The adsorption and diffusion mechanisms of argon at 120 K were examined in a (25, 0)
single-walled carbon nanotube (SWCNT) bundle using a combination of Grand Canonical …

This paper describes a prototype grid infrastructure, called the “e Minerals minigrid”, for
molecular simulation scientists. which is based on an integration of shared compute and …

We have experimentally measured long-range self-diffusivity of normal heptane adsorbed
on single-walled carbon nanotubes at 275 K. This was done by observing the displacement …

We apply grand canonical Monte-Carlo simulations to predict Argon and Neon adsorption
inside single-walled boron nitride nanotubes with diameter of less than 2 nm at room …

In this work, we simulated the diffusion of polymers with different length (N) among single
wall carbon nanotubes (SWCNTs) by using molecular dynamics (MD) simulation. The …

This paper discusses a number of aspects of using grid computing methods in support of
molecular simulations, with examples drawn from the e Minerals project. A number of …

A capsule-like carbon nanotube bearing two electric charges was enclosed in a larger one
with an open end and the assembly embedded in liquid Ar. Entering through the open end …

By considering the anisotropic pressure tensor, two separate equations of state (EoS) as
functions of the density, temperature, and carbon nanotube (CNT) diameter have been …

The eMinerals project has established an integrated compute and data minigrid
infrastructure together with a set of collaborative tools,. The infrastructure is designed to …

Collaboratories provide an environment where researchers at distant locations work
together at tackling important scientific and industrial problems. In this paper we outline the …