Related papers: Modeling Amphiphilic Solutes in a Jagla Solvent
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…
Peculiarities of interparticle interactions between methanol molecules in the methanol vapor are investigated. The bare potential is considered as a sum of repulsive, dispersive and electrostatic forces. It is supposed that H-bond is of…
The presence of methanol among the common ice components in interstellar clouds and protostellar envelopes has been confirmed by the James Webb Space Telescope. Methanol is often detected in the gas phase toward lines of sight shielded from…
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.…
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…
1-Alkanol + alkanenitrile systems have been studied by means of the DISQUAC, ERAS and UNIFAC (Dortmund) models. DISQUAC and ERAS parameters for the alkanol/nitrile interactions are reported. DISQUAC describes a whole set of thermodynamic…
We modelled the aqueous solvation of a nonpolar solute as a function of the radius, temperature and pressure. In this study a simple two-dimensional Mercedes-Benz (MB) water model was used in NPT Monte Carlo simulations. This model has…
Solvent exchange is a process involving mixing between a good solvent with dissolved solute and a poor solvent. The process creates local oversaturation which causes the nucleation of minute solute droplets. Such ternary systems on a…
This work is devoted to the consistent modeling of a three-phase mixture of a gas, a liquid and its vapor. Since the gas and the vapor are mis-cible, the mixture is subjected to a non-symmetric constraint on the volume. Adopting the Gibbs…
We study the superfluid transition of $^4$He in aerogel by Monte Carlo simulations and finite size scaling analysis. Aerogel is a highly porous silica glass, which we model by a diffusion limited cluster aggregation model. The superfluid is…
Self-assembly of Janus (or `patchy') particles is dependent on the precise interaction between neighbouring particles. Here, the orientations of two amphiphilic Janus spheres within a dimer in an explicit fluid are studied with high…
We study the mathematical evolution of a liquid fuel droplet inside a vessel. In particular, we analyze the evolution of the droplet radius on a finite time interval. The model problem involves an hyperbolic system coupled with the pressure…
Recent experimental results indicate that phosphorus, a single-component system, can have two liquid phases: a high-density liquid (HDL) and a low-density liquid (LDL) phase. A first-order transition between two liquids of different…
Aqueous solutions of LiCl are probably the most studied electrolyte solutions related to the complexity of liquid water at low temperatures. Despite the large amount of available experimental data hardly any computational studies were…
We report Monte Carlo results for the fluid structure of a system of dimeric particles interacting via a core-softened potential. More specifically, dimers interact through a repulsive pair potential of inverse-power form, modified in such…
Evaporation of multicomponent droplets is important in a wide range of applications, albeit complex, and requires a careful investigation. We experimentally and numerically investigate the evaporation characteristics of spherical,…
Series of molecular dynamics simulations for 2-propanol-water mixtures, as a function of temperature (between freezing and room temperature) and composition (xip= 0, 0.5, 0.1 and 0.2) have been performed for temperatures reported in the…
The model Tip4p/{\epsilon} for water is tested for the presence of thermodynamic and dy- namic anomalies. Molecular dynamic simulations for this model were performed and we show that for this system the density versus temperature at…
Using molecular dynamics simulations we investigate the thermodynamic of particles interacting with a continuous and a discrete versions of a core-softened (CS) intermolecular potential composed by a repulsive shoulder. Dynamic and…
Soft matter materials and polymers are widely used in the controlled delivery of drugs. Simulation and modeling provide insight at the atomic scale enabling a level of control unavailable to experiments. We present a workflow protocol for…