Toward Nanomaterials by Design: A Rational Approach for Reaping Benefits in the Short and Long Term

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1 Toward Nanomaterials by Design: A Rational Approach for Reaping Benefits in the Short and Long Term By Scott Mize, President, Foresight Institute September 2004 Nanotechnology, năn ō tĕk nŏl ō jē n. The science and technology of structuring and controlling matter on the size scale of approximately 100 nanometers and below. Matter at this size scale takes on properties arising from quantum effects and new physical relationships. Acknowledgements Many thanks to Dr. Scott Kahn, Dr. Gerhard Goldbeck-Wood, Stephen Warde, Michael Francis, and Susan Engels, all of Accelrys Software Inc., for their valuable contributions to the development of this white paper Anthony Scott Mize. Reproduction in whole or in part is permissible with a citation.

2 Nanotechnology: From the Lab to the Market There is a broad consensus today that nanotechnology is here to stay and that it will, over the next few decades, find its way into almost every aspect of our lives. The level of R&D funding from both governments and corporations worldwide has reached unprecedented levels. The number of nanotechnology patents has exploded and the nanotechnology intellectual property land grab is in full swing. Products incorporating nanotechnology are being introduced with increasing rapidity stainresistant clothing, high-performance tennis rackets and balls, more effective cosmetics, stronger structural parts for cars, more efficient fuel cells, denser data storage, stronger tires, better catalysts for petroleum, higher performance optoelectronics, more effective drug delivery mechanisms and many, many others. This first wave of applications is beginning to demonstrate the value of nanotechnology. The nanotechnology revolution, or evolution, is fundamentally a materials revolution. We are learning how to structure and control matter on a size scale never seen before. However, in order for nanotechnology to have the widespread impact that is envisioned and fulfill its promise, the field must mature from a laboratory-driven ad hoc discovery process to a more systematic engineering discipline. The range of industries and applications that will be impacted by nanotechnology is vast and diverse. Virtually all companies that manufacture physical materials or devices will be impacted by nanotechnology, and many will be fundamentally transformed, disrupted or derailed by it. The winning organizations are those that apply the best new tools for competitive advantage. The key question for any company that is seeking to reap value from nanotechnology is how to most effectively and efficiently discover, develop, and manufacture those materials and devices that have economically meaningful new properties. This paper describes a rational approach to achieving these goals called Rational Nanomaterials Design. At the core of Rational Nanomaterials Design are modeling, simulation, and informatics software tools. These have been demonstrated to reduce development costs, speed time to market, and allow designers to develop better materials with a greater focus on end-user application requirements. These bottom line benefits are critical as the rapid emergence of nanotechnology introduces new market pressures and competitive threats. Rational Nanomaterials Design will also make major contributions to solving the key challenges facing nanotechnology as it moves out of the lab and into the market and help to improve the overall productivity of the R&D organization

3 Rational Nanomaterials Design The Strategic Imperative. Nanomaterials By Design, has been identified by both industry and government as a key strategic priority. The U.S. National Nanotechnology Initiative has declared Nanostructured Materials by Design as one of its nine Grand Challenges. The Chemical Industry Vision2020 Technology Partnership cited in their report, Chemical Industry R&D Roadmap for Nanomaterials By Design, modeling and simulation as one of the four key priority areas of Nanomaterials by Design, along with characterization tools, fundamental understanding and synthesis, and manufacturing and processing. Source: Chemical Industry R&D Roadmap for Nanomaterials By Design, December The key question at this stage is how best to pursue this strategic priority of Nanomaterials By Design. What are the best next steps and why? The Need for Rational Nanomaterials Design. The methods for discovering and developing new nanomaterials today are typically based on somewhat focused experimentation or scientific inspiration, rather than on rigorous engineering design. The early discoveries have told us much about the unique and powerful properties of materials engineered at the nanoscale, including nanoparticles, nanotubes, fullerenes, dendrimers, quantum dots, nanocystalline materials, nanocapsules, nanopourous materials, nanofibers, and nanowires. But now firms must be able to take a more systematic approach to testing ideas and designing processes. This need is made even more acute by the vast number of possible nanomaterial or nanodevices solutions that could address any particular application. Turning the potential of nanotechnology into commercial success requires efficient methods for discovering new - 2 -

