Sciences: Chemical Engineering

Department: Chemical Engineering

Supervising Faculty Members: Michael Shirts

Specialization: In the Shirts group, we design and characterize new materials at the nanoscale through the use of theory and computation. Our focuses include drug design through prediction of physical properties and binding affinities and the design of novel biomimetic materials

Research Focus: We are working with experimental collaborators to understand and improve materials that can be used for desalination and other types of water purification. Our part is to help understand better how the ions in salt move through complex polymer membranes at a molecular level.

Job Description: Students will carry out molecular simulations of salts in polymers, measure the diffusion coefficients, and study the distribution of ions in the system.

Required Skills, Courses, Resources, or Background:  Students should feel comfortable with getting into the details of computing and computers.

Knowledge of Python and the Unix/Linux operating system would be useful.  These are general skills that are applicable in a wide range of computing fields, and would assist the student significantly if they got up to speed on these general subjects before starting.

Calc I, Intro chemistry (AP level or at U.Va.), Intro Computer Science (AP level or at U.Va.)                                                         

What You Will Learn: Students will be able to relate molecular motion to macroscopic observables. Students will be able to run molecular simulation programs and validate the output. Students will be able to understand and relate experimental literature on salt transport to theoretical and simulation predictions.