Q&A
https://doi.org/10.1038/s44286-023-00014-0
A career as a computational chemical engineer
Professor Arthi Jayaraman from
the University of Delaware talks to
Nature Chemical Engineering about
her path to becoming a chemical
engineer, focus on modeling
and simulations, and thoughts
on bridging computational and
experimental research.
Can you tell us about your background and
introduction to chemical engineering?
I was born in Madras (or Chennai) in India,
and grew up in a middle-class family with my
father, mother and elder sister. My mother
and my sister have been my role models and
cheering squad from my early years to my cur-
rent profession, but it is my late father who
gets the credit for introducing me to chemi-
cal engineering at a young age. Growing up,
my father, whose job involved implementing
process control instrumentation in cement
factories, showed me how factories producing
chemicals, materials and formulations used
electronics and computers to maintain desired
plant conditions. I have memories of my father
(then in his early 50s) coming home from work
excited about how he was implementing new
computer hardware and software to automate
process control instrumentation in the factory
he was working in. I clearly remember the spar-
kle in his eyes as he explained all these (then)
innovative ideas that kept him feeling young
and energetic at work. It was through my father
that I had my first positive introduction to an
important sub-field of chemical engineering —
process control and optimization — and the
role of computers in chemical engineering.
What motivated you to eventually lead
your own research group in chemical
engineering?
When I was in high school, my sister, who was
a chemistry PhD student at Princeton, shared
the exciting news of her first peer-reviewed
publication — a first-author paper in Science. I
did not appreciate the monumental nature of
her achievement then; in fact, I recall wonder-
ing, naively, why is she so excited when we too
had our own school’s science magazines that
we could publish in at any time. But the thrill
and excitement in her voice as she was telling
us this good news made a lasting impression
nature chemical engineering
on me. Around the same time, I remember hav-
ing engaging conversations with my sister’s
husband, who enthusiastically shared with me
about his chosen discipline — chemical engi-
neering — and, specifically, about his area of
research in polymer science.
I share all this only to say that my brother-in-
law and my sister passionately describing their
day-to-day activities as a researcher in chemi-
cal engineering and chemistry, respectively,
solidified my own career goals.
Long story short, how I became a chemical
engineer and interested in research was the
direct result of conscious and unconscious
positive influences from extraordinary teach-
ers, my elder sister and her husband, and the
immense commitment and unwavering sup-
port I got from my mother and father so that I
could pursue my educational and professional
dreams. Having support from family and/or
role models is so important for young, aspiring
individuals so they too can realize their true
potential and convert their dreams into reality.
What led you to your current specialization
within chemical engineering?
As a chemical engineering undergraduate in
the Birla Institute of Technology & Science
Pilani (BITS Pilani), India, one of the top-
ranked engineering programs in India, I had
the opportunity to take challenging (yet fun)
courses alongside some of the most brilliant
people I have met in my life. In our first two
years, we took interdisciplinary courses that
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covered common concepts from various engi-
neering disciplines. For example, we took,
among other physical sciences, courses on
computer programming, thermodynamics,
engineering graphics and energy conversion.
Then, in my third and fourth years, I learned
about concepts specific to chemical engi-
neering via the core and elective courses in
my department. In all these courses, I found
immense satisfaction whenever I got to com-
bine computational methods to solve chemi-
cal engineering problems. By the end of my
undergraduate work, I knew for certain that I
wanted to carry on with higher education that
combined computing and chemical engineer-
ing. Naturally, I gravitated towards my doc-
toral thesis involving molecular modeling and
simulations applied to chemical engineering
problems.
Can you tell us about your group’s current
research thrusts?
My research group develops and uses com-
putational methods — molecular modeling,
simulations, theory and machine learning — to
improve polymer design for desired applica-
tions and to create deeper fundamental under-
standing into why a polymer-based material
functions the way it does in any application. To
master the art of molecular modeling, simula-
tions and theory requires strong foundational
knowledge of statistical thermodynamics — a
core chemical engineering subject.
The types of problems we have applied
these computational methods to include:
(1) designing polymer-grafted particles for
target dispersion or aggregation of particles
in polymer nanocomposites; (2) linking poly-
mer chain architecture to the structure and
phase behavior of these polymers in solutions,
blends and neat films; (3) designing new pol-
ymers that can be sustainable alternates to
commodity plastics; (4) understanding how
composition and design of peptide-based
polymers and/or biocompatible synthetic
polymers impact the phase transition(s) and
structural arrangements within materials
used in biomedical applications; (5) predict-
ing how chemical substitution in bioderived
Credit: Arthi Jayaraman
polymers impacts their solubility in water and
their structure in formulations, and as a result,
their function in food and drug industry appli-
cations; and (6) mimicking nature’s wonders in
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Q&A
biomimetic synthetic materials for achieving
desired optical and physical properties.
In general, computational methods are valu-
able in chemical engineering because they
enable predictions at various scales prior to
doing ‘trial and error’ experiments and/or
provide underlying reasons that can explain
experimental results. In my group, the compu-
tations we do are at the molecular scale, rang-
ing from the atomic to the microscopic scale.
More recently, my group has also been direct-
ing efforts towards innovative data-driven
approaches, motivated partly by the grand
challenges of the Materials Genome Initia-
tive and the push for artificial intelligence for
materials innovation, and partly by the needs
presented by the problems we are tackling.
