CN110059427B - Self-driven micro-nano motor transportation system, transportation method and simulation method - Google Patents
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Abstract
The invention discloses a novel self-driven micro-nano motor transportation system, a transportation method and a simulation method, and belongs to the field of self-driven micro-nano motors. The transportation system comprises an initial chamber, a channel, a collection point and various particles, wherein the particles comprise solution particles A, fuel particles B, product particles P and a micro-nano motor. The simulation method comprises the following steps: constructing a physical model of a transportation system; determining initial state parameters including temperature, mass, size, and initial positions of all particles; calculating and updating the position and the speed of the solution particles of the next time step; calculating the stress of the dimer motor, and calculating the current position and speed of the dimer motor through a Verlet algorithm; updating and outputting the current position, speed and stress data of the dimer motor; and returning to the third step to simulate the next time step until the simulation is finished. The invention reduces the complexity of operation and has little influence on the original environment; the design of a transport channel of active particles is simplified, and the transport efficiency is improved; the design is more environment-friendly.
Description
Technical Field
The invention belongs to the field of self-driven micro-nano motors, and relates to a self-driven micro-nano motor transportation system, a transportation method and a simulation method, which are used for transporting macromolecules such as targeted drugs, proteins and the like.
Background
At present, a large number of active biological macromolecules exist in nature, and energy in the environment is absorbed and converted into kinetic energy to obtain movement. Scientists have combined active biomacromolecules to synthesize artificial nanomotors. The earliest nanomotors driven by chemical reactions were proposed by Whitesides et al, where a disc-shaped nanomotor containing a catalytic component Pt was used in H 2 O 2 In the system of (1), H 2 O 2 Under the catalysis of Pt, oxygen bubbles can be produced to push the disc to move. There are also nanotube motors where gas is collected inside a micro-tube motor and exhausted from one end, driven as either bubble driven or diffusion electrophoresis.
The formation of self-organization and plaques leads to the appearance of a variety of biological structures in living systems. The bacteria's array movement generates a subtle pattern of spots including flow patterns, swarms, and abnormal density fluctuations. Some types of particles show a reaction of predation behaviour to photochemical effects. The particles in an aqueous medium exhibit a transition between "repulsive dispersion" and "agglomeration" triggered by a change in chemical equilibrium or response to uv light. In these systems, the catalytic reactions occurring at the particle surface generate gradient fields, such as electrical, thermal and concentration fields, which can generally lead to autophoretic mechanisms and sudden collective behavior, thereby enabling the guidance of the kinetic behavior of the particles.
Researchers can research potential application of micro-nano motors driven by fuel reaction after designing the micro-nano motors, and dimer motors can be used for drug delivery, motion-based biosensing, nanoparticle assembly, environmental remediation and the like. The Daniela a.wilson topic group, professor nanniella university in terms of drug delivery, through research, can deliver drugs to designated cancer cells using a polymer nanomotor. They similarly assembled PEG-PCL and PEG-PS to load the anticancer drug doxorubicin into Pt nanoparticles, which assembled into nanomotors to deliver the drug into cancer cells. Therefore, how to transport these drug-carrying motors to a designated location is one of the major points of the work.
Disclosure of Invention
Aiming at the technical problems in the prior art, the invention provides a self-driven micro-nano motor conveying system, a conveying method and a simulation method, wherein the method is based on a coarse-grained micro-dynamics method, and the method considers the coupling of multi-body hydrodynamic interaction, concentration gradient, direct potential interaction among motors and heat effect and considers the action of various influence factors on the conveying efficiency of the motors.
The utility model provides a from little nano-motor transport system of drive, includes initial cavity, passageway, collection point and wall from the left hand right side, and initial cavity left side and right side are the wall, and all particles can't all pass through the wall, have the collision effect between wall and the particle, the particle includes solution particle A, fuel particle B, product particle P and little nano-motor, is equipped with the passageway entry on the wall of initial cavity right side, and the width equals the diameter of little nano-motor simple sphere. The micro-nano motor does irregular motion in the initial chamber at the initial moment, and once the micro-nano motor moves to the channel inlet, the micro-nano motor is captured by the channel and then performs self-driven motion on the soft channel until the micro-nano motor reaches the destination and is collected. In this way, the active drug carrier can be directed for delivery to a designated area of cancer cells.
