Where water filters meet computer modeling: Developing molecular simulations to improve in-home filtration systems

UNC SRP’s Project 5 is focused on identifying ways membrane systems can be better designed and implemented to improve arsenic removal and disposal methods.

Riley Vickers

Dr. Cass Miller

Dr. Cass Miller

Dr. Orlando Coronell

Dr. Orlando Coronell

“Clarifying the fundamental mechanisms required for a membrane to separate arsenic from water is integral to designing new membranes that improve membrane treatment outcomes,” according to Orlando Coronell, PhD, Project 5 lead. “However, the phenomenon of separation occurs at the molecular scale, much too small for in-lab experiments to provide information detailed enough to fully describe the mechanism of separation.”

Researchers working on the project include Cass Miller, PhD, a co-investigator in Project 5 with an expertise in modeling and Riley Vickers, a doctoral student and P5 trainee. Work has included using molecular-scale computer simulations of membrane materials to investigate how exactly membranes function to remove arsenic. The movements and interactions of individual atoms are tracked in these molecular dynamics simulations, allowing researchers to examine how molecular-scale changes to the membrane can influence treatment outcomes.

MPD and TMC reacted together to form the active layer of d membrane.

Example image of simulation modeling the active layer polymer

Coronell explains “By studying the relationships between the molecular structure of membranes and their ability to remove arsenic, we hope to expedite the work of developing membranes of optimized performance, through identification of optimal molecular structures.”

This initiative serves the larger purpose of P5’s mission to develop an in-home filtration device that removes arsenic and other contaminants from well water with minimal contaminated filter waste.

Director: Rebecca Fry, PhD
Deputy Director: Fernando Pardo-Manuel de Villena, PhD
Funding provided by NIEHS grant #P42 ES031007

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