Dr. Brian Space
B.S., Boston University, 1988
Ph.D., Boston University, 1992
The Space Group mission is: 1) to foster qualitative and quantitative reasoning skills individually and through our interactions with others; 2) to develop informed writing, speaking and presentation skills; 3) to perform and facilitate world class science with integrity, discipline and high ethical standards; and 4) to seek new knowledge, going boldly where no one has gone before. In pursuit of this mission we seek to serve our University, community, society, the World and Universe.Our goal is balanced, sustainable progress on the elements of our mission.
The Space Group is a theoretical chemistry group concerned primarily with computer simulation of condensed phase phenomena. Current focus is on the development of highly accurate potential energy functions for environmentally relevant gases, such as carbon dioxide, hydrogen, nitrogen, methane, oxygen and associated oxides.The potentials are used in molecular simulations of sorption of such gases within metal–organic materials, or MOMs. MOMs are solid, 3D crystalline materials that are constructed with organic ligands linked to metal-containing clusters.They offer great potential as H2 storage, CO2 capture and CO2/CH4/N2/O2 separation platforms.Additionally, they are lightweight, can be intelligently engineered to have large surface areas and can be assembled from molecular building blocks with desired chemical functionality.Computation is a highly effective tool for this, and could lead to the discovery of new, useful MOMs.
Space Group Software and Methods
MPMC (Massively Parallel Monte Carlo) is an open-source production originally authored by Jonathan L. Belof and currently maintained by Keith McLaughlin, Brant Tudor, Christian R. Cioce, Adam Hogan, Douglas Franz and other members of the Space Research Group. Please see the Wikipedia page for more detailed information.
Coming soon: MCMD (Monte Carlo / Molecular Dynamics) is a free-standing extension of MPMC that is in ongoing development.
The Space group makes our simulation methods, code, and configuration files available to parties interested in using or evaluating our software and methods. The Space group maintains a library of test input and output data to facilitate adoption of our codes. We are happy to provide assistance when possible in using MPMC.
The Space Group is honored to maintain a close collaboration with Dr. Michael Zaworotkoand his group of highly talented researchers. Dr. Zaworotko serves as Bernal Chair of Crystal Engineering & Science Foundation of Ireland Research Professor at the University of Limerick.He is a world leader in the fields of crystal engineering & MOMs, and the partnership has resulted in several notable works including a recent publication in Nature.