Related papers: Influence of molecular shape on self-diffusion und…
Colloid or nanoparticle mobility under confinement is of central importance to a wide range of physical and biological processes. Here, we introduce a minimal model of particles in a hydrodynamic continuum to examine how particle shape and…
Advances in controlled polymerization have enabled the synthesis of mechanically interlocked polymers like molecular knots and linear[n]catenane. These aesthetic macromolecules with unique topological constraints in the form of mechanical…
We present the molecular dynamics study of benzene molecules confined into the single wall carbon nanotube. The local structure and orientational ordering of benzene molecules are investigated. It is found that the molecules mostly group in…
Deciphering the interplay between confinement effects and intermolecular interactions in zeolites is crucial for understanding diverse diffusion behaviors of confined molecules. Recent studies explored the impact of water and CO$_2$ on…
The surface a thin-film is attached to and the surrounding monolayer causes geometrical confinement of a interrogated molecule; we look at the base case of a SC$_{18}H_{37}$ in a SC$_{18}H_{37}$ monolayer on Au[111]. Normal mode analysis…
The transport and deformation of confined droplets and flexible capsules are central to diverse phenomena and applications, from biological flows in microcapillaries to industrial processes in porous media. Inspired by experiments, we…
Fundamental understanding of the effect of microscopic parameters on the dynamics of probe particles in different complex environments has wide implications. Examples include diffusion of proteins in the biological hydrogels, porous media,…
We model the effects of confinement on the stable self-organized patterns obtained in the non-equilibrium steady states of mixtures of molecular motors and microtubules. In experiments [Nedelec et al. Nature, 389, 305 (1997); Surrey et al.,…
Hypothesis:Diffusion in confinement is an important fundamental problem with significant implications for applications of supported liquid phases. However, resolving the spatially dependent diffusion coefficient, parallel and perpendicular…
The dynamics of anisotropic particles in viscous flows underpin a wide range of processes in soft matter, microfluidics, and targeted drug delivery. Here, we investigate the motion of externally driven prolate and oblate spheroids suspended…
Transport properties of particles in confining geometries show very specific characteristics as lateral drift, oscillatory movement between lateral walls or the deformation of flexible fibers. These dynamics result from viscous friction…
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…
In this article we investigate through molecular dynamics simulations the diffusion behavior of the TIP4P/2005 water when confined in pristine and deformed carbon nanotubes (armchair and zigzag). To analyze different diffusive mechanisms,…
Zeolite channels can be used as effective hydrocarbon traps. Earlier experiments (Czaplewski {\sl et al.}, 2002) show that the presence of large aromatic molecules (toluene) block the diffusion of light hydrocarbon molecules (propane)…
The role of internal motions and molecular geometry on $^1$H NMR relaxation times $T_{1,2}$ in hydrocarbons is investigated using MD (molecular dynamics) simulations of the autocorrelation functions for in{\it tra}molecular $G_R(t)$ and…
The mobility of water molecules confined in a silica pore is studied by computer simulation in the low hydration regime, where most of the molecules reside close to the hydrophilic substrate. A layer analysis of the single particle dynamics…
We study the adsorption and desorption kinetics of interacting particles moving on a one-dimensional lattice. Confinement is introduced by limiting the number of particles on a lattice site. Adsorption and desorption are found to proceed at…
Understanding transport subject to molecular-scale confinement is key to advancing nanofluidics, yet classical hydrodynamic laws often fail at these scales. Here, we study a model system: transport of toluene as a solvent and small…
Single-file diffusion of propane and toluene molecules inside a narrow, effectively one-dimensional zeolite pore was experimentally studied by Czaplewski {\sl et al.} Using a stochastic lattice gas approach, we obtain an analytical…
We consider a new class of model systems to study systematically the role of molecular shape in the transport properties of dense liquids. Our model is a liquid binary mixture where both the molecules are non-spherical and characterized by…