Stochastic Dynamics of Bionanosystems: Multiscale Analysis and Specialized Ensembles

An approach for simulating bionanosystems, such as viruses and ribosomes, is presented. This calibration-free approach is based on an all-atom description for bionanosystems, a universal interatomic force field, and a multiscale perspective. The supramillion-atom nature of these bionanosystems prohibits the use of a direct molecular dynamics approach for phenomena like viral structural transitions or self-assembly that develop over milliseconds or longer. A key element of these multiscale systems is the cross-talk between, and consequent strong coupling of, processes over many scales in space and time. We elucidate the role of interscale cross-talk and overcome bionanosystem simulation difficulties with automated construction of order parameters (OPs) describing supra-nanometer scale structural features, construction of OP dependent ensembles describing the statistical properties of atomistic variables that ultimately contribute to the entropies driving the dynamics of the OPs, and the derivation of a rigorous equation for the stochastic dynamics of the OPs. Since the atomic scale features of the system are treated statistically, several ensembles are constructed that reflect various experimental conditions. The theory provides a basis for a practical, quantitative bionanosystem modeling approach that preserves the cross-talk between the atomic and nanoscale features. A method for integrating information from nanotechnical experimental data in the derivation of equations of stochastic OP dynamics is also introduced.Comment: 24 page

Multiscale Theory of Finite Size Bose Systems: Implications for Collective and Single-Particle Excitations

Boson droplets (i.e., dense assemblies of bosons at low temperature) are shown to mask a significant amount of single-particle behavior and to manifest collective, droplet-wide excitations. To investigate the balance between single-particle and collective behavior, solutions to the wave equation for a finite size Bose system are constructed in the limit where the ratio \varepsilon of the average nearest-neighbor boson distance to the size of the droplet or the wavelength of density disturbances is small. In this limit, the lowest order wave function varies smoothly across the system, i.e., is devoid of structure on the scale of the average nearest-neighbor distance. The amplitude of short range structure in the wave function is shown to vanish as a power of \varepsilon when the interatomic forces are relatively weak. However, there is residual short range structure that increases with the strength of interatomic forces. While the multiscale approach is applied to boson droplets, the methodology is applicable to any finite size bose system and is shown to be more direct than field theoretic methods. Conclusions for Helium-4 nanodroplets are drawn.Comment: 28 pages, 5 figure

Instabilities in the dissolution of a porous matrix

A reactive fluid dissolving the surrounding rock matrix can trigger an instability in the dissolution front, leading to spontaneous formation of pronounced channels or wormholes. Theoretical investigations of this instability have typically focused on a steadily propagating dissolution front that separates regions of high and low porosity. In this paper we show that this is not the only possible dissolutional instability in porous rocks; there is another instability that operates instantaneously on any initial porosity field, including an entirely uniform one. The relative importance of the two mechanisms depends on the ratio of the porosity increase to the initial porosity. We show that the "inlet" instability is likely to be important in limestone formations where the initial porosity is small and there is the possibility of a large increase in permeability. In quartz-rich sandstones, where the proportion of easily soluble material (e.g. carbonate cements) is small, the instability in the steady-state equations is dominant.Comment: to be published in Geophysical Research Letter

Controlling domain patterns far from equilibrium

A high degree of control over the structure and dynamics of domain patterns in nonequilibrium systems can be achieved by applying nonuniform external fields near parity breaking front bifurcations. An external field with a linear spatial profile stabilizes a propagating front at a fixed position or induces oscillations with frequency that scales like the square root of the field gradient. Nonmonotonic profiles produce a variety of patterns with controllable wavelengths, domain sizes, and frequencies and phases of oscillations.Comment: Published version, 4 pages, RevTeX. More at http://t7.lanl.gov/People/Aric

Domain Walls in Non-Equilibrium Systems and the Emergence of Persistent Patterns

Domain walls in equilibrium phase transitions propagate in a preferred direction so as to minimize the free energy of the system. As a result, initial spatio-temporal patterns ultimately decay toward uniform states. The absence of a variational principle far from equilibrium allows the coexistence of domain walls propagating in any direction. As a consequence, *persistent* patterns may emerge. We study this mechanism of pattern formation using a non-variational extension of Landau's model for second order phase transitions. PACS numbers: 05.70.Fh, 42.65.Pc, 47.20.Ky, 82.20MjComment: 12 pages LaTeX, 5 postscript figures To appear in Phys. Rev.

