相关论文: A site-site interaction two-dimensional model with…

In this contribution we review a series of simple one dimensional lattice models that with an appropriate choice of parameters can account for various anomalous features of the behaviour of complex systems such as water. In particular, we…

Extensive molecular dynamics computer simulations have been conducted for ethanol-water liquid mixtures in the water-rich side of the composition range, with 10, 20 and 30 mol % of the alcohol, at temperatures between room temperature and…

We study the wetting behaviour of a symmetrical binary fluid below the demixing temperature at a non-selective attractive wall. Although it demixes in the bulk, a sufficiently thin liquid film remains mixed. On approaching liquid/vapour…

The approach of global isomorphism between the fluid and the Ising model is applied to obtain an expression for the surface tension of the Lennard-Jones fluid on the basis of the information about the Ising model. This is done in a broad…

A full-dimensional molecular model of water, HBB2-pol, derived entirely from first principles, is introduced and employed in computer simulations ranging from the dimer to the liquid. HBB2-pol provides excellent agreement with the measured…

A theoretical model for the effect of water hydrogen bonding on the thermodynamics of hydrophobic hydration is proposed as a combination of the classical density functional theory with the recently developed probabilistic approach to water…

The Riemann problem is one of the basic building blocks for numerical methods in computational fluid mechanics. Nonetheless, there are still open questions and gaps in theory and modelling for situations with complex thermodynamic behavior.…

Transition metal dichalcogenides (TMDs) are a class of two-dimensional (2D) materials been widely studied for emerging electronic properties. In this work, we use computational simulations to examine the water adsorption on TMDs…

The dynamics of water molecules plays a vital role in understanding water. We combined computer simulation and deep learning to study the dynamics of H-bonds between water molecules. Based on ab initio molecular dynamics simulations and a…

The motion of the three-phase contact line between two immiscible fluids and a solid surface arises in a variety of wetting phenomena and technological applications. One challenge in continuum theory is the effective representation of…

We investigate a hydrodynamic system of Navier--Stokes/Cahn--Hilliard type, which describes the motion of a two-phase flow of two incompressible fluids with unmatched densities coupled with a soluble chemical species. Derived from Onsager's…

Artificial micro-swimmers actuated by external magnetic fields hold significant promise for targeted biomedical applications, including drug delivery and micro-robot-assisted therapy. However, their dynamics remain challenging to control…

Water modeling is a challenging problem. Its anomalies are difficult to reproduce, promoting the proliferation of a large number of computational models, among which researchers select the most appropriate for the property they study. In…

We show that a number of model liquids at fixed volume exhibit strong correlations between equilibrium fluctuations of the configurational parts of (instantaneous) pressure and energy. We present detailed results for thirteen systems,…

Charge ordering is often found in the phase diagram of unconventional superconductors in close proximity to the superconducting state. This has led to the suggestion that fluctuations of charge order can mediate superconducting pairing.…

The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2.…

The calculation of thermodynamic properties of biochemical systems typically requires the use of resource-intensive molecular simulation methods. One example thereof is the thermodynamic profiling of hydration sites, i.e. high-probability…

The microscopic description of the local structure of water remains an open challenge. Here, we adopt an agnostic approach to understanding water's hydrogen bond network using data harvested from molecular dynamics simulations of an…

An interesting first order type phase transition between Mott lobes has been reported in Phys. Rev. Lett. 109, 135302 (2012) for a two-dimensional Bose-Hubbard model in the presence of attractive three-body interaction. We re-visit the…

Atoms at liquid metal surfaces are known to form layers parallel to the surface. We analyze the two-dimensional arrangement of atoms within such layers at the surface of liquid sodium, using ab initio molecular dynamics (MD) simulations…