相关论文: Structural and dynamical properties of nanoconfine…
A recent claim of possible superfluid behaviour of parahydrogen films intercalated within a crystalline matrix of Na atoms is examined. Quantum Monte Carlo simulations at finite temperature yield strong numerical evidence that the system…
Recent experiments on ice formed by water under nanoconfinement provide evidence for a two-dimensional (2D) `square ice' phase. However, the interpretation of the experiments has been questioned and the stability of square ice has become a…
Thin films of binary mixtures that interact through isotropic forces and directionally specific "hydrogen bonding" are considered through Monte Carlo simulations. We show, in good agreement with experiment, that the single phase of these…
The thermodynamic properties of gases have been understood primarily through phase diagrams of bulk gases. However, observations of gases confined in a nanometer space have posed a challenge to the principles of classical thermodynamics.…
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…
The renewable energy sector critically needs low-cost and environmentally neutral energy storage solutions throughout the entire device life cycle. However, the limited performance of standard water-based electrochemical systems prevents…
Control of the crystallization process at the microscopic level makes it possible to generate the nanocrystalline samples with the desired structural and morphological properties, that is of great importance for modern industry. In the…
A novel kind of crystal order in high-density nanoconfined bilayer ice is proposed from molecular dynamics and density-functional theory simulations. A first-order transition is observed between a low-temperature proton-ordered solid and a…
As one of the most fascinating confined water/ice phenomena, two-dimensional square ice has been extensively studied and experimentally confirmed in recent years. Apart from the unidirectional homogeneous square icing patterns considered in…
Aerobreakup of fluid droplets under the influence of impulsively generated high-speed gas flow using an open-ended shock tube is studied using experiments and numerical simulations. Breakup of mm-sized droplets at high Weber number was…
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…
Much of the understanding of bulk liquids has progressed through study of the limiting case in which molecules interact via purely repulsive forces, such as a hard-core potential. In the same spirit, we report progress on the understanding…
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…
We investigate by scattering techniques the structure of water-based soft composite materials comprising a crystal made of Pluronic block-copolymer micelles arranged in a face-centered cubic lattice and a small amount (at most 2% by volume)…
Using molecular dynamics simulations, we reveal emergent properties of hydrated electrode interfaces that while molecular in origin are integral to the behavior of the system across long times scales and large length scales. Specifically,…
We introduce a polymer model where the transition from swollen to compact configurations is due to interactions between the monomers and the solvent. These interactions are the origin of the effective attractive interactions between…
Studying the freezing of saltwater on a molecular level is of fundamental importance for improving freeze desalination techniques. Here, we investigate the freezing process of NaCl solutions using a combination of x-ray diffraction and…
We analyse a binary mixture of colloidal parallel hard cylindrical particles with identical diameters but dissimilar lengths $L_1$ and $L_2$, with $s=L_2/L_1=3$, confined by two parallel hard walls in a planar slit-pore geometry, using a…
We have developed a method to simulate behavior of nanoporous materials in a molecular dynamics code. The nanoporous solid is produced via a spinodal decomposition of a material brought from a supercritical fluid into the two phase…
We describe the thermodynamic state of a single-phase fluid confined to a porous medium with Hill's thermodynamics of small systems, also known as nanothermodynamics. This way of defining small system thermodynamics, with a separate set of…