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Abstract
Recently, phase-field modelling has been expanded to the molecular scale. However, such atomistic phase-field simulation cannot treat diffusive motions of molecules so far. Here, we modify phase-field modelling of molecular dynamics to include rigid body motions by employing quaternions and smooth random functions. This modelling successfully reproduces translational and rotational diffusive motions of a molecule. This study further expands the applications of atomic-scale phase-field modelling.
Supplementary materials
Title
Supplemental information for Phase-field modelling of molecular dynamics with diffusive motions
Description
Derivation of a correction factor, tuning smooth random function parameters, and MD simulation of an ethylene molecule.
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