title: Sustainable Nanotechnology: Opportunities and Challenges for Theoretical/Computational Studies.
abstract: For assistance in the design of the next generation of nanomaterials that are functional and have minimal health and safety concerns, it is imperative to establish causality, rather than correlations, in how properties of nanomaterials determine biological and environmental outcomes. Due to the vast design space available and the complexity of nano/bio interfaces, theoretical and computational studies are expected to play a major role in this context. In this minireview, we highlight opportunities and pressing challenges for theoretical and computational chemistry approaches to explore the relevant physicochemical processes that span broad length and time scales. We focus discussions on a bottom-up framework that relies on the determination of correct intermolecular forces, accurate molecular dynamics, and coarse-graining procedures to systematically bridge the scales, although top-down approaches are also effective at providing insights for many problems such as the effects of nanoparticles on biological membranes.
authors.affiliation: Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin-Madison , 1101 University Avenue, Madison, Wisconsin 53706, United States.
authors.forename: Qiang
authors.initials: Q
authors.lastname: Cui
authors.affiliation: Department of Chemistry, Johns Hopkins University , Baltimore, Maryland 21218, United States.
authors.forename: Rigoberto
authors.initials: R
authors.lastname: Hernandez
authors.affiliation: Department of Chemistry, University of Iowa , E331 Chemistry Building, Iowa City, Iowa 52242-1294, United States.
authors.forename: Sara E
authors.initials: SE
authors.lastname: Mason
authors.affiliation: Bremen Center for Computational Materials Science, Univ of Bremen , D-28359 Bremen, Germany.
authors.forename: Thomas
authors.initials: T
authors.lastname: Frauenheim
authors.affiliation: Departments of Soil Science, Civil & Environmental Engineering, and Chemistry, University of Wisconsin-Madison , 1525 Observatory Drive, Madison, Wisconsin 53706, United States.
authors.forename: Joel A
authors.initials: JA
authors.lastname: Pedersen
authors.affiliation: Department of Chemistry, Northwestern University , 2145 Sheridan Road, Evanston, Illinois 60201, United States.
authors.forename: Franz
authors.initials: F
authors.lastname: Geiger