The modeling of complex reaction-diffusion processes in, for instance, cellular biochemical networks or self-assembling soft matter can be tremendously sped up by employing a multiscale algorithm which combines the mesoscopic Green's Function Reaction Dynamics (GFRD) method with explicit stochastic Brownian, Langevin, or deterministic molecular dynamics to treat reactants at the microscopic sca...

Accurate simulation and control of nanoparticle aggregation in chemical reactors requires that population balance equations be solved by using realistic expressions for aggregation and breakage rate kernels. Obtaining such expressions requires that atomistic simulation approaches that can account for microscopic details of particle collisions be used. In principle, molecular dynamics simulation...

We introduce an unbiased protocol for performing rotational moves in rigid-body dynamics simulations. This approach-based on the analytic solution for the rotational equations of motion for an orthogonal coordinate system at constant angular velocity-removes deficiencies that have been largely ignored in Brownian dynamics simulations, namely errors for finite rotations that result from applying...

Near-boundary Brownian motion is a classic hydrodynamic problem of great importance in a variety of fields, from biophysics to micro-/nanofluidics. However, owing to challenges in experimental measurements of near-boundary dynamics, the effect of interfaces on Brownian motion has remained elusive. Here we report a computational study of this effect using μs-long large-scale molecular dynamics s...

It has been recently shown that the velocity autocorrelation function of a tracer particle immersed in a simple liquid scales approximately with the inverse of its mass. With increasing mass the amplitude is systematically reduced and the velocity autocorrelation function tends to a slowly decaying exponential, which is characteristic for Brownian motion. We give here an analytical proof for th...

Fluctuating hydrodynamics based techniques have been developed in recent years for the simulation of Brownian motion of particles. These “mesoscale” simulation tools are viable approaches for problems where molecular dynamics simulations may be deemed expensive. We have developed a rigid constraint–based formulation where the key idea is to assume that the entire domain is a fluctuating fluid. ...

We use the Brownian dynamics with hydrodynamic interactions simulation in order to describe the movement of an elastically coupled dimer Brownian motor in a ratchet potential. The only external forces considered in our system were the load, the random thermal noise and an unbiased thermal fluctuation. We observe differences in the dynamic behaviour if hydrodynamic interactions are considered as...

Three coarse-grained molecular dynamics (MD) models are investigated with the aim of developing and analysing multi-scale methods which use MD simulations in parts of the computational domain and (less detailed) Brownian dynamics (BD) simulations in the remainder of the domain. The first MD model is formulated in one spatial dimension. It is based on elastic collisions of heavy molecules (e.g. ...