相关论文: Predicting how nanoconfinement changes the relaxat…
Liquid water is not only of obvious importance but also extremely intriguing, displaying many anomalies that still challenge our understanding of such an a priori simple system. The same is true when looking at nanoconfined water: The…
Structure and dynamics of a polymer under confinement gets significantly altered due to the imposed geometric restrictions. Using molecular dynamics simulations, here, we explore the effect of cylindrical confinement on the kinetics of…
Systems in which particles can self-assemble into mono- or bilayers can form variety of stable and metastable structures on a nanometer length scale. For this reason confinement has a particularly strong effect on such systems. We discuss…
We use grand canonical transition-matrix Monte Carlo and discontinuous molecular dynamics simulations to generate precise thermodynamic and kinetic data for the equilibrium hard-sphere fluid confined between smooth hard walls. These…
We introduce a new measure of the structure of a liquid which is the softness of the mean-field potential developed by us earlier. We find that this softness is sensitive to small changes in the structure. We then study its correlation with…
The structure of liquid water in the proximity of an interface can deviate significantly from that of bulk water, with surface-induced structural perturbations typically converging to bulk values at about ~1 nm from the interface. While…
We study a strongly interacting dense hard-sphere system confined between two parallel plates by event-driven molecular dynamics simulations to address the fundamental question of the nature of the 3D to 2D crossover. As the fluid becomes…
The remaining dynamical degrees of freedom of molecular fluids confined into capillaries of nano to sub-nanometer diameter are of fundamental relevance for future developments in the field of nanofluidics. These properties cannot be simply…
We perform molecular-dynamics simulations of a molecular system in supercooled states for different values of inertia parameters to provide evidence that the long-time dynamics depends only on the equilibrium structure. This observation is…
A broad fundamental understanding of the mechanisms underlying the phenomenology of supercooled liquids has remained elusive, despite decades of intense exploration. When supercooled beneath its characteristic melting temperature, a liquid…
We perform molecular dynamics simulations of 512 water-like molecules that interact via the TIP5P potential and are confined between two smooth hydrophobic plates that are separated by 1.10 nm. We find that the anomalous thermodynamic…
Using molecular dynamic simulations we study a waterlike model confined between two fixed hydrophobic plates. The system is tested for density, diffusion and structural anomalous behavior and compared with the bulk results. Within the range…
We report a molecular dynamics simulation of a supercooled simple monatomic glass-forming liquid. It is found that the onset of the supercooled regime results in formation of distinct domains of slow diffusion which are confined to the…
Using molecular dynamics simulations we investigate the finite-size dependence of the dynamical properties of a diatomic supercooled liquid. The simplicity of the molecule permits us to access the microsecond time scale. We find that the…
Using a general model for the equilibrium dynamics of supercooled liquids, I compute from molecular properties the emergent length and time scales that govern the nonequilibrium relaxation behavior of amorphous ice prepared by rapid…
The impact of confinement on self-assembly of particles interacting with short-range attraction and long-range repulsion (SALR) potential is studied for thermodynamic states corresponding to local ordering of clusters or layers in the bulk.…
A possible role of quantum effects, such as tunneling and zero-point energy, in the structural dynamics of supercooled liquids is studied by dielectric spectroscopy. Presented results demonstrate that the liquids, bulk 3-methylpentane 3MP…
We investigate the structure and equilibrium linear-response dynamics of suspensions of hard colloidal dumbbells using Brownian Dynamics computer simulations. The focus lies on the dense fluid and plastic crystal states of the colloids with…
The statistical-mechanical study of the equilibrium properties of fluids, starting from the knowledge of the interparticle interaction potential, is essential to understand the role that microscopic interaction between individual particles…
We implement molecular dynamics simulations in canonical ensemble to study the effect of confinement on a $2d$ crystal of point particles interacting with an inverse power law potential proportional to $r^{-12}$ in a narrow channel. This…