4 materials, devices, and processes, driven by a rational, applications-oriented development process. Such a process will leverage a company s knowledge base about current materials. A key challenge in nanomaterials is that many of their properties are poorly understood or completely unknown. The range of materials and properties is vast. Moreover, on the nanoscale, the properties of the materials are often dependent on quantum effects phenomena that become apparent at very small sizes, further adding to the complexity of finding the right material for a particular use. Scientists and engineers must intelligently, effectively, and efficiently sift through the possibilities to identify an optimal material for a particular application. The question is how best to do this. Learning from Previous Successes. This need for more rational design approaches is not new to either technology or business. Nanotechnology strategists, scientists, and engineers can borrow from many successful models to address these challenges. In the last two decades, nearly every part of the enterprise has been re-engineered to operate more efficiently, supported by state-of-the-art information systems. Firms that embraced the new technologies benefited from being more competitive. Those that failed to adopt them were soon left behind. These include enterprise resource planning (ERP), customer relationship management (CRM), computer-assisted design (CAD), and computer-assisted engineering (CAE), rational drug design (RDD) and structure-based drug design (SBDD). ERP systems have streamlined manufacturing and supply chains. CRM systems have made the marketing and sales function more effective and accountable. Computer CAD and CAE have revolutionized product design and development while slashing costs and time to market. RDD and SBDD have brought the power of computer modeling and simulation to bear on producing better pharmaceuticals. Successful techniques and best practices are being borrowed from these models, in particular those developed in the engineering realm, and incorporated into the process of Rational Nanomaterials Design. Defining Rational Nanomaterials Design. According to Chemical Vision 2020, Nanomaterials by Design refers to the ability to employ scientific principles in deliberately creating structures with nanoscale features (e.g., size, architecture) that deliver unique functionality and utility for target applications. While advances in technologies including synthesis, manufacturing, and characterization are very important factors in realizing this vision, an overarching strategy and rational design framework is essential. This involves the integration of modeling and simulation methods with theory, experiment, and the transformation of the resulting information into knowledge, which is then applied in processing and manufacturing. Key to this approach is the use of dedicated software modeling, simulation, and informatics tools. This engineering-driven approach to Nanomaterials by Design, focused on applications and spearheaded by software, is Rational Nanomaterials Design. The schematic below illustrates the process of Rational Nanomaterials Design

5 Rational Nanomaterials Design The rational approach to designing nanomaterials. The traditional process, shown in light blue, results in more of a hit and miss approach, with more products missing the exact target than compared to the rational approach

6 Software as the Key Driver of Rational Nanomaterials Design Molecular Modeling and Simulation. The modeling of molecular systems began in the 1960s, and blossomed in the last two decades as the growing power and capacity of modern computers provided unprecedented capabilities. This high performance in turn has driven important algorithmic advances. We have reached a point where advanced calculations can be carried out with desktop personal computers, making molecular modeling and simulation a research productivity tool. Molecular modeling is the representation of materials at the atomic and molecular level using 3D computer graphics. Underlying the graphical model are mathematical descriptions of the system that allow scientists to predict and explore fundamental relationships between materials structure, properties, behavior, composition, and the external environment. Molecular models typically show the geometrical arrangement of atoms within the material and identify the bonds between these atoms. Associated predictive methods are based on a series of assumptions about this system. Simulation is the use of a computer to apply these methods to imitate the behavior of a real system, leading to a better understanding of that system. It can allow the prediction of properties of complex systems with many different discrete parts. Molecular modeling and simulation can be used to predict a wide variety of properties Molecular modeling and simulation combines methods that cover a range of size scales in order to study material systems. These range from the sub-atomic scales of quantum mechanics, to the atomistic level of molecular mechanics methods, to the micrometer focus of mesoscale modeling. It is extremely expensive in terms of computing power to apply the more fundamental methods. Each step up the length scale offers the ability to model larger and more complex systems, with the tradeoff of a greater level of approximation in property prediction. Quantum mechanical (QM) methods are very accurate calculations of chemical structure and behavior based on solving the Schrödinger equation, the basic equation of chemistry. QM methods describe molecules and materials using electrons as their basic unit and allow - 5 -

