Homogeneous nucleation in supersaturated vapors of methane, ethane, and carbon dioxide predicted by brute force molecular dynamics.

Molecular Dynamics Based Analysis of Nucleation and Surface Energy of Droplets in Supersaturated Vapors of Methane and Ethane

Prediction of Fluid Mixture Transport Properties by Molecular Dynamics

Equilibrium molecular dynamics simulations of mixtures of n-decane with methane, ethane, and carbon dioxide and of the mixture carbon dioxide-ethane were performed using the anisotropic united atoms model for n-decane and oneand two-center Lennard-Jones models for the light components. The GreenKubo relations were used to calculate the viscosity, thermal conductivity, and interand intradiffusio...

Hydrocarbon nucleation and aerosol formation in Neptune's atmosphere.

Photodissociation of methane at high altitude levels in Neptune's atmosphere leads to the production of complex hydrocarbon species such as acetylene (C2H2), ethane (C2H6), methylacetylene (CH3C2H), propane (C3H8), diacetylene (C4H2), and butane (C4H8). These gases diffuse to the lower stratosphere where temperatures are low enough to initiate condensation. Particle formation may not occur re...

Homogeneous water nucleation and droplet growth in methane and carbon dioxide mixtures at 235 K and 10 bar.

Homogeneous nucleation rates and droplet growth rates of water in pure methane and mixtures of methane and carbon dioxide were measured in an expansion wave tube at 235 K and 10 bar. The nucleation rate in pure methane is three orders of magnitude higher than literature nucleation rates of water in low-pressure helium or argon. Addition of carbon dioxide to the carrier gas mixture increases the...

Molecular dynamics simulations of the filling and decorating of carbon nanotubules

Carbon nanotubes (CNTs) have been proposed as excellent materials for the construction of new, precisely tailored ultrafiltration membranes and as promising fibres for the construction of new, stronger composite materials. In this paper classical molecular dynamics simulations are used to investigate the potential use of CNTs in these applications. Functional groups have been covalently attache...