Further, the channel can convert the solution particles A into fuel particles B, the micro-nano motor is a spherical dimer motor and comprises an active ball C and an inactive ball N, the active ball C and the inactive ball N are connected through a hard rod, the active ball C only has a catalytic effect on the fuel particles B, the inactive ball N does not have a catalytic effect on the A/B solution particles, and the interaction force between the dimer motor and other particles is calculated through L-J Jones potential; the B particle can react after meeting the active sphere C: b + C → P + C, generating product particles P, thus forming a concentration field of P particles taking the active sphere C as the center around the active sphere C, wherein the interaction potential between the P particles and the inactive sphere N is smaller than that between the A/B two solution particles and the inactive sphere N, thus generating a driving force for directing the inactive sphere N to the active sphere C along the inactive sphere N and pushing the dimer motor to move; when the P particles are switched back to a or B particles after moving away from the dimer motor, the switching back of the P particles to a or B particles depends on where the P particles are located at the time of switching.
A self-driven micro-nano motor transportation method is characterized in that a transportation system is used for transportation, the transportation system comprises an initial cavity, a channel, a collection point and a wall from left to right, the left side and the right side of the initial cavity are both walls, all particles cannot pass through the walls, collision action is achieved between the walls and the particles, particles are arranged in the system, the particles comprise solution particles A, fuel particles B, product particles P and a micro-nano motor, the micro-nano motor is a dimer motor and comprises active balls C and inactive balls N, the middle of the dimer motor is connected through a hard rod, a channel inlet is formed in the wall of the right side of the initial cavity, and the width of the channel inlet is equal to the diameter of a single micro-nano motor ball; the transportation method comprises the following steps:
step 1: the micro-nano motor does irregular motion in the initial chamber and can be captured by the channel once the micro-nano motor moves to the channel inlet;
step 2: the channel can convert the solution particles A into fuel particles B, and the fuel particles B generate particles P under the catalytic action of the active balls C;
and 3, step 3: a concentration field of P particles taking the active ball C as a center is formed around the active ball C, and the interaction between the P particles and the inactive ball N is smaller than the interaction between the A/B two solution particles and the inactive ball N, so that a driving force pointing to the active ball C along the inactive ball N is generated for the inactive ball N to push the dimer motor to move;
and 4, step 4: the dimer motor performs self-driven movement on a soft channel until the dimer motor is collected after reaching a destination;
and 5: when the P particles are switched back to a or B particles after moving away from the dimer motor, the switching back of the P particles to a or B particles depends on where the P particles are located at the time of switching.
A simulation method of a self-driven micro-nano motor transportation system comprises the following steps:
the first step is as follows: constructing a physical model in a transportation system; comprises solution particles A, fuel particles B, product particles P and a dimer motor;
the second step is that: determining initial state parameters including temperature, mass, size, and initial positions of all particles;
the third step: calculating and updating the position and the speed of the solution particles of the next time step, and simulating the motion process of the solution particles by adopting a multi-particle collision dynamics Method (MPC) to obtain position data of all solution particles in the next step;
the fourth step: calculating the stress of the dimer motor at the moment, and calculating the current position and speed of the dimer motor through a Verlet algorithm;
the fifth step: updating and outputting the current position, speed and stress data of the dimer motor; and returning to the third step to simulate the next time step until the simulation is finished.
Further, in the above-mentioned case,the transport system in the first step is a three-dimensional system, but the dimer motor is limited to L in the Z direction z Volume in/2 plane V = L x *L y *L z The system space is divided into a plurality of sizes a 3 The same cubic lattice of (2), in which the system space is discretized, the length a of the lattice is set to 1, and A, B, P three kinds of solution particles in a "dot" -shaped particle simulation system are used; the number of solution particles is N s Mass is M s Number of dimer motors N D Radius R of active sphere C C Equal to the radius R of the non-active sphere N N (ii) a From left to right, including initial chambers, channels, collection points, and walls; the left and right sides of the initial chamber are walls through which all particles cannot pass and have collision effect with the particles, the left wall of the initial chamber is at X =0, the right wall is at X =30, the entrance of the channel is opened on the right wall, and the width is equal to the diameter of the dimer motor single ball. The dimer motor comprises an active ball C and an inactive ball N, and the two balls are connected by a hard rod; the particles B can react to generate product particles P after meeting the active ball C, and the interaction between the particles P and the inactive ball N is smaller than that between the particles A/B two solutions and the inactive ball N, so that a driving force pointing to the active ball C along the inactive ball N is generated for the inactive ball N to push the dimer motor to move; in order to improve the calculation efficiency, the system is processed by adopting periodic boundary conditions in the simulation process, and the system adopts the periodic boundary conditions in the Y direction and the Z direction.