7 property prediction, the study of reactions, and the understanding of electronic structure. Quantum mechanical methods have undergone enormous advances in the past ten years, enabling simulation of systems containing several hundred atoms. Molecular mechanics (MM) is a faster and more approximate method for computing the structure and behavior of molecules or materials. It is based on a series of assumptions that greatly simplify chemistry, for example, that atoms and the bonds that connect them behave like balls and springs. The approximations make possible the study of larger molecular systems, or the very rapid study of smaller systems, not possible with QM methods. Mesoscale modeling uses a basic unit just above the molecular scale and is particularly useful for studying behavior of polymers and soft materials. They can model even larger molecular system, but with the commensurate tradeoff in accuracy. One of the defining characteristics of nanomaterials is that many of their key properties are determined by behavior on the quantum scale. It is necessary to use quantum methods in order to model such behavior, although it is often equally necessary to connect the results to larger scale models in order to engineer the materials concerned. Although not widely known outside the domains of chemistry, materials science, and biology, the molecular techniques are in fact the sub-micrometer equivalents of more familiar modeling methods from the engineering world, such as finite element analysis. The blending of the accuracy of quantum and molecular modeling with the ability to model large materials systems is needed. The connection and integration of simulation methods across this entire size spectrum will be an important requirement of future Rational Nanomaterials Design systems. Different modeling and simulation methods address a range of time and size scales Modeling and simulation tools can study size scales from the quantum to the mesoscale, the realm of nanotechnology, allowing the calculation of many properties. Graphics show sample models at each length scale: electronic structure of methane; model of polymer structure; and a self-organized polymeric nanostructure. The ROI of Molecular Modeling & Simulation Software. Market research firm IDC recently conducted a study entitled Modeling and Simulation: The Return on Investment in Materials Science. Their analysis concluded that for each dollar invested in this software and its support infrastructure, $3 to $9 (depending on the exact nature of application) were returned - 6 -

8 to the company in the form of incremental revenue and costs savings. The study also found that the heavier the investment in the software, the greater the return per dollar invested. This return on investment was achieved in five ways: 1) Increased experimental efficiency leading to reduction of direct research costs. Modeling and simulation results focus experiment so that fewer and more targeted experiments can be conducted. 2) Efficiency gains leading to broader and deeper exploration for solutions and new products. Modeling and simulation allows evaluation and understanding of more options at a deeper level, thus increasing the chances of success. 3) Financial gains from improving time to market for new products. Quicker time to market provides quicker revenue and increases in market share. 4) Revenue gains from the rescue of stalled product development projects. Modeling and simulation can help provide breakthrough insights that save viable projects that would otherwise be cancelled, providing substantial financial benefits. Similarly, the technology can be used to launch projects that would otherwise not have been conceived. 5) Risk management through safety test and failure analysis. Modeling and simulation can help to reduce the need for potentially hazardous experiments or to spot and test potentially hazardous and unsafe materials before they are deployed, thus avoiding huge liabilities. In addition, non-quantitative benefits identified include improved understanding of the fundamentals of phenomena that control experimental outcomes, greater team collaboration, and more effective training of new researchers. Informatics and Workflow Software. Modeling, simulation, and experiment can generate huge quantities of useful data. Informatics and workflow management software are essential to manage and make sense of this data and use it effectively within a workgroup or enterprise. Informatics and workflow software can be seen as two sides of the same coin. Informatics is the capture, storage, management, analysis, and sharing of data. It is the key tool in the process of transforming data into information and knowledge. The process of turning these data into knowledge is enhanced by statistical tools, which generate useful models of materials and device behavior. For example, by analyzing experimental results scientists can establish the relationship between the structural features of a material and an important property. That information can then be applied to make decisions and generate useful knowledge. Informatics is most familiar from the development of bioinformatics technologies addressing the challenges posed by the Human Genome Project. It is now also a routine tool in chemistry (cheminformatics) and is emerging in materials science (matinformatics). Workflow software serves a similar function in management of the tasks comprising the flow of work in the process of product development. If informatics is a data management tool, workflow software is a process management tool. It helps organize a project by tracking, prioritizing, scheduling, and reporting the tasks necessary to deliver a solution. The intelligent integration of modeling, simulation, informatics, and workflow software with experiment is necessary for creating a successful Rational Nanomaterials Design process. The Benefits of Integrated Software in Rational Nanomaterials Design. To efficiently determine which nanomaterial will best fit a particular application, a Rational Nanomaterials Design process must be implemented. Modeling, simulation, and informatics are central to such a process, tightly coupled with experiment. Such an integrated approach provides five benefits: - 7 -

