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We develop a method for simulating colloidal suspensions using multiparticle collision dynamics (MPCD) with a discrete particle model represented as a rigid body. The key steps for incorporating the rigid-body constraints are to thermalize…
A geometric numerical method for simulating suspensions of spherical and non-spherical particles with Stokes drag is proposed. The method combines divergence-free matrix-valued radial basis function interpolation of the fluid velocity field…
A comprehensive study is presented on the short-time dynamics in suspensions of charged colloidal spheres. The explored parameter space covers the major part of the fluid-state regime, with colloid concentrations extending up to the…
Using computer simulations, we identify the mechanisms causing aggregation and structural arrest of colloidal suspensions interacting with a short-ranged attraction at moderate and high densities. Two different non-ergodicity transitions…
We present the technical details of an experimental method to realize a model system for 2D phase transitions and the glass transition. The system consists of several hundred thousand colloidal super-paramagnetic particles confined by…
The complexity of the interactions between the constituent granular and liquid phases of a suspension requires an adequate treatment of the constituents themselves. A promising way for numerical simulations of such systems is given by…
Our ability to numerically model and understand the complex flow behavior of solid-bearing suspensions has increased significantly over the last couple of years, partly due to direct numerical simulations that compute flow around individual…
Charged particle transport is an important energy transport mode in the combustion process of inertial confinement fusion plasma. On the one hand, charged particles inside the hot spot have a strong non-equilibrium effect, so it is…
Two machine learning-aided thermodynamic integration schemes to compute the chemical potentials of atoms and molecules have been developed and compared. One is the particle insertion method, and the other combines particle insertion with…
The direct numerical simulation of particulate systems offers a unique approach to study the dynamics of fluid-solid suspensions by fully resolving the submerged particles and without introducing empirical models. For the lattice Boltzmann…
Machine learning interatomic potentials (MLIPs) often neglect long-range interactions, such as electrostatic and dispersion forces. In this work, we introduce a straightforward and efficient method to account for long-range interactions by…
The combination of transfer learning (TL) a low level potential energy surface (PES) to a higher level of electronic structure theory together with ring-polymer instanton (RPI) theory is explored and applied to malonaldehyde. The RPI…
We develop a computational method for modeling electrostatic interactions of arbitrarily-shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion…
We consider stochastic systems of interacting particles or agents, with dynamics determined by an interaction kernel which only depends on pairwise distances. We study the problem of inferring this interaction kernel from observations of…
Mutual information (MI) is a general measure of statistical dependence with widespread application across the sciences. However, estimating MI between multi-dimensional variables is challenging because the number of samples necessary to…
Several methods are available for the detection of covarying positions from a multiple sequence alignment (MSA). If the MSA contains a large number of sequences, information about the proximities between residues derived from covariation…
We describe a novel framework for estimating subsurface properties, such as rock permeability and porosity, from time-lapse observed seismic data by coupling full-waveform inversion, subsurface flow processes, and rock physics models. For…
An analytical form has been derived using Ostrogradski's integration method for the interaction between two thin rods of finite lengths in arbitrary relative configurations in a 3-dimensional space, each treated as a line of material points…
The pump-probe experiments enabled by X-ray free-electron lasers (XFEL) will allow us to directly observe correlated electronic motion with attosecond time resolution by detecting photoelectron pairs in coincidence. In helium, the…
The outcomes of projective measurements on a quantum many-body system in a chosen basis are inherently probabilistic. The Shannon entropy of this probability distribution (the "diagonal entropy") often reveals universal features, such as…