Further, the specific method of the second step is as follows:
initially, setting initial conditions, the system temperature: k is a radical of BT =0.2, 9 to 10 solution particles are put in each cell, and the solution particle mass: m s Radius R of active sphere C and inactive sphere N =1.0 C ＝R N 1.0 to 2.0, molecular dynamics time: t is t MD =0.01, mpc time: t is t MPC =0.5, the parameters of the action potential between different particles are: epsilon NA ＝ε NB ＝5，ε CA ＝ε CB ＝0.1，ε PC ＝ε PN ＝0.1，ε NC ＝5.0，A. Reaction rate k between B solution particles 2 ＝0.000004～0.000009；
At the initial moment, sequentially and randomly placing N in the initial chamber D Radius R C ＝R N The dimer motor of (1), if there is an overlap with other dimer motors, then it is replaced; sequentially and randomly placing N in the whole system s Mass is M s If the solution particles A are placed in a wall or a dimer motor and then replaced, each particle i has a different continuous bit vector
And continuous velocity
And recording the position, the speed, the stress and other data of all the particles.
Further, the specific method of the third step is as follows: within a discrete time interval Δ t, the change in position and velocity is accomplished by two steps of interaction: flow → collision → flow. -; after the initial position and the initial velocity of the solution particles are obtained, the solution particles collide and flow in the first delta t time. In the collision phase, all solution particles in the same grid are collided in the MPC algorithm, and after collision, the speed of the particles meets the random rotation rule (SRD); in the flow process, the particles satisfy the classic newtonian equation of motion; the amount of change of each bit vector is determined by the velocity, and at time t + Δ t, the new bit vector of the particle is:
further, the fourth step is specifically as follows:
the interaction forces between the dimer motor and other particles (L-J Jones potential) are as follows:
wherein: alpha is dimer motorS is other particle, σ α Is the cutoff radius of the alpha particle. Epsilon αS Is the action potential distance of the alpha particle to other particles S.
The interaction force between the dimer motor and other particles is calculated by equation (1), and the sum of all forces applied to each dimer motor is calculated using the current data.
Calculating the speed and the bit vector of the dimer motor by using a Verlet algorithm; the Verlet algorithm is a numerical integration method in the MD algorithm, and comprises the following specific steps:
optionally, a dimer motor i is arranged in the system, and the position vector at the time t is as follows:
the speed is as follows:
The applied external force is as follows:
(1): by the formula
The bit-vector at the time t + Deltat is obtained>
(2): according to the new bit vector
Calculating the force asserted at time t + Deltat>
(3): by the formula
The speed at the moment t + deltat is found>
(4): returning to (1), from the bit vector and velocity of t + Δ t, the bit vector and velocity of t +2 Δ t are calculated.
Further, the concrete method of the fifth step is as follows:
the dimer motor makes random movement in the initial chamber, and once the dimer motor moves to the entrance of the channel, it will be captured by the channel, and then self-driven movement is performed on this soft channel, data of the dimer motor for each time step is output, and then the movement process of the dimer motor for the next time step is calculated. If there is a dimer motor moving to the set collection point, it is considered that the dimer motor has arrived, and the number of the dimer motor and the time step at that time are recorded until the time step set by the system is reached.
Further, further processing data according to the setting of the initial parameters, realizing the evolution of the simulation process and obtaining the simulated position information of the dimer motor; by varying the area fraction of the dimer motors (varying only the number of dimer motors N) D Or a radius R C ，R N ) To calculate and analyze the percentage of the dimer motor reaching the collection point and the first cruise time of the dimer motor (i.e., the time the first dimer motor reaches the collection point); and the percentage of the dimer motor reaching the collection point and the first cruising time of the dimer motor under different conditions were plotted using origin software; and (3) according to the position, speed and other data of the dimer motor and solution particles obtained by simulation, the evolution process of the system is visualized through the drawing functions of MATLAB and VMD, and the movement process of the dimer motor is visually observed.
The present invention creates a "soft" path without the need to mold a hard path of material within the target environment to provide a soft control of the motor's motion. Compared with the prior art, the design has the following advantages:
1. the design greatly reduces the complexity of operation and has little influence on the original environment;
2. the design method simplifies the design of a transport channel of the active particles and improves the transport efficiency;
3. the design of the invention is more environment-friendly in structure.
