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1
Introduction: The Human Resource
Information technology is transforming American and global society. The
availability of deep information resources provides a fundamentally new capabil-
ity for understanding, storing, developing, and integrating information. Informa-
tion and communication tools in chemical science and technology have already
provided an unprecedented capability for modeling molecular structures and pro-
cesses, a capability that has contributed to fundamental new understanding as
well as new technological products based on the physical and life sciences.
Chemistry and chemical engineering are being transformed by the availabil-
ity of information technology, modeling capabilities, and computational power.
The chemical sciences in the twenty-first century will include information, com-
putation, and communications capabilities as both assets and challenges. The as-
sets are clear in terms of what we already can accomplish: we can model many
systems with accuracy comparable to or exceeding that of experiment; we can
rapidly and effectively extend theoretical conceptual development toward model-
ing capabilities; and we can store, retrieve, integrate, and display information
effectively and helpfully.
The challenges come at several levels. Major exploration will be needed to
develop new and better tools, educational techniques, computational and model-
ing strategies, and integrative approaches. The exploration will create demands in
two areas: chemical information technology and the people who will do the work.
The two traditional components of the scientific method, observation and
hypothesis, have led to a formidable array of experimental and theoretical tools.
Since the end of World War II, computation and modeling has advanced to be-
come the strong third component, one that can integrate experiment and theory
with application. Advances in information technology (IT) in communications,
7
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INFORMATION AND COMMUNICATION
modeling, and computing have substantially increased the capabilities of chem~s-
try and chemical engineenng. Effectively harnessing new and future IT advances
will present a great challenge for chemical science, but success will provide both
contributions to fundamental knowledge and benefits to our society in health,
welfare, and secunty.
Looking to the future, we need to build upon these advances to enable com-
putational discovery and computational design to become standard components
of broad education and training goals in our society. In this way, the human re-
sources will be available to create, as well as to realize and embrace, the capabili-
ties, challenges, and opportunities provided by the chemical sciences through
advanced information technology.
Chemists and chemical engineers, and the processes and goods that they pro-
duce, have probably the largest impact of any science/engineenng discipline on
our economy and on our environment. The chemical industry employs over one
million workers in the United States and indirectly generates an additional five
million jobs; this business of chemistry contributes nearly $20 billion annually to
federal, state, and local tax revenues.) Investment in chemical R&D is estimated
to provide an annual return of 17% after taxes.2 Chemical manufacturing (includ-
ing chemicals, allied products, petroleum, coal products, rubber, and plastics)
produces 1.9% of the U.S. gross domestic product (GDP) and approximately 17%
of the for the manufacturing sector.3 The chemical industry supplies nearly $1
out of every $10 of U.S. exports,4 and in 2002 its total exports of $82 billion
ranked second among exporting sectors.5
It is therefore especially important that we, as a society, take steps to assure
that the chemical enterprise maintain its cutting-edge capability in teaching, re-
search, development, and production. It is also important that the chemical enter-
pnse provide leadership in economic growth and environmental quality. All of these
goals require increased capability for chemists and chemical engineers to utilize,
efficiently and creatively, the capabilities offered by information technology.
Advances in the chemical sciences enabled major achievements in medicine,
life science, earth science, physics, engineenng, and environmental science. These
advances in the productivity, quality of life, secunty, and economic vitality of our
society flowed directly from the efforts of people who work in those fields. How
iGuide to the Business of Chemistry, American Chemistry Council, Arlington, VA, 2002; http://
www. accnewsmedia. com/docs/300/292. pdf.
2Measuring Up: Research & Development Counts in the Chemical Industry, Council for Chemical
Research, Washington, D.C., 2000; http://www.ccrhq.org/news/studyindex.html.
3U.S. Department of Commerce, Bureau of Economic Analysis, Industry Accounts Data, Gross
domestic product by industry: http://www.bea.doc.gov/bea/dn2/gposhr.htm.
4U.S. Department of Commerce, Technology Administration: The Chemical Industry: http://
www. technology. gov/reports. him.
5Chemical & Engineering News 2003, 81(27), 64.
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INTRODUCTION: THE HUMAN RESOURCE
9
will we as a community utilize the remarkable capabilities provided by IT to
teach, train, inspire, challenge, and reward not only the professionals within our
discipline but also those in allied fields whose work depends on understanding
and using concepts and ideas from the chemical sciences?
This report is written by the committee that organized a workshop held in
Washington, D.C., in October 2002, to address ways in which chemists and
chemical engineers could focus their R&D efforts on the solution of problems
related to computing and information technology. A series of speakers (Appendix
E) presented lectures (Appendix D) on topics that covered different aspects of the
problem, and they addressed issues in all areas of chemical science and engineer-
ing. Considerable input for the report was also provided by a series of breakout
sessions (Appendix G) in which all workshop attendees participated (Appendix
F). These breakout sessions explored the ways in which chemists and chemical
engineers already have contributed to solving computationally related problems,
the technical challenges that they can help to overcome in the future, and the
barriers that will have to be overcome for them to do so. The questions addressed
in the four breakout sessions were:
· Discovery: What major discoveries or advances related to information
and communications have been made in the chemical sciences during the last
several decades?
