CN109979542A - A kind of analogy method of chemical wave screening active nano substance - Google Patents
A kind of analogy method of chemical wave screening active nano substance Download PDFInfo
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Abstract
The invention discloses a kind of analogy method of chemical wave screening active nano substance, belongs to and realize micrometer/nanometer substance from the research and development field of driving by fuel solution.Specifically includes the following steps: (1) constructs model；(2) data of nanometer glueballs and solution particle flow process, the position including chemical wave and nanometer glueballs, the speed of interaction stress and nanometer glueballs between particle calculating simulation: are calculated；(3) data are analyzed, and calculate the relative distance between active nano glueballs and chemical wave wave crest.The method of the present invention not only can effectively screen active nano substance, but also direct theoretical direction can be provided to the directed transport of active material, in addition the implementation of this method does not need a large amount of experimental material, have the advantages that low cost, high efficiency and free of contamination, human and material resources and financial resources can be saved, can effectively promote the progress of nano active substance.
Description
Technical field
The present invention relates to realize that micrometer/nanometer substance from the research and development field of driving, specifically relates to by fuel solution
And a kind of analogy method of chemical wave screening active nano substance.
Background technique
In nature with the presence of a large amount of Biological molecular motors, absorbs the energy in environment and be converted to kinetic energy to obtain
Movement.Scientists binding biomolecules motor synthesizes artificial nano motor.The earliest nanometer horse by chemical reaction driving
Up to be by Whitesidest et al. propose, the disc-shape containing catalyst component Pt nano-motor in H2O2System in,
H2O2Under the catalysis of Pt, oxygen bubble can be produced so that disk moves.Researcher designs to be driven by fuel reaction
Micrometer/nanometer motor after its potential application can be studied, micro-nano motor can be used to drug delivery, biology doctor
, environment remediation etc..How plum college professor Daniela A.Wilson seminar is by studying for Holland in terms of drug delivery,
It can use high molecular nanometer motor to be transported to drug in specified cancer cell.They carry out phase with PEG-PCL and PEG-PS
As assemble, anticancer drugs, doxorubicin is loaded into Pt nano particle, is assembled into nano-motor in this way, by drug delivery to cancer
In cell.Traditional algorithm unstability, such as DPD method are a kind of model methods of non-grid, and the particle of simulation is continuous
It space and is moved in the intermittent time, what single particle represented in DPD method is entire molecule or molecular cluster, ignores inside
The movement details behavior of atom, it is believed that it is unrelated with process, and the coefficient of viscosity simulated obtains small by 50% or so than parsing.
The difference of separated object matter physical characteristic is depended in current unmarked isolation technics, such as: shape, density, adherency
These differences are not apparent mixtures by power, diffusion coefficient etc., and separative efficiency will be decreased obviously.
Summary of the invention
In view of the problems of the existing technology, the present invention provides a kind of simulation sides of chemical wave screening active nano substance
The technical solution of method, by between Lennard-Jones gesture processing solution particle and nano-substance and any two nanometer object
Interaction between matter, and using active nano substance to certain particular solution particle in system have catalytic action make its by
Power is unbalanced and generates directed movement, the active nano substance to solution particle-sensitive is filtered out, using MD (molecular dynamics)
The motion process of analogy method research nano-substance, using being moved through for MPC (polymolecular crash dynamics) research solution particle
Journey.The interaction in nano-substance and system between solution particle is being calculated in Fortran software, and is handled and received with the software
The motion process of rice substance in the entire system, and realize that reaching in turn from driving process for active nano substance passes through chemical wave
The purpose of screening active substances.Go out the model visualized by software buildings such as MATLAB, VMD again, and further utilizes
Fortran software analyzes the position handled the data obtained acquisition nanometer glueballs and solution particle in evolutionary process, speed, distance
Etc. data, then by using Origin software draw, can effectively compare the difference between analog result and economics analysis.It is logical
It crosses and combines calculating simulation with theory analysis, effectively illustrate inherent physical mechanism, it is unconspicuous to physical characteristic difference
The directed transport of activating substance separation and nano-substance delivers offer theoretical direction.