Drawings
FIG. 1 is a system block diagram;
FIG. 2 is a block diagram of a spherical dimer motor;
FIG. 3 is a system simulation diagram of an initial state;
FIG. 4 is a diagram of a middle state system simulation;
FIG. 5 is a state-of-arrival system simulation diagram;
FIG. 6 is a graph of motor first cruise time as a function of motor area fraction (motor radius is 1, only motor number n is changed);
FIG. 7 is a graph of motor first cruise time versus percentage of motor reaching collection point as a function of motor area fraction (8 motors each, only motor radius r);
wherein: 1-an initial chamber; 2-a channel inlet; 3-a channel; 4-collection point; 5-wall.
Detailed Description
The technical scheme of the invention is further explained by combining the drawings in the specification.
A self-driven micro-nano motor transportation system is shown in figure 1 and comprises an initial chamber 1, a channel 3, a collection point 4 and a wall 5 from left to right, wherein the left side and the right side of the initial chamber 1 are both provided with the wall 5, all particles cannot pass through the wall 5, a collision effect is achieved between the wall 5 and the particles, and periodic boundary conditions are adopted in the Y direction and the Z direction of the system. The particles comprise solution particles A, fuel particles B, product particles P and a micro-nano motor, wherein the solution particles A are randomly distributed in the whole device. As shown in fig. 2, the micro-nano motor is a spherical dimer motor, and is composed of an active ball C and an inactive ball N with the same radius, the middle of the micro-nano motor is connected by a hard rod, the active ball C only has a catalytic action on fuel particles B, the inactive ball N has no catalytic action on two solution particles of a/B, the dimer motor does irregular movement in an initial chamber 1, a channel inlet 2 is arranged on a wall 5 on the right side of the initial chamber 1, and the width of the dimer motor is equal to the diameter of a single dimer motor ball. The invention relates to a channel capable of transporting a dimer motor, such as a light channel, solution particles A in the channel 3 can be converted into fuel particles B by a photocatalytic reaction, and after leaving the light channel, the solution particles A can be recovered into the solution particles A again after a period of time as long as the dimer motor is not around. Since the channel 3 is able to convert the solution particles a into fuel particles B, the channel 3 will fill with fuel particles B after some time. The reaction occurs when the B particles encounter the active sphere C: b + C → P + C, the active sphere C catalyzes the reaction of the fuel particle B to generate a product particle P, thus a concentration field of the P particle taking the active sphere C as the center is formed around the active sphere C, the interaction between the P particle and the inactive sphere N is smaller than the interaction between the A/B two solution particles and the inactive sphere N, therefore, a driving force pointing to the active sphere C along the inactive sphere N is generated on the inactive sphere N, the dimer motor is pushed to move, the P particle is converted back to the A or B particle after being far away from the dimer motor, and the P particle is converted back to the A particle or the B particle depending on the position of the P particle when the P particle is converted. Once the dimer motor moves to channel entrance 2 it will be captured by channel 3 and then self-driven on this soft channel until it reaches collection point 4 where it is collected. The self-driven micro-nano motor transportation system can be used for completing the transportation of the micro-nano motor, and the active drug carrier can be guided and transported to a cancer cell area in such a way.
A self-driven micro-nano motor transportation method utilizes the transportation system to transport, and comprises the following steps:
step 1: the micro-nano motor does irregular motion in the initial chamber 1, and once the micro-nano motor moves to the channel inlet 2, the micro-nano motor is captured by the channel 3;
step 2: the channel 3 can convert the solution particles A into fuel particles B, and the fuel particles B generate particles P under the catalysis of the active balls C;
and step 3: a concentration field of P particles taking the active ball C as a center is formed around the active ball C, and the interaction between the P particles and the inactive ball N is smaller than the interaction between the A/B two solution particles and the inactive ball N, so that a driving force pointing to the active ball C along the inactive ball N is generated for the inactive ball N to push the dimer motor to move;
and 4, step 4: the dimer motor performs self-driven movement on the soft channel 3 until the dimer motor is collected after reaching the destination;
and 5: when the P particles are far away from the dimer motor they switch back to A or B particles depending on where the P particles switch.
