Related papers: Diffusion and interaction effects on molecular rel…
Diffusion of a tagged particle near a constraining biological surface is examined numerically by modeling the surface-water interaction by an effective potential. The effective potential is assumed to be given by an asymmetric double well…
Evidence suggests that the transport rate of a passive particle at long timescales is enhanced due to interactions with the surrounding active ones in a size- and composition-dependent manner. Using a system of particles with different…
We theoretically study the electronic transport in the monolayer of dithiolated phenylene vinylene oligomeres coupled to the (111) surfaces of gold electrodes. We use non-equilibrium Green functions (NEGF) and density functional theory(DFT)…
In a recent publication, we derived the mesoscale continuum theory of plasticity for multiple-slip systems of parallel edge dislocations, motivated by the statistical-based nonlocal continuum crystal plasticity theory for single-glide due…
Conventional methods for modeling thermocatalytic systems are typically based on the Kohn-Sham density functional theory (KS-DFT), neglecting the inhomogeneous distributions of gas molecules in the reactive environment. However, industrial…
Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is…
During the last decade, density function theory (DFT) in its static and dynamic time dependent forms, has emerged as a powerful tool to describe the structure and dynamics of doped liquid helium and droplets. In this review, we summarize…
The dispersion of a passive colloid immersed in a bath of non-interacting and non-Brownian run-and-tumble microswimmers in two dimensions is analyzed using stochastic simulations and an asymptotic theory, both based on a minimal model of…
We present computer simulations of a realistic model of microgels. Unlike the regular network frameworks usually assumed in the simulation literature, we model and simulate a realistic and efficient synthesis route, mimicking cross-linking…
Releasing capsules are widely employed in biomedical applications as smart carriers of therapeutic agents, including drugs and bioactive compounds. Such delivery vehicles typically consist of a loaded core, enclosed by one or multiple…
We present the detailed analysis of the diffusive transport of spatially inhomogeneous fluid mixtures and the interplay between structural and dynamical properties varying on the atomic scale. The present treatment is based on different…
We investigate the transport properties of a correlated metal within dynamical mean field theory. Canonical Fermi liquid behavior emerges only below a very low temperature scale $T_{FL}$. Surprisingly the quasiparticle scattering rate…
By analytically solving some simple models of phase-ordering kinetics, we suggest a mechanism for the onset of non-equilibrium behaviour in colloid-polymer mixtures. These mixtures can function as models of atomic systems; their physics…
Density-dependent diffusion is a widespread phenomenon in nature. We have examined the density-dependent diffusion behavior of some biological processes such as tumor growth and invasion [23]. Here, we extend our previous work by developing…
Starting from a general classical model of many interacting particles we present a well defined step by step procedure to derive the continuum-mechanics equations of nonlinear elasticity theory with fluctuations which describe the…
Diffusive transport of particles or, more generally, small objects is a ubiquitous feature of physical and chemical reaction systems. In configurations containing confining walls or constrictions transport is controlled both by the…
Fluids confined to quasi-one-dimensional channels exhibit a dynamic crossover from single file diffusion to normal diffusion as the channel becomes wide enough for particles to hop past each other. In the crossover regime, where hopping…
Starting from Newton's equations of motion, we derive a dynamical density functional theory (DDFT) applicable to atomic liquids. The theory has the feature that it requires as input the Helmholtz free energy functional from equilibrium…
The formalism of density functional theory (DFT) can be easily extended to the time dependent case (TDDFT). However, while in the static case the theory is well established and is expected to be, at least in principle, an exact approach for…
Polydimethylsiloxane (PDMS) is a glassy polymer widely used in biomedical engineering, namely in microfluidics applications. However, PDMS is known to interact with hydrophobic chemicals. This interaction is exacerbated at the scale of…