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Date: Fri Aug 27 11:24:23 2021
Subject: 21.08.27 Ph.D. Positions in Computational Modeling of Soft Materials
The Turner Lab at The University of Alabama (Tuscaloosa, AL, USA) is seeking
multiple Ph.D. students to work on modeling projects related to molecular
simulation and multi-scale modeling.  The projects involve molecular
dynamics (MD) simulations, Monte Carlo (MC) methods, density-functional
theory (DFT), and the development of advanced kinetic Monte Carlo (KMC)
simulation tools, so strong programming skills and previous computational
experience are desired.  Ph.D. students are provided a competitive stipend, 
as well as free tuition and health insurance.  Several different research
projects are currently available for students to pursue, and each of the 
projects is sponsored by a federal agency (National Science Foundation, 
U.S. Department of Energy, etc.) or by private industry.  Furthermore, 
each project involves close interaction with experimental collaborators.  

Current topics include:

1. Molecular Design of Solvents for Directional Solvent Extraction of 
High-Salinity Brines.  The energy efficiency and selectivity of directional 
solvent extraction can surpass typical distillation or membrane systems, 
leading to realistic and environmentally-friendly approaches for water 
purification.  Molecular simulations are being used to guide the design of 
high-performance solvents that also have very low toxicity and low cost, 
leading to practical implementation in many different situations.

2. Structural and Performance Behavior of Ionenes.  Ionenes (i.e., 
cationic polymers formed from condensation reactions) are an emerging 
class of polymers that can be used in polymeric membrane applications.  
Furthermore, composite membrane materials can be formed by combining 
ionenes with ionic liquids, providing a highly-tunable platform for 
performing molecular separations.  Simulation are being used to guide 
the development of ionene composition and structure, as well as suggest 
ideal pairings with different ionic liquids, in order to generate highly 
selective membrane materials.

3. Upcycling End-of-Life Plastic Waste.  Once in the environment, 
plastic wastes are prone to form smaller particles known as microplastics,
release toxic plasticizers and additives, and affect plant and animal life
at all levels. Polyethylene (PE), polypropylene (PP), poly(vinyl 
chloride) (PVC), and polyethylene terephthalate (PET) make up the large 
majority of this waste, and are thus the primary plastics polluting the 
environment. We are developing routes to upcycle (rather than recycle) 
these wastes into value-added products by performing molecular-level 
simulations of solvent design and molecular-based separation strategies.

4. Designing Thin Films for Barrier and Lubrication Applications.  
As mechanical devices shrink, and design requirement evolve, there is a 
growing need to develop molecular-level strategies for growing atomically 
precise thin films.  These films can act as gas permeation barriers to 
protect against oxidation or as mechanical barriers for tribological and 
lubrication applications.  Multi-scale modeling tools are being developed 
to connect atomistic models to the experimental synthesis, in order to 
create rational design strategies.
Interested candidates should contact Prof. C. Heath Turner 
(hturner-$ with their CV and a statement of interest and 
motivation in a combined PDF document.  Applicants will be reviewed on a 
rolling basis (deadline: Nov. 15, 2021).  Strong candidates will be provided
with a waiver for free application to our graduate program 
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