Erika Merschrod is a professor of chemistry at Memorial University and an expert in the field of materials science. She designs, optimizes and tests new materials that respond to the environment in particular ways.
Merschrod and her colleagues design, manufacture and study large molecules that have complex structures contained within them – particularly materials that form films. They look for unique properties that can be used to develop useful products – properties such as colour changes that happen when the films come in contact with other substances. The group then uses those properties to design coatings that can be used in applications like antifouling coatings, sensors and medical tissue development.
Modelling the properties of a film, as opposed to an individual molecule, is a complicated process. “Once molecules touch each other, they behave differently than they would if they were just single molecules,” says Merschrod.
While Merschrod ultimately tests the materials she develops in a wet lab, she says computer modelling is also essential to the process. “Modelling is crucial. It might take us 10 or 12 steps to develop a material. That can take a lot of time in a lab. If you can use computer modelling to predict ahead of time the kinds of materials you’re going to produce, that can save a lot of time.”
“We focus on sensing capabilities, things like colour changes that the molecules help to amplify. One of the questions we try to answer is how do you transform a chemical event into something a human can see. If we can answer that question we can develop materials that detect trace elements that a layperson can use.”
“We also develop hierarchical materials computationally. Constructing a multi-scale system is not trivial because of the computational cost, but this forces us to consider and test what the important features of a given system are.”
Merschrod says that the ACENET system is useful even to scientists who don’t have a background in computing. “ACENET has a real service oriented approach. That’s one reason it works so well. It’s designed to help real high performance users but it also has a core group of users who are not theorists. It works because the focus is on ease of use; because of the excellent support staff. That support means that my students don’t have to be experts to use it.”