Order Parameter Equations for Front Transitions: Planar and Circular Fronts

Near a parity breaking front bifurcation, small perturbations may reverse the propagation direction of fronts. Often this results in nonsteady asymptotic motion such as breathing and domain breakup. Exploiting the time scale differences of an activator-inhibitor model and the proximity to the front bifurcation, we derive equations of motion for planar and circular fronts. The equations involve a translational degree of freedom and an order parameter describing transitions between left and right propagating fronts. Perturbations, such as a space dependent advective field or uniform curvature (axisymmetric spots), couple these two degrees of freedom. In both cases this leads to a transition from stationary to oscillating fronts as the parity breaking bifurcation is approached. For axisymmetric spots, two additional dynamic behaviors are found: rebound and collapse.Comment: 9 pages. Aric Hagberg: http://t7.lanl.gov/People/Aric/; Ehud Meron: http://www.bgu.ac.il/BIDR/research/staff/meron.htm

Quantitative predictions on auxin-induced polar distribution of PIN proteins during vein formation in leaves

The dynamic patterning of the plant hormone auxin and its efflux facilitator the PIN protein are the key regulator for the spatial and temporal organization of plant development. In particular auxin induces the polar localization of its own efflux facilitator. Due to this positive feedback auxin flow is directed and patterns of auxin and PIN arise. During the earliest stage of vein initiation in leaves auxin accumulates in a single cell in a rim of epidermal cells from which it flows into the ground meristem tissue of the leaf blade. There the localized auxin supply yields the successive polarization of PIN distribution along a strand of cells. We model the auxin and PIN dynamics within cells with a minimal canalization model. Solving the model analytically we uncover an excitable polarization front that triggers a polar distribution of PIN proteins in cells. As polarization fronts may extend to opposing directions from their initiation site we suggest a possible resolution to the puzzling occurrence of bipolar cells, such we offer an explanation for the development of closed, looped veins. Employing non-linear analysis we identify the role of the contributing microscopic processes during polarization. Furthermore, we deduce quantitative predictions on polarization fronts establishing a route to determine the up to now largely unknown kinetic rates of auxin and PIN dynamics.Comment: 9 pages, 4 figures, supplemental information included, accepted for publication in Eur. Phys. J.

Scenarios of domain pattern formation in a reaction-diffusion system

We performed an extensive numerical study of a two-dimensional reaction-diffusion system of the activator-inhibitor type in which domain patterns can form. We showed that both multidomain and labyrinthine patterns may form spontaneously as a result of Turing instability. In the stable homogeneous system with the fast inhibitor one can excite both localized and extended patterns by applying a localized stimulus. Depending on the parameters and the excitation level of the system stripes, spots, wriggled stripes, or labyrinthine patterns form. The labyrinthine patterns may be both connected and disconnected. In the the stable homogeneous system with the slow inhibitor one can excite self-replicating spots, breathing patterns, autowaves and turbulence. The parameter regions in which different types of patterns are realized are explained on the basis of the asymptotic theory of instabilities for patterns with sharp interfaces developed by us in Phys. Rev. E. 53, 3101 (1996). The dynamics of the patterns observed in our simulations is very similar to that of the patterns forming in the ferrocyanide-iodate-sulfite reaction.Comment: 15 pages (REVTeX), 15 figures (postscript and gif), submitted to Phys. Rev.

Stuck in the slow lane: reconceptualising the links between gender, transport and social exclusion

This article draws upon primary research undertaken with over 3,000 women in the North East of England to explore the links between women, transport and the labour market. The research, funded by the ESF, advances the idea of spatiality as a social construction and builds on seminal studies relating to women and poverty to consider the way in which a gender division of transport constrains women's mobility and restricts their employment opportunities. It is likely to contribute to important debates, concerning strategies to tackle worklessness and the most effective spatial level at which to configure public transport networks

Wormhole formation in dissolving fractures

We investigate the dissolution of artificial fractures with three-dimensional, pore-scale numerical simulations. The fluid velocity in the fracture space was determined from a lattice-Boltzmann method, and a stochastic solver was used for the transport of dissolved species. Numerical simulations were used to study conditions under which long conduits (wormholes) form in an initially rough but spatially homogeneous fracture. The effects of flow rate, mineral dissolution rate and geometrical properties of the fracture were investigated, and the optimal conditions for wormhole formation determined.Comment: to be published in J. Geophys Re