Monte Carlo simulation of an ammonia adsorption refrigeration system based on calcium chloride impregnated nanoporous carbon.

We use Monte Carlo simulations to investigate the effect of incorporating calcium chloride salt into nanoporous carbon on the performance of an ammonia-carbon adsorption refrigeration system. Simulations of ideal carbon slit-pores with pore sizes of 1, 2, and 3 nm, each containing calcium chloride with ion densities of 0.0, 0.

Secondary nucleation in symmetric binary SALR mixtures.

Monte Carlo simulation is used to study secondary nucleation, fissioning, or 'reproduction', of giant clusters in a symmetric binary model fluid with competing short-range (SA) and long-range (LR) interactions. Previous work [M. B.

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.

Exploring the thermodynamic criteria for responsive adsorption processes.

We describe a general model to explore responsive adsorption processes in flexible porous materials. This model combines mean field formalism of the osmotic potential, classical density functional theory of adsorption in slit pore models and generic potential functions which represent the Helmholtz free energy landscape of a porous system. Using this model, we focus on recreating flexible adsorption phenomena observed in prototypical metal-organic frameworks, especially the recently discovered effect of negative gas adsorption (NGA).

Molecular Dynamics Investigation of the Influence of the Hydrogen Bond Networks in Ethanol/Water Mixtures on Dielectric Spectra.

The dielectric response of fluids to electromagnetic radiation in the microwave region originates from processes occurring at the molecular level. Understanding these processes in more detail is relevant to many fields, such as microwave heating, fluid mixing, and separation technologies. In this work, we use molecular dynamics (MD) simulations to study the dielectric spectra of ethanol/water mixtures.

Communication: The cluster vapor to cluster solid transition.

Until now, depletion induced transitions have been the hallmark of multicomponent systems only. Monte Carlo simulations reveal a depletion-induced phase transition from cluster vapor to cluster solid in a one-component fluid with competing short range and long range interactions. This confirms a prediction made by earlier theoretical work.

Cluster formation in fluids with competing short-range and long-range interactions.

We investigate the low density behaviour of fluids that interact through a short-ranged attraction together with a long-ranged repulsion (SALR potential) by developing a molecular thermodynamic model. The SALR potential is a model of effective solute interactions where the solvent degrees of freedom are integrated-out. For this system, we find that clusters form for a range of interaction parameters where attractive and repulsive interactions nearly balance, similar to micelle formation in aqueous surfactant solutions.

Simulation of scattering and phase behavior around the isotropic-nematic transition of discotic particles.

The detailed study of the isotropic-nematic phase transition in a system of discotic particles of aspect ratios L/D≤0.1 presented here is relevant to a broad range of colloidal suspensions of chemically modified clay particles. Using Monte Carlo simulation techniques the equation of state, radial distribution functions, structure factors and normalized scattering intensities are calculated for each phase.

The self-referential method for linear rigid bodies: application to hard and Lennard-Jones dumbbells.

The self-referential (SR) method incorporating thermodynamic integration (TI) [Sweatman et al., J. Chem.

The self-referential method combined with thermodynamic integration.

The self-referential method [M. B. Sweatman, Phys.