Proceedings of MicroNano08 MicroNano2008 June 3-5, 2008, Clear Water Bay, Kowloon, Hong Kong

MicroNano08-70257
DESIGNING AN INTELLIGENT CONTROLLER FOR A MOLECULAR VALVE
Kasra Momeni Sharif University of Technology, Department of Mechanical Engineering, Azadi St., Tehran 1458889694, IRAN. Aria Alasty Sharif University of Technology, Department of Mechanical Engineering, Azadi St., Tehran 1458889694, IRAN.

ABSTRACT: Too much effort has been done for manipulating individual atoms, using nano-manipulators and Scanning Tunneling Microscopes (STM). On the other hand, characterization and manipulation of nano-flows is of great concern. In the current work a molecular valve has been considered, which is made up of six atoms placed on the circumstance of a circle. A fuzzy controller has been designed for controlling the diameter of this molecular valve. The designed fuzzy controller used singleton fuzzifier, Mamdani inference engine, center average defuzzifier and exponential membership functions. A model based on the classical Molecular Dynamics (MD) is used for modeling the nano-system and passing the states to the fuzzy controller. Then the fuzzy controller sets the actuators positions in order to control the diameter of the molecular valve. It has been shown that the designed controller can control the radius with an appropriate accuracy. Dimensionless equations of motion are used for designing the controller; therefore the designed controller is versatile and applicable to all the cases that the interactions between actuators and molecules can be modeled by Lennard-Jones potential. Using such a controller makes the molecular valve become applicable in the real world which has great applications such as drug delivery and controlling nano-flows with single molecule accuracy.

INTRODUCTION After the Invention of Scanning Tunneling Microscope (STM) in 1981[1] , Atomic Force Microscope (AFM) in 1986 and Ultra-High Vacuum Atomic Force Microscope in 1991 [2], great effort has been applied to manipulating individual atoms. Even new devices have been developed for the specific purpose of manipulation of the atoms. Some of these devices

are micro-electromagnetic mirrors [3-5], atomic traps [6] and Nano-Tweezers [7, 8]. The possibility of precisely positioning of individual atoms and molecules on a surface by means of STM was approved by the pioneering work of Lyo [9], Stroscio [10], Beton [11] and Jung [12]. Since then, individual atom manipulation which is called lateral manipulation [13, 14] has been an interesting research topic for scientists [15-18]. STM enables us to pull or push the atoms by changing the tunneling current or the other variables. In addition, STM is able to precisely determine the position of the atoms which will be used here in order to feedback to the controller for setting the diameter of the valve. On the other hand by further improvements in different fields of Micro/Nanotechnology and manufacturing techniques, nano-fluids became the main concern of different researches from chemical and biological sensing [19], to selforganization and self-assembly [20]. There has been a lot of work done studying manipulation of nano-fluids, but in all of the previous work, the efforts were concentrated on nano-channels with constant diameter, such as carbon nanotubes [21, 22]. Although microvalves are still the subject of many recent research studies, they can only control the flow rates with the accuracy of few nano-liter per second [23-26]. In the current work, a fuzzy controller is designed for controlling the actuators in order to manipulate the diameter of a molecular valve. It will be shown that the designed fuzzy controller is able to control the diameter of the molecular valve with an acceptable accuracy. In the current work the number of actuators is less than the number of molecules in order to reduce the cost of making such a valve in real world. Therefore the number of actuators that must be controlled is less than the number of states. Despite this difficulty the controller is able to control the diameter of the molecular valve due to the fact that the system is highly nonlinear and the differential equations are coupled.

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This controller enables us to control the flow even with the accuracy of single atom which can cause great advancement in applications such as drug delivery and sensors. PROBLEM DEFINITION The molecular valve that is considered here consists of six molecules that are placed on the circumstance of a circle. Three actuators are used for controlling the positions of the molecules. All the molecules that comprise the molecular valve are the same that interact via LJ potential. It also assumed that the actuators interact with the valves molecules via the same potential as the one between the molecules constructing the valve. A schematic of the molecular valve and the actuators are represented in the Fig. 1.

