Related papers: Modeling chemo-hydrodynamic interactions of phoret…
The energy and analytic gradient are developed for FMO combined with the Hartree-Fock method augmented with three empirical corrections (HF-3c). The auxiliary basis set approach to FMO is extended to perform pair interaction energy…
This article delves into the micro-macro modeling of polymeric fluids, considering various microscopic potential energies, including the classical Hookean potential, as well as newly proposed modified Morse and Elastic-plastic potentials.…
Self-propelled particles can navigate complex environments, including viscous fluid interfaces with curved geometries. In this work, we study the emergent dynamics of a suspension of self-propelled particles confined to a stationary curved…
Retarded or frequency-dependent hydrodynamic interactions are relevant for velocity relaxation of colloidal particles immersed in a fluid, sufficiently close that their flow patterns interfere. The interactions are also important for…
An efficient, accurate, and flexible numerical method is proposed for the solution of the swimming problem of one or more autophoretic particles in the purely-diffusive limit. The method relies on successive boundary element solutions of…
Janus phoretic particles exploit chemical energy stored in their environment to self-propel. These active particles modify and respond to their hydrodynamic and chemical environments, thus giving them a sensibility to external flows and…
Understanding the quantum dynamics of strongly coupled molecule-cavity systems remains a significant challenge in molecular polaritonics. This work develops a comprehensive self-consistent model simulating electromagnetic interactions of…
Artificial phoretic particles swim using self-generated gradients in chemical species (self-diffusiophoresis) or charges and currents (self-electrophoresis). These particles can be used to study the physics of collective motion in active…
Flows enabled by phoretic mechanisms are of significant interest in several biological and biomedical processes, such as bacterial motion and targeted drug delivery. Here, we develop a homogenization-based macroscopic boundary condition…
Simulations of over $10^3$ hydrodynamically coupled solid spheres are performed to investigate collective motion of linear trains and regular square arrays of particles suspended in a fluid bounded by two parallel walls. Our novel…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
Theoretical and experimental investigations of water vapor interaction with porous materials are carried out both at the macro level and at the micro level. At the macro level, the influence of the arrangement structure of individual pores…
In the presence of an obstacle, active particles condensate into a surface "wetting" layer due to persistent motion. If the obstacle is asymmetric, a rectification current arises in addition to wetting. Asymmetric geometries are therefore…
We study the behaviour of interacting self-propelled particles, whose self-propulsion speed decreases with their local density. By combining direct simulations of the microscopic model with an analysis of the hydrodynamic equations obtained…
Self-propelled point-like particles move along circular trajectories when their translocation velocity is constant and the angular velocity related to their orientation vector is also constant. We investigate the collective behavior of…
In this paper the normal collision of spherical particles is investigated. The particle interaction is modelled in a macroscopic way using the Hertzian contact force with additional linear damping. The goal of the work is to develop an…
We consider a self-propelled particle system which has been used to describe certain types of collective motion of animals, such as fish schools and bird flocks. Interactions between particles are specified by means of a pairwise potential,…
We derive a hydrodynamic model for the motion of inertial particles with a spherical hard core, interacting through lubrication forces and pairwise repulsive forces. The repulsion arises from the assumption that each particle is surrounded…
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…
I propose a model of mutually interacting particles on an M-dimensional unit sphere. I derive the dynamics of the particles by extending the dynamics of the Kuramoto-Sakaguchi model. The dynamics include a natural-frequency matrix, which…