The invention adopts the following technical scheme:
the first step is as follows: constructing a physical model in the channel system;
the invention relates to a three-dimensional conveying system, but limits a dimer motor to L direction z In the/2 plane, at a volume of V = L x *L y *L z In a system in which the system space is divided into a plurality of sizes a 3 The system space is discretized and the length a of the grid is set to 1. The device comprises an initial chamber 1, a channel 3, a collection point 4 and walls 5 from left to right, wherein the left side and the right side of the initial chamber 1 are both the walls 5, all particles cannot pass through the walls 5, the walls 5 and the particles have a collision effect, and a channel inlet 2 is formed in the wall 5 on the right side. Once the dimer motor has moved to channel inlet 2 it will be captured by channel 3 and then self-driven on this soft channel until it reaches collection point 4 to be collected. Periodic boundary conditions are used in the Y and Z directions of the system. Adopting A, B, P three kinds of solution particles in a point-shaped particle simulation system; the number of solution particles is N s Mass is M s Number of dimer motors N D Radius R of active sphere C C Equal to the radius R of the non-active sphere N N 。
For more concise and convenient calculation of data, parameters are dimensionless, as shown in FIG. 2, which is a structural diagram of the system, and the dimension of the system is L x ＝100,L y ＝40,L z =20, the left wall of the initial chamber 1 is at X =0, the right wall is at X =30, the entrance 2 of the channel is opened on the right wall 5, and the Y-axis center of the two channels is at 1/4*L y And 3/4*L y And the width is equal to the diameter of the dimer motor single sphere.
The second step is that: determining initial state parameters (such as temperature, mass, size, initial position of all particles, etc.);
initially, initial conditions (parameters such as temperature, mass, size, and channel position) are set, parameters of the system are dimensionless, and the system temperature: k is a radical of formula BT =0.2, 9 to 10 solution particles are put in each cell, and the solution particle mass: m is a group of s Radius R of active sphere C and inactive sphere N =1.0 C ＝R N =2.0, molecular dynamics time: t is t MD =0.01, mpc time: t is t MPC =0.5, the parameters of the action potential between different particles are: epsilon NA ＝ε NB ＝5，ε CA ＝ε CB ＝0.1，ε PC ＝ε PN ＝0.1，ε NC =5.0, 2 ＝0.000004～0.000009。
at the initial moment, randomly putting N quantity into the initial chamber 1 D Are 5, the radii are R respectively C ，R N The spherical dimer motor of (1) is replaced if there is an overlap with another dimer motor. Then randomly putting N into the whole system s =100 × 40 × 20 × 10 masses M s If the solution particles A are placed in the wall 5 or the dimer motor, they are replaced. Each particle i having a different continuous bit vector
And successive speeds>
And recording the position, speed, stress and other data of all the particles.
The third step: calculating and updating the position and the speed of the solution particles of the next time step;
in the system, a multi-particle collision dynamics Method (MPC) is adopted to simulate the motion process of the solution particles, so as to obtain the position data of all the solution particles in the next step; the chemical reaction between the two solution particles in the system uses the RMPC method and the interaction between the solution particles and the spherical dimer motor is at the L-J potential. In the MPC method, at discrete timesWithin the interval Δ t, the change of position and speed is accomplished by two steps of interaction: flow → collision → flow. After the initial position and the initial velocity of the solution particles are obtained, the solution particles collide and flow in the first Δ t time. In the collision phase, all solution particles located in the same grid are collided in the MPC algorithm, and after collision, the velocity of the solution particles satisfies the random rotation rule (SRD). During flow, the solution particles satisfy the classic newtonian equation of motion. The change amount of each vector is determined by the speed, and at the time t + delta t, the new vectors of the solution particles are:
the fourth step: calculating the stress of the spherical dimer motor at the moment, and correcting the current position and speed of the spherical dimer motor through a Verlet algorithm;
the interaction forces between the dimer motor and other particles (L-J Jones potential) are as follows:
wherein: alpha is dimer motor, S is other particle, sigma α Is the cutoff radius of the alpha particles. Epsilon αS Is the action potential distance of the alpha particle to other particles S.
The interaction force between the dimer motor and other particles is calculated by equation (1), and the sum of all forces applied to each dimer motor is calculated using the current data.
The Verlet algorithm was used to calculate the velocity and bit vector for the spherical dimer motor selection. The Verlet algorithm is a numerical integration method in the MD algorithm, and comprises the following specific steps:
in the system, a spherical dimer motor i is selected, and the position vector at the time t is as follows:
the speed is as follows:
The applied external force is as follows:
(1): by the formula
Gets the bit-vector at the time t + Deltat->
(2): according to the new bit vector
Calculating the force asserted at time t + Deltat>
(3): by the formula
The speed at the moment t + deltat is found>
(4): returning to (1), from the bit vector and velocity of t + Δ t, the bit vector and velocity of t +2 Δ t are calculated.
