Related papers: Three-dimensional "Mercedes-Benz" model for water
A site-site interaction model is proposed for water in two-dimension, as an alternative to the traditional Mercedes-Benz model. In MB model, water molecules are modeled as 2-dimensional Lennard-Jones disks with three hydrogen bonding arms…
We investigate a lattice-fluid model defined on a two-dimensional triangular lattice, with the aim of reproducing qualitatively some anomalous properties of water. Model molecules are of the "Mercedes Benz" type, i.e., they possess a D3…
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…
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 investigate ice polyamorphism in the context of the two-dimensional Mercedes-Benz model of water. We find a first-order phase transition between a crystalline phase and a high-density amorphous phase. Furthermore we find a reversible…
Water is an associated liquid in which the main intermolecular interaction is the hydrogen bond (HB) which is limited to four per atom, independently of the number of neighbours. We have considered a hydrogen bond net superposed on Bernal's…
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…
Water is an unusual liquid. Its thermophysical properties are non-monotonic with temperature T and pressure p. It's not been known how water's behaviors are encoded in its molecules. We give a statistical physics model, Cage Water, which…
Water and silicon are chemically dissimilar substances with common physical properties. Their liquids display a temperature of maximum density, increased diffusivity on compression, they form tetrahedral crystals and tetrahedral amorphous…
While the interactions between water molecules are dominated by strongly directional hydrogen bonds (HBs), it was recently proposed that relatively weak, isotropic van der Waals (vdW) forces are essential for understanding the properties of…
We investigate a lattice-fluid model of water, defined on a three-dimensional body centered cubic lattice. Model molecules possess a tetrahedral symmetry, with four equivalent bonding arms, aiming to mimic the formation of hydrogen bonds.…
We suggest a simple model to describe polyamorphism in single-component fluids using a maximum-valence approach. The model contains three types of interactions: i) atoms attract each other by van der Waals forces that generate a liquid-gas…
We present a mesoscopic lattice model for non-ideal fluid flows with directional interactions, mimicking the effects of hydrogen-bonds in water. The model supports a rich and complex structural dynamics of the orientational order parameter,…
A gaussian distribution of binding energies, but conditioned to exploit generally available information on packing in liquids, provides a statistical-thermodynamic theory of liquid water that is structurally non-committal, molecularly…
Short-chain alcohols at high dilution are among the very few solutes that enhance the anomalous behavior of water, in particular the value of the temperature of maximum density. This peculiar feature, first discovered experimentally in the…
In this study some properties of the methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and atmospheric pressure using molecular dynamics simulations (MDS). The…
Monte Carlo computer simulations in the canonical and grand canonical statistical ensemble were used to explore the properties of the central force (CF1) water model. The intramolecular structure of the H$_2$O molecule is well reproduced by…
We investigate a lattice-fluid model of water, defined on a 3-dimensional body-centered cubic lattice. Model molecules possess a tetrahedral symmetry, with four equivalent bonding arms. The model is similar to the one proposed by Roberts…
A major challenge for molecular modeling consists in optimizing the unlike interaction potentials. In many cases, combination rules are generally suboptimal when accurate predictions of properties like the mixture vapor pressure are needed.…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…