The intermolecular interactions in MD are described by the well-known Lennard-Jones potential function (Eq.
According to Lennard-Jones potential function, potential energy is maximum at r = 1.122[sigma], while the initial distance between atoms in this work is [r.sub.0] = 1.161 [sigma].
use continuous approximation together with the Lennard-Jones potential
function to calculate the interaction energy of silica and carbon nanoparticles with a lipid bilayer [17-19].
Alfredo Gonzalez-Calderon1, and Adrian Rocha- Ichante, Second Virial Coefficient of a Generalized Lennard-Jones Potential
where [F.sup.REB.sub.ij] gives the model its reactive capabilities and only describes short-range C-C, C-H, and H-H interactions (r < 2 [Angstrom]), and [E.sup.Lj.sub.ij] adds longer range interactions (2 [Angstrom] < r < [r.sub.cut]) using a form similar to the standard Lennard-Jones potential
. [E.sup.TOR.sub.kijl] is an explicit four-body potential that describes the various dihedral angle preferences in the hydrocarbon configurations.
[10, 11] established the nonlinear cohesive law for the CNT/polymer interfaces directly from the Lennard-Jones potential
for van der Waals interactions.
For our simulations, the polar potential depth is set to be [[epsilon].sub.p] = 2[epsilon] between two functional beads and functional bead to DLC C atom interactions, where [epsilon] is the potential depth parameter for the Lennard-Jones potential
. When functional beads come towards DLC carbon atoms, it generates an extra attractive force, and to meet this requirement, an extra attractive potential is added with the Van der Waals interactions.
The Lennard-Jones potential
is a mathematically simple model that approximates the interaction between a pair of neutral atoms or molecules :
Hence, the Lennard-Jones potential
is still attractive for its simplicity and capability of predicting noble gas properties if its weak point is compensated for and its accuracy is improved.
Eleven appendices are included containing topics such as the thermodynamic and the transport properties of saturated water and steam, examples of Lennard-Jones potential
model constants for selected molecules, and properties of selected ideal gases at 1 atmosphere.
The maximum depth of the Lennard-Jones potential
energy function, or the maximum energy of attraction when molecules reside at their equilibrium separation distance (i.e., [sigma][(2).sup.1/6]), is given by [[epsilon].sub.Lennard-Jones].
As a result, the interactions between the DPD particles are not directly based on a Lennard-Jones potential
, but are typically subject to three types of forces, namely, conservative forces, dissipative forces, and a random force.