FIG. 2. MODELED SYSTEM AND FUZZY CONTROLLER.

r 12 r 6 u LJ (r ) = 4

(1)

which uLJ represents the LJ potential, is the equilibrium distance between the atoms or equivalently the distance where LJ potential is minimum, and represents the depth of potential well. By defining the dimensionless variables as in Table 1, the dimensionless LJ potential would be as follows:

FIG. 1. MOLECULAR VALVE AND THE ACTUATOR.

u * (r * ) = 4 r * LJ

[(

12

r*

( )

(2)

The designed controller uses the singleton fuzzifier, Mamdani inference engine, the center average defuzzifier and exponential membership functions on the domain of inputs. The Gaussian membership functions have been distributed unevenly on the input range and widths of the membership functions are mutually different [27]. For modeling the system we used the classical molecular dynamics and Leap-Frog Velocity Verlet algorithm for integrating the governing equations numerically. Here the system states, the position of the molecules constructing the molecular valve, are obtained from the MD model and passed to the fuzzy controller. Then the fuzzy controller sets the control signal which is the relative position of the actuators with the nearest neighboring molecule of the molecular valve [28]. A schematic of the modeled system and fuzzy controller is represented in Fig. 2.

Due to the relation between the force and potential, i.e. the force is the negative of potential function derivative with respect to position coordinate, the LJ force would be as follows:
* 13 u LJ (r * ) F = = 4 12(r * ) 6(r * ) 7 * r *

(3)

SOLUTION The Lennard-Jones potential which is used here for modeling the interactions between molecules is a highly nonlinear function that has an attractive and reactive part and it is as follows:

The dimensionless LJ force versus dimensionless inter-atomic distance is shown in Fig. 3. As it can be seen the force magnitude will decrease rapidly by increasing the distance r*. Here in order to simplify the calculations and increasing the simulation speed, a cut-off radius twice the equilibrium distance r* has been considered. It has been assumed that the LJ potential vanishes at distances longer than the cut-off radius. We will define three fuzzy rules for the system of concern as follows: IF r* < r*ds THEN Pull the Atoms IF r* = r*ds THEN Zero Force IF r* > r*ds THEN Push the Atoms

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Due to the fuzzy controller and system model previously defined, it is easy to show that the controller output can be described due to Eq. (4). The parameters used in Eq. (4) are described in the Table 2.

M n

ro* ri*l

r =
* o

r e
l l =1

*l l ri r il

(4)

e
l =1 i =1

i =1 *l l ri r n il

r l

2

il

Total number of fuzzy rules Number of fuzzy membership functions defined on the input range Controller output which is the non-dimensional relative distance between the actuator and nearest molecule in molecular valve Input to the fuzzy controller in l-th fuzzy law which is non-dimensional distance between the actuator and nearest molecule in molecular valve Center of fuzzy membership function for the l-th fuzzy rule Width of i-th membership function in the l-th fuzzy rule

TABLE 2. FUZZY CONTROLLER PARAMETER DEFINITION

FIG. 3. DIMENSIONLESS LJ FORCE VERSUS DIMENSIONLESS INTER-ATOMIC DISTANCE.

FIG. 4. INPUT-OUTPUT DIAGRAM OF THE FUZZY CONTROLLER.

r* = r F = F
*

Relative distance Force LJ-Potential

* u LJ = u LJ

v* = v m

t * = t m

Velocity Time Step Acceleration

a * = a m

TABLE 1. DEFINITION OF DIMENSIONLESS PARAMETERS

The input-output diagram of the fuzzy controller has been shown in Fig. 4. Here it should be noted that there is a maximum diameter for the molecular valve at which the molecules are uniformly distributed on the circumference of the circle with mutual distances equal to the cut-off radius. If the distance between the neighboring atoms which are placed on the circumference of the circle exceeds the cut-off radius, then there would be no interaction between them and the structure of molecular valve will collapse. It is also assumed that there is an effective range for the distance between the molecules and actuators. The maximum of that range is considered here as the distance of the

