相关论文: Influence of molecular shape on self-diffusion und…

Confinement can substantially alter the physicochemical properties of materials by breaking translational isotropy and rendering all physical properties position-dependent. Molecular dynamics (MD) simulations have proven instrumental in…

This study explores how molecular shape changes influence the phase behavior of liquid crystals, particularly the nematic (N) phase of 5CB, through all-atom molecular dynamics (MD) simulations. The results demonstrate that molecular shape…

In the last decades a large effort has been devoted to the study of water confined in hydrophobic geometries at the nanoscale (tubes, slit pores), because of the multiple technological applications of such systems, ranging from drugs…

Using molecular dynamics simulations we study the slow dynamics of a hard sphere fluid confined in a disordered porous matrix. The presence of both discontinuous and continuous glass transitions as well as the complex interplay between…

Molecular dynamics simulations of sorbates of different sizes confined to the interior of carbon nanotubes are reported. The mean squared displacement shows gradual change from diffusive for small sorbates to superdiffusive for intermediate…

We develop a semi-analytical model of self-diffusioosmotic transport in active pores, which includes advective transport and the inverse chemical reaction which consumes solute. In previous work (Phys. Rev. Lett. 129, 188003, 2022), we have…

Self-propelled droplets serve as ideal model systems to delve deeper into understanding of the motion of biological micro-swimmers by simulating their motility. Biological microorganisms are renowned for showcasing a diverse array of…

The molecular dynamics in the ambient-pressure solid phase of (1,1,2)-trichloroethane is studied by means of broadband dielectric spectroscopy and molecular dynamics simulations. The dielectric spectra of polycrystalline samples obtained by…

This paper presents experimental results about transport of dilute suspensions of nano-objects in silicon-glass micrometric and sub-micrometric channels. Two kinds of objects are used: solid, rigid latex beads and spherical capsule-shaped,…

Based on recent calculations of the self-diffusion (SD) coefficient in amorphous silicon (a-Si) by classical Molecular Dynamics simulation [M. Posselt, H. Bracht, and D. Radi\'c, J. Appl. Phys. 131, 035102 (2022)] detailed investigations on…

Understanding the coupling between flow, hydrodynamic transport and dispersion of colloids with finite-size in porous media is a long-standing challenge. This problem is relevant for a broad range of natural and engineered subsurface…

We study the influence of polarity on the binding and diffusion of single conjugated organic molecules on the inorganic (10-10) zinc oxide surface by means of all-atom molecular dynamics simulations at room temperature and above. In…

We have performed confocal microscopy experiments and computer simulations of colloidal suspensions with moderate volume fraction confined between two quasi-parallel, rough walls [A. Villada-Balbuena et al., Soft Matter, 2022, 18,…

Coarsening of bicontinuous microstructures is observed in a variety of systems, such as nanoporous metals and mixtures that have undergone spinodal decomposition. To better understand the morphological evolution of these structures during…

There is a growing interest since the 1990s to understand the squeezing and shear behaviors of liquid films at nanometer scale by the atomic force microscope (AFM) measurement. We carry out all-atom contact-mode AFM simulations in a…

Active droplets are artificial microswimmers built from a liquid dispersion by microfluidic tools and showing self-propelled motion. These systems hold particular interest for mimicking biological phenomena, such as some aspects of cell…

The effect of structural constriction on molecular mobility is investigated by broadband dielectric spectroscopy (BDS) within three types of molecular arrangements: monomers, oligomers and self-assembled monolayers (SAMs). While disordered…

Experimental observations suggest that molecular adsorbates exhibit a larger friction coefficient than atomic species of comparable mass, yet the origin of this increased friction is not well understood. We present a study of the…

Water molecules confined between biological membranes exhibit a distinctive non-Gaussian displacement distribution, far different from bulk water. Here, we introduce a new transport equation for water molecules in the intermembrane space,…

Event-driven molecular dynamics simulations are carried out on two rigid body systems which differ in the symmetry of their molecular mass distributions. First, simulations of methane in which the molecules interact via discontinuous…