Diffusion coefficients of elastic macromolecules

2019 ◽  
Vol 878 ◽  
Author(s):  
Bogdan Cichocki ◽  
Marcin Rubin ◽  
Anna Niedzwiecka ◽  
Piotr Szymczak
Keyword(s):  
Diffusion Coefficient ◽  
Diffusion Coefficients ◽  
Reference Point ◽  
Brownian Dynamics ◽  
The Other ◽  
Long Time ◽  
Computationally Expensive ◽  
Dynamics Simulations ◽  
Brownian Dynamics Simulations ◽  
Short Time

In elastic macromolecules, the value of the short-time diffusion coefficient depends on the choice of the point the displacement of which is tracked. On the other hand, the experimentally more relevant long-time diffusion coefficient is independent of the reference point, but its estimation usually requires computationally expensive Brownian dynamics simulations. Here we show how to obtain a precise estimate of the long-time diffusion coefficient of elastic macromolecules in a fast and robust manner, without invoking Brownian dynamics.

Analysis of a Stokes Flow Past a Cube (Friction and Diffusion Coefficients for Brownian Dynamics Simulations)

2019 ◽  
Author(s):  
Kazuya Okada ◽  
Akira Satoh
Keyword(s):  
Reynolds Number ◽  
Flow Field ◽  
Stokes Flow ◽  
Diffusion Coefficients ◽  
Brownian Dynamics ◽  
Particle Suspension ◽  
Rotational Flow ◽  
Friction Coefficients ◽  
Dynamics Simulations ◽  
Brownian Dynamics Simulations

Abstract Magnetorheological properties significantly depend on the regime of aggregate structures. In the case of cubic particles, closely-packed clusters that are significantly different from those for the case of spherical or rod-like particles are formed in the system since magnetic cube-like particles prefer a face-to-face contact with the neighboring particles. Therefore, a cubic particle suspension is expected to exhibit a sufficiently strong magnetorheological effect, which may be investigated by means of Brownian dynamics simulations. However, the translational and rotational diffusion (or friction) coefficients of a cube are not known and indispensable in order to develop this simulation technique. From this background, in the present study, we have analyzed the flow field around a cube in a Stokes flow regime in order to estimate the diffusion (or friction) coefficients of cube-like particles that are required for performing Brownian dynamics simulations of a cubic particle suspension. In the situation of a uniform flow field with a Reynolds number sufficiently smaller than unity, the force acts on the cube only in the flow field direction, and the torque acting on the cube may be regarded as negligible. In the situation of a rotational flow field with a sufficiently low Reynolds number, the torque acts on the cube only in the direction of angular velocity of the rotational flow field, and the force negligibly act on the cube. These characteristics are in significantly similar to those for the case of spheres in a Stokes flow situation. From these results, we may conclude that the diffusion coefficients of cube-like particles can be expressed by introducing a correction factor to those of the spherical particles.

scholarly journals Structure evolution of suspensions under time-dependent electric or magnetic field

2021 ◽  
Author(s):  
Konstantinos Manikas ◽  
Markus Hütter ◽  
Patrick D. Anderson
Keyword(s):  
Magnetic Field ◽  
Field Strength ◽  
Brownian Dynamics ◽  
Thermal Fluctuations ◽  
Time Dependent ◽  
Structure Evolution ◽  
Strength Increase ◽  
Large Rotation ◽  
Dynamics Simulations ◽  
Brownian Dynamics Simulations

AbstractThe effect of time-dependent external fields on the structures formed by particles with induced dipoles dispersed in a viscous fluid is investigated by means of Brownian Dynamics simulations. The physical effects accounted for are thermal fluctuations, dipole-dipole and excluded volume interactions. The emerging structures are characterised in terms of particle clusters (orientation, size, anisotropy and percolation) and network structure. The strength of the external field is increased in one direction and then kept constant for a certain amount of time, with the structure formation being influenced by the slope of the field-strength increase. This effect can be partially rationalized by inhomogeneous time re-scaling with respect to the field strength, however, the presence of thermal fluctuations makes the scaling at low field strength inappropriate. After the re-scaling, one can observe that the lower the slope of the field increase, the more network-like and the thicker the structure is. In the second part of the study the field is also rotated instantaneously by a certain angle, and the effect of this transition on the structure is studied. For small rotation angles ($$\theta \le 20^{{\circ }}$$ θ ≤ 20 ∘ ) the clusters rotate but stay largely intact, while for large rotation angles ($$\theta \ge 80^{{\circ }}$$ θ ≥ 80 ∘ ) the structure disintegrates and then reforms, due to the nature of the interactions (parallel dipoles with perpendicular inter-particle vector repel each other). For intermediate angles ($$20<\theta <80^{{\circ }}$$ 20 < θ < 80 ∘ ), it seems that, during rotation, the structure is altered towards a more network-like state, as a result of cluster fusion (larger clusters). The details provided in this paper concern an electric field, however, all results can be projected into the case of a magnetic field and paramagnetic particles.

scholarly journals Influence of size polydispersity on magnetic field tunable structures in magnetic nanofluids containing superparamagnetic nanoparticles.

2021 ◽  
Author(s):  
Dillip Kumar Mohapatra ◽  
Philip James Camp ◽  
John Philip
Keyword(s):  
Magnetic Field ◽  
Particle Size ◽  
Light Scattering ◽  
Optical Microscopy ◽  
Brownian Dynamics ◽  
Phase Contrast ◽  
Superparamagnetic Nanoparticles ◽  
Magnetic Nanofluids ◽  
Dynamics Simulations ◽  
Brownian Dynamics Simulations

We probe the influence of particle size polydispersity on field-induced structures and structural transitions in magnetic fluids (ferrofluids) using phase contrast optical microscopy, light scattering and Brownian dynamics simulations. Three...

scholarly journals Hard discs under steady shear: comparison of Brownian dynamics simulations and mode coupling theory

2009 ◽  
Vol 367 (1909) ◽  
pp. 5033-5050 ◽  
Author(s):  
Oliver Henrich ◽  
Fabian Weysser ◽  
Michael E. Cates ◽  
Matthias Fuchs
Keyword(s):  
Brownian Dynamics ◽  
Mode Coupling ◽  
Transition Density ◽  
Two Dimensions ◽  
Coupling Theory ◽  
Mode Coupling Theory ◽  
Stationary Structure ◽  
Homogeneous Shear Flow ◽  
Dynamics Simulations ◽  
Brownian Dynamics Simulations

Brownian dynamics simulations of bidisperse hard discs moving in two dimensions in a given steady and homogeneous shear flow are presented close to and above the glass transition density. The stationary structure functions and stresses of shear-melted glass are compared quantitatively to parameter-free numerical calculations of monodisperse hard discs using mode coupling theory within the integration through transients framework. Theory qualitatively explains the properties of the yielding glass but quantitatively overestimates the shear-driven stresses and structural anisotropies.

Sign in / Sign up

Export Citation Format

Share Document