Research

The Space Group is honored to maintain a close collaboration with Dr. Michael Zaworotko and 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.


NSF Funded Featured Work in Nature

The following animation showcases the preferential sorption of CO2 over N2 for a SIFSIX MOM, work that was published in Nature (Nugent et. al., Nature. 2013, 495, 80-84):

The metal-organic material SIFSIX-3-Zn shows high selectivity of CO2 (red molecules) over N2 (blue molecules).
Animation credit: Christian R. Cioce




PRF Funded Petroleum Research—grant authored by Adam Hogan and Brian Space!





Featured Article in Advances in Engineering

Figure Legend: The a-axis view of the 2 × 2 × 2 system cell of the metal-organic material (MOM), dia-7i-1-Co, showing multiple representations of methane (CH4) sorbed in the small pores of the framework. The system is shown using licorice representation with the exception of the central region of the framework and all CH4 molecules are depicted using space filling van der Waals illustration. Atom coloring corresponds to: C = gray, H = silver, O = red, N = blue, Co = pink; with the exception of the CH4 molecules sorbed in the central region which are colored green for visual clarity.




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.