9 1. Facilitates a solution-oriented, structured engineering design approach. Rather than relying on hit-or-miss discovery techniques (interesting and novel solutions in search of a problem), Rational Nanomaterials Design supports innovation based upon functional specifications that address known application needs. Once specifications are determined, then solutions can be modeled, simulated, and prototyped. Methods can be standardized. Where a method cannot be standardized, the way in which a method is selected or designed can be. Informatics enables best use of all available data so that decisions are based on analysis of information, independent of its source. Promising candidates can be passed on to the development phase, where they are evaluated for performance, packaged, assessed for manufacturability, and validated for regulatory compliance. 2. Amplifies the separate benefits of modeling and simulation, experiment and informatics. Modeling and simulation, experiment, and informatics strongly complement and reinforce each other. Modeling and simulation software enables better interpretation of experimental observations and can be used to design more efficient experiments. Conversely, computational models can be efficiently confirmed with focused experimentation. Informatics ensures capture, use, and communication of data and information from both experiment and modeling, while experimentation and simulation can both be used to validate and explain data extracted through informatics approaches. The combination of these technologies creates a Rational Nanomaterials Design approach that is greater than the sum of its parts. Synergies between modeling, simulation, experiment, and informatics - 8 -

10 Such an integrated system is particularly important where the organization seeks to take advantage of advanced and data-intensive techniques such as high-throughput experimentation (HTE, a.k.a. high-throughput screening or HTS) to further increase productivity. 3. Supports workflow management. The vast amounts of data, information and knowledge generated by the Rational Nanomaterials Design process must be captured, integrated, analyzed, and disseminated within the organization across teams, geography, and time. Workflows must be analyzed and possibly re-engineered. Large cross-disciplinary teams of scientist, engineers, and product managers must collaborate on a detailed workflow which could span a few weeks or years, tracking, prioritizing, scheduling, and reporting as work tasks are passed from one person or department to another. Solutions that combine modeling, simulation, and informatics can automate and support the management of this workflow, greatly increasing its efficiency. 4. Enables knowledge development and management. Rational Nanomaterials Design generates valuable knowledge which must be captured, understood, and disseminated within the R&D teams and to the organization as a whole. To make the most of corporate knowledge, R&D teams must manage it just as marketing and customer service organizations now implement knowledge management systems to make themselves more competitive. Such knowledge management is usually achieved by going beyond first-generation informatics approaches to capture and share not just information, but the relationships between disparate pieces of information and the context in which they were created. Unlike some of its predecessors, Rational Nanomaterials Design will have the advantage of including knowledge management from the start. 5. Enables integration with macro-scale engineering software. Modeling and simulation is part of a continuum with engineering methods. This has considerable potential to help in the critical task of connecting the nanoworld with the macro-world of bulk materials and systems engineering. To achieve this, data must be shared with CAD and CAE packages. Although this integration is in its infancy, molecular modeling and simulation typically provides data from the Rational Nanomaterials Design process in a form that can be shared with macro-scale CAD and CAE systems, such as those that support finite element analysis or system design. This data sharing is a key bridge that will enable an engineering-driven approach to Rational Nanomaterials Design. Increasing R&D Productivity. The benefits of Rational Nanomaterials Design described above will make a significant contribution to fundamentally increasing the productivity of the R&D organization. Much of this increase will come from streamlining non-creative activities such as communications and administration. For example, enabling scientists to rapidly access, view and analyze the results of previous work stored in a central database can cut communication times and reduce duplication. This will free up time and resources to focus on the practice of creativity - the work that actually brings forth new insights and innovations. The ability to explore more possibilities in greater depth will in turn make this additional creative time even more fruitful. Finally, facilitating an efficient pipeline between R&D and manufacturing will ensure that a larger volume of the resulting innovations are rapidly translated into products and revenue. This chain of benefits will enable the R&D organization to have a greater impact on the bottom line and the competitive advantage of the organization overall

