General force field rodlike nanoparticle coarse graining model and establishment method thereof

Abstract

The invention provides a general force field rodlike nanoparticle coarse graining model and an establishment method thereof, and belongs to the technical field of nanometer chemical calculation. The model is divided into a central bead cluster and outer-layer cylindrical shell-shaped beads, the outermost-layer beads arranged at the two ends are hemispherical spherical shells, and the outermost-layer beads arranged at the middle section are cylindrical shell-shaped beads; two types of beads are defined in a used force field, the molar mass and potential action parameters are assigned, and a central bead cluster and the outermost beads are connected through keys, so that it is guaranteed that deformation and collapse do not occur during molecular dynamics simulation, and the overall property is kept unchanged; the whole coarse graining model only has the outermost layer of beads and the central bead cluster, so that the number of the beads is greatly reduced, the accuracy of molecular dynamics calculation can be ensured, meanwhile, the calculation amount is greatly reduced, the calculation speed is increased, and the waste of calculation power is avoided.

Description

technical field [0001] The invention belongs to the field of nanometer chemical calculation, and in particular relates to a processing calculation of rod-shaped nanoparticles, in particular to a rod-shaped nano-particle coarse-grained model suitable for a general force field and a method for establishing the same. Background technique [0002] Nano science and technology was born in the late 1980s and is still being perfected and developed. Its meaning is to recognize and create new materials by directly manipulating and controlling the arrangement of atoms and molecules at the nanometer scale. Because the properties of nanoparticles are obviously different from those of ordinary materials in terms of electrical, magnetic, optical, thermal properties, and surface stability, they have been used in many industrial fields such as biology, medicine, physics, chemistry, environment, and plastics. [0003] The study of nanoparticles can be simulated using molecular dynamics, which...

AI Technical Summary

Problems solved by technology

Simplify the modeling of rod-shaped nanoparticles while improving their size versatility and system versatility, thereby increasing the calculation rate of molecular dynamics numerical simulation and solving the problem of waste of computing power

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