Search results for "Condensed Matter - Soft Condensed Matter"
showing 10 items of 364 documents
Test of the semischematic model for a liquid of linear molecules
1998
We apply to a liquid of linear molecules the semischematic mode-coupling model, previously introduced to describe the center of mass (COM) slow dynamics of a network-forming molecular liquid. We compare the theoretical predictions and numerical results from a molecular dynamics simulation, both for the time and the wave-vector dependence of the COM density-density correlation function. We discuss the relationship between the presented analysis and the results from an approximate solution of the equations from molecular mode-coupling theory [R. Schilling and T. Scheidsteger, Phys. Rev. E 56 2932 (1997)].
Glassy dynamics in confinement: planar and bulk limits of the mode-coupling theory.
2014
We demonstrate how the matrix-valued mode-coupling theory of the glass transition and glassy dynamics in planar confinement converges to the corresponding theory for two-dimensional (2D) planar and the three-dimensional bulk liquid, provided the wall potential satisfies certain conditions. Since the mode-coupling theory relies on the static properties as input, the emergence of a homogeneous limit for the matrix-valued intermediate scattering functions is directly connected to the convergence of the corresponding static quantities to their conventional counterparts. We show that the 2D limit is more subtle than the bulk limit, in particular, the in-planar dynamics decouples from the motion …
Anisotropy and memory during cage breaking events close to a wall
2016
The slow dynamics in a glassy hard-sphere system is dominated by cage breaking events, i.e., rearrangements where a particle escapes from the cage formed by its neighboring particles. We study such events for an overdamped colloidal system by the means of Brownian dynamics simulations. While it is difficult to relate cage breaking events to structural mean field results in bulk, we show that the microscopic dynamics of particles close to a wall can be related to the anisotropic two-particle density. In particular, we study cage-breaking trajectories, mean forces on a tracked particle, and the impact of the history of trajectories. Based on our simulation results, we further construct two di…
BoltzmaNN: Predicting effective pair potentials and equations of state using neural networks
2019
Neural networks (NNs) are employed to predict equations of state from a given isotropic pair potential using the virial expansion of the pressure. The NNs are trained with data from molecular dynamics simulations of monoatomic gases and liquids, sampled in the NVT ensemble at various densities. We find that the NNs provide much more accurate results compared to the analytic low-density limit estimate of the second virial coefficient and the Carnahan-Starling equation of state for hard sphere liquids. Furthermore, we design and train NNs for computing (effective) pair potentials from radial pair distribution functions, g(r), a task that is often performed for inverse design and coarse-graini…
Computer simulations of single particles in external electric fields
2015
Applying electric fields is an attractive way to control and manipulate single particles or molecules, e.g., in lab-on-a-chip devices. However, the response of nanosize objects in electrolyte solution to external fields is far from trivial. It is the result of a variety of dynamical processes taking place in the ion cloud surrounding charged particles and in the bulk electrolyte, and it is governed by an intricate interplay of electrostatic and hydrodynamic interactions. Already systems composed of one single particle in electrolyte solution exhibit a complex dynamical behaviour. In this review, we discuss recent coarse-grained simulations that have been performed to obtain a molecular-leve…
Out of Equilibrium Characteristics of a Forced Translocating Chain through a Nanopore
2009
Polymer translocation through a nano-pore in a thin membrane is studied using a coarse-grained bead-spring model and Langevin dynamics simulation with a particular emphasis to explore out of equilibrium characteristics of the translocating chain. We analyze the out of equilibrium chain conformations both at the $cis$ and the $trans$ side separately either as a function of the time during the translocation process or as as function of the monomer index $m$ inside the pore. A detailed picture of translocation emerges by monitoring the center of mass of the translocating chain, longitudinal and transverse components of the gyration radii and the end to end vector. We observe that polymer confi…
Diffusion in Flashing Periodic Potentials
2005
The one-dimensional overdamped Brownian motion in a symmetric periodic potential modulated by external time-reversible noise is analyzed. The calculation of the effective diffusion coefficient is reduced to the mean first passage time problem. We derive general equations to calculate the effective diffusion coefficient of Brownian particles moving in arbitrary supersymmetric potential modulated: (i) by external white Gaussian noise and (ii) by Markovian dichotomous noise. For both cases the exact expressions for the effective diffusion coefficient are derived. We obtain acceleration of diffusion in comparison with the free diffusion case for fast fluctuating potentials with arbitrary profil…
Estimation of the critical behavior in an active colloidal system with Vicsek-like interactions
2016
We study numerically the critical behavior of a modified, active Asakura-Oosawa model for colloid-polymer mixtures. The colloids are modeled as self-propelled particles with Vicsek-like interactions. This system undergoes phase separation between a colloid-rich and a polymer-rich phase, whereby the phase diagram depends on the strength of the Vicsek-like interactions. Employing a subsystem-block-density distribution analysis, we determine the critical point and make an attempt to estimate the critical exponents. In contrast to the passive model, we find that the critical point is not located on the rectilinear diameter. A first estimate of the critical exponents $\beta$ and $\nu$ is consist…
Numerical test of finite-size scaling predictions for the droplet condensation-evaporation transition
2016
We numerically study the finite-size droplet condensation-evaporation transition in two dimensions. We consider and compare two orthogonal approaches, namely at fixed temperature and at fixed density, making use of parallel multicanonical simulations. The equivalence between Ising model and lattice gas allows us to compare to analytical predictions. We recover the known background density (at fixed temperature) and transition temperature (at fixed density) in the thermodynamic limit and compare our finite-size deviations to the predicted leading-order finite-size corrections.
Emergent pattern formation of active magnetic suspensions in an external field
2020
We study collective self-organization of weakly magnetic active suspensions in a uniform external field by analyzing a mesoscopic continuum model that we have recently developed. Our model is based on a Smoluchowski equation for a particle probability density function in an alignment field coupled to a mean-field description of the flow arising from the activity and the alignment torque. Performing linear stability analysis of the Smoluchowski equation and the resulting orientational moment equations combined with non-linear 3D simulations, we provide a comprehensive picture of instability patterns as a function of strengths of activity and magnetic field. For sufficiently high activity and…