Chemical Engineering

ChemE Seminar with Rigoberto Hernandez #1: Research

November 11, 2020

9:50 a.m. - 11:10 a.m. ET

Details

Join the Chemical Engineering Department for a seminar with Rigoberto Hernandez of Johns Hopkins University. Hosted by CMU ChemE Department Head Anne Robinson.

Hernandez will be presenting two seminars over two days. This first one will be about his research.

The passcode for this meeting is 161546.

Abstract

Title: Spiral feedback between computation and experiment at the nano-bio interface

The nanoparticles we make today to address problems in energy and human health will enter the environment tomorrow. Will they be benign or will they lead to deleterious downstream effects to our environment? Will those impacts change as the nanoparticles are transformed through their interaction with organisms or the environment? The Center for Sustainable Nanotechnology is developing and benchmarking design principles for sustainable nanoparticles. Our group contributes the theoretical and computational frameworks to bridge the molecular scale structure and motion to macro and meso scale behavior of nanoparticles in complex environments. At the molecular to meso scale, this includes contact of nanoparticles with model membranes and other constituents found in the cellular matrix. Our toolkit includes molecular dynamics, enhanced sampling, nonequilibrium statistical mechanics, coarse-graining, and machine learning. We will describe the spiral feedback between simulation and experimental collaborators that we are using to construct design principles for creating devices optimized for high performance and minimal environmental impact.

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