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inflection point of LJ force-relative distance diagram, and the minimum of that range is where the reactive force has the magnitude twice as the magnitude of the maximum attractive force. Due to the above definition, the input range is approximately equal to [1.09, 1.14]. To make the defined fuzzy sets complete, we have considered that the two extreme fuzzy sets are semi-Gaussian; i.e. its membership value beyond 1.14 is equal to membership value of 1.14 and below 1.09 it is equal to the membership value of 1.09. For each atom a neighboring list has been defined in order to reduce the amount of calculation. This neighboring list will be updated after a certain number of integration steps during the molecular dynamics simulation. In the current work the neighboring list will be updated after five integration steps. It also assumed that the actuators have a lower response time than the molecules. In order to take this assumption into account during the simulation, we assumed that the actuators react when the neighboring list will be updated. In the current work this means that the actuator responds fives times slower than the molecules of the valve. The dimensionless governing equations that are used in the molecular dynamics for modeling the system are actually based on the rigid body dynamics. These are differential equations that must be integrated numerically in order to obtain the states of the system. Here we used the Leap-Frog Velocity Verlet numerical integration method with the following equations:

molecule, position of one of the actuators and position of the corresponding actuated molecule have been represented in Figs. 5-9.

FIG. 5. MINIMUM VALVE RADIUS VERSUS INTEGRATION STEPS.

1 r * (t * + t * ) = r * (t * ) + v * (t * ) dt * + a * (t * )(dt * ) 2 2

(5) (6)

v * (t * + dt * ) = v * (t * ) +

1 * * dt a + a * (t * + dt * ) 2

In the Eq. (5)-(6), the dimensionless acceleration, a*, is calculated from the LJ force that is a function of the relative distance between atoms followed by using the Newtons second law. The membership functions that are defined on the input domain are distributed unevenly. Centers of membership functions are chosen such that the LJ force changes equally, between two consequent pairs of membership functions centers. For finding the centers of the membership functions that satisfy this condition we used Maple 9.5. Twenty-one center points has been found and the width of each exponential function set to the distance between two consequent centers, in order to assure the completeness of membership functions The problem has been solved for 8500 total integration steps which are of 5fs length. The desired dimensionless radius is set to 1.1. The neighboring list updates and actuators act after 5 integration steps. The minimum and mean valve radius, relative position of one actuator and its nearest valve

FIG. 6. MEAN VALVE RADIUS VERSUS INTEGRATION STEPS.

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FIG. 7. RELATIVE DISTANCE BETWEEN ACTUATOR AND ACTUATED VERSUS INTEGRATION STEPS (THE CONTROLLER OUTPUT).

FIG. 9. ACTUATED VALVE MOLECULE POSITION VERSUS INTEGRATION STEPS.

As it can be seen in Fig. 6, the mean radius of the valve oscillates between a maximum and minimum but its maximum reduce exponentially and converges to a fixed value which is 1.08. This shows 0.03 deviations from the desired value. This deviation can be reduced by means of introducing more fuzzy sets especially for the attraction part of the interacting force. So we can conclude, despite the fact that the designed fuzzy controller may not be able to put the actuated atoms exactly in the desired places, due to its inherited fuzziness, but it can obtain the desired radius with in an acceptable accuracy. Although the controllers output was the relative position between the actuators and the nearest molecule of the valve but due to the relation between the relative position, absolute position and the physical signal that must feed to the actuator, such as electric voltage, the designed controller can be modified easily to provide the desired physical output. CONCLUSION Here it has been shown that the designed fuzzy controller is able to effectively control the diameter of the valve with an acceptable accuracy even if it may not be able to put the center of atoms on desired positions exactly. The designed controller is versatile and can be used in different system types for which the interactions can be modeled by LJ potential. This is due to the fact that we used dimensionless equations of motion for modeling the system. This controller can be used in different applications in various fields of Nanotechnology, such as nano-channels, nano-flow control, drug-delivery and so on.

FIG. 8. ACTUATOR POSITION VERSUS INTEGRATION STEPS.

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