Mesoscale simulations of curvature-inducing protein partitioning on lipid bilayer membranes in the presence of mean curvature fields

The membrane-surface migration of curvature-inducing proteins in response to membrane curvature gradients has been investigated using Monte Carlo simulations of a curvilinear membrane model based on the Helfrich Hamiltonian. Consistent with theoretical and experimental data, we find the proteins that generate curvature can also sense the background membrane curvature, wherein they preferentially partition to the high curvature regions. The partitioning strength depends linearly on local membrane curvature and the slope (or the coupling constant) of the partitioning probability versus mean curvature depends on the membrane bending rigidity and instantaneous curvature field caused by different proteins. Our simulation study allows us to quantitatively characterize and identify the important factors affecting the coupling constant (slope), which may be difficult to determine in experiments. Furthermore, the membrane model is used to study budding of vesicles where it is found that in order to stabilize a mature vesicle with a stable ‘neck-region’ (or stable membrane overhangs), the area (extent) of the intrinsic curvature region needs to exceed a threshold-critical value. The migration and partitioning of curvature-inducing proteins in a budding vesicle with a stable neck (with a characteristic negative value of the Gaussian curvature) is investigated.     

Dynamics of multicomponent vesicles in a viscous fluid

We develop and investigate numerically a thermodynamically consistent model of two-dimensional multicomponent vesicles in an incompressible viscous fluid. The model is derived using an energy variation approach that accounts for different lipid surface phases, the excess energy (line energy) associated with surface phase domain boundaries, bending energy, spontaneous curvature, local inextensibility and fluid flow via the Stokes equations. The equations are high-order (fourth order) nonlinear and nonlocal due to incompressibility of the fluid and the local inextensibility of the vesicle membrane. To solve the equations numerically, we develop a nonstiff, pseudo-spectral boundary integral method that relies on an analysis of the equations at small scales. The algorithm is closely related to that developed very recently by Veerapaneni et al. [81] for homogeneous vesicles although we use a different and more efficient time stepping algorithm and a reformulation of the inextensibility equation. We present simulations of multicomponent vesicles in an initially quiescent fluid and investigate the effect of varying the average surface concentration of an initially unstable mixture of lipid phases. The phases then redistribute and alter the morphology of the vesicle and its dynamics. When an applied shear is introduced, an initially elliptical vesicle tank-treads and attains a steady shape and surface phase distribution. A sufficiently elongated vesicle tumbles and the presence of different surface phases with different bending stiffnesses and spontaneous curvatures yields a complex evolution of the vesicle morphology as the vesicle bends in regions where the bending stiffness and spontaneous curvature are small.     

Dynamics of viscous vesicles in shear flow

The dynamics of giant lipid vesicles under shear flow is experimentally investigated. Consistent with previous theoretical and numerical studies, two flow regimes are identified depending on the viscosity ratio between the interior and the exterior of the vesicle, and its reduced volume or excess surface. At low viscosity ratios, a tank-treading motion of the membrane takes place, the vesicle assuming a constant orientation with respect to the flow direction. At higher viscosity ratios, a tumbling motion is observed in which the whole vesicle rotates with a periodically modulated velocity. When the shear rate increases, this tumbling motion becomes increasingly sensitive to vesicle deformation due to the elongational component of the flow and significant deviations from simpler models are observed. A good characterization of these various flow regimes is essential for the validation of analytical and numerical models, and to relate microscopic dynamics to macroscopic rheology of suspensions of deformable particles, such as blood.     

