The University of Southampton
University of Southampton Institutional Repository

Energy-Structure-Function maps: cartography for materials discovery

Energy-Structure-Function maps: cartography for materials discovery
Energy-Structure-Function maps: cartography for materials discovery
Some of the most successful approaches to structural design in materials chemistry have exploited strong directional bonds, whose geometric reliability lends a predictability to solid state assembly. For example, metal-organic frameworks are an important design platform in materials chemistry. By contrast, the structure of molecular crystals is defined by a balance of weaker intermolecular forces, and small changes to the molecular building blocks can lead to large changes in crystal packing. Hence, empirical rules are inherently less reliable for engineering the structures of molecular solids. Energy–structure–function (ESF) maps are a new approach for the discovery of functional organic crystals. These maps fuse crystal structure prediction with the computation of physical properties to allow researchers to choose the most promising molecule for a given application, prior to its synthesis. ESF maps were used recently to discover a highly porous molecular crystal that has a high methane deliverable capacity and the lowest density molecular crystal reported to date (ρ = 0.41 g cm-3, SABET = 3,425 m2 g-1). We review progress in this field with emphasis on the future opportunities and challenges for a design strategy based on computed ESF maps.
1521-4095
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Cooper, Andrew I.
a2b52dcb-6d7c-425a-a158-73ecd1938d17
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Cooper, Andrew I.
a2b52dcb-6d7c-425a-a158-73ecd1938d17

Day, Graeme M. and Cooper, Andrew I. (2017) Energy-Structure-Function maps: cartography for materials discovery Advanced Materials (doi:10.1002/adma.201704944).

Record type: Article

Abstract

Some of the most successful approaches to structural design in materials chemistry have exploited strong directional bonds, whose geometric reliability lends a predictability to solid state assembly. For example, metal-organic frameworks are an important design platform in materials chemistry. By contrast, the structure of molecular crystals is defined by a balance of weaker intermolecular forces, and small changes to the molecular building blocks can lead to large changes in crystal packing. Hence, empirical rules are inherently less reliable for engineering the structures of molecular solids. Energy–structure–function (ESF) maps are a new approach for the discovery of functional organic crystals. These maps fuse crystal structure prediction with the computation of physical properties to allow researchers to choose the most promising molecule for a given application, prior to its synthesis. ESF maps were used recently to discover a highly porous molecular crystal that has a high methane deliverable capacity and the lowest density molecular crystal reported to date (ρ = 0.41 g cm-3, SABET = 3,425 m2 g-1). We review progress in this field with emphasis on the future opportunities and challenges for a design strategy based on computed ESF maps.

Text adma.201704944_revised_final - Accepted Manuscript
Restricted to Repository staff only until 22 September 2018.
Text Day_et_al-2017-Advanced_Materials - Version of Record
Available under License Creative Commons Attribution.
Download (7MB)

More information

Accepted/In Press date: 22 September 2017
e-pub ahead of print date: 4 December 2017

Identifiers

Local EPrints ID: 415265
URI: http://eprints.soton.ac.uk/id/eprint/415265
ISSN: 1521-4095
PURE UUID: ed66b08f-8365-4f5a-a683-f19688751bf5
ORCID for Graeme M. Day: ORCID iD orcid.org/0000-0001-8396-2771

Catalogue record

Date deposited: 06 Nov 2017 17:30
Last modified: 04 Dec 2017 17:30

Export record

Altmetrics

Contributors

Author: Graeme M. Day ORCID iD
Author: Andrew I. Cooper

University divisions

Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton: eprints@soton.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of http://eprints.soton.ac.uk/cgi/oai2

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.

×