A kind of analogy method of chemical wave screening active nano substance, comprising the following steps:
(1) model: model solution particle, nanometer glueballs, the foundation of chemical wave and the nanometer glueballs motility is constructed
Matter；
(2) calculating simulation: the data of nanometer glueballs and solution particle flow process are calculated, the collision between particle is by MPC
Method is simulated, and moving is to be simulated to complete by MD:
A. primary condition is set；
B. the position of chemical wave and nanometer glueballs is calculated；
C. the speed of the interaction stress and nanometer glueballs between various particles is calculated；
(3) data are analyzed: active nano glueballs can advance with the passage of chemical wave, analysis active nano glueballs and change
The variation tendency that the relative distance (dynamic balance state) between wave wave crest changes with chemical reaction coefficient is learned, activity is calculated and receives
Relative distance between rice glue ball and chemical wave wave crest.
Further, described
1) solution particle:
Only have " point " shape particle of quality to simulate solution particle with no size, then by carrying out difference to it
Label distinguish A, two class solution particle of B；Collision between particle is simulated by MPC method, and moving has been simulated by MD
At, it is established that one by colliding movement again to the non-homogeneous solution particIe system with thermal fluctuation of collision；
2) nanometer glueballs:
The nanometer glueballs C ball for having activation property and another nanometer glueballs N ball for not having activation property are placed in system
In system；Active nano glueballs C ball there is catalytic action A+C → P+C to turn fuel droplets A the solution particle A particle in system
Product particles P is turned to, inactive nano glueballs N ball without catalytic action, does not have the solution particle in system around it
New particle generates；It is interacted between nanometer glueballs and solution particle by LJ gesture；
3) foundation of chemical wave:
It can be chemically reacted between two kinds of solution particles A and B(k2The reaction coefficient of chemical wave) its
By RMPC simulated implementation, in the direction system x, left area is put into A particle, and other positions right area is put into beta particle, with
The beginning of model evolution between particle A and B in mutual diffusion process, will meet chemical anti-in the certain grid of system
The reaction condition answered, and then react is gradated as A particle by reacting beta particle, just will form one in the entire system
A chemical wave propagated along x square.
4) nanometer glueballs kinetic property
As chemical reaction forward position elapses from left to right along the x-axis of system, when chemical reaction forward position encounters active nano
When glueballs, due to active nano glueballs two sides A particle distribution asymmetry, P can be thus generated around active nano glueballs
The concentration gradient field of son, the P particle on the left of active nano glueballs are more than right side, and active nano glueballs just will receive along x-axis just
To external force, need to overcome the viscosity resistance of the solution particle in system during the motion, pushed away when along x-axis is positive
When power is greater than viscosity resistance, active nano glueballs will be along x-axis forward motion, since inactive nano glueballs is in system
Two kinds of solution particles do not drive the power of its directed movement to generate without catalytic action, therefore only do Brownian movement；Activity is received
Rice glue club is with the moving movement in chemical reaction forward position, and with the evolution of time, active nano glueballs will be screened out.
Further, shown in the position such as formula (1) of the nanometer glueballs:
Wherein: xtIndicate nanometer glueballs in the position of t moment, vtIndicate speed of the nanometer glueballs in t moment, Ft(x)
Indicate nanometer glueballs in the stress of t moment.
Wave crest is the interface of two kinds of particle A/B, divides the system into a series of narrowband, narrowband width strip=0.5,
There is a corresponding number i=0-399 in each narrowband.The difference of two kinds of narrowband particle where wave crest is minimum, in each step
The A population TDIVIDA (i) of each narrowband, beta particle number TDIVIDB (i) are recorded, the narrowband where wave crest meets | TDIVIDA
(i)-TDIVIDB (i) | < 50.Then the position of wave crest is as follows:
xcrest=(icrest+0.5)·strip (2)
Wherein: xcrestIndicate the position of chemical wave wave crest, icrestFor the narrowband number where wave crest.