Vesicles in haptotaxis with hydrodynamical dissipation

We analyze the problem of vesicle migration in haptotaxis (a motion directed by an adhesion gradient), though most of the reasoning applies to chemotaxis as well as to a variety of driving forces. A brief account has been published on this topic [#!Cantat99a!#]. We present an extensive analysis of this problem and provide a basic discussion of most of the relevant processes of migration. The problem allows for an arbitrary shape evolution which is compatible with the full hydrodynamical flow in the Stokes limit. The problem is solved within the boundary integral formulation based on the Oseen tensor. For the sake of simplicity we confine ourselves to 2D flows in the numerical analysis. There are basically two regimes (i) the tense regime where the vesicle behaves as a “droplet” with an effective contact angle. In that case the migration velocity is given by the Stokes law. (ii) The flask regime where the vesicle has a significant (on the scale of the vesicle size) contact curvature. In that case we obtain a new migration law which substantially differs from the Stokes law. We develop general arguments in order to extract analytical laws of migration. These are in good agreement with the full numerical analysis. Finally we mention several important future issues and open questions. Received 24 June 2002 and Received in final form 4 February 2003 Published online: 16 April 2003 RID="a" ID="a"e-mail: isabelle.cantat@univ-rennes1.fr     

Simulating the dynamics of inextensible vesicles by the penalty immersed boundary method

In this paper, we develop an immersed boundary (IB) method to simulate the dynamics of inextensible vesicles interacting with an incompressible fluid. In order to take into account the inextensibility constraint of the vesicle, the penalty immersed boundary (pIB) method is used to virtually decouple the fluid and vesicle dynamics. As numerical tests of our current pIB method, the dynamics of single and multiple inextensible vesicles under shear flows have been extensively explored, and compared with the previous literature. The method is also validated by a series of convergence study, which confirms its consistent first-order accuracy on the velocity field, the vesicle configuration, the vesicle area and the perimeter errors. In addition, the method is also applied to study a binary-component vesicle problem.     

流场环境下复杂囊泡的动力学行为

采用非平衡态分子动力学方法研究了二维复杂囊泡在剪切流中的动力学行为. 模拟发现了复杂囊泡经典的翻滚(tumbling)、摇摆(trembling)和坦克履(tank-treading)行为, 还观察到由坦克履行为向平动行为(translating)的转变. 囊泡的平动行为与剪切率大小、复杂囊泡的形状密切相关. 当大囊泡均匀嫁接较多数目的小囊泡后, 其平动方式消失. 该研究有益于加深对囊泡在剪切流场中复杂性行为的理解.     

A fixture for interfacial dilatational rheometry using a rotational rheometer

In characterizing complex fluid-fluid interfaces, interfacial rheometry has become an important tool to indirectly probe the interfacial microstructure and molecular interactions. It can also be useful to obtain the constitutive properties of an interface for calculating the interfacial flows of complex fluid-fluid interfaces. A number of devices for measuring interfacial shear rheology have been designed and have been thoroughly validated. However, although a range of devices for measuring interfacial dilatational rheology exist, they do not always allow for a proper separation of the effects of dynamic surface tension, curvature elasticity, Marangoni stresses, bulk flow effects and the desired dilatational rheological material functions. In the present work it is investigated if a fixture for a standard rotational rheometer can be designed which probes the dilatational viscoelastic properties of a planar complex fluid-fluid interface. A modification of the double wall ring geometry for shear rheometry is proposed, which creates a mixed but analyzable flow field. The use of a mixed flow field inherently limits the sensitivity for the dilatational properties, but some advantages over existing techniques are presented, in particular for insoluble monolayers. More importantly, the analysis illustrate some generic aspects on the use of mixed interfacial flow fields for measuring the surface rheological properties.     

Particle-size segregation in dense granular avalanches

Particles of differing sizes are notoriously prone to segregate, which is a chronic problem in the manufacture of a wide variety of products that are used by billions of people worldwide every day. Segregation is the single most important factor in product non-uniformity, which can lead to significant handling problems as well as complete batches being discarded at huge financial loss. It is generally regarded that the most important mechanism for segregation is the combination of kinetic sieving and squeeze expulsion in shallow granular avalanches. These free-surface flows are more common than one might expect, often forming part of more complicated flows in drums, heaps and silos, where there is mass exchange with underlying regions of static or slowly moving grains. The combination of segregation and solid–fluid granular phase transitions creates incredibly complicated and beautiful patterns in the resulting deposits, but a full understanding of such effects lies beyond our capabilities at present. This paper reviews recent advances in our ability to model the basic segregation processes in a single avalanche (without mass exchange) and the subtle feedback effects that they can have on the bulk flow. This is particularly important for geophysical applications, where segregation can spontaneously self-channelize and lubricate the flow, significantly enhancing the run-out of debris-flows, pyroclastic flows, rock-falls and snow-slab avalanches.     

