相关论文: Anomalies in a waterlike model confined between pl…

Molecular dynamic simulations were employed to study a water-like model confined between hydrophobic and hydrophilic plates. The phase behavior of this system is obtained for different distances between the plates and particle-plate…

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…

We study, by Monte Carlo simulations, a coarse-grained model of a water monolayer between hydrophobic walls at partial hydration, with a wall-to-wall distance of about 0.5 nm. We analyze how the diffusion constant parallel to the walls,…

Using molecular dynamics simulations and integral equations (Rogers-Young, Percus-Yevick and hypernetted chain closures) we investigate the thermodynamic of particles interacting with continuous core-softened intermolecular potential.…

We study by molecular dynamics simulations the thermodynamics of an anomalous fluid confined in a slit pore with one wall structured and attractive and another unstructured and repulsive. We find that the phase diagram of the homogeneous…

We use molecular dynamics simulations in two dimensions to investigate the possibility that a core-softened potential can reproduce static and dynamic anomalies found experimentally in liquid water: (i) the increase in specific volume upon…

Using Monte Carlo simulations a lattice gas model with only repulsive interactions was checked for the presence of anomalies. We show that this system exhibits the density (temperature of maximum density - TMD) and diffusion anomalies as…

Confinement can modify the dynamics, the thermodynamics and the structural properties of liquid water, the prototypical anomalous liquid. By considering a general anomalous liquid, suitable for globular proteins, colloids or liquid metals,…

We perform systematic molecular dynamics simulations of water confined between two nanoscale plates at T=300 K. We investigate the effect of pressure (-0.15 GPa <= P <= 0.2 GPa) and plate separation (0.4 nm <= d <= 1.6 nm) on the phase…

The so-called thermodynamic anomalies of water form an integral part of the peculiar behaviour of this both important and ubiquitous molecule. In this paper our aim is to establish whether the recently proposed TIP4P/2005 model is capable…

We investigate the occurrence of waterlike thermodynamic and dynamic anomalous behavior in a one dimensional lattice gas model. The system thermodynamics is obtained using the transfer matrix technique and anomalies on density and…

Using molecular dynamics simulations we study the dynamics of a water-like TIP5P model of water in hydrophilic and hydrophobic confinement. We find that in case of extreme nanocofinement such that there is only one molecular layer of water…

The structure of water confined in MCM41 silica cylindrical pores is studied to determine if confined water really is simply a version of the bulk liquid which can be substantially supercooled without crystallisation. A combination of total…

We explore by molecular dynamic simulations the thermodynamical behavior of an anomalous fluid confined inside rigid and flexible nanopores. The fluid is modeled by a two length scale potential. In the bulk this system exhibits the density…

The properties of liquid water are known to change drastically in confined geometries. A most interesting and intriguing phenomenon is that the diffusion of water is found to be strongly enhanced by the proximity of a hydrophobic confining…

While the realistically modeling of the thermodynamic behavior of fluids usually demands elaborated atomistic models, much have been learned from simplified ones. Here, we investigate a model where point-like particles (with activity $z_0$)…

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…

Using molecular dynamics simulations we study the temperature-density phase diagram of a simple model system of particles in two dimensions. In addition to translational degrees of freedom, each particle has two internal states and…

In this paper we investigate the dynamic properties of the minimal Bell-Lavis (BL) water model and their relation to the thermodynamic anomalies. The Bell-Lavis model is defined on a triangular lattice in which water molecules are…

We characterized the structural and dynamical properties of the quasi-liquid layer (QLL) at the surface of ice by molecular dynamics simulations with a thermodynamically consistent water model. Our simulations show that for three low-index…