Faces of HPC: Tai Duc Bui
Tai Duc Bui is currently a chemical PhD student in the department of Chemical Engineering at University College London. There, he researches interfacial phenomena and uses HPC to conduct molecular modelling and simulations at microscopic and macroscopic levels.
Tai worked at the Vietnam Petroleum Institute for 2 years focusing on doing research related to oil and gas processing. He did this at the same time as completing his master’s degree in engineering. He then applied for and received a scholarship for a PhD in Chemical Engineering. He now enjoys using HPC because it allows him to set up experiments that he otherwise might not be able to perform.
Tell us a bit about yourself – where you’re from, what you’ve studied and where, and what some of your outside interests are.
My name is Tai Duc Bui and I am from Vietnam. I currently work at the Department of Chemical Engineering University College London as a PhD student. I did my bachelor’s degree in Chemical Engineering at Ho Chi Minh University of Technology in 2012. I then worked for the Vietnam Petroleum Institute for 2 years focusing on doing research related to oil and gas processing. At the same time, I completed my master’s degree in engineering. Following my passion in academia, I applied for and received a scholarship at University College London for doing PhD in Chemical Engineering which I have been doing since 2014.
When I’m not doing research in my lab, I usually spend time hanging out with my friends during weekends, travelling and taking photos.
What is your current job? Describe what you do in HPC. Is this your main interest, or something you fell into?
As a PhD student at UCL, I currently do research using molecular dynamics simulations to have insights into interfacial phenomena. This is what happens at the place where two different substances meet, and how they interact with each other. I do this for different applications such as flow assurance in gas and oil transportation, nanoporous systems and carbon nanotubes. I prevent oil pipeline spillages by using chemicals which stop impurities in the oil from clumping together and blocking the line. These simulations require powerful computer systems to solve the classical equation of motion for all atoms in the simulated systems at every time step. It is very computationally expensive. For that reason, I use supercomputer systems at UCL, NERSC and ARCHER to conduct these simulations and for data analysis.
How did you become interested in HPC? Briefly describe your path into HPC.
I came to HPC accidentally. I got the scholarship for a project related to understanding mechanism responsible for the performance of substances used to prevent gas and oil pipeline blockage due to gas hydrate formation. To achieve the goal, quantifying behaviours of molecules at nano timescale and length scale is very important. However, it is not an easy task for experimental studies because of the limitation in techniques and equipment. Fortunately, with the aid of HPC, we can conduct molecular modelling and simulations at microscopic and macroscopic levels. These techniques are very powerful. The results can be compared directly with experimental data for validation or can be used to predict behaviours of molecules in simulated systems which cannot be quantified experimentally. Conducting modelling and simulations is also flexible. I can set up the systems without going to the labs. Also, it is safer because direct contact with chemicals and conducting experiments at high temperature and pressure condition are avoided.
As part of this project we want to celebrate the diversity of HPC, in particular to promote equality across the nine “protected” characteristics of the UK Equality Act, which are replicated in world-wide equality legislation. Do you feel an affiliation with this matter, and if so how has this interacted with or impacted your job in the HPC community?
So far, I don’t see any limitation of using HPC services related to these characteristics. For example, in my lab, we have three different research groups who are using HPC. They are from three different continents and have lots of other different characteristics. It’s a good thing because the HPC community is extending and popularising which benefits different fields of science.
Is there something about you that’s given you a unique or creative approach to what you do?
I have had a great ambition for chemistry and chemical engineering since I was in secondary school. Having a good background in chemistry and chemical engineering makes it much easier for me to deal with new problems. Good prediction and explanation of the output of the simulations are crucial because it helps to save a lot of time finding the final answer. Besides, 2 years in a research centre, where I had the chance to work with different industrial projects, helped me to improve essential skills for conducting research during my PhD life. I consider and approach the problems at different angles and find solutions from different resources.
Were there any challenges when you first entered the field? How have you overcome these, or do they continue to challenge you?
It was challenging at the beginning because I was an experimentalist. I did not know how to conduct simulations and analyse the output because my work requires knowledge of coding in different programming languages such as Fortran, C++, or Matlab. I have overcome these challenges with help from my colleagues and from what I had learnt as an undergraduate. It took me a few months to get familiar with all these things. Attending workshops is also a good way to learn new techniques and improve my knowledge about HPC work.
What’s the best thing about working in HPC?
For me, as a person who has a background in Chemical Engineering, the best thing about working in HPC is that I can conduct simulations and modelling to answer fundamental questions without directly coming into contact with chemicals at severe conditions in a lab. It is also very flexible and time saving so I can do other things that I want. Moreover, by working with HPC I have the chance to attend many conferences to present my results and talk to researchers who are experts in different fields. Through these conferences and talks, I learn more techniques and enrich my knowledge, but more importantly I extend my network to many people not only within the UK. These connections will be the fundamentals for collaborations in the future which are very important for my academic career.
If there’s one thing about HPC you could change, what would it be?
It would be the discrepancy among HPC centres. I conduct simulations in three different HPC centres, and sometimes the software I need is not always available in all centres or the version of it is not the same. I think the connections among HPC centres should be improved nationally and internationally, therefore we can utilize the power of HPC services for conducting sciences.
What’s next for you in HPC – where does your career lead you?
I will continue to take advantage of HPC to conduct multiscale simulations and data analysis. I also would like to learn how to apply machine learning technique to conduct simulations at longer time and length scales while the accuracy is maintained at atomistic level. It is a very powerful technique to predict new features based on a large number of observations or training data set.