Rheological properties of a vesicle suspension

The rheological properties of a vesicle suspension have been investigated in the limit of strong flows destroying the stationary form of vesicles. The dependence of the effective viscosity of the suspension on the velocity gradient and the properties of vesicles has been obtained for the case of the plane flow. In particular, it has been shown that the effective viscosity of the suspension can strongly depend on its initial state. The effect of thermal fluctuations on the rheological properties of the suspension has been analyzed.     

Vesicle dynamics in time-dependent elongation flow: wrinkling instability

We present experimental results on the relaxation dynamics of vesicles subjected to a time-dependent elongation flow. We observed and characterized a new instability, which results in the formation of higher-order modes of the vesicle shape (wrinkles), after a switch in the direction of the velocity gradient. This surprising generation of membrane wrinkles can be explained by the appearance of a negative surface tension during the vesicle deflation, which tunes itself to alternating stress. Moreover, the formation of buds in the vesicle membrane was observed in the vicinity of the dynamical transition point.     

Viscous fingering as a first step toward understanding dendrites

The development of viscous fingering patterns has been observed for Hele-Shaw flows with both planar and circular initial interfaces. These flows have close formal connection with dendritic growth. Local curvature as a function of interfacial arclength has been extracted for all cases and modal analyses have been performed on these curvature functions. A crude measure of the content of the modal analyses comes from the behavior of the average wavenumber, , which at first increases during an initial ramifying flow period and then decreases with time as the pattern coarsens in the quiet regions behind the advancing fingers faster than it ramifies at the front.     

Slow granular flows: The dominant role of tiny fluctuations

What mechanism governs slow flows of granular media? Microscopically, the grains experience enduring frictional contacts in these flows. However, a straightforward translation to a macroscopic frictional rheology, where the shear stresses are proportional to the normal stresses with a rate-independent friction coefficient, fails to capture important aspects of slow granular flows. There is now overwhelming evidence that agitations, tiny fluctuations of the grain positions, associated with large fluctuation of their contact forces, play a central role for slow granular flows. These agitations are generated in flowing regions, but travel deep inside the quiescent zones, and lead to a nonlocal rheology.     

Rheology of a dilute suspension of vesicles

From the hydrodynamical equations of vesicle dynamics under shear flow, we extract a rheological law for a dilute suspension. This is made analytically in the small excess area limit. In contrast to droplets and capsules, the rheological law (written in the comoving frame) is nonlinear even to the first leading order. We exploit it by evaluating the effective viscosity eta(eff) and the normal stress differences N1 and N2. We make a link between rheology and microscopic dynamics. For example, eta(eff) is found to exhibit a cusp singularity at the tumbling threshold, while N(1,2) undergoes a collapse.     

Nonlocal effects in flows of wormlike micellar solutions

The flow curve of wormlike micelles usually exhibits a stress plateau sigma* separating high and low viscosity branches, leading to shear-banded flows. We study the flow of semidilute wormlike micellar systems in a confined geometry: a straight microchannel. We characterize their local rheology thanks to particle image velocimetry. We show that flow curves cannot be described by a simple constitutive equation linking the local shear stress to the local shear rate. We demonstrate the existence of nonlocal effects in the flow of wormlike micellar systems and make use of a theoretical framework allowing the measurement of correlation lengths.     

Pearling instabilities of membrane tubes with anchored polymers

We have studied the pearling instability induced on hollow tubular lipid vesicles by hydrophilic polymers with hydrophobic side groups along the backbone. The results show that the polymer concentration is coupled to local membrane curvature. The relaxation of a pearled tube is characterized by two different well-separated time scales, indicating two physical mechanisms. We present a model, which explains the observed phenomena and predicts polymer segregation according to local membrane curvature at late stages.     

