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

A rod-shaped nanoparticle and method-building technology, which is applied in the field of nanochemical computing, can solve problems such as waste of computing power, and achieve the effect of constant dynamic performance

Pending Publication Date: 2022-05-31
TAIYUAN UNIV OF TECH
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Problems solved by technology

Simplify the modeling of rod-shaped nanoparticles while improving their size versatility and system versatility, thereby in

Method used

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

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Embodiment Construction

[0028] In order to make the technical problems, technical solutions and beneficial effects to be solved by the present invention clearer, the present invention will be further described in detail in combination with the embodiments and accompanying drawings. It should be understood that the specific embodiments described here are only used to explain the present invention, not to limit the present invention. The technical solutions of the present invention will be described in detail below in conjunction with the embodiments and accompanying drawings, but the scope of protection is not limited thereto.

[0029] A method for establishing a rod-shaped nanoparticle coarse-grained model applicable to a general force field, specifically comprising the following steps:

[0030] S1, calculate the mass of the model rod-shaped nanoparticle coarse particle:

[0031] In this example, a rod-shaped gold nanoparticle with a length of 8nm and a diameter of 4nm is used for the model configur...

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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...

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Application Information

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IPC IPC(8): G16C10/00G06F30/25G06F111/10G06F111/14
CPCG16C10/00G06F30/25G06F2111/14G06F2111/10
Inventor 徐娜吕耀东张玮刘子璐张瑾渊贺文云
Owner TAIYUAN UNIV OF TECH
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