NanoDesign: Concepts and Software for a Nanotechnology Based on Functionalized Fullerenes

Al Globus, MRJ, Inc. at NASA Ames Research Center and Richard Jaffe, NASA Ames Research Center.

Organization

Introduction

Eric Drexler [Drexler 92a] has proposed a hypothetical nanotechnology based on diamond and there is informed speculation that this technology could have tremendous aerospace applications [Globus 96b]. Unfortunately, no one knows how to build diamonoid components in the laboratory. To gain the benefits of nanotechnology, a more accessible chemical basis is needed. We have chosen to investigate fullerene nanotechnology and develop software to support this work. Software development is at a very early stage. This paper is a status report, not an exposition of finished work.

Fullerene Nanotechnology

A nanotechnology based on fullerenes has been suggested by others. C60 and other cage-like fullerenes provide points, carbon nanotubes provide lines, and these can -- in principle -- be combined to create three dimensional objects. Since fullerenes can be functionalized by a wide variety of molecular fragments [Dresselhaus 96], a wide array of objects with many properties may be created. One measure of the accessibility of fullerenes is the number of patents that have been issued. Another is this email advertisement I received in September 1996 selling fullerenes by the gram.

The first systems we have investigated are various gears built out of single walled carbon nanotubes with o-benzyne groups attached to form the teeth. [Thess 96] has demonstrated a 70% yield in carbon nanotube production so the tube should be synthetically accessible, although [Thess 96] generated (10,10) tubes whereas most of our simulations use (14,0) tubes. [Hoke 92] has shown that benzyne reacts with C60 to form a 1-2 bond between six membered rings and quantum calculations [Jaffe 96a] suggest that a similar reaction should take place on carbon nanotubes, although 1-4 bonds are slightly preferred. Adding aromatic rings to the tube should give us relatively stiff molecular gear teeth, and this has proved to be the case [Han 96].

NAS
A typical gear configuration.

Using the NanoDesign design and simulation software described below, [Han 96] has shown that -- assuming you believe the force field -- a number of gear and gear/shaft systems will function mechanically in a vacuum. These simulations used a software thermostat and motor, but there is reason to believe that physical implications of these functions can be provided. Preliminary simulations suggest that cooling is possible using an inert atmosphere. Experimental evidence (Sunny Bains reports in Science , volume 273, 5 July 1996, p. 36 on upcoming papers) and simulation [Tuzun 95] suggest that lasers may be used to rotate the gears. The tube is functionalizing with positive and negative charges in appropriate locations and the lasers are used to create a rotating electric field.

Design Software

The simple molecular machines simulated so far can be easily designed and modeled using ad hoc software and molecule development. However, to design complex systems such as the molecular assembler/replicators envisioned by the NASA Ames Computational Molecular Nanotechnology Project [Globus 96b], a more sophisticated software architecture will be needed. The current NanoDesign software architecture is a set of c++ classes with a tcl front end for interactive molecular gear design. Simulation is via a parallelized FORTRAN program which reads files produced by the design system. We envision a future architecture centered around an object oriented database of molecular machine components and systems with distributed access via CORBA from a user interface based on a WWW universal client.

Current Software Architecture


Current NanoDesign software architecture.

The current system consists of a parallelized FORTRAN program to simulate hydrocarbon systems. Supramolecular conformations come from xyz files (the force field does not require a bond network in the input) produced by a c++ and tcl program using the tcl_c++ interface generator. The software also creates FORTRAN files with indices into an array of atoms indicating where each component (e.g., gear teeth) begins and ends. The user creates tcl files with tcl functions to create and modify c++ objects. For example, this tcl fragment creates a buckytube: 

    # create a buckytube
    set tube [aBuckytube]
    # it will be 14,0 tube
    $tube setRingCircumference 14
    # make it 21 rings long
    $tube setRingLength 21
    # set the FORTRAN variable name for the tube
    $tube setVariableName "tube"
    # tell c++ to create the tube
    $tube build

    # write the confirmation into a file
    $tube writeXyz "tube.xyz"
    # write the FORTRAN declarations and index assignments into a file
    $tube writeFORTRANVariables "tube.f"
See here for details on the FORTRAN output.

tcl_c++

C++ was chosen for molecular design for its object oriented properties and high performance. However, c++ is a compiled language so changes to the code take a bit of time. This is inconvenient when designing molecular systems; an interpreted language would be better. Tcl is meant to be used as an embedded interpreted command language in c and c++ programs. Tcl [Ousterhout 94] is a full featured language with loops, procedures, variables, conditionals, expressions and other capabilities of procedural computer languages. C++ programs can add new tcl functions to any tcl interpreter linked in. Thus, tcl gives us an interpreted interface to the c++ class library so molecules can be designed at interactive rates. Note that both Cerius2 and Insight/Discover commercial computational chemistry packages use tcl for their command language.