Further, interaction potential-Lennard-Jones gesture between the nanometer glueballs and solution particle:
Interaction force between nanometer glueballs and solution particle is as follows:
Wherein: α indicates nanometer glueballs, and S indicates solution particle, r indicate between nanometer glueballs and solution particle it is practical away from
From Δ x indicates nanometer glueballs and the relative distance of solution particle in the x direction, σαIndicate the truncation radius of nanometer glueballs α, εαS
Indicate effect gesture depth of the nanometer glueballs α to solution particle S, the speed of nanometer glueballs:
Wherein: vtNanometer glueballs is indicated in the speed of t moment, m indicates the quality of nanometer glueballs.
Further, the relative distance between the active nano glueballs and chemical wave wave crest:
Δxt=xt-xcrest (6)
Further, the initial parameter in the step (2), comprising: size, the temperature of system；The ruler of nanometer glueballs
Very little, quality；L-J potential energy parameter；Chemically react the parameters such as the reaction coefficient in forward position.
Further, periodic boundary condition is used in y-direction, and chemical wave is propagated along the direction x.
Further, the method further includes step (4): position that step (2) and step (3) have been obtained, speed
The data such as degree are shown experimental result in the way of drawing, intuitively observe the selection result of nanometer glueballs.
Beneficial effects of the present invention:
The present invention is using the Mesoscopic simulation method based on particle levels, and the research process of solution particle uses in system
Multiparticle crash dynamics Multiparticle Collision (MPC) method of coarse, the motion process master of nano-substance
It to be simulated by molecular dynamics Molecular Dynamics (MD), and combine RATTLE algorithm, Velet neighbor lists algorithm
Deng progress molecular dynamics simulation.Spatial coordinate location and speed are all continuous in the method, so having traditional algorithm
No stability, the difference of the economics analysis and numerical simulation that are obtained by MPC method usually not more than 1%.This method
The characteristics of be sensitivity by active nano substance and inactive nano substance to solution particle certain specific in system
Difference, as the flow process of solution particle in system will successfully come out the screening bioactive compounds of solution particle-sensitive.
The method of the present invention not only can effectively screen active nano substance, but also be adapted to carry out similar in physical property
The calculating of substance separation can also provide direct theoretical direction, the in addition implementation of this method to the directed transport of active material
A large amount of experimental material is not needed, has the advantages that low cost, high efficiency, calculating are accurate and free of contamination, manpower, object can be saved
Power and financial resources can effectively promote the progress of nano active substance.
Detailed description of the invention
Fig. 1 is specific investigative technique route flow chart；
Fig. 2 is system initial state simulation drawing；
Fig. 3 is active nano glueballs screening process figure in system；
Fig. 4 is a certain moment chemical wave waveform (two kinds of solution particle distribution schematic diagrames of A/B in system)；
Fig. 5 is the distance between active nano substance and wave crest with chemical reaction coefficient variation；
Fig. 6 is that the distance between inactive nano substance and wave crest change over time.
Specific embodiment
With reference to the accompanying drawings of the specification, technical solution of the present invention is described further.
Calculating simulation software used by the method for the present invention includes that Fortran software is used to calculate nano-substance and solution grain
Interaction between son, and realize reaching in turn through chemical wave screening active substances from driving process for active nano substance
Purpose.The data exported in Fortran software are handled by MATLAB and VMD software, it can by the evolutionary process realization of system
Depending on the effect changed.Fortran software also has the function of powerful calculating data, can be used to further analysis and handle institute's total
It is drawn according to data such as position, speed, the distance of acquisition nanometer glueballs and solution particle in evolutionary process, then by Origin
Figure, can effectively compare the difference between analog result and economics analysis.It is main that active nano substance is screened by chemical wave
Include the following steps, as shown in Figure 1:
(1) model is constructed
Each section model foundation is as follows in system:
1) solution particle:
Only have " point " shape particle of quality to simulate solution particle with no size, then by carrying out difference to it
Label distinguish A, two class solution particle of B.Collision between particle is simulated by MPC method, and moving has been simulated by MD
At, in this way by MPC, the use of MD just establishes one by colliding movement again to the non-with thermal fluctuation of collision
Homogeneous solution particIe system.