As a group focused on modeling,
how important is collaboration with
experimentalists?
I think it is very important for computational
groups like mine to work closely with our experi-
mentalist collaborators to make our modeling
work meaningful and valuable to the com-
munity. My group truly enjoys learning from
experimentalists the reality of their problem
(like parameters that influence their meas-
urements that may need to be dialed into our
computations for realism) and the limitations
in experiments (such as what may turn out as the
best material in our simulation may be impos-
sible to make at a laboratory or plant scale).
Another added benefit of collaboration
between computational and experimental
groups is the identification of new problems
and their potential solutions using compu-
tations. This is how my group got interested
in developing machine learning models
and workflows for automating analyses of
microscopy and scattering measurements.
This new research thrust in my group came
about naturally as we learned about the chal-
lenges with manual (and at times, subjective)
interpretation of results from complex, time-
consuming or high-throughput structural
measurements in experiments. As we develop
these data-driven models and workflows, we
have also learned the importance of sharing
open-source codes on my lab github page for
experimentalists to adopt.
Through many such wonderful collabora-
tive experiences, we have learned a valuable
lesson that has become a guiding principle
for researchers in my lab: ‘Every collabora-
tion — the working style of the people and the
problem being tackled — is unique’. Learning
to speak the same language (that is, learning
each other’s terminology) is important to
nature chemical engineering
overcome one of the key barriers to success
in interdisciplinary environments where folks
come from different technical and cultural
backgrounds. Once that language or cultural
barrier is crossed, collaborators can arrive at
more holistic answers to questions than they
would have with isolated approaches.
What advice do you have for early career
researchers who are looking to expand
their network of potential collaborators?
Early career researchers wishing to expand
their network of potential collaborators
should consider attending smaller topical con-
ferences (approximately 100–200 attendees)
that provide plenty of opportunities during
meals and coffee breaks for scientists inter-
ested in similar topics but with complemen-
tary expertise to meet. Many of my fruitful
collaborations nucleated from exciting con-
versations that I had at such conferences.
To support these efforts, institutions (uni-
versities and conference organizers) should
provide financial support to cover some or
all of the travel costs for these researchers
to such conferences in their first few years.
Conference organizers should also consider
ways they can support early career research-
ers who have young families so that they do
not feel the need to choose between family
and networking.
Can you share the guiding principles and/
or core values of your research group?
Here are the three main guiding principles
of my group: (1) identify/develop/select the
appropriate computational approach needed
to answer that scientific question at hand. I
advise students in my group that their quest
for perfection right from the get-go can some-
times hamper progress. So, in many cases, we
may want to start with simpler (generic) mod-
els and then learn from comparison to experi-
ments what additional complexity we need to
bring into the model to make it appropriate for
the problem at hand; (2) work hard and play
hard to balance work and life. Work–life bal-
ance is something I did not think about or even
appreciate when I was a student, postdoctoral
researcher and assistant professor (the first
stage in academic positions in the US system).
This has finally changed for the better. Over
the last ten years, I have become better at
practicing this ‘work hard, play hard’ motto. I
strongly encourage my team members to take
regular breaks from work and enjoy vacations
without thinking about work. I have found that
this disciplined practice of taking breaks not
only makes us all happier in general, but also
improves our creativity once we return to
work; and (3) appreciate every win — big or
small — along the way. The journey towards
a solution to a problem is as important as the
solution itself. As we all know, in most cases, we
learn many useful lessons along the way to the
destination. I have been training members in
my group to celebrate every win along the way,
small or big, so that they can appreciate what
they are learning and accomplishing during
their time on my team. This also helps us with
a better perspective and attitude when we face
a string of ‘losses’ (however you define a loss).
How has the discipline evolved since you
first started your career? What guidance
do you give to a prospective student who is
considering chemical engineering?
Traditionally, chemical engineering can be
defined as a discipline that takes materials
and chemical processes from the lab scale to
industrial/plant scale. To effectively bridge
such varied scales, a chemical engineer needs
to consider the materials and energy balances,
underlying thermodynamics, kinetics, trans-
port (mass, heat and momentum) phenomena,
process economics, process design and pro-
cess control. In my opinion, this traditional
definition of chemical engineering still holds
today. However, in the past couple of dec-
ades, the breadth of chemical engineering has
grown with the addition or expansion of new
areas like artificial intelligence and synthetic
biology. My personal view of chemical engi-
neering is that it is a confluence of chemistry
(including biochemistry), physics, computers
and mathematics applied towards engineering
spanning the molecular to plant scales.
Chemical engineers solve all types of real-
life problems — be it ordinary everyday prob-
lems (like making the next best formulation
for personal care) or major global challenges
(such as developing drugs for various diseases
and pandemics and sustainable solutions for
environmental issues). I am constantly seeing
solutions to these challenges stemming from
innovative work done by chemical engineers
around the world. So, my advice to students
considering chemical engineering is this: if
you truly enjoy learning new skills and want
to apply that broad skillset to solve some con-
temporary problems in the world to problems
blending, to different extents, chemistry,
physics, computing, mathematics and biol-
ogy, you should choose chemical engineering.
Interviewed by Alessio Lavino
Published online: 11 January 2024
Volume 1 | January 2024 | 16–17 | 17