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An explorer within the sprawling universe of doable chemical mixtures | MIT Information



The direct conversion of methane gasoline to liquid methanol on the website the place it’s extracted from the Earth holds monumental potential for addressing plenty of vital environmental issues. Creating a catalyst for that conversion has been a important focus for Affiliate Professor Heather Kulik and the lab she directs at MIT.

As necessary as that analysis is, nonetheless, it is only one instance of the innumerable potentialities of Kulik’s work. Finally, her focus is much broader, the scope of her exploration infinitely extra huge.

“All of our analysis is devoted towards the identical sensible aim,” she says. “Particularly, we purpose to have the ability to predict and perceive utilizing computational instruments why catalysts or supplies behave the way in which they accomplish that that we are able to overcome limitations in current understanding or current supplies.”

Merely put, Kulik desires to use novel simulation and machine-learning applied sciences she and her lab have developed to quickly examine the sprawling world of doable chemical mixtures. Within the course of, the crew is mapping out how chemical buildings relate to chemical properties, with a view to create new supplies tailor-made to explicit purposes.

“When you notice the sheer scale of what number of supplies we may or ought to be learning to resolve excellent issues, you notice the one option to make a dent is to do issues at a bigger and sooner scale that has ever been finished earlier than,” Kulik says. “Due to each machine-learning fashions and heterogeneous computing that has accelerated first-principles modeling, we at the moment are capable of begin asking and answering questions that we may by no means have addressed earlier than.”

Regardless of Kulik’s many awards and constant recognition for her analysis, the New Jersey native was not all the time destined to be a scientist. Her mother and father weren’t notably taken with math and science and, though she was mathematically precocious and did arithmetic as a toddler and college-level lessons in center college, she pursued different pursuits into her teenagers, together with inventive writing, graphic design, artwork, and pictures.

Majoring in chemical engineering on the Cooper Union, Kulik says she wished to occupy her thoughts, do one thing helpful, and “make an okay residing.” Chemical engineering was one of many highest-paying professions for undergraduates, she says.

The very first thing she remembers listening to about graduate college was from a instructing assistant in her undergraduate physics class, who defined that being in academia meant “not having an actual job till you’re not less than 30” and dealing lengthy hours.

“I believed that seemed like a horrible thought!” Kulik says.

Fortunately, a few of her classroom experiences on the Cooper union, in addition to encouragement from her quantum mechanics professor, Robert Topper, led her towards analysis.

“Whereas I wished to be helpful, I saved being drawn to those elementary questions of how figuring out the place the atoms and electrons have been situated defined the world round us,” she says. “Finally, I obtained my PhD in computational supplies science to turn into a scientist who works with electrons each day for that purpose. Since what I do hardly appears like a chore, I now have a better appreciation for the truth that this path allowed me to ‘not have an actual job.’”

Kulik credit MIT professor of chemistry and biology Cathy Drennan, whom Kulik collaborated with throughout graduate college, with “serving to me see previous the short-term boundaries that come up in academia” and “displaying me what a profession in science may seem like.” She additionally mentions Nicola Marzari, her PhD advisor, then an affiliate professor within the MIT’s Division of Supplies Science and Engineering, and her postdoc advisor at Stanford College, Todd Martinez, “who gave me a glimpse of what an unbiased profession would possibly seem like.”

Kulik works onerous to cross on her ethics and her concepts about work-life steadiness to college students in her lab, and he or she teaches them to depend on one another, referring to the group as a “tight-knit group all with the identical targets.” Twice a month, she holds conferences at which she encourages college students to share how they’ve provide you with options when working by analysis issues. “We will every see and study from completely different problem-solving methods others within the group have tried and assist one another out alongside the way in which.”

She additionally encourages a lightweight ambiance. The lab’s net web page says its members “embrace very #random (however most likely pretty uncool) jokes in our Slack channels. We’re computational researchers in any case!”

“We prefer to hold it lighthearted,” Kulik says.

Nonetheless, Kulik and her lab have achieved main breakthroughs, together with altering the method to computational chemistry to make the way in which multiscale simulations are arrange extra systematic, whereas exponentially accelerating the method of supplies discovery. Through the years, the lab has developed and honed an open-source code referred to as molSimplify, which researchers can use to construct and simulate new compounds. Mixed with machine-learning fashions, the automated technique enabled by the software program has led to “structure-property maps” that designate why supplies behave as they do, in a extra complete method than was ever earlier than doable.

For her efforts, Kulik has gained grants from the MIT Vitality Initiative, a Burroughs Wellcome Fund Profession Award on the Scientific Interface, the American Chemical Society OpenEye Excellent Junior School Award, an Workplace of Naval Analysis Younger Investigator Award, a DARPA Younger School Award and Director’s Fellowship, the AAAS Marion Milligan Mason Award, the Bodily Chemistry B Lectureship, and a CAREER award from the Nationwide Science Basis, amongst others. This yr, she was named a Sloan Analysis Fellow and was granted tenure.

When not onerous at work on her subsequent accomplishment, Kulik enjoys listening to music and taking walks round Cambridge and Boston, the place she lives within the Beacon Hill neighborhood together with her accomplice, who was a fellow graduate pupil at MIT.

Every year for the previous three to 4 years, Kulik has spent not less than two weeks on a wintertime trip in a sunny local weather.

“I replicate on what I’ve been doing at work in addition to what my priorities could be each in life and in work within the upcoming yr,” she says. “This helps to tell any selections I make about learn how to prioritize my time and efforts every year and helps me to verify I’ve put every part in perspective.”

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