Dislocation-mediated Healing of Ideal and Adsorbed Monolayers with Vacancy Damage

[[abstract]]A spontaneous self-healing mechanism, called dislocation-mediated healing (DMH), is demonstrated by molecular-dynamics simulation in ideal (i.e., constrained in two dimensions) and adsorbed monolayers. The self-healing involves a rapid condensation of the vacancies into dislocation dipoles. It is complete at temperatures above the self-diffusion temperature. An associated collapse of the shear modulus similar to the Kosterlitz-Thouless dipole dissociation is observed for high vacancy concentrations. The phenomenon is observed in monolayers with a long-range interparticle interaction and is more effective as the mobility of the vacancies increases. In Lennard-Jones monolayers (LJM's) a small compressive pressure is required to observe the effect. In a system with a longer-range potential it has been observed even with the monolayer under expansion. It also occurs in monolayers with nearest-neighbor piecewise-linear force interactions (PLFM's) under pressure provided that a third degree of freedom is present. But in general, in PLFM's vacancies agglomerate into clusters (voids). The same applies to LJM's below a critical pressure which decreases with temperature and vacancy concentration. The annealing of the vacancies by the formation of voids is a slower process than DMH, usually by at least an order of magnitude.[[incitationindex]]SCI[[booktype]]紙本[[booktype]]電子

Shear-induced overaging in a polymer glass

A phenomenon recently coined as ``overaging'' implies a slowdown in the collective (slow) relaxation modes of a glass when a transient shear strain is imposed. We are able to reproduce this behavior in simulations of a supercooled polymer melt by imposing instantaneous shear deformations. The increases in relaxation times $\Delta \tau_{1/2}$ rise rapidly with deformation, becoming exponential in the plastic regime. This ``overaging'' is distinct from standard aging. We find increases in pressure, bond-orientational order and in the average energy of the inherent structures ($$) of the system, all dependent on the size of the deformation. The observed change in behavior from elastic to plastic deformation suggests a link to the physics of the ``jammed state''Comment: 5 pages including 5 figure

Sequence-Dependent Effects on the Properties of Semiflexible Biopolymers

Using path integral technique, we show exactly that for a semiflexible biopolymer in constant extension ensemble, no matter how long the polymer and how large the external force, the effects of short range correlations in the sequence-dependent spontaneous curvatures and torsions can be incorporated into a model with well-defined mean spontaneous curvature and torsion as well as a renormalized persistence length. Moreover, for a long biopolymer with large mean persistence length, the sequence-dependent persistence lengths can be replaced by their mean. However, for a short biopolymer or for a biopolymer with small persistence lengths, inhomogeneity in persistence lengths tends to make physical observables very sensitive to details and therefore less predictable

Disordered, stretched, and semiflexible biopolymers in two dimensions

We study the effects of intrinsic sequence-dependent curvature for a two dimensional semiflexible biopolymer with short-range correlation in intrinsic curvatures. We show exactly that when not subjected to any external force, such a system is equivalent to a system with a well-defined intrinsic curvature and a proper renormalized persistence length. We find the exact expression for the distribution function of the equivalent system. However, we show that such an equivalent system does not always exist for the polymer subjected to an external force. We find that under an external force, the effect of sequence-disorder depends upon the averaging order, the degree of disorder, and the experimental conditions, such as the boundary conditions. Furthermore, a short to moderate length biopolymer may be much softer or has a smaller apparent persistent length than what would be expected from the "equivalent system". Moreover, under a strong stretching force and for a long biopolymer, the sequence-disorder is immaterial for elasticity. Finally, the effect of sequence-disorder may depend upon the quantity considered

A model for gelation with explicit solvent effects: Structure and dynamics

We study a two-component model for gelation consisting of $f$-functional monomers (the gel) and inert particles (the solvent). After equilibration as a simple liquid, the gel particles are gradually crosslinked to each other until the desired number of crosslinks has been attained. At a critical crosslink density the largest gel cluster percolates and an amorphous solid forms. This percolation process is different from ordinary lattice or continuum percolation of a single species in the sense that the critical exponents are new. As the crosslink density $p$ approaches its critical value $p_c$, the shear viscosity diverges: $\eta(p)\sim (p_c-p)^{-s}$ with $s$ a nonuniversal concentration-dependent exponent.Comment: 6 pages, 9 figure

Viscoelasticity near the gel-point: a molecular dynamics study

We report on extensive molecular dynamics simulations on systems of soft spheres of functionality f, i.e. particles that are capable of bonding irreversibly with a maximum of f other particles. These bonds are randomly distributed throughout the system and imposed with probability p. At a critical concentration of bonds, p_c approximately equal to 0.2488 for f=6, a gel is formed and the shear viscosity \eta diverges according to \eta ~ (p_c-p)^{-s}. We find s is approximately 0.7 in agreement with some experiments and with a recent theoretical prediction based on Rouse dynamics of phantom chains. The diffusion constant decreases as the gel point is approached but does not display a well-defined power law.Comment: 4 pages, 4 figure