· Interfaces: What are the major computing-related discoveries and chal-
lenges at the interfaces between chemistry-chemical engineering and other disci-
plines, including biology, environmental science, information science, materials
science, and physics?
· Challenges: What are the information and communications grand chal-
lenges in the chemical sciences and engineering?
· Infrastructure: What are the issues at the intersection of computing and
communications with the chemical sciences for which there are structural chal-
lenges and opportunities in teaching, research, equipment, codes and software,
facilities, and personnel?
The world of computing has grown at an extraordinary pace in the last half
century.6 During the early stages, the impact of this growth was restricted to a
small segment of the population, even within the technical community. But as the
expanded power of computer technology made it possible to undertake signifi-
cant new areas of research, the technical community began to embrace this new
technology more broadly. Perhaps the seminal event in changing the culture was
6For example, "Moore's Law," originally stated as "The complexity for minimum component costs
has increased at a rate of roughly a factor of two per year," Moore, G. E., Electronics 1965, 38 (8)
114-117. This has been restated as "Moore's Law, the doubling of transistors every couple of years";
(http://www. inter. com/research/silicon/mooreslaw.htm).
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INFORMATION AND COMMUNICATION
the introduction of personal computers in the 1980s. By 1994 the number of U.S.
households with personal computers had reached 24%,7 and this increased to 54%
by 1999.8 For Japan, the analogous numbers are 12% in 1986, 49% in 1999, and
88% in 2002.9
The key to the future is the human resourceful Computers are extraordinarily
powerful tools, but they do only what people tell them to do. There is a remark-
able synergy between humans and computers, because high levels of human cre-
ativity are needed to push the capabilities of computers in solving research prob-
lems. At the same time, computers have enabled an astonishing increase in human
creativity, allowing us to undertake problems that previously were far too com-
plex or too time-consum~ng to even consider. Our technical future is strongly
linked to our ability to take maximum advantage of the computer as a way of
doing routine tasks more rapidly, beginning to undertake tasks that we could not
do before, and facilitating the creativity of the human mind in ways that we have
not yet imagined.
Like so many other aspects of the information technology universe, the use
of computational resources for addressing chemical systems has been growing
rapidly. Advances in experiment and theory, the other two principal research and
development modes in chemical science, have also developed rapidly. The ad-
vances in the chemical sciences enabled by exponential growth of computational
capability, data storage, and communication bandwidth are by far the most stnk-
ing and profound change in the past two decades. This remarkable growth has
been stressed elsewhere, i2 and is clearly stated by Jack Dongarra, one of the
world's foremost experts in scientific computing, who has argued that
...the rising tide resulting from advances in information technology shows no
respect for established order. Those who are unwilling to adapt in response to
this profound movement not only lose access to the opportunities that the infor-
7National Telecommunications and Information Administration, Falling Through the Net, Toward
Digital Inclusion, 2000, http://www.ntia.doc.gov/ntiahome/digitaldivide/.
Arbitron, Pathfinder Study, 1999, New York, http://internet.arbitron.com/mainl.htm.
9http://www jinjapan.org/stat/stats/1OLIV43.html.
i°Bevond Productivity: Information. Technology. Innovation. and Creativity. Mitchell. W. J.:
~ ~ ~ O ~ ~
Inouye, A. S.; Blumenthal, M. S., Eds. National Research Council, The National Academies Press,
Washington, DC, 2003.
Revolutionizing Science and Engineering through Cyber-infrastructure, Report of the National
Science Foundation Blue-Ribbon Advisory Panel on Cyberinfrastructure, Alliance for Community
Technology, Ann Arbor, MI, 2003 (the Atkins committee report); http://www.communitytechnology.
org/nsf ci_report/.
i2Science and Engineering Infrastructure for the 21st Century: The role of the National Science
Foundation, National Science Board, Arlington, VA, 2003; This report lists as one of its key recom-
mendations to "Develop and deploy an advanced cyberinfrastructure to enable new S&E in the 21st
century."
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INTRODUCTION: THE HUMAN RESOURCE
mation technology revolution is creating, they risk being rendered obsolete by
smarter, more agile or more daring competitors.~3
11
At the current rate of change, communications and computing capabilities
will increase tenfold every five years. Such rapid increase of capability means
that some problems that are unsolvable today will be straightforward in five years.
The societal implications are powerful. To deal with these assets, opportunities,
and challenges will require both an awareness of the promise and a commitment
of financial and human resources to take advantage of the truly revolutionary
advances that information technology offers to the world of chemical science.
i3See T. Dunning, Appendix D.
Representative terms from entire chapter:
chemical science
