Handbook of Materials Modeling

Determination of elastic constants of anisotropic heavy petroleum product using molecular dynamics simulation

“…Another approach is to sample the triclinic cell fluctuations that occur in a normal pressure and temperature (NPT) simulation. This method can also be slow to converge and requires careful post-processing [11].…”

“…In general, force fields can be divided into three categories: (a) force fields parameterized based upon a broad training set of molecules such as small organic molecules, peptides, or amino acids including AMBER, COMPASS, OPLS-AA and CHARMM; (b) generic potentials such as DREIDING [14] and UNIVERSAL that are not parameterized to reproduce properties of any particular set of molecules; (c) specialized force fields carefully parameterized to reproduce properties of a specific compound [11]. During the past ten years, the number of research works in organic molecules structure and behavior has significantly increased.…”

“…Various forms of classical potentials (force fields) for polymers and organic materials can be found in the literature [11].…”

“…The potential energy for an arbitrary geometry of a molecule is expressed as a superposition of valence (or bonded) interactions (E val ) that depend on the specific connections (bonds) of the structure and nonbonded interactions (E nb ) that depend only on the distance between the atoms [11,14] val nb…”

“…Denoting the angle between the IL bond and the JIK plane as ψ, energy expression can have a form as Both van der Waals and electrostatic interactions in (4) are calculated over pairs of atoms, so they are usually done concurrently [11,14].…”