Related papers: Influence of molecular shape on self-diffusion und…
We investigate electron transport through azulene molecule with four distinct electrode contact geometries using the non-equilibrium Green's function formalism within the tight-binding Hamiltonian. Employing the Q-matrix approach, we…
Confinement is an ubiquitous phenomenon when matter couples to gauge fields, which manifests itself in a linear string potential between two static charges. Although gauge fields can be integrated out in one dimension, they can mediate…
Diffusive properties of a monodisperse system of interacting particles confined to a \textit{quasi}-one-dimensional (Q1D) channel are studied using molecular dynamics (MD) simulations. We calculate numerically the mean-squared displacement…
We study the effect of confinement on glassy liquids using Random First Order Transition theory as framework. We show that the characteristic length-scale above which confinement effects become negligible is related to the point-to-set…
In few-cycle pulses, the exact value of the carrier-envelope phase difference (CEPD) has a pronounced influence on the ionization dynamics of atoms and molecules. We show that for atoms in circularly polarized light, a change in the CEPD is…
We propose a simple microscopic model of molecular dynamics simulation to study orientational glass in three dimensions. We present simulation results for mixtures of mildly anisotropic particles and spherical impurities. We realize fcc…
A mixture of two types of hard-sphere bosons in a disk-shaped harmonic trap is studied through path-integral quantum Monte Carlo simulation at low temperature. We find that the system can undergo a phase transition to break the spatial…
The one-dimensional confinement of quasiparticles in individual carbon nanotubes (CNTs) leads to extremely anisotropic electronic and optical properties. In a macroscopic ensemble of randomly oriented CNTs, this anisotropy disappears…
We investigated the translation of a protein through model nanopores using coarse-grained (CG) non-equilibrium molecular dynamics (NEMD) simulations and compared the mobilities with those obtained from previous coarse-grained equilibrium…
Directional locking occurs when a particle moving over a periodic substrate becomes constrained to travel along certain substrate symmetry directions. Such locking effects arise for colloids and superconducting vortices moving over ordered…
Polymers confined to a narrow channel are subject to strong entropic forces that tend to drive the molecules apart. In this study, we use Monte Carlo computer simulations to study the segregation behavior of two flexible hard-sphere…
Studies of random close packing of spheres have advanced our knowledge about the structure of systems such as liquids, glasses, emulsions, granular media, and amorphous solids. When these systems are confined their structural properties…
We present a combined x-ray diffraction and infrared spectroscopy study on the phase behavior and molecular dynamics of n-hexadecanol in its bulk state and confined in an array of aligned nanochannels of 8 nm diameter in mesoporous silicon.…
The great majority of electronic and optoelectronic devices depends on interfaces between n-type and p-type semiconductors. Finding such matching donor-acceptor systems in molecular crystals remains a challenging endeavor. Structurally…
We investigate wave propagation in rotationally symmetric tubes with a periodic spatial modulation of cross section. Using an asymptotic perturbation analysis, the governing quasi two-dimensional reaction-diffusion equation can be reduced…
Our published and new experimental results by means of deuteron NMR spectroscopy in studies of molecular mobility in confinement are summarized and annalysed. Conclusions about limits of applicability of methods in disclosing several…
We introduce a theoretical and numerical method to investigate the flow of charged fluid mixtures under extreme confinement. We model the electrolyte solution as a ternary mixture, comprising two ionic species of opposite charge and a third…
Diffusion of self-propelled particles in the presence of randomly distributed obstacles in three dimensions is studied using molecular dynamics simulations. It is found that depending on the magnitude of the propelling force and the…
Simulating percolation and critical phenomena of labelled species inside films composed of single-component linear homogeneous macromolecules using molecular Monte Carlo method in 3 dimensions, we study dependence of these conducting…
Many structural properties of conventional passive materials are known to arise from the symmetries of their microscopic constituents. By contrast, it is largely unclear how the interplay between cell shape and self-propulsion controls the…