Parametric Study of Lennard–Jones Potentials to Predict Physical Behavior via Coarse-Grained Molecular Dynamics Simulations of Water and Ethylene Glycol Over Wide Temporal and Spatial Scales
Abstract:To develop advanced and elaborate nanotechnologies, the behavior of materials must be understood at the nanoscale. Since direct observation is not generally possible experimentally, molecular dynamics simulations have been used to estimate nanoscale behavior, although simulations still have spatio-temporal limitations. Thus, coarse-grained molecular dynamics (CGMD) simulations have been suggested to study the physical properties and molecular behavior of mesoscale systems. A 'bead' composed of several atoms or… Show more
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