2) nanometer glueballs:
The nanometer glueballs C ball for having activation property and another nanometer glueballs N ball for not having activation property are placed in system
In system.Active nano glueballs C ball there is catalytic action A+C → P+C to turn fuel droplets A the solution particle A particle in system
Product particles P is turned to, inactive nano glueballs N ball without catalytic action, does not have the solution particle in system around it
New particle generates.It is interacted between nanometer glueballs and solution particle by LJ gesture.
3) foundation of chemical wave:
It can be chemically reacted between two kinds of solution particles A and B(k2The reaction coefficient of chemical wave)
It passes through RMPC simulated implementation, it may be assumed that in systems in each unit volume, as long as there are two A particle and a beta particles, so that it may
Three A particles are generated to react.In this way, being put into A particle in the direction system x left area, other positions right area is put
Enter beta particle, with the beginning of model evolution, between particle A and B in mutual diffusion process, in the certain grid of system just
The reaction condition (there are two A particle and a beta particles in grid) of chemical reaction can be met, and then reacted.Pass through as a result,
Reaction beta particle gradates just will form the chemical wave propagated along x square for A particle in the entire system.
4) nanometer glueballs kinetic property
As chemical reaction forward position elapses from left to right along the x-axis of system, when chemical reaction forward position encounters active nano
When glueballs, due to active nano glueballs two sides A particle distribution asymmetry, P can be thus generated around active nano glueballs
The concentration gradient field of son, the P particle on the left of active nano glueballs are more than right side, and active nano glueballs just will receive along x-axis just
To external force.The viscosity resistance for needing to overcome the solution particle in system during the motion is pushed away when along x-axis is positive
When power is greater than viscosity resistance, active nano glueballs will be along x-axis forward motion.Since inactive nano glueballs is in system
Two kinds of solution particles do not drive the power of its directed movement to generate without catalytic action, therefore only do Brownian movement.Activity is received
Rice glue club is with the moving movement in chemical reaction forward position, and with the evolution of time, active nano glueballs will be screened out.
For more succinct convenient calculating data, nondimensionalization is carried out to parameter, uses periodic boundary in y-direction
Condition, chemical wave are propagated along the direction x, are the original state of system as shown in Figure 2, and the size of system is 200*40*20, setting
System temperature: kBT=0.2, the identical cubic lattice of size is divided the system into, 9~10 solution particles are put into each grid.
It is put into solution particle at random in systems first, initial time is put into A particle in the region of abscissa x≤5, in x
> 5 position is put into beta particle, solution mass particle: MsIt is chemically reacted between=1.0, A particle and beta particle,It, in systems will shape in this way as the beta particle in the generating system of reaction can be gradually transformed into A particle
At the chemical wave propagated along positive direction of the x-axis, the interface of A particle and beta particle forms chemical reaction forward position (chemical wave wave crest),
Chemically reacting on the left of forward position is A particle, and right side is beta particle.Active nano glueballs (C is added at random in the region of system x < 100
Ball) (there is catalytic action to solution particle A) and inactive nano glueballs (N ball) (not having catalytic action to solution particle A),
The radius R of C ball and N ballC=RN=1.5~2.8, molecular dynamics time step: tMD=0.01, MPC time step: tMPC=
0.5, potential parameter is acted between different particles are as follows: εNA=εNB=0.1, εCA=εCB=0.1, εPC=5.0, εNC=5.0, nanometre glue
Operational factors between ball and two, the direction system z plane face: εwCoefficient k is chemically reacted between=5.0, A, B solution particle2=
0.000004~0.000009.As shown in Fig. 3 (t=0), grey ball represents active nano glueballs, to the solution particle A ratio in system
More sensitive, to it with catalytic action A+C → P+C, black ball expression inactive nano glueballs is to two kinds of solution particles in system
Without catalytic action.