The fifth step: updating and outputting the current position, speed and stress data of the dimer motor; returning to the third step to simulate the next time step until the simulation is finished;
the dimer motor makes random movement in the initial chamber 1, and once the dimer motor moves to the channel entrance 2, it is captured by the channel 3, and then self-driven movement is performed on this soft channel, data of the dimer motor for each time step is outputted, and then the movement process of the dimer motor for the next time step is calculated. If there is a dimer motor moving to the set collection point 4, the dimer motor is considered to have arrived, and the number of the dimer motor and the time step at that time are recorded until the system set time step is reached.
Data analysis
And further processing data by using Fortran software according to the setting of the initial parameters, realizing the evolution of the simulation process and obtaining the simulated position information of the dimer motor. By varying the area fraction of the dimer motor (varying only the number N of dimer motors) D Or radius R C ，R N ) The percentage of the dimer motor reaching the collection point and the first cruise time of the dimer motor were calculated and analyzed.
The processed data were further calculated using Fortran software and plotted using origin software to show the percentage of the dimer motor reaching the collection point and the first cruise time of the dimer motor under different conditions.
The system evolution process is visualized through the drawing functions of MATLAB and VMD according to the position, speed and other data of the dimer motor and solution particles obtained through simulation, and the movement process of the dimer motor is visually observed.
Fig. 3-5 show the initial, intermediate, and collection process of the system, i.e., the movement process of the dimer motor.
Further calculation of the data using the Fortran software, it can be seen in fig. 6 that the time to first cruise of the dimer motor decreases as the area fraction increases when the number of dimer motors changes. It can be seen from fig. 7 that the percentage of the dimer motor reaching the collection point increases with the increase in the area fraction and the first cruise time of the dimer motor decreases with the increase in the area fraction when the area fraction is changed by the radius of the dimer motor.
The influence of different factors on the dimer motor transportation process can be seen through data processing, theoretical analysis, drawing and the like. Increasing the dimer motor radius decreases the first cruise time of the dimer motor, particularly by a more pronounced amount when the dimer motor radius is smaller. The percentage of dimer motor reaching the collection point increases with the radius of the dimer motor. The dimer motor with larger radius is obviously faster in transportation process than the dimer motor with smaller radius, and the collection rate is higher, so that the system can effectively carry out directional transportation and delivery of active nano substances.
The technical scheme of the invention is described above, and the technical personnel familiar with relevant professionals can smoothly implement the invention according to the drawings of the specification and the steps; however, it will be apparent to those skilled in the art that various modifications, adaptations, and alternatives can be made without departing from the spirit and scope of the invention. Meanwhile, all changes, modifications, evolutions and the like of equivalent changes of the invention in the experimental process according to the technical implementation process of the invention including the technical principle belong to the protection scope of the technical scheme of the invention.
The above examples are only preferred embodiments of the present invention, and are not intended to limit the present invention, and various modifications and changes may be made by those skilled in the art without departing from the spirit and the principle of the present invention, and any modifications, equivalents, improvements, etc. made within the scope of the present invention should be considered as being included in the protection scope of the present invention.
Claims (9)
1. A self-driven micro-nano motor transportation system is characterized by comprising an initial chamber (1), a channel (3), a collection point (4) and walls (5) from left to right, wherein the left side and the right side of the initial chamber (1) are the walls (5), all particles cannot pass through the walls (5), collision action is realized between the walls (5) and the particles, the particles comprise solution particles A, fuel particles B, product particles P and a micro-nano motor, a channel inlet (2) is formed in the wall (5) on the right side of the initial chamber (1), and the width of the channel inlet is equal to the diameter of a single ball of the micro-nano motor; the micro-nano motor does irregular motion in the initial chamber (1), once the micro-nano motor moves to the channel inlet (2), the micro-nano motor is captured by the channel (3), and then self-driven motion is performed on the soft channel until the micro-nano motor reaches a destination and is collected;
the channel (3) can convert the solution particles A into fuel particles B, the micro-nano motor is a dimer motor and comprises an active ball C and an inactive ball N, the middle of the micro-nano motor is connected by a hard rod, the fuel particles B generate particles P under the catalysis of the active ball C, a concentration field of the P particles taking the active ball C as the center is formed around the active ball C, the interaction between the P particles and the inactive ball N is smaller than that between the A/B two solution particles and the inactive ball N, therefore, a driving force pointing to the active ball C along the inactive ball N can be generated for the inactive ball N to push the dimer motor to move, the P particles are converted back to the A or B particles after being far away from the dimer motor, and the P particles are converted back to the A or B particles depending on the position of the P particles during conversion.
