Abstract
Evaluation of chemical and physical properties of nanomaterials is of critical importance in a broad variety of nanotechnology researches. There is an increasing interest in computational methods capable of predicting properties of new and modified nanomaterials in the absence of time-consuming and costly experimental studies. Quantitative Structure- Property Relationship (QSPR) approaches are progressive tools in modelling and prediction of many physicochemical properties of nanomaterials, which are also known as nano-QSPR. This review provides insight into the concepts, challenges and applications of QSPR modelling of carbon-based nanomaterials. First, we try to provide a general overview of QSPR implications, by focusing on the difficulties and limitations on each step of the QSPR modelling of nanomaterials. Then follows with the most significant achievements of QSPR methods in modelling of carbon-based nanomaterials properties and their recent applications to generate predictive models. This review specifically addresses the QSPR modelling of physicochemical properties of carbon-based nanomaterials including fullerenes, single-walled carbon nanotube (SWNT), multi-walled carbon nanotube (MWNT) and graphene.
Keywords: Nano-QSPR, Physiochemical properties, Fullerenes, SWNTs, MWNTs, Graphene.
Graphical Abstract
Current Topics in Medicinal Chemistry
Title:Nano-QSPR Modelling of Carbon-Based Nanomaterials Properties
Volume: 15 Issue: 18
Author(s): Maryam Salahinejad
Affiliation:
Keywords: Nano-QSPR, Physiochemical properties, Fullerenes, SWNTs, MWNTs, Graphene.
Abstract: Evaluation of chemical and physical properties of nanomaterials is of critical importance in a broad variety of nanotechnology researches. There is an increasing interest in computational methods capable of predicting properties of new and modified nanomaterials in the absence of time-consuming and costly experimental studies. Quantitative Structure- Property Relationship (QSPR) approaches are progressive tools in modelling and prediction of many physicochemical properties of nanomaterials, which are also known as nano-QSPR. This review provides insight into the concepts, challenges and applications of QSPR modelling of carbon-based nanomaterials. First, we try to provide a general overview of QSPR implications, by focusing on the difficulties and limitations on each step of the QSPR modelling of nanomaterials. Then follows with the most significant achievements of QSPR methods in modelling of carbon-based nanomaterials properties and their recent applications to generate predictive models. This review specifically addresses the QSPR modelling of physicochemical properties of carbon-based nanomaterials including fullerenes, single-walled carbon nanotube (SWNT), multi-walled carbon nanotube (MWNT) and graphene.
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Cite this article as:
Salahinejad Maryam, Nano-QSPR Modelling of Carbon-Based Nanomaterials Properties, Current Topics in Medicinal Chemistry 2015; 15 (18) . https://dx.doi.org/10.2174/1568026615666150506145017
DOI https://dx.doi.org/10.2174/1568026615666150506145017 |
Print ISSN 1568-0266 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4294 |
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