In 2018, alongside Giovanni Ciccotti (University of Rome “La Sapienza”) and Benoît Roux (University of Chicago), I began research into the twentieth century. My focus concerns fundamental computer simulations, i.e., simulations based on the translation of fundamental laws of science into computer programs and computer codes to approach complex natural systems. This area of inquiry, which is my main interest, allows me to operate at the intersection of my background in physics and my training in the history and philosophy of science. I have been working on the historical reconstruction of Martin Kaplrus’ major contributions to the field of molecular dynamics, and how computational statistical mechanics has influenced the development of biophysics, chemistry and condensed matter. A striking example is the SHAKE algorithm that gave great impetus to molecular dynamics simulations of constrained (poly)atomic aggregates. During 2019-2021, I was part of a molecular dynamics research group operating within the Neubauer Collegium at the University of Chicago.
My line of research in the 20th century connects well with my interests of in the modern period. Pre-contemporary scientists, in fact, were mostly concerned with the formulation of scientific laws, creating mathematical models and engaging, at least in part, with computation. Yet, they were unable to truly master the great complexity of the equations underlying the behavior of real dynamic systems. With the advent of digital electronic computers, however, we have witnessed a marked shift toward simulations and massive computation, a circumstance that now allows us to solve the mathematics describing the temporal evolution of complex natural systems (e.g., systems composed of billions of interacting molecules), which were not accessible by traditional analytical methods. Comparative considerations of modern and contemporary natural science have been the subject of numerous talks, discussions with students, and have appeared repeatedly in my publications.