相关论文: Isomorphs in nanoconfined liquids

Combining the recent Piskulich-Thompson approach [Z. A. Piskulich and W. H. Thompson, {\it J. Chem. Phys.} {\bf 152}, 011102 (2020)] with isomorph theory, from a single simulation, the structure of a single-component Lennard-Jones (LJ)…

We present computer simulations of long thin hard spherocylinders in a narrow planar slit. We observe a transition from the isotropic to a nematic phase with quasi-long-range orientational order upon increasing the density. This phase…

This work describes the behaviour of water molecules in 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid under nanoconfinement between graphene sheets. By means of molecular dynamics simulations, an adsorption of water molecules…

Achieving a coherent understanding of the many thermodynamic and dynamic anomalies of water is among the most important unsolved puzzles in physics, chemistry, and biology. One hypothesized explanation imagines the existence of a line of…

The development of synthetic microswimmers has advanced our understanding of the fundamental self-propelled mechanisms of living systems. However, there are scarce studies at the microscale within highly structured anisotropic media, such…

We investigate the dynamics of water confined in soft ionic nano-assemblies, an issue critical for a general understanding of the multi-scale structure-function interplay in advanced materials. We focus in particular on hydrated…

Fluid phase equilibria involving nano-dispersed phases, where at least one of the coexisting phases is confined to a small volume, are investigated by molecular dynamics simulation. Complementing previous studies on nanoscopic droplets,…

The dielectric properties of a bulk dipolar liquid have been subjects of intense interest during the past decades. A surprising result was the discovery of a strong wavenumber dependence in the bulk homogeneous state. Such behaviour seems…

Water plays a key role in biological membrane transport. In ion channels and water-conducting pores (aquaporins), one dimensional confinement in conjunction with strong surface effects changes the physical behavior of water. In molecular…

Soft-core attractive potentials can give rise to a phase diagram with three fluid phases at different densities (gas, low-density liquid and high-density liquid), separated by first order phase transition lines ending in critical points.…

Using the Fundamental-Measure Density Functional Theory, we have studied theoretically the phase behavior of extremely confined mixtures of parallel hard squares in slit geometry. The pore width is chosen such that configurations consisting…

We present a computer simulation study of influence of the confinement on the density anomaly in the system with isotropic core-softened potential which is used for a qualitative description of the anomalous behavior of water and some other…

We report here a molecular dynamics simulation study on water and aqueous LiCl solutions confined in 1.6 nm cylindrical pores of silica to investigate a dynamical cross-over, observed earlier experimentally, wherein LiCl slows down confined…

Plastic nanoparticles present technological opportunities and environmental concerns, but measurement challenges impede product development and hazard assessment. To meet these challenges, we advance a lateral nanoflow assay that integrates…

The phase transition of confined fluids in mesoporous materials deviates from that of bulk fluids due to the interactions with the surrounding heterogeneous structure. For example, adsorbed fluids in metal-organic-frameworks (MOFs) have…

Recent DFT (density functional theory) simulations showed that metals have a hitherto overlooked symmetry termed "hidden scale invariance" [Hummel {\em et al.}, Phys. Rev. B {\bf{92}}, 174116 (2015)]. According to isomorph theory, this…

Surface nanobubbles are nanoscopic spherical-cap shaped gaseous domains on immersed substrates which are stable, even for days. After the stability of a {\it single} surface nanobubble has been theoretically explained, i.e. contact line…

Understanding the phase behaviors of nanoconfined water has driven notable research interests recently. In this work, we examine the structures and thermodynamics of water encapsulated under a graphene cover. We find layered water…

Liquids in contact with solids are submitted to intermolecular forces making liquids heterogeneous and stress tensors are not any more spherical as in homogeneous bulks. The aim of this article is to show that a square-gradient functional…

Fast slip flow was reported for water inside the interlayer gallery between graphene layers or carbon nanotubes. We report here that this flow rate enhancement (over two orders) breaks down with the presence of chemical functionalization…