Abstract
© The Royal Society of Chemistry 2015. In materials design and preparative chemistry, it is imperative to understand the thought and logic behind synthesizing a particular kind of material. Computational modelling can help in this regard by not only optimizing the materials but also by simulating their properties. Furthermore, the experimental results fill the gap addressing complicated practical conditions that can't be covered using theoretical calculations. In this work, we focus on PAF-1 and its derivatives in order to analyse the correlations between the nature of the material (e.g. pore size, surface area, pore volume, functional groups, metal sites, interpenetrated frameworks) and their properties such as gas sorption capacity, molecular recognition and separation.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 11-21 |
| Number of pages | 11 |
| Journal | Mater. Horiz. |
| Volume | 2 |
| Issue number | 1 |
| DOIs | |
| State | Published - 2015 |
| Externally published | Yes |
Bibliographical note
KAUST Repository Item: Exported on 2020-10-01Acknowledged KAUST grant number(s): CRG-1-2012-LAI-009
Acknowledgements: This work was supported by the National Basic Research Program of China (2011CB808703, 2012CB821700), the National Natural Science Foundation of China (Grant no. 91022030, 21261130584, 21390394), the "111" project (B07016), the Award Project of KAUST (CRG-1-2012-LAI-009) and the Ministry of Education, Science and Technology Development Center Project (20120061130012).
This publication acknowledges KAUST support, but has no KAUST affiliated authors.