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Coarse-grained models are a core computational tool in theoretical chemistry and biophysics. A judicious choice of a coarse-grained model can yield physical insight by isolating the essential degrees of freedom that dictate the…
In this paper, we present a multiple-time-step integration algorithm (MTSA) for particle collisions in particle-resolved simulations. Since the time step required for resolving a collision process is much smaller than that for a fluid flow,…
Semi-empirical molecular dynamics is used to simulate several gaseous atomic hydrogen interactions with hydrocarbon grains in space: recoil, adsorption, diffusion, chemisorption and recombination into molecular hydrogen. Their probabilities…
mcdust is a parallel simulation code for dust evolution in protoplanetary disks. The code is written in FORTRAN90 and parallelised with OpenMP. The code models dust collisional evolution and transport in the vertical and radial directions.…
The numerical simulation of multiphase flows involving dispersed components with large scale disparities, such as the collisions between millimeter-sized bubbles and micron-sized mineral particles in flotation, poses a significant…
The simulation of stochastic reaction-diffusion systems using fine-grained representations can become computationally prohibitive when particle numbers become large. If particle numbers are sufficiently high then it may be possible to…
Computational determination of the equilibrium state of heterogeneous phospholipid mem-branes is a significant challenge. We wish to explore the rich phase diagram of these multi-component systems. However, the diffusion and mixing times in…
The streaming instability is a leading mechanism for concentrating solids and initiating planetesimal formation in protoplanetary disks. Although numerous studies have explored its linear growth, nonlinear evolution, and implications for…
Dust growth is often neglected when building models of protoplanetary disks due to its complexity and computational expense. However, it does play a major role in shaping the evolution of protoplanetary dust and planet formation. In this…
The degree of porosity in interstellar dust-grain material is poorly defined, although recent work has suggested that the grains could be highly porous. Aside from influencing the optical properties of the dust, porosity has the potential…
We study stability of a dust layer in a gaseous disc subject to the linear axisymmetric perturbations. Instead of considering single-size particles, however, the population of dust particles is assumed to consist of two grain species. Dust…
The size and density of dust grains determine their response to gas drag in protoplanetary discs. Aerodynamical (size x density) sorting is one of the proposed mechanisms to explain the grain properties and chemical fractionation of…
Multiparticle collision dynamics (MPCD) is a relatively new algorithm of fluid flow simulations that has been applied mostly to flows around simple objects. One might ask how it behaves in more complex flows. Therefore, we extend MPCD to…
In the reconstruction process of unknown multiple scattering objects in inverse medium scattering problems, the first important step is to effectively locate some approximate domains that contain all inhomogeneous media. Without such an…
Using the recently introduced Molecular Dynamics Lattice Gas (MDLG) approach, we test fluctuations of coarse-grained quantities. We show that as soon as the system can no longer be considered an ideal gas fluctuations fail to diminish upon…
Aims: In order to understand the first stages of planet formation, when tiny grains aggregate to form planetesimals, one needs to simultaneously model grain growth, vertical settling and radial migration of dust in protoplanetary disks. In…
We investigate a novel non-parametric regression-based clustering algorithm for longitudinal data analysis. Combining natural cubic splines with Gaussian mixture models (GMM), the algorithm can produce smooth cluster means that describe the…
We present a discontinuous Galerkin method for moist atmospheric dynamics, with and without warm rain. By considering a combined density for water vapour and cloud water, we avoid the need to model and compute a source term for…
We present an efficient particle filtering algorithm for multiscale systems, that is adapted for simple atmospheric dynamics models which are inherently chaotic. Particle filters represent the posterior conditional distribution of the state…
An algorithm for simulation of quantum many-body dynamics having su(2) spectrum-generating algebra is developed. The algorithm is based on the idea of dynamical coarse-graining. The original unitary dynamics of the target observables, the…