Organisation/Company University College Dublin Research Field Chemistry Researcher Profile First Stage Researcher (R1) Application Deadline 1 May *********:00 (UTC) Country Ireland Type of Contract To be defined Job Status Full-time Hours Per Week To be defined Is the job funded through the EU Research Framework Programme?
Not funded by a EU programme Is the Job related to staff position within a Research Infrastructure?
No
Offer Description
One doctoral (PhD) position (4 years) is available to work in the CoReACTER within the School of Chemistry at University College Dublin.
The doctoral student will be supervised by EWCSS, an Assistant Professor in the School of Chemistry.
This position is intended to begin
September 1, ****
.
Complete applications submitted on or before
May 1, ****
will receive full consideration.
The aim of this project is to develop a fundamental understanding of
cross-talk reaction mechanisms
in electrochemical systems, with a primary focus on
Li-ion and Na-ion batteries
.
Cross-talk occurs when reductive products formed at the battery's negative electrode transport to the positive electrode and/or oxidative products formed at the battery's positive electrode transport to the negative electrode via some combination of diffusion, migration, and convection.
Once at the opposite electrode, these products engage in further reactivity, frequently hampering electrochemical performance.
Although cross-talk is recognized as an important process in many electrochemical systems, including metal-ion batteries, little is known about cross-talk mechanisms.
In this project, the student will use
multi-scale modeling
, combining elementary reaction mechanisms with mesoscale and continuum-scale multiphysics simulations to study the time evolution of battery electrolytes and interphases.
This project will involve
developing multi-scale simulation methods
, but technical aims related to
mitigating electrolyte degradation and improving battery stability
are also important.
Extensions to electrochemical systems beyond metal-ion batteries (e.g., electrocatalysis, electro-organic synthesis) are possible.
Note that this is a purely computational and theoretical position, with no laboratory or experimental component.
One scholarship with a stipend of €25,000 per annum is available for 4 years for the successful applicant.
Fees will be also covered.
There will be a requirement to teach in undergraduate laboratories and tutorials as part of the scholarship.
Tasks:
The successful candidate will be involved in:
Applying
first-principles and machine learning-based atomistic simulations
to predict (electro)chemical reaction pathways
Designing and implementing multi-scale electrochemical simulations
combining elementary reaction mechanisms with multi-phase mesoscale and/or continuum-scale simulations
Contributing to and maintaining
open-source software packages
related to reaction pathway analysis, mesoscale and/or continuum-scale modeling, and automated simulation and analysis workflows
Developing a detailed mechanistic understanding of the interactions between oxidative and reductive processes in metal-ion batteries
Communicating scientific findings publicly
through formal (e.g., preprints, journal articles, conference posters, and presentations) and informal avenues
Desired Qualifications:
We are looking for candidates who:
Hold Bachelor's (required) or Master's (preferred) degrees in chemistry, chemical engineering, materials science and engineering, or a related field;
Emphasize teamwork, collaboration, and building positive community;
Have experience in software development/engineering in at least one general-purpose programming language (e.g., Python, Julia, C/C++, Fortran, Rust).
Experience with scientific, numerical, and/or GPU programming is a plus;
Have prior experience with electrochemistry and/or energy storage devices;
Have skills or experience related to chemical thermodynamics, kinetics, and (especially mass and charge) transport;
Are familiar with chemical simulation techniques, including but not limited to density functional theory, molecular dynamics, (kinetic) Monte Carlo modeling, finite-element modeling, and multi-scale or multiphysics simulations;
Hold values such as honesty, modesty, collectivism, justice, kindness, and curiosity and are committed to the ethical practice of science;
Have skills in (scientific) written and oral communication and want to apply these skills to share research findings;
Candidates who do not meet all of these criteria should not feel discouraged.
If you are interested in the project and committed to learning and growth, please feel free to apply.
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