相关论文: Density anomaly in water-alcohol mixtures: minimum…
We propose a generalisation of molecular density functional theory to describe inhomogeneous solvent mixture, with the objective of modelling electrolytic solutions. Two electrolytic models are presented, both within the HNC approximation.…
Introduction of polarizability in classical molecular simulations holds the promise to increase accuracy as well as prediction power to computer modeling. To introduce polarizability in a straight-forward way one strategy is based on Drude…
Water exhibits remarkable anomalies when supercooled, attributed to a hypothesized liquid-liquid phase transition (LLPT) between low-density (LDL) and high-density (HDL) liquid phases. Using non-equilibrium molecular dynamics simulations,…
Using molecular dynamics simulations we investigate the structure of a system of particles interacting through a continuous core-softened interparticle potential. We found for the translational order parameter, t, a local maximum at a…
In this work we explore the one-dimensional extended Hubbard model as a fluid system modelling liquid phases of different densities. This model naturally displays two length scales of interaction, which are connected with waterlike…
We present a thermal activated solvent bonding technique for the formation of embedded microstrucutres in polymer. It is based on the temperature dependent solubility of polymer in a liquid that is not a solvent at room temperature. With…
An earlier one-dimensional lattice model of hydrophobic attraction is extended to two and three dimensions and studied by Monte Carlo simulation. The solvent-mediated contribution to the potential of mean force between hydrophobic solute…
We investigate the structural, thermodynamic and dynamic behavior of of a two dimensional core-corona system using Langevin Dynamics simulations. The particles are modeled using a core-softened potential that exhibits waterlike anomalies…
A large number of water models exists for molecular simulations. They differ in the ability to reproduce specific features of real water instead of others, like the correct temperature for the density maximum or the diffusion coefficient.…
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 investigate a one-dimensional model that shows several properties of water. The model combines the long-range attraction of the van der Waals model with the nearest-neighbor interaction potential by Ben-Naim, which is a step potential…
Water is an unique material with a long list of thermodynamic, dynamic and structural anomalies, which are usually attributed to the competition between two characteristic length scales in the intermolecular interaction. It has been argued…
In a previous work, we investigated a two-dimensional lattice-fluid model, displaying some waterlike thermodynamic anomalies. The model, defined on a triangular lattice, is now extended to aqueous solutions with apolar species. Water…
We explore the structural properties of anomalous fluids confined in a nanopore using Molecular Dynamics simulations. The fluid is modeled by core-softened (CS) potentials that have a repulsive shoulder and an attractive well at a further…
In temperature range from 0 C to 100 C, abnormality of ambient water properties, at normal pressure, are mainly defined by the physic of hydrogen bonds in supramolecular structures (SMS). Application of Arrhenius approximations and…
In this work, we have performed a critical review of the thermophysical properties of sulfuric acid-water mixtures. The thermophysical properties analyzed are density, viscosity, refraction index, thermal expansion coefficient, and mass…
In this work, a two dimensional system of polymer grafted nanoparticles is analyzed using large-scale Langevin Dymanics simulations. Effective core-softened potentials were obtained for two cases: one where the polymers are free to rotate…
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.…
While the water molecule is simple, its condensed phase liquid behavior is so complex that no consensus description has emerged despite three centuries of effort. Here we identify features of its behavior that are the most peculiar, hence…
By molecular dynamic simulations we study a system of particles interacting through a continuous isotropic pairwise core-softened potential consisting of a repulsive shoulder and an attractive well. The model displays a phase diagram with…