An explorer within the sprawling universe of attainable chemical combos | MIT Information


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

As vital as that analysis is, nevertheless, it is only one instance of the innumerable prospects of Kulik’s work. In the end, her focus is much broader, the scope of her exploration infinitely extra huge.

“All of our analysis is devoted towards the identical sensible purpose,” she says. “Particularly, we goal 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 will overcome limitations in current understanding or present supplies.”

Merely put, Kulik needs to use novel simulation and machine-learning applied sciences she and her lab have developed to quickly examine the sprawling world of attainable chemical combos. Within the course of, the workforce is mapping out how chemical buildings relate to chemical properties, in an effort to create new supplies tailor-made to explicit functions.

“When you notice the sheer scale of what number of supplies we might or must be finding out to unravel excellent issues, you notice the one strategy to make a dent is to do issues at a bigger and quicker scale that has ever been achieved earlier than,” Kulik says. “Due to each machine-learning fashions and heterogeneous computing that has accelerated first-principles modeling, we are actually capable of begin asking and answering questions that we might 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 dad and mom weren’t significantly concerned about 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 artistic writing, graphic design, artwork, and pictures.

Majoring in chemical engineering on the Cooper Union, Kulik says she needed to occupy her thoughts, do one thing helpful, and “make an okay dwelling.” 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 educating assistant in her undergraduate physics class, who defined that being in academia meant “not having an actual job till you’re at the least 30” and dealing lengthy hours.

“I assumed that gave the impression of 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 needed to be helpful, I saved being drawn to those basic questions of how understanding the place the atoms and electrons have been situated defined the world round us,” she says. “In the end, I obtained my PhD in computational supplies science to turn into a scientist who works with electrons day-after-day for that motive. Since what I do rarely looks like a chore, I now have a higher 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 obstacles that come up in academia” and “exhibiting me what a profession in science might appear to be.” 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 impartial profession may appear to be.”

Kulik works exhausting to go 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 are able to every see and be taught 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 environment. The lab’s internet web page says its members “embrace very #random (however most likely pretty uncool) jokes in our Slack channels. We’re computational researchers in spite of everything!”

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

Nonetheless, Kulik and her lab have achieved main breakthroughs, together with altering the strategy 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 known 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 specify why supplies behave as they do, in a extra complete method than was ever earlier than attainable.

For her efforts, Kulik has received 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 12 months, she was named a Sloan Analysis Fellow and was granted tenure.

When not exhausting 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 associate, who was a fellow graduate scholar at MIT.

Annually for the previous three to 4 years, Kulik has spent at the least two weeks on a wintertime trip in a sunny local weather.

“I mirror on what I’ve been doing at work in addition to what my priorities is perhaps each in life and in work within the upcoming 12 months,” she says. “This helps to tell any selections I make about how you can prioritize my time and efforts annually and helps me to ensure I’ve put every part in perspective.”