Innovation grows in the Allegheny Mountains

University of Pittsburgh-Johnstown enjoys a rural environment high above the Conemaugh Valley, but the school shares the mission of innovation at the heart of Pitt’s urban campus. Pitt-Johnstown faculty are expanding advanced computing for research and teaching, and the Center for Research Computing plays a central role.

“We want to broaden computation across science and engineering with students working both on laptop-size projects and also on the CRC cluster,” says Chemistry Department Chair Lisa Bell-Loncella. “Our faculty and students are interested in applications from bioinformatics to advanced sequencing in botany.” Some researchers already use CRC, and Bell-Loncella expects that number to grow. Research assistant professor and CRC consultant Shervin Sammak presented the center’s introductory training workshop at Pitt-Johnstown for the first time this fall.

Pitt-Johnstown’s investments in science and engineering include a renovated Engineering and Science Center and an entirely new chemical engineering wing with integrated lab and simulation facilities. The Chemical Engineering Department – created only in 2015 – now has nearly 100 students. Enrollment more than doubled in the past two years.

Bell-Loncella is eager to collaborate with CRC. She and associate chemistry professor Tom Malosh work with students modeling chemical compounds of the element ruthenium. Simulating atomic-level interactions between large molecules – with 60 to 100 atoms or more – requires computational power not available locally.

She explains. “Right now, we run jobs on a local UPJ lab network. Using only our own resources, the time required for some calculations is greater than 24 hours. Computers in the chemistry labs are restarted every night. Any jobs that are running get disrupted – we need to physically disconnect the computer from the network so that the calculation will continue to run. We’ll certainly benefit from CRC – with that computing power, we’ll be able to run most calculations in less than 24 hours. And if the job takes longer, we won’t have to unplug the computer.”

Other chemistry faculty – several of whom received PhDs at Pitt – work on projects ranging from green chemistry to ribosomal plant RNA and potential treatments for Ebola.

A common misconception about Pitt-Johnstown is that undergraduate students attend for a few years then transfer to the Oakland campus. That doesn’t hold up to experience.

“Most students stay four years,” points out Ramesh Singh, assistant professor of chemical engineering. “They like a small campus. Maybe they’re uncomfortable in the big city and want a place that is quieter and green.” UPJ’s campus comprises hundreds of acres of woods crisscrossed by trails. The campus is certified as a wildlife sanctuary; birds abound, and students receive occasional bear alerts.

“And there is lots of parking,” Singh laughs. “Parking in Oakland can be a shock.” Out of more than 630 students in the Engineering Department in 2018-2019, only a small fraction transferred to main campus at the end of the year.

Pitt-Johnstown supports active undergraduate research programs. An annual fall symposium includes work by faulty who have received research funding, as well as students involved in faculty projects and students working in the NSF Research Experience for Undergraduates program. An annual spring symposium presents student senior projects and faculty-mentored projects.

Singh’s relationship with CRC began with J. Karl Johnson, William Kepler Whiteford Professor in chemical and petroleum engineering and an associate director of CRC, who introduced Singh to CRC and invited him to join the center’s advisory committee.

Singh and his undergraduate students have since published two papers as co-authors based on research carried out in collaboration with CRC. Their most recent publication in the September Journal of Molecular Modeling presents a molecular dynamics simulation of the effects of carbon-dioxide and water on the behavior of shale gas.

Singh explains. “We investigated the effects of CO2 and H2O on the molecular behavior of shale gas  confined in nano-size pores. That behavior is a critical aspect of extracting shale gas by fracturing, or fracking. Right now H2O is the main component of the fracturing fluid. Our work has the potential to improve those existing water-based technologies. But our work also proposes that carbon dioxide could potentially replace water in shale gas extraction – which could have important environmental implications.”

“Computational experience helps make students attractive candidates to employers, but we also have students who become interested in going further with research,” Singh explains. “Collaboration with researchers on the main campus and the experience of working with advanced computing will only contribute to their interest. The future for computational research at UPJ is bright.”

Brian Connelly
Pitt Center for Research Computing