相关论文: A Macromolecule in a Solvent: Adaptive Resolution …
In this paper we propose an accurate, and computationally efficient method for incorporating adaptive spatial resolution into weakly-compressible Smoothed Particle Hydrodynamics (SPH) schemes. Particles are adaptively split and merged in an…
Active diffusiophoresis - swimming through interaction with a self-generated, neutral, solute gradient - is a paradigm for autonomous motion at the micrometer scale. We study this propulsion mechanism within a linear response theory.…
Particles added to a fluid interface can be used as a surface stabilizer in the food, oil and cosmetic industries. As an alternative to rigid particles, it is promising to consider highly deformable particles that can adapt their…
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…
The polymer dynamics of homogeneous C$_{60}$-polystyrene mixtures in the molten state are studied via molecular simulations using two interconnected levels of representation for polystyrene nanocomposites: (a) A coarse-grained…
Minute amount of long chain flexible polymer dissolved in a turbulent flow can drastically change flow properties, such as reducing the drag and enhancing mixing. One fundamental riddle is how these polymer additives interact with the…
We compare dynamical nonequilibrium molecular dynamics and continuum simulations of the dynamics of relaxation of a fluid system characterized by a non uniform density profile. Results match quite well as long as the lengthscale of density…
The interdiffusion of a solvent into a polymer melt has been studied using large scale molecular dynamics and Monte Carlo simulation techniques. The solvent concentration profile and weight gain by the polymer have been measured as a…
Yeh and Hummer's simplified estimation method has often been adopted to obtain diffusion coefficients for solute molecules using molecular dynamic simulation. However, the simplified formula is not necessarily valid when a small basic cell…
Colloidal spheres synthesized from polymer gels swell by absorbing molecules from solution. The resulting change in size can be monitored with nanometer precision using holographic video microscopy. When the absorbate is chemically similar…
We introduce and solve in closed form a simple model of a macroscopic body propagating in a one-dimensional resistive medium at temperature T. The assumption of completely inelastic collisions between the body and the particles composing…
We investigate the process of biopolymer translocation through a narrow pore using a multiscale approach which explicitly accounts for the hydrodynamic interactions of the molecule with the surrounding solvent. The simulations confirm that…
Finding reliably and efficiently the spectrum of the resonant states of an optical system under varying parameters of the medium surrounding it is a technologically important task, primarily due to various sensing applications.…
We present the applications of variation -- wavelet analysis to polynomial/rational approximations for orbital motion in transverse plane for a single particle in a circular magnetic lattice in case when we take into account multipolar…
We present a statistical model of a dilute polymer solution in good solvent in the presence of low-molecular weight cosolvent. We investigate the conformational changes of the polymer induced by a change of the cosolvent concentration and…
It is often said that well-entangled and fast-breaking living polymers (such as wormlike micelles) exhibit a single relaxation time in their reptation dynamics, but the full story is somewhat more complicated. Understanding departures from…
The extraction of inhomogeneous 3-dimensional densities around tagged solutes from molecular simulations is known to have a very high computational cost because this is traditionally performed by collecting histograms, with each discrete…
Dynamical simulations are a fundamental tool for studying the secular evolution of disc galaxies. Even at their maximum resolution, they still follow a limited number of particles and typically resolve scales of the order of a few tens of…
We theoretically study physical properties of one-dimensionally and regularly placed solutes. The solute is rigid-body, has arrow-like shape, and changes its direction up or down. If the solutes are immersed in continuum solvent, nothing…
Recent theory and experiments have shown how the buildup of a high-concentration polymer layer at a one-dimensional solvent-air interface can lead to an evaporation rate that scales with time as $t^{-1/2}$ and that is insensitive to the…