Search results for "Langevin dynamics"
showing 10 items of 14 documents
Inspirations for EO polymer design gained from modeling of chromophore poling by Langevin dynamics
2013
One of the possibilities to create organic molecular material for NLO applications are polymers with dispersed NLO active chromophores. These molecules must be acentrically ordered by applying an external electric poling field. The NLO efficiency depends on dipole moment, molecular hyperpolarizabilities, concentration of the chromophores and external poling field strength. Calculating, from first principles, the extent of the alignment and via this NLO efficiency has proven to be challenging. One approach to solve this problem is pure analytic statistical mechanics treatment, what could be enhanced by Monte Carlo ( MC ) statistical mechanical modelling. The chromophore molecules usually hav…
Quasi-Lie Brackets and the Breaking of Time-Translation Symmetry for Quantum Systems Embedded in Classical Baths
2018
Many open quantum systems encountered in both natural and synthetic situations are embedded in classical-like baths. Often, the bath degrees of freedom may be represented in terms of canonically conjugate coordinates, but in some cases they may require a non-canonical or non-Hamiltonian representation. Herein, we review an approach to the dynamics and statistical mechanics of quantum subsystems embedded in either non-canonical or non-Hamiltonian classical-like baths which is based on operator-valued quasi-probability functions. These functions typically evolve through the action of quasi-Lie brackets and their associated Quantum-Classical Liouville Equations, or through quasi-Lie brackets a…
Gaussian models for the distribution of Brownian particles in tilted periodic potentials
2011
We present two Gaussian approximations for the time-dependent probability density function (PDF) of an overdamped Brownian particle moving in a tilted periodic potential. We assume high potential barriers in comparison with the noise intensity. The accuracy of the proposed approximated expressions for the time-dependent PDF is checked with numerical simulations of the Langevin dynamics. We found a quite good agreement between theoretical and numerical results at all times.
Mechanical and Thermal Stability of Adhesive Membranes with Nonzero Bending Rigidity
2010
Membranes at a microscopic scale are affected by thermal fluctuations and self-adhesion due to van der Waals forces. Methods to prepare membranes of even molecular scale, e.g., graphene, have recently been developed, and the question of their mechanical and thermal stability is of crucial importance. To this end we modeled microscopic membranes with an attractive interaction and applied Langevin dynamics. Their behavior was also analyzed under external loading. Even though these membranes folded during isotropic compression as a result of energy minimization, the process at high confinement was similar to crumpling of macroscopic nonadhesive sheets. The main difference appeared when the com…
Motion, relaxation dynamics, and diffusion processes in two-dimensional colloidal crystals confined between walls
2012
The dynamical behavior of single-component two-dimensional colloidal crystals confined in a slit geometry is studied by Langevin dynamics simulation of a simple model. The colloids are modeled as pointlike particles, interacting with the repulsive part of the Lennard-Jones potential, and the fluid molecules in the colloidal suspension are not explicitly considered. Considering a crystalline strip of triangular lattice structure with n=30 rows, the (one-dimensional) walls confining the strip are chosen as two rigidly fixed crystalline rows at each side, commensurate with the lattice structure and, thus, stabilizing long-range order. The case when the spacing between the walls is incommensura…
Langevin dynamics simulations of a two-dimensional colloidal crystal under confinement and shear
2012
Langevin dynamics simulations are used to study the effect of shear on a two-dimensional colloidal crystal (with implicit solvent) confined by structured parallel walls. When walls are sheared very slowly, only two or three crystalline layers next to the walls move along with them, while the inner layers of the crystal are only slightly tilted. At higher shear velocities, this inner part of the crystal breaks into several pieces with different orientations. The velocity profile across the slit is reminiscent of shear banding in flowing soft materials, where liquid and solid regions coexist; the difference, however, is that in the latter case the solid regions are glassy while here they are …
Elliptic flow and $$R_{AA}$$ of $$\text {D}$$ mesons at FAIR comparing the UrQMD hybrid model and the coarse-graining approach
2019
The European physical journal / C Particles and fields C 79(1), 52 (2019). doi:10.1140/epjc/s10052-019-6537-6
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…
Generalized Langevin dynamics: construction and numerical integration of non-Markovian particle-based models.
2018
We propose a generalized Langevin dynamics (GLD) technique to construct non-Markovian particle-based coarse-grained models from fine-grained reference simulations and to efficiently integrate them. The proposed GLD model has the form of a discretized generalized Langevin equation with distance-dependent two-particle contributions to the self- and pair-memory kernels. The memory kernels are iteratively reconstructed from the dynamical correlation functions of an underlying fine-grained system. We develop a simulation algorithm for this class of non-Markovian models that scales linearly with the number of coarse-grained particles. Our GLD method is suitable for coarse-grained studies of syste…
Correction: Generalized Langevin dynamics: construction and numerical integration of non-Markovian particle-based models.
2018
Correction for ‘Generalized Langevin dynamics: construction and numerical integration of non-Markovian particle-based models’ by Gerhard Jung et al., Soft Matter, 2018, DOI: 10.1039/c8sm01817k.