Related papers: Machine Learning-integrated Multiscale Simulation …
Modeling membrane interactions with arbitrarily shaped colloidal particles, such as environmental micro- and nanoplastics, at the cell scale remains particularly challenging, owing to the complexity of particle geometries and the need to…
Simulations of biological macromolecules play an important role in understanding the physical basis of a number of complex processes such as protein folding. Even with increasing computational power and evolution of specialized…
Accurate models are essential for design, performance prediction, control, and diagnostics in complex engineering systems. Physics-based models excel during the design phase but often become outdated during system deployment due to changing…
The evolution of an initially prepared distribution of micron sized colloidal particles, trapped at a fluid interface and under the action of their mutual capillary attraction, is analyzed by using Brownian dynamics simulations. At a…
Colloidal dispersions are commonly encountered in everyday life and represent an important class of complex fluid. Of particular significance for many commercial products and industrial processes is the ability to control and manipulate the…
The conformational and dynamical properties of active self-propelled filaments/polymers are investigated in the presence of hydrodynamic interactions by both, Brownian dynamics simulations and analytical theory. Numerically, a discrete…
The diffusion of molecules (penetrants) of variable size, shape, and chemistry through dense crosslinked polymer networks is a fundamental scientific problem that is broadly relevant in materials, polymer, physical and biological chemistry.…
The structural properties of suspensions and other multiphase systems are vital to overall processability, functionality and acceptance among consumers. Therefore, it is crucial to understand the intrinsic connection between the…
We show the linear response theory of spatial-scale-dependent relaxation moduli for overdamped Brownian particle systems. We employ the Irving-Kirkwood stress tensor field as the microscopic stress tensor field. We show that the…
We report a detailed computational study by Brownian Dynamics simulations of the structure and dynamics of a liquid of patchy particles which develops an amorphous tetrahedral network upon decreasing temperature. The highly directional…
Combined-resolution simulations are an effective way to study molecular properties across a range of length- and time-scales. These simulations can benefit from adaptive boundaries that allow the high-resolution region to adapt (change size…
It has been established that the entangled polymer dynamics can be reasonably described by single chain models such as tube and slip-link models. Although the entanglement effect is a result of the hard-core interaction between chains,…
Biological multimodal large language models (MLLMs) have emerged as powerful foundation models for scientific discovery. However, existing models are specialized to a single modality, limiting their ability to solve inherently cross-modal…
The high computational demands of multiscale modeling necessitate advanced parallel and adaptive strategies. To address this challenge, we introduce an adaptive method that utilizes two microscale models based on an offline database for…
In this thesis, we develop multiscale models for particle simulations in population dynamics. These models are characterised by prescribing particle motion on two spatial scales: microscopic and macroscopic. At the microscopic level, each…
We investigate the behavior of colloidal suspensions with different volume fractions confined between parallel walls under a range of steady shears. We model the particles using molecular dynamics (MD) with full hydrodynamic interactions…
We discuss the nonlinear rheology of dense colloidal dispersions at the glass transition. A first principles approach starting with interacting Brownian particles in given arbitrary homogeneous (incompressible) flow neglecting hydrodynamic…
The aim of this paper is to compare results from lattice-Boltzmann and Brownian dynamics simulations of linear chain molecules. We have systematically varied the parameters that may affect the accuracy of the lattice-Boltzmann simulations,…
We propose a novel multimodal deep learning framework for patient-level survival prediction, which integrates whole-slide histology features, RNA-seq expression profiles, and clinical variables. Our architecture combines an ABMIL…
An important question in the field of active matter is whether or not it is possible to predict the phase behavior of these systems. Here, we study the phase coexistence of binary mixtures of torque-free active Brownian particles, for both…