Screening process: the screening process figure of active nano glueballs as shown in Figure 3 uses MPC method mould during the motion
The motion process of interaction between quasi- solution particle, nanometer glueballs is simulated using MD method, nanoparticle and solution
Interaction potential between particle is the L-J gesture of 6-12.It is elapsed in systems with chemical wave along positive direction of the x-axis, works as chemistry
When reaction front encounters active nano glueballs, to solution particle A catalytic action occurs for active nano glueballs: A+C → P+C is by fuel
Particle A is converted into product particles P, not due to active nano glueballs two sides solution particle A distribution of the place at chemical reaction forward position
Symmetrically, the P particle in this way around active nano glueballs will generate concentration gradient field, and the P particle on the nanometer glueballs left side is more than
Thus the right can generate the active force along x-axis forward direction to active nano glueballs, need to overcome from system during the motion
The viscosity resistance of middle solution particle pushes it along x when the motive force along x-axis forward direction is greater than the viscosity resistance in motion process
The movement of axis positive direction.Due to not chemically reacting between inactive nano glueballs and solution particle, its orientation fortune is not driven
Brownian movement is only done in dynamic power generation, will not be advanced with the passage of chemical wave, therefore with temporal evolution active nano glueballs
It will be with chemical reaction forward position to travel forward together, chemical wave can successfully separate two kinds of nanometer glueballs, and activity is received
Rice glue ball will be screened out, such as Fig. 3 (t=20000).
(2) data of nanometer glueballs and solution particle flow process, and benefit calculating simulation: are calculated by Fortran software
It is drawn with Origin, obtains distance (dynamic equilibrium) of the nanoparticle to advance with chemical wave passage in chemical wave wavefront, tool
Steps are as follows for body:
A. primary condition is set, comprising: size, the temperature of system；Size, the quality of nanometer glueballs；L-J potential energy ginseng
Number；Chemically react the parameters such as the reaction coefficient in forward position；
B. the position for calculating chemical wave and nanometer glueballs, shown in the position of nanometer glueballs such as formula (1):
Wherein: xtIndicate nanometer glueballs in the position of t moment, vtIndicate speed of the nanometer glueballs in t moment, Ft(x)
Indicate nanometer glueballs in the stress of t moment.
Chemical wave waveform in system is as shown in figure 4, wave crest is the interface of two kinds of particle A/B.Divide the system into a system
There are a corresponding number i=0-399 in the narrowband of column, narrowband width strip=0.5, each narrowband, as the narrowband in Fig. 4 is
At where wave crest, the difference of two kinds of the narrowband particle where wave crest is minimum, and the A population of each narrowband is recorded in each step
TDIVIDA (i), beta particle number TDIVIDB (i), the narrowband where wave crest meet | TDIVIDA (i)-TDIVIDB (i) | < 50, then
The position of wave crest is as follows:
xcrest=(icrest+0.5)·strip (2)
Wherein: xcrestIndicate the position of chemical wave wave crest, icrestFor the narrowband number where wave crest.
C. calculate the speed of the interaction stress and nanometer glueballs between various particles, nanometer glueballs and solution particle it
Between interaction potential-Lennard-Jones gesture:
Interaction force between nanometer glueballs and solution particle is as follows:
Wherein: α indicates nanometer glueballs, and S indicates solution particle, r indicate between nanometer glueballs and solution particle it is practical away from
From Δ x indicates nanometer glueballs and the relative distance of solution particle in the x direction, σαIndicate the truncation radius of nanometer glueballs α, εαS
Indicate nanometer glueballs α to the effect gesture depth of solution particle S.
The speed of nanometer glueballs:
Wherein: vtNanometer glueballs is indicated in the speed of t moment, m indicates the quality of nanometer glueballs.
(3) data are analyzed: further calculating data using Fortran software, the data such as processing speed, position obtain nanometer
The relative position of substance and chemical wave during passage, can further analytical chemistry wave screening active nano substance mistake
Journey.Nano-substance is calculated by Fortran software and chemically reacts relative position of forward position during Temporal Evolution, nanometer
The relative position of glueballs and chemical wave wave crest is positive explanation in wavefront, and the relative position explanation that is negative lags behind chemical wave.
