The Center for Simulation and Modeling (SaM) at the University of Pittsburgh is dedicated to supporting and facilitating computational-based research across campus. SaM serves as a catalyst for multidisciplinary collaborations among professors, sponsors modeling-focused seminars, teaches graduate-level modeling courses and provides individual consultation in modeling to all researchers at the University. Our areas of research include: energy and sustainability, nanoscience and materials engineering, medicine and biology, and economics and the social sciences.
SaM Researchers in the News
Dehydration reactions play an important role to convert biomass-derived alcohols (e.g. ethanol) to value-added chemicals (e.g. ethylene, an important building block for the production of polymers). Dehydration chemistry on metal-oxide catalysts has been an area of research for more than half a century now, albeit, with contradictory results. Prof. Mpourmpakis’ group at Pitt developed a theoretical model based on quantum chemical calculations that relates the dehydration activity with key physicochemical properties of the metal oxides (catalysts) and the alcohols (reactants). These descriptors are the catalyst’s surface Lewis acidity (alcohol binding energy on the metals) and basicity (proton affinity of the surface oxygens or hydroxyl-groups) and the carbenium ion stability of the alcohols. The model’s predictions were further verified by dehydration experiments in Prof. Raymond Gorte’s lab at the University of Pennsylvania. The ramification of this simple, but yet very powerful model is that we can apply it to screen a variety of different alcohols and metal-oxide catalysts according to their dehydration activity, avoiding trial-and-error experiments in the lab.
Publication source: http://pubs.rsc.org/en/content/articlelanding/2014/cy/c4cy00632a
Excess electron states
Ken Jordan: Orbitals associated with excess electron states in water clusters. Results from a model Hamiltonian approached developed in the Jordan group.
Karl Johnson: Gases (CO, CO2, and H2) entering the mouth of a metal organic framework nanoporous sorbent. Oxygen atoms are red, carbons are gray, hydrogens are white.
Daniel Zuckerman: An ensemble of polypeptides configurations can be generated by a computer process of “combinatorial growth.” Such a growth process avoids the dynamical bottlenecks of conventional simulations, which can be severe.
Inter-Bone Spacing of Anatomical Joints
Liz Marai: Visualizing dynamic changes in the inter-bone spacing of anatomical joints. Such visualizations help orthopedists discover the mechanism through which badly-healed injuries can lead to a degenerative disease like arthritis.
Polythiophene Undergoing Electron Transfer
Geoff Hutchison: Schematic of a polythiophene undergoing electron transfer to a C60 molecule in a plastic solar cell. Computational studies of the electronic properties of this polythiophene suggest the potential for highly efficient devices.
Lillian Chong: The Chong Lab uses simulations to study protein dynamics. Shown are snapshots from a simulation exhibiting the mechanically-induced unfolding that results from the fusion of two proteins.
Peyman Givi: Modeling turbulence to build more efficient engines. Load balancing at an instance of time during the simulation. 3D turbulent scalar fields (rendered on top left) affect CPU load distribution over solution domain.
H2S, H2Se, and AsH3
Karl Johnson: H2S, H2Se, and AsH3 contaminants adsorbing on a metal oxide surface, Zn2TiO4(010). Sulfur atoms are yellow, selenium orange, arsenic purple, hydrogen white, oxygen red, titanium silver, and zinc atoms are blue.
Understanding genetic components of human disease
The Barmada lab uses data-intensive high-throughput technologies such as microarray-based SNP genotyping and whole exome/whole genome sequencing to investigate the relationship between genetic variation and inherited diseases or traits.