11 The Broad Scope and Impact of Nanotechnology Considering the breadth and depth of the nanotechnology field will provide a context for reviewing the benefits that Rational Nanomaterials Design will bring to a broad range of organizations, and the challenges they will face. Nanotech Overview. Nanotechnology is not an industry, but a collection of nanoscale technologies that cut across a broad range of industries and applications. Scores of products can be purchased today which incorporate nanotechnology. Hundreds of companies around the globe have nanotechnology-based products in their R&D pipeline and are committed to applying these technologies. Global nanotechnology leaders include: 3M AGFA Air Products Akzo Nobel Alcoa BASF Bayer Boeing BP Cabot Canon ChevronTexaco Corning DaimlerChrysler Dow Dupont Eastman Chemical Eli Lilly Engelhard Exxon Mobil FMC Fuji GE Genencor GlaxoSmithKlein GM Henkel Hitachi Honeywell HP IBM Infineon Intel Johnson & Johnson Kodak Lucent Lockheed Martin L Oreal Matsushita Merck Mitsubishi Monsanto Motorola NEC Novartis NTT PPG Praxair Rhodia Roche Rohm & Haas Samsung Schering-Plough Sony Sumitomo Texas Instruments Toshiba Toyota TSMC Unilever Xerox Virtually any company that is in the business of manufacturing physical materials or devices will be affected by nanotechnology in the near to medium term. Industries that will be impacted by nanotechnology include: Chemicals & Basic Materials Medical & Health Electronics, Information Technology & Communications Energy Food & Agriculture Manufacturing Housing/Construction Transportation Personal Care Textiles Aerospace & Defense Environmental Most experts agree that we are at the beginning of a decades-long arc of technology development that will transform our world more than any previous technological revolution. Companies in each of these industries will need to adopt Rational Nanomaterials Design in order to remain competitive as nanotechnology disrupts their traditional economics and business models. Signs of the Coming Wave. There are many data points which illustrate the emergence of nanotechnology into the mainstream. Governments worldwide are spending over $3 billion annually on nanotechnology research and development. Corporations are spending a similar amount, for a grand total of over $6 billion annually

12 Worldwide Government Expenditures ($m) Source: US National Nanotechnology Initiative. This investment in R&D has created an explosion of patent filings and issuances worldwide. In the U.S. alone, the number of patents issued annually has tripled since 1996, with many specific areas experiencing even great growth. US nanotechnology-related patents issued per year, in thousands Source: Journal of Nanoparticle Research. Similarly, fueled by this heavy investment in intellectual property, the number of organizations, from large corporations, to start-ups, to research institutions, that are developing nanotechnology has grown rapidly

13 Worldwide Nanotechnology Organizations 2002 Source: Científica and Jaakko Pöyry Consulting. The resulting market opportunities have caught the interest of investors around the globe, as they seek to profit from the commercialization of these technologies. Venture capital funding reached $300 million in the U.S. in Recent media coverage and the establishment of several nanotechnology financial indexes have put publicly-traded companies developing nanotechnology on the Wall Street map. The recovering IPO market is expected to further stoke the demand for nanotechnology-based investments, in both private and publicly-traded companies

14 US Nanotechnology Venture Capital Funding Source: Small Times. This rapid growth demonstrates that the nanotechnology race is on. Any company that is serious about winning this race must take action now to implement Rational Nanomaterials Design in order to have a competitive advantage as the stakes continue to climb

15 Meeting the Challenges of Nanotechnology As with any new field, riding up the S-curve of rapid growth presents a number of difficult challenges which have been widely reported. Rational Nanomaterials Design can make a powerful and lasting contribution to addressing many of these challenges, including: Gaining Intellectual Property High Ground. Intellectual property is increasingly the life-blood of corporations in the 21 st century. The investment in nanotechnology by governments and corporations around the world, and the resulting explosion in patents, demonstrates the intense interest in gaining the high ground in a very important intellectual property land grab. To effectively stake out a claim, corporations must have a system to effectively formulate, understand, capture, document, and defend their intellectual property claims. Modeling and simulation based on fundamental scientific principles as well as informatics and knowledge management capabilities will enable better understanding, documentation and protection of intellectual property. Integrating Cross-disciplinary Teams. Nanotechnology research and development teams today draw from a wide array of disciplines. It is typical to see physicists, chemists, materials scientists and biologists working together on the same problem. These professionals are trained in different educational programs, and each have their own language and culture. These crossdisciplinary teams provide the knowledge and insight that enable breakthrough discoveries. Many organizations are finding that the benefits of innovation far outweigh the challenges of managing these diverse teams. Rational Nanomaterials Design approaches, and particularly workflow and knowledge management software, will facilitate the integration of cross-disciplinary teams that can produce more and better results in less time. Accelerating Pace of Development. The billions of dollars being spent on nanotechnology are beginning to bear fruit. The pace of development is increasing, reflected by the rapid increases in patent filings, new venture creation and introduction of nanotechnology-based products. Rational Nanomaterials Design will mean quicker time to market, enabling organizations to respond to the accelerating pace of development. Global Competition and Collaboration. The nanotechnolgy game is global. Governments and major corporations in North America, Europe and Asia are all vying for leadership in the field, and investing their dollars, euros, pounds, yen and yuan to make it happen. Competitive pressure will only increase as governments and corporations strengthen their focus on the field. Quicker time to market and experimental efficiency brought by Rational Nanomaterials Design will contribute to global competitiveness. Informatics and other information technologies have the potential to greatly enhance the efficiency of the global collaborations that are already becoming typical in the field. This is done by enabling much more effective sharing of information and knowledge among physically remote colleagues. Competition on Multiple Fronts. In many applications, there are multiple nanotechnology-based solutions which are being developed to supplant a current method. Thus, nanotechnology developers must not only understand how to unseat the incumbent solutions, but also win against other new competitors. For example, in fuel cells alone, there are several technologies

