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NMSU chemical engineering doctoral student wins access to supercomputer

Childhood dreams about creating mechanisms and processes set Alma Carolina Escobosa on a path to pursue a Ph.D. in chemical engineering at New Mexico State University. As a result, she is one of five students to earn a competitive fellowship to work on the most powerful academic supercomputer in the world at the Texas Advanced Computing Center.

“The Frontera Computational Science Fellowship is an outstanding opportunity for Carolina,” said her Ph.D. adviser Thomas Manz, associate professor of chemical and materials engineering. “As part of this fellowship, she receives a one-year stipend and tuition allowance while she works towards a Ph.D. degree. She also receives an allocation of 50,000 node-hours on the Frontera supercomputer at the Texas Advanced Computing Center which provides important computational resources for her Ph.D. project.”

The fellowship is funded by the University of Texas at Austin and the National Science Foundation.

“I think early curiosity reflects on one’s ability to solve a problem and that’s engineering,” Escobosa said.

As a child, growing up in Durango, Mexico, she experimented making peels and hand creams.

She earned her undergraduate degree in chemistry with a minor in math from the University of Texas at El Paso before coming to NMSU for her Ph.D.

“Since I liked chemistry and engineering, it was only natural for me to switch. Once I decided that I wanted to pursue a graduate degree, I knew that it had to be chemical engineering—I had no other option,” she said.

Escobasa’s Ph.D. research project is about developing polarizable, flexible force fields to model the interactions of gas molecules with metal-organic frameworks for gas separation applications. MOFs are crystalline porous solids with metallic centers connected by organic molecules with unique abilities, most notably to adsorb, hold and release molecules from their pores.

Manipulation of their versatile porous structure can yield different properties that are useful in numerous application areas such as renewable energy, environmental remediation, sensors and biomedicine.

“Force fields help us better reproduce, computationally, the physical properties of such solids. Two of the characteristics that, historically, had been left out of force-field construction are flexibility and polarizability—the ease with which electron clouds are distorted as a result of interactions. Both, play an important role when performing experiments. If we want computational simulations that better resemble what happens in real life, we need force fields that include these types of motions and interactions,” Escobosa said.

For example, MOFs can be used for separation of and concentration of helium from methane gas, a byproduct of the growing fracking industry.

“This is important because we don’t get helium other ways. Since helium is so light it just goes out into the atmosphere and we have to find ways to trap it,” Escobosa said.

“Scientists will have the ability to run simulations or look for literature that could be useful before even attempting experiments. This, in turn, saves resources in the lab and allows for more educated guesses when attempting experiments. Additionally, this could potentially provide the means to design MOFs that have not been synthesized yet to target specific purposes.”

Escobosa’s goal is to develop a protocol to produce force fields for around 300 MOFs. She spent time this summer at TACC at the University of Texas at Austin to network with other fellows and to receive hands-on training on advanced computing from the TACC personnel. She has a terminal on her own computer through which she can submit jobs in a queue to the Frontera supercomputer.

“I have had the chance to submit a number of calculations to the computer, and so far, it has been surreal to witness the computer’s capability to perform as fast as it does,” she said.   

“We are extremely grateful to TACC, the University of Texas at Austin and the National Science Foundation for funding this fellowship,” said Manz who recommended that Escobosa pursue the fellowship. “Carolina has a bachelor of science in chemistry from UTEP with a math minor. In my view, her strong background in chemistry and mathematics is excellent preparation for doing computational chemistry research.”

Escobosa’s access to Frontera began in June 2022 and will end in May 2023, when she expects to complete her Ph.D. Not surprisingly, she has a plan in place for her future.

“I want to be a professor,” she said. “To make that happen, my short-term goal is to get a post doc which could hopefully help me become a professor one day.”


CUTLINE: New Mexico State University chemical engineering Ph.D. candidate Alma Carolina Escobosa received a fellowship that provides access to the world’s most powerful academic supercomputer. She is developing polarizable, flexible force fields to model the interactions of gas molecules with metal-organic frameworks which can be used in a variety of applications.  (NMSU photo by Nathaniel Bitting)