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Atom site based flow velocity calculating method for molecular mimicry

A molecular simulation and flow velocity technology, applied in the field of molecular simulation to achieve the effect of improving calculation accuracy

Inactive Publication Date: 2015-07-29
CHONGQING UNIV
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Problems solved by technology

However, since there are only a limited number of molecules in the molecular simulation, the sum of the velocities of thermal motion of all atoms is not zero, which brings a statistical error f, which can be ignored when the flow velocity is high
However, when the flow velocity is low, the statistical error f has a greater influence

Method used

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  • Atom site based flow velocity calculating method for molecular mimicry
  • Atom site based flow velocity calculating method for molecular mimicry
  • Atom site based flow velocity calculating method for molecular mimicry

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Embodiment Construction

[0026] The preferred embodiments of the present invention will be described in detail below in conjunction with the accompanying drawings.

[0027] The present invention provides a method for calculating the flow velocity based on atomic position in molecular simulation, such as figure 2 Shown. In the flow channel, select the cross-section E according to the position where the flow speed is required to be calculated. The cross-section E is perpendicular to the direction of the flow speed. The left side of the cross-section E is divided into two areas A and B; E is divided into C on the right side of the cross-section E. , D two areas; cross-section E is located between areas B and C.

[0028] Each atom in the flow channel is provided with two labels b(1), b(2), b(1) and b(2) have an initial value of 0; in the statistical process, in each time step of the molecular simulation, Use the following method to count the number of flux atoms YL of the penetration section E, initially YL...

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Abstract

The invention relates to an atom site based flow velocity calculating method for molecular mimicry and belongs to the technical field of molecular mimicry. The method comprises the steps of accurately counting the number of atoms of flow penetrating through the cross section of a flow passage in molecular mimicry, and then, accurately calculating flow velocity. According to the atom site based flow velocity calculating method for molecular mimicry, provided by the invention, the flow velocity can be accurately calculated, and errors resulting from thermal motion velocity when the flow velocity is on an average according to molecular velocity in classical molecular mimicry are eliminated; the atom site based flow velocity calculating method is particularly applicable to low-speed flow, and the accuracy of calculation of the flow velocity can be greatly improved.

Description

Technical field [0001] The invention belongs to the technical field of molecular simulation, and relates to a method for calculating flow velocity based on atomic positions in molecular simulation. Background technique [0002] With the deepening of research, the flow in nanochannels is getting more and more extensive applications. In the nano-scale, the fluid flow process presents a completely different form. Because there are only a limited number of molecules, the interaction between molecules takes a dominant position. The traditional continuous model method can no longer predict and explain the characteristics of the fluid at the nano-scale. Molecular simulation Become a powerful research method and research tool. [0003] In molecular simulation of fluid flow, flow velocity is an important physical quantity. At present, when calculating the velocity, taking the flow velocity in the x direction as an example, the following formula is usually used: [0004] V * = 1...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/00
Inventor 解辉刘朝
Owner CHONGQING UNIV
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