16 competing for the same large markets. Broader and deeper evaluation of possible solutions enabled by modeling and simulation software will provide the flexibility needed to compete on multiple fronts simultaneously and to transfer knowledge gained in one area to others. Lab to Fab Transition. Commercialization of these technologies requires that products move out of the research laboratory and onto the production line. In the semiconductor industry, this is known as the lab to fab transition. This involves moving nanotechnology from the realm of science into the realm of engineering, and bringing these two disciplines together into a wellfunctioning team. The structured engineering approach and knowledge management capability of Rational Nanomaterials Design, as well as the potential to connect the worlds of chemistry and engineering via shared modeling and simulation approaches, will facilitate a smoother ongoing lab to fab transition. Commoditization. As they move from lab to fab, many nanomaterials, from carbon nanotubes to nanoparticles, are beginning the essential process of riding down the cost curve. The falling prices and rising production volumes are necessary for these nanomaterials to be widely used. Development of new nanomaterials must be conducted with the requirements of low cost, manufacturability and volume scale-up in mind. Cost savings provided by Rational Nanomaterials Design will help to prepare organizations for the inevitable commoditization of many nanomaterials. Merging Top-down and Bottom-up Techniques. Nanotechnology development is being approached from two opposite directions. Top-down techniques, such as using semiconductor or MEMS devices as platforms for nanotechnology, seek to scale down technologies that have been used at larger scales to now address solutions at the nanoscale. Bottom-up techniques, which rely on the fundamental processes of chemistry, seek to harness the natural behavior of molecules to build useful materials and devices. Self-assembly, as this is often called, is the key to making useful products comprised of billions or trillions of components. These different approaches must be effectively meshed to deliver on the promise of nanotechnology. The ability of software to model physical properties and behaviors across the range of size and time scales will facilitate the merging of top-down and bottom-up techniques. Connecting the Nano, Meso and Macro Scales. Many exciting nanomaterials and nanodevices have been demonstrated in the laboratory. However, for these innovations to be incorporated into products, the elements must be assembled into useful systems and packaged so that they can integrate into the final macro products. Creating the connections and interfaces between nanoscale, mesoscale, microscale, and macroscale components is a key challenge that must be solved to create many of envisioned products based on nanotechnology. The ability of software to model physical properties and behaviors across the range of length and time scales will also facilitate the connecting of structures at the nanoscale, mesoscale, microscale, and macroscale. Mastering Predictive Capability. Nanomaterials designers need the ability to fundamentally understand and predict properties of nanomaterials, whether they be hardness, ductility, electronic, optical, mass transport, reactivity, catalytic, thermoelectric, piezoelectric, or magnetic. The ability of modeling

