Equation of state and some structural and dynamical properties of the confined Lennard-Jones fluid into carbon nanotube: A molecular dynamics study

Spatial Coarse-Graining of Methane Adsorption in Graphene Materials

“…Being all the cells on the same layer, we can actually see this partitioning as a two-dimensional system of adjacent squares. The host materials were represented as rigid structures, with each carbon atom modeled as a Lennard-Jones particle, 32 and each methane molecule as a single Lennard-Jones bead. 33 Mapping such systems to the lattice model leads to a topology analogous to the King's graph, which can be imagined as the overlap of a square lattice with another square lattice rotated by a 45 o with respect to the first one and stretched by a factor √ 2 (see Fig.…”

“…The host materials were represented as rigid structures, with each carbon atom modeled as a Lennard-Jones particle, 34 (σ CH 4 − C = 3.6135 Å, ε CH 4 − C = 0.607867 kJ•mol −1 ) and each methane molecule as a single Lennard-Jones bead (σ CH 4 − CH 4 = 3.72 Å, ε CH 4 − CH 4 = 1.317834 kJ•mol −1 ). 35 As we mentioned in the previous section, every system consisted of 4 × 4 cells; in order to exclude any finite-size effect on histogram evaluations, we also simulated a limited number of 6 × 6-and 5 × 5-sized versions of the same systems, without observing any meaningful difference in terms of occupancy probability distributions.…”

“…The host materials were represented as rigid structures, with each carbon atom modeled as a Lennard-Jones particle, ( σ CH 4 – C = 3.6135 Å, ε CH 4 – C = 0.607867 kJ·mol –1 ) and each methane molecule as a single Lennard-Jones bead ( σ CH 4 – CH 4 = 3.72 Å, ε CH 4 – CH 4 = 1.317834 kJ·mol –1 ) …”

Time dependent self-diffusion coefficient of methane molecules confined into micropores structure of a sandstone

“…A micropore size definition, as the pore whose diameter is less than 20Å, was emitted by the commission on colloid and surface chemistry including catalysis of the International Union of Pure and Applied Chemistry (IUPAC) [11]. On the other hand, the diameter of a methane molecule is around of σ m ≈ 3.73Å [12][13][14] and this value is 18.65 % of the diameter of a micropore in the IUPAC's definition. In this work, the diameter σ 0 = 18.65Å of a hypothetical micropore (nears to the value in the IUPAC's definition) is only used as a unit length along of the rest of the manuscript.…”

“…where the parameters are ε m /k B ≈ 147.9K and σ m ≈ 3.73Å [12][13][14]. In the same way, the pair interaction between a gas molecule and a site of the rock is also calculated with the Lennard-Jones potential…”