Principal Investigators: Benoit Roux (Univ of Chicago), Giovanni Ciccotti (Univ of Rome) and Stephen Stigler (Univ of Chicago)
Since the early fifties, computing power has grown by some 18 orders of magnitude. This unprecedented technological revolution has caused a silent scientific revolution in theoretical physics. For the first time, it has become possible to calculate the time (dynamic) evolution of realistic models of reality consisting of thousands or even millions of molecules, thus enabling us to literally “simulate” macroscopic materials and predict their properties. The impact of this silent revolution in Molecular Simulations (MS) can hardly be overstated, but unless action is taken now, the history of this new form of knowledge will be largely forgotten and will dissipate. The success of the MS approach is reflected in the growth of the number of publications in this field. Searching the Web of Science under the heading “molecular simulations”, starting from 1977 and going through successive decades, clearly shows the exponential growth of the field over time – a growth that continues unabated. MS has become a major branch of scientific inquiry; it has spawned its own scientific community with its own quality standards, organization and institutions, something that by itself requires and justifies a proper historical and epistemological reconstruction.
Today witnesses an ongoing scientific revolution in the very foundations of theoretical physics and chemistry, and thus solutions are being provided to problems of growing complexity, going up to the biological complexity. However, a proper understanding of the way this form of knowledge has developed is lacking. The time is ripe (even urgent) for providing such an understanding for at least two reasons:
1. The available literature on the historical development of molecular simulation is extremely scarce if not at all inexistent. Apart from some scattered recollections by some of the “founding fathers” of the field, and a few summary sketches in introductory chapters to textbooks and conference proceedings, no proper historical research has ever been attempted on the subject;
2. The field is old enough (sixty years, roughly speaking) to allow the detached look required by historical investigation, but still recent enough to offer the possibility for historians to directly interact with some of the protagonists of its development. They are, however, rapidly disappearing; delaying action might mean the loss of significant information (a good case to serve as example is the effort made under T. Kuhn’s guidance in the early sixties to collect sources for the history of quantum mechanics, which ended in the production of the Archives for History of Quantum Physics).
The central goal of this project is thus to arrive at a coherent epistemological understanding and historical reconstruction of a key emerging area of modern science.