17 and simulation software to explore broader solutions and of informatics to capture what is learned will greatly enhance predictive capability. More and Better Education and Training. Growth in the nanotechnology field is causing an insatiable demand for highly-skilled scientists and engineers from a broad range of fields including physics, chemistry, materials science, biology, biochemistry, and software engineering. Further, there will be a shortage of people experienced in managing cross-disciplinary R&D groups, innovation and productization. Professionals from these disparate disciplines must forge new ways of working together effectively across educational, language and cultural divides. The fundamental insights and best practices offered by technologies like modeling, simulation and informatics will support better training of new scientists and engineers. Responding to Environmental Concerns. Environmentalists have already raised concerns about the safety of some nanomaterials. Some have called for outright moratoriums on nanotechnology development. Any organization developing nanomaterials must address the potential toxicity and environmental impact of their materials and develop safeguards to protect human and environmental health. The first challenge is to understand the properties and behaviors of these new materials, and then, for toxic materials, to adopt safe handling regulations and procedures. Modeling and simulation can help us spot and understand potentially hazardous and unsafe materials before they are deployed. Rational Nanomaterials Design, driven by modeling and simulation software closely integrated with experiment and informatics, plays an important role in addressing each of these key challenges of nanotechnology. This makes the adoption of Rational Nanomaterials Design even more critical to a company s strategic positioning and competitive advantage in nanotechnology. Taking an Integrated Rational Nanomaterials Design Approach. There are potential risks in the development of Rational Nanomaterials Design if the approach does not incorporate lessons learned from the predecessors in other fields described above. Many of these lessons revolve around the need for a holistic and integrated approach. For example, many of the benefits of Rational Nanomaterials Design listed above (for example, integrating cross-disciplinary teams, enhancing global collaboration, and merging top-down and bottom-up approaches) are contingent upon the application of modeling and simulation methods within a framework that is genuinely cross-disciplinary. The pharmaceutical industry is still wrestling with challenges created by the fact that many computational solutions for biologists and chemists were developed entirely separately. Avoiding this mistake means developing solutions couched in the language of the user, but developed within an information technology framework that is open and inter-operable with systems serving complementary disciplines. Similarly, there is a need to consider the integrated development of different types of solutions. It will be tempting to grab only those elements of Rational Nanomaterials Design with the most obvious and direct benefit to the individual researcher perhaps today s modeling and simulation methods. However, many of the benefits of Rational Nanomaterials Design derive from the integration of modeling and simulation, experiment, and informatics. In the longer term, organizations will pay a penalty if they do not implement modeling and simulation in a manner that enables easy integration with informatics, workflow, and knowledge management tools. Experience in the biotechnology industry has shown that proprietary or niche modeling solutions often fail to scale with the growth of an organization or project. In today s nanotechnology environment, the longer term may not be very long at all. Success in nanotech R&D will necessitate more holistic, integrated solutions

18 Conclusion Virtually every industry that manufactures materials or devices will be greatly impacted by nanotechnology in the coming years. Governments, corporations, and investors worldwide have placed their bets that nanotechnology will be the next big thing. Nanomaterials By Design has been declared as a strategic imperative by leading government and industry groups. Rational Nanomaterials Design will help nanotechnology move from being exciting research with huge potential to being an integral part of a myriad of products. Central to effective Rational Nanomaterials Design is the smart use of software. Specifically, molecular modeling and simulation software has been demonstrated to reduce development costs, speed time to market, and allow designers to discover more and better materials, with ROIs of $3-$9 for each dollar invested. Such returns can be amplified through integration of modeling and simulation with experiment and informatics software, which leads to efficiencies in workflow and in data, information, and knowledge management. In addition, a Rational Nanomaterials Design approach based on such software could make a major contribution to addressing key challenges to the development of mainstream nanotechnology. In the long term, implementing Rational Nanomaterials Design will help to increase the overall productivity of the R&D organization. To fully realize these benefits, however, it will be important to adopt an integrated approach to Rational Nanomaterials Design. The key first step on the road to Rational Nanomaterials Design and its benefits is the implementation of an appropriate molecular modeling and simulation system, backed up by informatics support, focused on projects that have the potential to produce a relatively quick and substantial ROI. Organizations should, however, consider future growth needs in specifying their initial systems. Additional aspects of the Rational Nanomaterials Design process can be implemented subsequently, building upon the success of this foundation

19 Resources Modeling and Simulation: The Return on Investment in Materials Science (IDC White Paper) Chemical Industry R&D Roadmap for Nanomaterials By Design Accelrys Nanotechnology Applications Guide Accelrys Materials Studio Web Page National Nanotechnology Initiative Grand Challenges Walls Street Journal Article Nanotechnology Patents Surge as Companies View to Stake Claim June 18, Small Times Nanotechnology Opportunity Report Disclaimer The information contained in this white paper has been obtained from sources believed to be reliable. The author disclaims all warranties as to the accuracy, completeness, or adequacy of such information. The reader assumes sole responsibility and liability for any loss or damage resulting from investment and/or business decisions based upon the contents of this white paper