2. The self-driven micro-nano motor transportation method is characterized in that a transportation system is used for transportation, the transportation system comprises an initial cavity (1), a channel (3), a collection point (4) and a wall (5) from left to right, the left side and the right side of the initial cavity (1) are both the wall (5), all particles cannot pass through the wall (5), collision effect is achieved between the wall (5) and the particles, the particles are arranged in the system and comprise solution particles A, fuel particles B, product particles P and a micro-nano motor, the micro-nano motor is a dimer motor and comprises active balls C and inactive balls N, the middle of the micro-nano motor is connected through a hard rod, a channel inlet (2) is formed in the wall (5) on the right side of the initial cavity (1), and the width of the micro-nano motor is equal to the diameter of a single ball of the micro-nano motor; the transportation method comprises the following steps:
step 1: the micro-nano motor does irregular motion in the initial chamber (1), and once the micro-nano motor moves to the channel inlet (2), the micro-nano motor is captured by the channel (3);
and 2, step: the channel (3) can convert the solution particles A into fuel particles B, and the fuel particles B generate particles P under the catalytic action of the active balls C;
and step 3: a concentration field of P particles taking the active ball C as a center is formed around the active ball C, and the interaction between the P particles and the inactive ball N is smaller than the interaction between the A/B solution particles and the inactive ball N, so that a driving force pointing to the active ball C along the inactive ball N is generated for the inactive ball N, and a dimer motor is pushed to move;
and 4, step 4: the dimer motor performs self-driven movement on the soft channel (3) until the dimer motor is collected after reaching the destination;
and 5: when the P particles are far away from the dimer motor they switch back to A or B particles depending on where the P particles switch.
3. A simulation method of a self-driven micro-nano motor transportation system is characterized in that in the system, a channel (3) can convert solution particles A into fuel particles B, the micro-nano motor is a dimer motor and comprises an active ball C and an inactive ball N, the middle of the micro-nano motor is connected by a hard rod, the fuel particles B generate particles P under the catalysis of the active ball C, a concentration field of the P particles taking the active ball C as the center is formed around the active ball C, the interaction between the P particles and the inactive ball N is smaller than that between the A/B solution particles and the inactive ball N, therefore, a driving force pointing to the active ball C along the inactive ball N is generated on the inactive ball N, the dimer motor is pushed to move, the P particles are converted back to the A or B particles after being away from the dimer motor, and the P particles are converted back to the A or B particles depending on the positions of the P particles during conversion, and the simulation method comprises the following steps:
the first step is as follows: constructing a physical model in a transportation system; comprises solution particles A, fuel particles B, product particles P and a dimer motor;
the second step is that: determining initial state parameters including temperature, mass, size, and initial positions of all particles;
the third step: calculating and updating the position and the speed of the solution particles of the next time step, and simulating the motion process of the solution particles by adopting a multi-particle collision dynamics method, namely MPC (MPC), so as to obtain the position data of all the solution particles in the next step;
the fourth step: calculating the stress of the dimer motor at the moment, and calculating the current position and speed of the dimer motor through a Verlet algorithm;
the fifth step: updating and outputting the current position, speed and stress data of the dimer motor; and returning to the third step to simulate the next time step until the simulation is finished.
4. The method of claim 3A simulation method of a self-driven micro-nano motor transportation system is characterized in that in the first step, the transportation system is a three-dimensional transportation system, but a dimer motor is limited to be L in the Z direction z Volume in/2 plane V = L x *L y *L z The system space is divided into a plurality of sizes a 3 The system space is discretized, the length a of the grid is set to be 1, and A, B, P three solution particles in a point-shaped particle simulation system are adopted, and the system comprises an initial chamber (1), a channel (3), a collection point (4) and a wall (5) from left to right; the left side and the right side of the initial chamber (1) are walls (5), all particles cannot pass through the walls and have collision effect with the particles, a channel inlet (2) is formed in the wall (5) on the right side of the initial chamber (1), and the width of the channel inlet is equal to the diameter of the dimer motor single ball; the dimer motor comprises an active ball C and an inactive ball N, and the two balls are connected by a hard rod; the particles B can react to generate product particles P after meeting the active ball C, and the interaction between the particles P and the inactive ball N is smaller than that between the particles A/B two solutions and the inactive ball N, so that a driving force pointing to the active ball C along the inactive ball N is generated for the inactive ball N to push the dimer motor to move; periodic boundary conditions are used in the Y and Z directions of the system.
