Related papers: Modeling Amphiphilic Solutes in a Jagla Solvent
At the Institute for Thermodynamics and Thermal Process Engineering (ITT) about 100 molecular models for pure substances have been developed so far. These models reproduce vapor pressure, saturated liquid density, and enthalpy of…
We investigate the solvation of methane and methane decorated with charges in spherically confined water droplets. Free energy profiles for a single methane molecule in droplets, ranging in diameter D, from 1 to 4 nm, show that the droplet…
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…
Using molecular dynamics we investigate the thermodynamics, dynamics and structure of 250 diatomic molecules interacting by a core-softened potential. This system exhibits thermodynamics, dynamics and structural anomalies: a maximum in…
Exploring the impact of alcohol additives on combustion and pyrolysis of ammonia/methane is of great importance in the pursuit of sustainable energy technologies. This work employs Reactive Force Field (ReaxFF) molecular dynamics (MD)…
Recent theory and experiments have shown how the buildup of a high-concentration polymer layer at a one-dimensional solvent-air interface can lead to an evaporation rate that scales with time as $t^{-1/2}$ and that is insensitive to the…
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…
The notion of liquid water beneath the ice layer at the south polar layered deposits of Mars is an interesting possibility given the implications for astrobiology, and possible human habitation. A body of liquid water located at a depth of…
A core-softened model of a glass forming fluid is numerically studied in the limit of very low temperatures. The model shows two qualitatively different behaviors depending on the strength of the attraction between particles. For no or low…
In this work, the memory equation approach is applied for theoretical study of dynamics of polar molecular liquids described by the interaction site model. The study includes the temperature-density(pressure) dependence of the translational…
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…
We perform molecular dynamics simulations to understand the translational and rotational diffusion of Janus nanoparticles at the interface between two immiscible fluids. Considering spherical particles with different affinity to fluid…
Amphiphiles are molecules which have both hydrophilic and hydrophobic parts. In water- and/or oil-like solvent, they self-assemble into extended sheet-like structures due to the hydrophobic effect. The free energy of an amphiphilic system…
The hydrophobic effect is the dominant force which drives a protein towards its native state, but its physics has not been thoroughly understood yet. We introduce an exactly solvable model of the solvation of non-polar molecules in water,…
When a hydrophilic solute in water is suddenly turned into a hydrophobic species, for instance, by photoionization, a layer of hydrated water molecules forms around the solute on a time scale of a few picoseconds. We study the dynamic…
This study presents direct numerical simulation (DNS) of finite-size, interface-resolved ammonia and n-heptane droplets evaporating in decaying homogeneous isotropic turbulence. Simulations are conducted for each fuel to model the dynamics…
In this work, we study the nature of transitions between inherent structures of a two-dimensional model supercooled liquid. We demonstrate that these transitions occur predominately along a small number of directions on the energy…
Water-alcohol mixtures exhibit many abnormal physicochemical properties, the origins of which remain controversial. Here we use transmission electron microscopy (TEM), nanoparticle tracking analysis (NTA), and atomic force microscopy (AFM)…
Microfluidic channels are integral to biomedical technology and process engineering, offering versatility in handling fluids with complex properties, often a combination of viscous and elastic attributes. Despite significant advancements in…
Context. Comets are small celestial bodies made of ice, dust, and rock that orbit the Sun. Understanding their behavior as they warm up at perihelion unveils many pieces of information about the interior and general morphology of the ices…