The Hv1 proton channel responds to mechanical stimuli

The voltage-gated proton channel, Hv1, is expressed in tissues throughout the body and plays important roles in pH homeostasis and regulation of NADPH oxidase. Hv1 operates in membrane compartments that experience strong mechanical forces under physiological or pathological conditions. In microglia, for example, Hv1 activity is potentiated by cell swelling and causes an increase in brain damage after stroke. The channel complex consists of two proton-permeable voltage-sensing domains (VSDs) linked by a cytoplasmic coiled-coil domain. Here, we report that these VSDs directly respond to mechanical stimuli. We find that membrane stretch facilitates Hv1 channel opening by increasing the rate of activation and shifting the steady-state activation curve to less depolarized potentials. In the presence of a transmembrane pH gradient, membrane stretch alone opens the channel without the need for strong depolarizations. The effect of membrane stretch persists for several minutes after the mechanical stimulus is turned off, suggesting that the channel switches to a “facilitated” mode in which opening occurs more readily and then slowly reverts to the normal mode observed in the absence of membrane stretch. Conductance simulations with a six-state model recapitulate all the features of the channel’s response to mechanical stimulation. Hv1 mechanosensitivity thus provides a mechanistic link between channel activation in microglia and brain damage after stroke

Deformation and rupture of vesicles confined in narrow channels

Using coarse-grained molecular dynamics simulations, we investigate the rheological properties of lipid bilayer vesicles as they travel in tight capillaries, such as those found in the vasculature and micro-fluidic devices. By varying the channel size, we study the build-up of tension as the flow increases with the aim of predicting the location of lysis and the mechanisms of rupture. Highly confined, fully inflated vesicles show the greatest stress and rupture near their front tip. We also simulate vesicles with reduced volume v = 0.6, the same reduced volume as red blood cells, to show how stress builds up in those objects in various conditions.The accepted manuscript in pdf format is listed with the files at the bottom of this page. The presentation of the authors' names and (or) special characters in the title of the manuscript may differ slightly between what is listed on this page and what is listed in the pdf file of the accepted manuscript; that in the pdf file of the accepted manuscript is what was submitted by the author

Stability of the helical configuration of an intrinsically straight semiflexible biopolymer inside a cylindrical cell

We examine the effects of the external force, torque, temperature, confinement, and excluded volume interactions (EVIs) on the stability of the helical configuration of an intrinsically straight semiflexible biopolymer inside a cylindrical cell. We find that to stabilize a helix, the confinement from both ends of the cell is more effective than a uniaxial force. We show that under a uniaxial force and in absence of confinement from bottom of the cell, a stable helix is very short. Our results reveal that to maintain a low pitch helix, a torque acting at both ends of the filament is a necessity, and the confinement can reduce the required torque to less than half making it much easier to form a stable helix. Moreover, we find that thermal fluctuations and EVIs have little impact on the stability of a helix. Our results can help understand the existence of the helix and ring configurations of some semiflexible biopolymers, such as MreB homologs, inside a rod-shaped bacteria

Mechanosensitive gating of Kv channels.

K-selective voltage-gated channels (Kv) are multi-conformation bilayer-embedded proteins whose mechanosensitive (MS) Popen(V) implies that at least one conformational transition requires the restructuring of the channel-bilayer interface. Unlike Morris and colleagues, who attributed MS-Kv responses to a cooperative V-dependent closed-closed expansion↔compaction transition near the open state, Mackinnon and colleagues invoke expansion during a V-independent closed↔open transition. With increasing membrane tension, they suggest, the closed↔open equilibrium constant, L, can increase >100-fold, thereby taking steady-state Popen from 0→1; "exquisite sensitivity to small…mechanical perturbations", they state, makes a Kv "as much a mechanosensitive…as…a voltage-dependent channel". Devised to explain successive gK(V) curves in excised patches where tension spontaneously increased until lysis, their L-based model falters in part because of an overlooked IK feature; with recovery from slow inactivation factored in, their g(V) datasets are fully explained by the earlier model (a MS V-dependent closed-closed transition, invariant L≥4). An L-based MS-Kv predicts neither known Kv time courses nor the distinctive MS responses of Kv-ILT. It predicts Kv densities (hence gating charge per V-sensor) several-fold different from established values. If opening depended on elevated tension (L-based model), standard gK(V) operation would be compromised by animal cells' membrane flaccidity. A MS V-dependent transition is, by contrast, unproblematic on all counts. Since these issues bear directly on recent findings that mechanically-modulated Kv channels subtly tune pain-related excitability in peripheral mechanoreceptor neurons we undertook excitability modeling (evoked action potentials). Kvs with MS V-dependent closed-closed transitions produce nuanced mechanically-modulated excitability whereas an L-based MS-Kv yields extreme, possibly excessive (physiologically-speaking) inhibition