Journal article
Sustainable Nanotechnology: Opportunities and Challenges for Theoretical/Computational Studies
The journal of physical chemistry. B, Vol.120(30), pp.7297-7306
08/04/2016
DOI: 10.1021/acs.jpcb.6b03976
PMID: 27388532
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.
Details
- Title: Subtitle
- Sustainable Nanotechnology: Opportunities and Challenges for Theoretical/Computational Studies
- Creators
- Qiang CuiRigoberto HernandezSara E MasonThomas FrauenheimJoel A PedersenFranz Geiger
- Resource Type
- Journal article
- Publication Details
- The journal of physical chemistry. B, Vol.120(30), pp.7297-7306
- DOI
- 10.1021/acs.jpcb.6b03976
- PMID
- 27388532
- NLM abbreviation
- J Phys Chem B
- ISSN
- 1520-6106
- eISSN
- 1520-5207
- Publisher
- American Chemical Society
- Grant note
- DOI: 10.13039/100000165, name: Division of Chemistry, award: CHE-1503408
- Language
- English
- Date published
- 08/04/2016
- Academic Unit
- Chemistry
- Record Identifier
- 9983985914202771
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