arXiv subjects

Carol K. Hall

Publications and source records attributed to Carol K. Hall.

6 recordsLinked to original sources

arXiv2020

Membrane morphologies induced by mixtures of arc-shaped particles with opposite curvature

Biological membranes are shaped by various proteins that either generate inward or outward membrane curvature. In this article, we investigate the membrane morphologies induced by mixtures of arc-shaped particles with coarse-grained modeling and simulations. The particles bind to the membranes either with their inward, concave side or their outward, convex side and, thus, generate membrane curvature of opposite sign. We find that small fractions of convex-binding particles can stabilize three-way junctions of membrane tubules, as suggested for the protein lunapark in the endoplasmic reticulum of cells. For comparable fractions of concave-binding and convex-binding particles, we observe lines of particles of the same type, and diverse membrane morphologies with grooves and bulges induced by these particle lines. The alignment and segregation of the particles is driven by indirect, membrane-mediated interactions.

q-bio.SC↗

arXiv2019

Dynamical self-assembly of dipolar active Brownian particles in two dimensions

Based on Brownian Dynamics (BD) simulations, we study the dynamical self-assembly of active Brownian particles with dipole-dipole interactions, stemming from a permanent point dipole at the particle center. The propulsion direction of each particle is chosen to be parallel to its dipole moment. We explore a wide range of motilities and dipolar coupling strengths and characterize the corresponding behavior based on several order parameters. At low densities and low motilities, the most important structural phenomenon is the aggregation of the dipolar particles into chains. Upon increasing the particle motility, these chain-like structures break, and the system transforms into a weakly correlated isotropic fluid. At high densities, we observe that the motility-induced phase separation is strongly suppressed by the dipolar coupling. Once the dipolar coupling dominates the thermal energy, the phase separation disappears, and the system rather displays a flocking state, where particles form giant clusters and move collective along one direction. We provide arguments for the emergence of the flocking behavior, which is absent in the passive dipolar system.

cond-mat.soft↗

arXiv2015

Generic model for tunable colloidal aggregation in multidirectional fields

Based on Brownian Dynamics computer simulations in two dimensions we investigate aggregation scenarios of colloidal particles with directional interactions induced by multiple external fields. To this end we propose a model which allows continuous change in the particle interactions from point-dipole-like to patchy-like (with four patches). We show that, as a result of this change, the non-equilibrium aggregation occurring at low densities and temperatures transforms from conventional diffusion-limited cluster aggregation (DLCA) to slippery DLCA involving rotating bonds; this is accompanied by a pronounced change of the underlying lattice structure of the aggregates from square-like to hexagonal ordering. Increasing the temperature we find a transformation to a fluid phase, consistent with results of a simple mean-field density functional theory.

cond-mat.soft↗

arXiv2003

Exchange anisotropy and the dynamic phase transition in thin ferromagnetic Heisenberg films

Monte Carlo simulations have been performed to investigate the dependence of the dynamic phase behavior on the bilinear exchange anisotropy of a classical Heisenberg spin system. The system under consideration is a planar thin ferromagnetic film with competing surface fields subject to a pulsed oscillatory external field. The results show that the films exhibit a single discontinuous dynamic phase transition (DPT) as a function of the anisotropy of the bilinear exchange interaction in the Hamiltonian. Furthermore there is no evidence of stochastic resonance (SR) associated with the DPT. These results are in marked contrast to the continuous DPT observed in the same system as a function of temperature and applied field strength for a fixed bilinear exchange anisotropy.

cond-mat.stat-mech↗

arXiv2003

Dynamic phase transitions in thin ferromagnetic films

Monte Carlo simulations have been used to investigate the dynamic phase behavior of a classical Heisenberg spin system with a bilinear exchange anisotropy in a planar thin film geometry. Studies of the field amplitude, frequency and temperature dependence show dynamic phase transitions in films subject to a pulsed oscillatory external field. Thin films with competing surface fields show separate and distinct dynamic phase transitions for the bulk and surface layers of the film. Between the two transitions, a mixed state with coexisting dynamically ordered and dynamically disordered phases is observed in the film. In contrast, the free film with no surface fields shows a single dynamic phase transition as in a bulk system.

cond-mat.stat-mech↗

arXiv2001

Folding thermodynamics of model four-strand antiparallel beta-sheet proteins

The thermodynamic properties for three different types of off-lattice four-strand beta-sheet protein models interacting via a hybrid Go-type potential have been investigated. Discontinuous molecular dynamic simulations have been performed for different sizes of the bias gap g, an artificial measure of a model protein's preference for its native state. The thermodynamic transition temperatures are obtained by calculating the squared radius of gyration, the root-mean-squared pair separation fluctuation, the specific heat, the internal energy of the system, and the Lindemann disorder parameter. In spite of the simplicity, the protein-like heteropolymers have shown a complex set of protein transitions as observed in experimental studies. Starting from high temperature, these transitions include a collapse transition, a disordered-to-ordered globule transition, a folding transition, and a liquid-to-solid transition. These transitions strongly depend on the native-state geometry of the model proteins and the size of the bias gap. A strong transition from the disordered globule state to the ordered globule state with large energy change and a weak transition from the ordered globule state to the native state with small energy change were observed for the large gap models. For the small gap models no native structures were observed at any temperature, all three beta-sheet proteins fold into a partially-ordered globule state which is geometrically different from the native state. For small bias gaps at even lower temperatures, all protein motions are frozen indicating an inactive solid-like phase.

physics.bio-ph↗