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Method for improving molecular dynamics computational efficiency

A technology of molecular dynamics and computational efficiency, applied in the field of computational fluid dynamics, can solve the problems of large memory and time, computer consumption, and low simulation efficiency, and achieve the effects of reducing calculation time, improving calculation efficiency, and reducing the number of atoms

Inactive Publication Date: 2018-04-27
CHINA JILIANG UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

Molecular dynamics methods are widely used in the study of flow in nanoscale channels, but the use of molecular dynamics simulations consumes a lot of computer memory and time. For example, when simulating gaseous argon poiseuille flow in nanochannels, solid platinum atoms are used on the walls, A certain number of rough elements are periodically arranged on the upper surface, and the system size is 40.86nm×15.32nm×40.86nm. Among them, there are 3087 gas atoms and 261670 wall atoms, and the wall atoms are about 85 times that of the gas atoms, which consumes a lot of computing resources. On wall atoms, the simulation is very inefficient

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  • Method for improving molecular dynamics computational efficiency
  • Method for improving molecular dynamics computational efficiency
  • Method for improving molecular dynamics computational efficiency

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no. 1 example

[0034] see figure 2 , figure 2 A flowchart of a method for improving molecular dynamics calculation efficiency provided by an embodiment of the present invention is shown. The method includes the following steps:

[0035] S110: Establish a database.

[0036] Save the force between the wall atoms and the fluid atoms to build a database.

[0037] S120: Retrieving the active force.

[0038] By calling the force in the database, the wall atoms are avoided from participating in the calculation simulation, so that the number of atoms in the simulation is greatly reduced, thereby effectively reducing the calculation time and achieving the purpose of improving the simulation efficiency.

[0039] S130: To realize the calculation of fluid atomic dynamics.

[0040] The calculated force is used to realize the calculation of fluid atomic dynamics, which reduces the calculation time and improves the simulation efficiency.

[0041] see image 3 , step S110 also includes the followin...

no. 2 example

[0077] see Figure 7 , Figure 6 A schematic block diagram of an apparatus 300 for improving computational efficiency of molecular dynamics provided by an embodiment of the present invention is shown.

[0078] The device 300 for improving the computational efficiency of molecular dynamics includes: a building module 110 , a calling module 120 and a computing module 130 .

[0079] The establishment module 110 is suitable for establishing a database.

[0080] In the embodiment of the present invention, the establishing module 110 may be used to execute step S110.

[0081] The retrieval module 120 is adapted to retrieve the action force.

[0082] In the embodiment of the present invention, the calling module 120 may be used to execute step S120.

[0083] The calculation module 130 is adapted to realize the calculation of fluid atomic dynamics.

[0084] In the embodiment of the present invention, the computing module 130 may be used to execute step S130.

[0085] see Figur...

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Abstract

The invention relates to a method for improving the molecular dynamics computational efficiency. The method comprises the step that a database is set up to call acting force to achieve fluid atomic dynamics calculation. Due to acting force inside the strip database, wall surface atoms are prevented from participating in computational simulation, the simulated atomicity is greatly lowered, the computational time is effectively shortened, and the purpose of improving the simulation efficiency is achieved.

Description

technical field [0001] The invention relates to the field of computational fluid dynamics, in particular to a method for improving computational efficiency of molecular dynamics. Background technique [0002] Molecular dynamics simulation has a wide range of engineering application backgrounds in the field of manufacturing nanoelectromechanical systems, such as nanoscale biochips, heat exchangers, valves, and so on. The in-depth study of nanoscale flow phenomena is not only the actual demand of engineering technology, but also the necessity of scientific development, and nanoscale gas flow is an important branch of the study of nanoelectromechanical systems. For a macroscopically smooth wall, the penetration depth of the force field is 1nm, and as the characteristic size decreases, the surface area and volume ratio increase, the relative importance of various factors affecting the flow will change, and the surface force will become more and more Strongly, the momentum and e...

Claims

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Application Information

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IPC IPC(8): G06F19/00
CPCG16C10/00G16C20/90
Inventor 包福兵王舰航凃程旭尹招琴陈洁敏
Owner CHINA JILIANG UNIV