Tubular lipid membranes pulled from vesicles: Dependence of system equilibrium on lipid bilayer curvature

Conditions of joint equilibrium and stability are derived for a spherical lipid vesicle and a tubular lipid membrane (TLM) pulled from this vesicle. The obtained equations establish relationships between the geometric and physical characteristics of the system and the external parameters, which have been found to be controllable in recent experiments. In particular, the proposed theory shows that, in addition to the pressure difference between internal and external regions of the system, the variable spontaneous average curvature of the lipid bilayer (forming the TLM) also influences the stability of the lipid tube. The conditions for stability of the cylindrical phase of TLMs after switching off the external force that initially formed the TLM from a vesicle are discussed. The loss of system stability under the action of a small axial force compressing the TLM is considered.     

Isothermal volume variations in lipid vesicle suspensions. A new evidence of intervesicle fusion kinetics

Summary In the present study of fusion between lipid vesicles performed by thermomechanical analysis, isothermal volume variation has been shown to be a reliable tool to follow these kinetics without introducing perturbing probes. In fact, the fusion process is accompanied by bilayer strain release which causes an overall volume decrease of the fused vesicles. Volumetric variations induced by side processes, such as adhesion or ion binding onto the vesicle surface, were accounted for in our measurements. Moreover, by the same technique we followed segregation effects of the membrane lipid components in mixed vesicles. The systems examined were neutral and anionic phospholipids containing vesicles. The role of temperature, vesicle size, lipid composition as well as the influence of different cations were also investigated.     

Segregation induced instabilities of granular fronts

Experimental investigation of granular flows containing particles of several sizes and moving down slopes shows that segregation of coarse-grained, irregularly shaped particles induces a fingering instability at the propagating front. The size-segregation mechanism involves percolation of small particles downward and a corresponding migration of large ones toward the flow surface. Large particles at the flow surface experience velocities that are greater than average so that they migrate forward and begin to collect at the flow front. In the case of dry cohesionless flows, the instability depends upon these large particles at the flow perimeter being more angular and thus more resistant to flow than the smaller rounder ones in the interior. A simple analytical model predicts the fingering instability when friction of the flow front is greater than that of the following flow. The presence of viscous liquid inhibits both size-segregation and the development of the instability. Fluidization of dry flows permits segregation of large particles to flow perimeters, thus increasing permeability and permitting a similar instability that owes its development to the dry frictional perimeter that surrounds a partly fluidized interior. (c) 1999 American Institute of Physics.     

Shape instabilities in vesicles: A phase-field model

A phase field model for dealing with shape instabilities in fluid membrane vesicles is presented. This model takes into account the Canham-Helfrich bending energy with spontaneous curvature. A dynamic equation for the phase-field is also derived. With this model it is possible to see the vesicle shape deformation dynamically, when some external agent instabilizes the membrane, for instance, inducing an inhomogeneous spontaneous curvature. The numerical scheme used is detailed and some stationary shapes are shown together with a shape diagram for vesicles of spherical topology and no spontaneous curvature, in agreement with known results.     

纳米通道内气体剪切流动的分子动力学模拟

采用分子动力学模拟方法研究了表面力场对纳米通道内气体剪切流动的影响规律.结果显示通道内的气体流动分为两个区域:受壁面力场影响的近壁区域和不受壁面力场影响的主流区域.近壁区域内,气体流动特性和气体动力学理论预测差别很大,密度和速度急剧增大并出现峰值,正应力变化剧烈且各向异性,剪切应力在距壁面一个分子直径处出现突变.主流区域的气体流动特性与气体动力学理论预测相符合,该区域内的密度、正应力与剪切应力均为恒定值,速度分布亦符合应力-应变的线性响应关系.不同通道高度及密度下,近壁区域的归一化密度、速度及应力分布一致,表明近壁区域的气体流动特性仅由壁面力场所决定.随着壁面对气体分子势能作用的增强,气体分子在近壁区域的密度和速度随之增大,直至形成吸附层,导致速度滑移消失.通过剪切应力与切向动量适应系数(TMAC)的关系,得到不同壁面势能作用下的TMAC值,结果表明壁面对气体分子的势能作用越强,气体分子越容易在壁面发生漫反射.