculiar characteristics. Finally, we will discuss the repair mechanisms of large area pores in conjunction with the current cell membrane repair hypotheses.     

Molecular dynamics simulation of pervaporation in zeolite membranes

The pervaporation separation of liquid mixtures of water/ethanol and water/methanol using three zeolite (Silicalite, NaA and Chabazite) membranes has been examined using the method of molecular dynamics. The main goal of this study was to identify intermolecular interactions between water, methanol, ethanol and the membrane surface that play a critical role in the separations. This would then allow better membranes to be designed more efficiently and systematically than the trial-and-error procedures often being used. Our simulations correctly exhibited all the qualitative experimental observations for these systems, including the hydrophobic or hydrophilic behaviour of zeolite membranes. The simulations showed that, for Silicalite zeolite, the separation is strongly influenced by the selective adsorption of ethanol. The separation factor, as a consequence, increases almost exponentially as the ethanol composition decreases. For ethanol dehydration in NaA and Chabazite, pore size was found to play a very important role in the separation; very high separation factors were therefore possible. Simulations were also used to investigate the effect of pore structure, feed compositions and operating conditions on the pervaporation efficiency. Finally, our simulations also demonstrated that molecular simulations could serve as a useful screening tool to determine the suitability of a membrane for potential pervaporation separation applications. Simulations can cost only a small fraction of an experiment, and can therefore be used to design experiments most likely to be successful.     

Internal states of active inclusions and the dynamics of an active membrane

A theoretical model of a two-component fluid membrane containing lipids and two-state active inclusions is presented. This model predicts several nonequilibrium morphology transitions. (i) Active pumping of the inclusions can drive a long-wavelength undulation instability. (ii) Active excitation of the inclusions can induce aggregation of high-curvature excited inclusions. (iii) Active inclusion conformation changes can produce finite-size domains. The resulting steady state domain size depends on inclusion activities. For a stable membrane the height fluctuation spectrum in the long-wavelength limit is similar to previous studies which neglected the inclusion internal states.     

On the chaining dynamics of inclusions in SmC* free standing films

A simplified model of an inclusion represented by (+1)-wedge disclination and an accompanying hyperbolic defect ((−1)-wedge disclination) in smectic C* free standing films is used to describe the early stage of the ordering process of inclusions into chains. The elastic interaction between inclusions and their associated hyperbolic defects is used to discuss the dynamics observed experimentally during the inclusion chaining when inclusions are at distances much larger than their radii. This work was also supported by Grant No. 202/02/0840 of the Grant Agency of the Czech Republic and by the research project AV0Z1-010-914.     

In-plane vibrations of circular rings

Except in a few cases rings have been treated one-dimensionally as curved beams in analyses to determine their frequencies of vibration. Consequently, for thick rings there are large discrepancies between theoretical and experimental results. In this paper an analysis is carried out in which account is taken of the warping of the cross section. The displacement v in the circumferential direction is assumed to be of the form v₀ + v₁y + v₃y³ + v₅y⁵, where the v_i are functions of the angular co-ordinate θ. The frequencies of free vibration are determined by using the principle of minimum total potential energy. Numerical calculations are made for a ring of rectangular cross section. Results are in good agreement with experimental ones.     

Diffusion of gases across lipid membranes with OmpA channel: a molecular dynamics study

Molecular transport across biological membranes occurs in a range of important chemical and biological processes. The biological membrane can usually be modelled as a phospholipid bilayer, but to correctly represent biological transport, the embedded transmembrane proteins must also be included. In previous molecular simulation studies on transport of small gas molecules in dipalmitoylphosphatidylcholine (DPPC) bilayer membrane, a coarse-grained model was used to provide direct insight into collective phenomena in biological membranes. Coarse graining allowed investigation of longer time and length scales by reducing the degrees of freedom and employing suitable potentials. In this work, membranes that include transmembrane proteins are modelled. This allows one to compare the molecular transport across a lipid membrane with and without the assistance of transmembrane channels. Outer membrane protein A (OmpA) – a porin from Escherichia coli with a small pore size – was chosen in this study because its detailed structure is known, it has high stability and is known to form a nonspecific diffusion channel that permits the penetration of various solutes. In this work the pore characteristics and interaction between lipid and protein were investigated and transport of water and other small gas molecules within the channel were studied. The MD simulation results obtained are compared with previous simulation results and available experimental data. The results obtained from this study will lead to better understanding of protein functionality and advance the development of biochips and drug delivery systems.     

Water dynamics in ionomer membranes by field-cycling NMR relaxometry

The dynamic behavior of water within two types of ionomer membranes, Nafion and sulfonated polyimides, has been investigated by field-cycling nuclear magnetic relaxation. This technique, applied to materials prepared at different hydration levels, allows to probe the proton motion on a time scale of the microsecond. The NMR longitudinal relaxation rate R(1) measured over three decades of Larmor angular frequencies omega is particularly sensitive to the host-water interactions and thus well suited to study fluid dynamics in restricted geometries. In the polyimide membranes, we have observed a strong dispersion of R(1)(omega) following closely a 1/sqrt[omega] law in a low-frequency range (correlation times from 0.1 to 10 micros). This is indicative of a strong interaction of water with "interfacial" hydrophilic groups of the polymeric matrix (wetting situation). On the contrary, in the Nafion, we observed weak variations of R(1)(omega) at low frequency. This is typical of a nonwetting behavior. At early hydration stages, the proton-proton inter-dipolar contribution to R(1)(omega) evolves logarithmically, suggesting a confined bidimensional diffusion of protons in the microsecond time range. Such an evolution is lost at higher swelling where a plateau related to 3D diffusion is observed.     

Collective dynamics of lipid membranes studied by inelastic neutron scattering

We have studied the collective short wavelength dynamics in deuterated 1,2-dimyristoyl-sn-glycero-3-phoshatidylcholine (DMPC) bilayers by inelastic neutron scattering. The corresponding dispersion relation variant Planck's over 2pi omega(Q) is presented for the gel and the fluid phase of this model system. The temperature dependence of the inelastic excitations indicates a phase coexistence between the two phases over a broad range and leads to a different assignment of excitations from that reported in a preceding inelastic x-ray scattering study [Phys. Rev. Lett. 86, 740 (2001)]]. As a consequence, we find that the minimum in the dispersion relation is actually deeper in the gel than in the fluid phase. Finally, we can clearly identify an additional nondispersive (optical) mode predicted by molecular dynamics simulations [Phys. Rev. Lett. 87, 238101 (2001)]].