Molecular Dynamics Investigation of Giant Clustering in Small-Molecule Solutions: The Case of Aqueous PEHA.

The importance of the formation of giant clusters in solution, in nature and industry, is increasingly recognized. However, relatively little attention has been paid to the formation of giant clusters in solutions of small, relatively soluble but nonamphiphilic molecules. In this work, we present a general methodology based on molecular dynamics that can be used to investigate such systems.

Molecular Dynamics Investigation of Clustering in Aqueous Glycine Solutions.

Recent experiments with undersaturated aqueous glycine solutions have repeatedly exhibited the presence of giant liquid-like clusters or nanodroplets around 100 nm in diameter. These nanodroplets re-appear even after careful efforts for their removal and purification of the glycine solution. The composition of these clusters is not clear, although it has been suggested that they are mainly composed of glycine, a small and very soluble amino acid.

Cluster formation in symmetric binary SALR mixtures.

The equilibrium cluster fluid state of a symmetric binary mixture of particles interacting through short-ranged attractive and long-ranged repulsive interactions is investigated through Monte Carlo simulations. We find that the clustering behavior of this system is controlled by the cross-interaction between the two types of particles. For a weak cross-attraction, the system displays a behavior that is a composite of the behavior of individual components, i.

Computational Study of Uniaxial Deformations in Silica Aerogel Using a Coarse-Grained Model.

Simulations of a flexible coarse-grained model are used to study silica aerogels. This model, introduced in a previous study (J. Phys.

Investigation of the bulk modulus of silica aerogel using molecular dynamics simulations of a coarse-grained model.

Structural and mechanical properties of silica aerogels are studied using a flexible coarse-grained model and a variety of simulation techniques. The model, introduced in a previous study (J. Phys.

Predicting neopentane isosteric enthalpy of adsorption at zero coverage in MCM-41.

The isosteric enthalpy of adsorption for neopentane at relative pressures down to 3 × 10(-8) in MCM-41 was predicted for the temperature range from -15 to 0 °C. At such low pressures and temperatures, experimental measurements become problematic for this system. We used an atomistic model for MCM-41 obtained by means of a kinetic Monte Carlo method mimicking the synthesis of the material.