Active nano glueballs can advance with the passage of chemical wave, active nano glueballs as shown in Figure 5 and chemical wave wave
Relative distance (dynamic balance state) between peak reduces with the increase of chemical reaction coefficient.Active nano glueballs and chemistry
Relative distance between wave wave crest:
Δxt=xt-xcrest (6)
Wherein: xtIndicate the position of nanometer glueballs, xcrestIndicate the position of chemical wave wave crest.
The relative position Temporal Evolution between inactive nano glueballs and chemical wave wave crest is indicated as shown in Figure 6, from figure
In it can be seen that in certain time period inactive nano glueballs be in front of chemical wave wave crest, do Blang's fortune in systems
It is dynamic, as at a time relative distance is 0 for the passage of chemical wave, since inactive nano glueballs does not have in chemical reaction forward position
Have to form the concentration gradient field of P particle, so inactive nano glueballs will not advance with the passage of chemical wave, will lag behind
Chemical wave wave crest.
(4) result is refined
It can be seen that chemical wave can successfully sieve active nano glueballs by theory analysis, data processing, drawing etc.
It elects, the data such as position, speed for having obtained can use MATLAB, VMD drawing and show experimental result, can be with
Intuitively observe the selection result of nanometer glueballs.Active nano glueballs and inactive nano glueballs are distinguished, the invention is not
The screening of nano-substance only may be implemented, the directed transport of active nano substance can also be carried out, delivered.
The above be declarative procedure of the invention, it is all be familiar with person skilled in the relevant art to specifications attached drawing and
Step described above can swimmingly implement the present invention；But all those skilled in the art are not departing from this hair
In the scheme of bright technical solution, a little change, modification are made using above scheme and develops equivalent variations, is of the invention etc.
Imitate case study on implementation.Meanwhile all technology implementing procedures according to the present invention including technical principle during the experiment to this
Invention carries out change, modification and the differentiation etc. of equivalent variations, belongs to the protection scope of technical solution of the present invention.
Claims (8)
1. a kind of analogy method of chemical wave screening active nano substance, it is characterised in that include the next steps:
(1) model: model solution particle, nanometer glueballs, the foundation of chemical wave and the nanometer glueballs kinetic property is constructed；
(2) calculating simulation: the data of nanometer glueballs and solution particle flow process are calculated, the collision between particle is by MPC method
It is simulated, and moving is to be simulated to complete by MD,
A. primary condition is set；
B. the position of chemical wave and nanometer glueballs is calculated；
C. the speed of the interaction stress and nanometer glueballs between various particles is calculated；
(3) data are analyzed: active nano glueballs can advance with the passage of chemical wave, analyze active nano glueballs and chemical wave
The variation tendency that relative distance (dynamic balance state) between wave crest changes with chemical reaction coefficient, calculates active nano glue
Relative distance between ball and chemical wave wave crest.
2. a kind of analogy method of chemical wave screening active nano substance according to claim 1, it is characterised in that described
1) solution particle:
Only have " point " shape particle of quality to simulate solution particle with no size, then by carrying out different marks to it
Note distinguishes A, two class solution particle of B；One is set up by colliding movement again to the non-homogeneous solution with thermal fluctuation of collision
ParticIe system；
2) nanometer glueballs:
It will be in the nanometer glueballs C ball and another nanometer glueballs N ball imbedding system for not having activation property that there is activation property；
Active nano glueballs C ball fuel droplets A to be converted production by there is catalytic action A+C → P+C the solution particle A particle in system
Object particle P, inactive nano glueballs N ball, without catalytic action, do not have new grain to the solution particle in system around it
Son generates；It is interacted between nanometer glueballs and solution particle by LJ gesture；
3) foundation of chemical wave:
It can be chemically reacted between two kinds of solution particles A and B(k2The reaction coefficient of chemical wave) it is logical
RMPC simulated implementation is crossed, left area is put into A particle in the direction system x, and other positions right area is put into beta particle, with mould
The beginning that type develops, between particle A and B in mutual diffusion process, will meet chemical reaction in the certain grid of system
Reaction condition, and then react, gradated by reacting beta particle as A particle, just will form one in the entire system
The chemical wave propagated along x square；
4) nanometer glueballs kinetic property
As chemical reaction forward position elapses from left to right along the x-axis of system, when chemical reaction forward position encounters active nano glueballs
When, due to active nano glueballs two sides A particle distribution asymmetry, P particle can be thus generated around active nano glueballs
Concentration gradient field, the P particle on the left of active nano glueballs are more than right side, and active nano glueballs just will receive positive along x-axis
External force needs to overcome during the motion the viscosity resistance of the solution particle in system, when the thrust along x-axis forward direction is big
When viscosity resistance, active nano glueballs will be along x-axis forward motion, since inactive nano glueballs is to two kinds in system
Solution particle does not drive the power of its directed movement to generate without catalytic action, therefore only does Brownian movement；Active nano glue
Club is with the moving movement in chemical reaction forward position, and with the evolution of time, active nano glueballs will be screened out.