The Visualization Toolkit project [Schroeder 96] discovered that a tcl interface to a large c++ class library can require substantial programmer effort to write the glue that allows tcl to control c++ classes. The vtk project avoided this by writing a partial c++ header file parser that reads the c++ header file for a class and automatically generates the tcl interface code. We wanted more control over which c++ member functions were tcl accessible, so the tcl_c++ system requires a file for each c++ class to define which member functions, variables, and constants are tcl accessible. This file is read by a tcl interpreter with tcl procedures defined to generate c++ code to allow another tcl interpreter to control the c++ class in question. Fortunately, although tcl_c++ itself was hard to program, it is easy and convenient for a programmer to use. For details of tcl_c++ see here.

Proposed Future Software Architecture


Future distributed NanoDesign software architecture. Note that each box may represent many instances distributed onto almost any machine.

The current NanoDesign molecular design software appears to the user as an interpreted language based on tcl. This is very effective for design of simple parts and systems. To design and computationally test complex replicators will require a more sophisticated system similar to the mechanical CAD systems available in the commercial marketplace. Furthermore, it would be of substantial practical advantage if the design team could be geographically dispersed. Therefore, we are investigating an software architecture based on a universal client (for example, a WWW browser), CORBA distributed objects, an object oriented database, and encapsulated computational chemistry legacy software. We are also interested in using command language fragments to control remote objects. Software that communicates this way is sometimes called agents [Genesereth 94].

Universal Client

With the advent of modern WWW browsers implementing languages such as Java and JavaScript, it is possible to write applications using these browsers as the user interface. This saves development time since most user interface functionality comes free, integration with the WWW is trivial, and the better browsers run on a wide variety of platforms so portability is almost free. VRML can be used for 3D graphics and plug-ins such as the recently announced Biosym/MSI, Inc. molecule browser provide crucial functionality without much work.

Recently, Netscape, Inc. announced that the netscape WWW browser would be made CORBA (see below) compliant offering a standard way to communicate between application code loaded by the browser and databases and computational chemistry software resident on servers and supercomputers. Previously, only the stateless http protocol was available to web browsers. Hopefully, other companies in the extremely competitive WWW browser market will follow suit.

These developments suggest that a single program can function as the user interface for a wide variety of applications, including computational nanotechnology. These applications load software (e.g. Java applets and JavaScript) into the browser when the user requests it. The applications then communicate with databases and remote objects (such as encapsulated legacy software) to meet user needs.

CORBA (Common Object Request Broker Architecture)

The universal browser is of little use in developing complex molecular machines if it cannot communicate with databases of components and systems and invoke high performance codes on fast machines to do the analysis. CORBA, a distributed object standard developed by the OMG (Object Management Group), provides a means for distributed objects -- for example the universal browser application, a database containing an evolving molecular machine design, and simulation codes -- to communicate and control each other. The simplest description of CORBA is that each object is represented by an interface described by the CORBA IDL (interface description language). Operations and data defined in the IDL may be accessed by other CORBA objects on the network. System software (called ORBs -- object request brokers) is responsible for communicating between objects whether they be on the same machine or widely distributed. See [Siegel 96] for a description of CORBA.

Object Oriented Database

To develop complex molecular machines, databases of components and processes as well as complex databases describing individual systems will be required. Object oriented databases appear to be better than relational databases for design systems for products such as aircraft and molecular machines.

Encapsulated Computational Chemistry Legacy Software

Like most research centers, NASA Ames has a number of very capable codes that do not fit the object model. However, it is often possible to create a c++ object that 'encapsulates' the legacy software. That is, the c++ object has methods that reformat their parameters, execute the legacy software, reformat the result and return it. When the legacy software does IO, the encapsulating object must intervene between the legacy software and the CORBA system. This technique allows existing codes to operate within an object oriented framework with minimal modification.

Agent Style Communication

In this context, agent software means software components that communicate by sending programs to each other. When each component is controlled by a command language, this is relatively easy to implement. Thus, a user interface component could control the tcl/c++ design software by writing a tcl command file and sending it to the design software for execution. This approach to software is powerful but not yet well understood.

Conclusions

The NanoDesign software is intended to design and test fullerene based hypothetical molecular machines and components. The system is in an early stage of development. Presently, tcl provides an interpreted interface, c++ objects represent design components, and a parallelized FORTRAN program simulates the machine. In the future, an architecture based on distributed objects is envisioned. A key requirement for this vision is a standard set of interfaces to various computational chemistry capabilities (e.g., force fields, integrators, etc.). A standard set of interfaces would allow vendors to supply small, high quality components to a distributed system. If you're interested in helping establish these standards, please contact the author at globus@nas.nasa.gov.

Acknowledgments

I would like to thank my colleagues at the Molecular Engineering Laboratory at the University of California at Santa Cruz, led by Dr. Todd Wipke, for many fruitful discussions and an environment tremendously conducive to molecular design.

References

To companion papers.

NAS Web Work: Al Globus