5. The simulation method of the self-driven micro-nano motor transportation system according to claim 4, wherein the specific method of the second step is as follows:
spherical dimer motor, comprising an active sphere C and an inactive sphere N, connected by a rigid rod, the system temperature in said second step: k is a radical of BT =0.2, 9 to 10 solution particles were put in each cell, and the solution particle mass: m s Radius R of active sphere C and inactive sphere N =1.0 C ＝R N 1.0 to 2.0, molecular dynamics time: t is t MD =0.01, mpc time: t is t MPC =0.5, the parameters of the action potential between different particles are: epsilon NA ＝ε NB ＝0.1，ε CA ＝ε CB ＝0.1，ε PC ＝5.0，ε NC =5.0, A, B dissolvedReaction rate k between liquid particles 2 = 0.000004-0.000009, the interaction between the spherical dimer motor and the solution particles is L-J jones potential; sequentially and randomly placing N in the initial chamber (1) D Radius R C ＝R N If the dimer motor of (2) overlaps with another dimer motor, the dimer motor is replaced, and N is added s Mass is M s The solution particles A are randomly placed in turn in the whole system, and if the solution particles A are placed in a wall (5) or a dimer motor for replacement, each particle i has different continuous vectors
And successive speeds>
And recording the position, speed and stress data of all particles.
6. The simulation method of the self-driven micro-nano motor transportation system according to claim 3, wherein the concrete method of the third step is as follows: within a discrete time interval Δ t, the change in position and velocity is accomplished by two steps of interaction: flow → collision → flow. -; after the initial position and the initial speed of the particles are obtained, the particles collide and flow in the first delta t time; in the collision stage, all the particles in the same grid are collided in the MPC algorithm, and after collision, the speed of the particles meets the random rotation rule SRD; in the flow process, the particles satisfy the classic newtonian equation of motion; the amount of change of each bit vector is determined by the velocity, and at time t + Δ t, the new bit vector of the particle is:
7. the simulation method of the self-driven micro-nano motor transportation system according to claim 3, wherein the fourth step is as follows:
the interaction force between the dimer motor and other particles, i.e., the L-J jones potential, is as follows:
wherein: alpha is dimer motor, S is other particle, sigma α Is the cutoff radius of the alpha particle; epsilon αS The action potential distance of the alpha particle to other particles S;
calculating the interaction force between the dimer motor and other particles by using a formula (1), and calculating the sum of all stresses of each dimer motor by using the current data;
calculating the speed and the bit vector of the spherical dimer motor by using a Verlet algorithm; the Verlet algorithm is a numerical integration method in the MD algorithm, and comprises the following specific steps:
in the system, a spherical dimer motor i is selected, and the position vector at the time t is as follows:
the speed is as follows:
The applied external force is as follows:
(1): by the formula
The bit-vector at the time t + Deltat is obtained>
(2): according to the new bit vector
Calculating the force asserted at time t + Deltat>
(3): by the formula
The speed at the moment t + deltat is found>
(4): returning to (1), from the bit vector and velocity of t + Δ t, the bit vector and velocity of t +2 Δ t are calculated.
8. The simulation method of the self-driven micro-nano motor transportation system according to claim 3, wherein the concrete method of the fifth step is as follows:
the dimer motor makes irregular movement in the initial chamber (1), and once the dimer motor moves to the channel inlet (2), the dimer motor is captured by the channel, then self-driven movement is carried out on the soft channel, data of the dimer motor of each time step is output, and then the movement process of the dimer motor of the next time step is calculated; if there is a dimer motor moving to the set collection point (4), the dimer motor is considered to have arrived, and the number of the dimer motor and the time step at that time are recorded until the set time step of the system is reached.
9. The simulation method of the self-driven micro-nano motor transportation system according to claim 3, wherein the data is further processed according to the setting of initial parameters to realize the evolution of the simulation process and obtain the position information of the simulated dimer motor; by changing the area fraction of the dimer motor, only the number N of dimer motors was changed D Or a radius R C ，R N To calculate and analyze the percentage of the dimer motor reaching the collection point and the first cruise time of the dimer motor;
further calculating the processed data by using Fortran software, and plotting the percentage of the dimer motor reaching the collection point and the first cruising time of the dimer motor under different conditions by using origin software;
and (3) according to the position and speed data of the dimer motor and the solution particles obtained by simulation, the system evolution process is visualized through the drawing functions of MATLAB and VMD, and the movement process of the dimer motor is visually observed.
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