TY - JOUR
T1 - Sustainable Nanotechnology
T2 - Opportunities and Challenges for Theoretical/Computational Studies
AU - Cui, Qiang
AU - Hernandez, Rigoberto
AU - Mason, Sara E.
AU - Frauenheim, Thomas
AU - Pedersen, Joel A.
AU - Geiger, Franz
N1 - Funding Information:
The work has been supported by the grant from the National Science Foundation CHE-1503408. We also thank Gene Chong, Caley Allen, Leili Zhang, Xu Huang, and Professor Wonpil Im for assistance in preparation of the figures.
Publisher Copyright:
© 2016 American Chemical Society.
PY - 2016/8/4
Y1 - 2016/8/4
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.jpcb.6b03976
DO - 10.1021/acs.jpcb.6b03976
M3 - Article
C2 - 27388532
AN - SCOPUS:84982816907
VL - 120
SP - 7297
EP - 7306
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
SN - 1520-6106
IS - 30
ER -