CCL Home Page
Up Directory CCL 22.06.26 Ph.D. Positions in Computational Modeling of Soft Materials
From: jobs at (do not send your application there!!!)
To: jobs at
Date: Sun Jun 26 07:41:33 2022
Subject: 22.06.26 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.  Strong candidates will be provided with a waiver 
for free application to our graduate program (
All @ signs were changed to ^^^ to fight spam. Before you send e-mail, you need to change ^^^ to @
For example: change joe^^^ to
Please let your prospective employer know that you learned about the job from the Computational Chemistry List Job Listing at If you are not interested in this particular position yourself, pass it to someone who might be -- some day they may return the favor.
Modified: Sun Jun 26 11:41:33 2022 GMT
Page accessed 652 times since Sun Jun 26 11:51:56 2022 GMT