3. a kind of analogy method of chemical wave screening active nano substance according to claim 2, it is characterised in that described
Nanometer glueballs position such as formula (1) shown in:
Wherein: xtIndicate nanometer glueballs in the position of t moment, vtIndicate speed of the nanometer glueballs in t moment, Ft(x) it indicates
Stress of the nanometer glueballs in t moment；
Wave crest is the interface of two kinds of particle A/B, divides the system into a series of narrowband, narrowband width strip=0.5, each
There is a corresponding number i=0-399 in narrowband, and the difference of two kinds of the narrowband particle where wave crest is minimum, records in each step
The A population TDIVIDA (i) of each narrowband, beta particle number TDIVIDB (i), the narrowband where wave crest meet | TDIVIDA (i)-
TDIVIDB (i) | < 50, then the position of wave crest is as follows:
xcrest=(icrest+0.5)·strip (2)
Wherein: xcrestIndicate the position of chemical wave wave crest, icrestFor the narrowband number where wave crest.
4. a kind of analogy method of chemical wave screening active nano substance according to claim 2, it is characterised in that described
Nanometer glueballs and solution particle between interaction potential-Lennard-Jones gesture:
Interaction force between nanometer glueballs and solution particle is as follows:
Wherein: α indicates that nanometer glueballs, S indicate that solution particle, r indicate the actual range between nanometer glueballs and solution particle, Δ
At a distance from x indicates nanometer glueballs and solution particle in the x direction, σαIndicate the truncation radius of nanometer glueballs α, εαSIndicate nanometre glue
Effect gesture depth of the ball α to solution particle S, the speed of nanometer glueballs:
Wherein: vtNanometer glueballs is indicated in the speed of t moment, m indicates the quality of nanometer glueballs.
5. a kind of analogy method of chemical wave screening active nano substance according to claim 2, it is characterised in that described
Active nano glueballs and chemical wave wave crest between relative distance:
Δxt=xt-xcrest (6)
Wherein: xtIndicate the position of nanometer glueballs, xcrestIndicate the position of chemical wave wave crest.
6. a kind of analogy method of chemical wave screening active nano substance according to claim 1, it is characterised in that described
The step of (2) in initial parameter, comprising: size, the temperature of system；Size, the quality of nanometer glueballs；L-J potential energy parameter；
Chemically react the parameters such as the reaction coefficient in forward position.
7. a kind of analogy method of chemical wave screening active nano substance according to claim 1, it is characterised in that in the side y
Periodic boundary condition is used upwards, and chemical wave is propagated along the direction x.
8. a kind of analogy method of chemical wave screening active nano substance according to claim 1, it is characterised in that described
Method further include step (4): the data such as position, speed that step (2) and step (3) have been obtained by draw in the way of
Experimental result is shown, intuitively observes the selection result of nanometer glueballs.
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| CN117012292A (en) * | 2023-08-03 | 2023-11-07 | 盐城师范学院 | Research simulation method and system for tree-shaped molecular structure in self-driven particle bath |
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| CN117012292B (en) * | 2023-08-03 | 2024-02-09 | 盐城师范学院 | Research simulation method and system for tree-shaped molecular structure in self-driven particle bath |
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