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Machine Learning for the Discovery of Metal-Organic Frameworks for Hydrogen Storage Applications

机器学习用于发现储氢应用的金属有机框架

基本信息

批准号：
NE/V019457/1
负责人：
Peter Clough
金额：
$ 1.67万
依托单位：
CRANFIELD UNIVERSITY
依托单位国家：
英国
项目类别：
Research Grant
财政年份：
2021
资助国家：
英国
起止时间：
2021 至无数据
项目状态：
已结题

来源：
https://gtr.ukri.org/projects?ref=NE%2FV019457%2F1
关键词：
Machine Learning Discovery Metal Organic

项目摘要

EPSRC : Paula Nkulikiyinka : EP/R513027/1Metal-organic frameworks (MOFs) are a class of crystalline materials with ultrahigh porosity and high surface areas. With these properties, along with variability for both the organic and inorganic components of their structures, MOFs are of interest for potential applications in clean energy, most significantly as storage media for gases such as hydrogen and methane, and as high-capacity adsorbents to meet various separation needs. The use of quantitative structure-property/activity relationships (QSPRs - a form of machine learning) is an emerging and helpful mathematical tool that allows the link between physical or chemical properties to predict the behaviour or desired characteristic of a molecule. The purpose of this study is to exploit both fields in order to obtain the optimal MOF for hydrogen storage, as well as investigating what parameters affect the hydrogen uptake capabilities. Following the screening of optimal MOFs, they will be synthesized in the lab to test performance and validate the methodology.This research will be conducted by a PhD student (Paula Nkulikiyinka, who is funded by an EPSRC DTP grant) in collaboration with Dr A Howarth's research group at Concordia University, Canada. The research proposal has been discussed and agreed by both Dr Clough and Dr Howarth.

EPSRC：Paula Nkulikiyinka：EP/R513027/1金属有机骨架（MOFs）是一类具有高孔隙率和高表面积的结晶材料。由于这些性质，沿着其结构的有机和无机组分的可变性，M0 F在清洁能源中的潜在应用是令人感兴趣的，最重要的是作为气体如氢气和甲烷的储存介质，以及作为满足各种分离需求的高容量吸附剂。定量结构-性质/活性关系（QSPR-机器学习的一种形式）的使用是一种新兴的有用的数学工具，它允许物理或化学性质之间的联系，以预测分子的行为或所需的特征。本研究的目的是利用这两个领域，以获得最佳的MOF储氢，以及调查什么参数影响氢吸收能力。在筛选出最佳的MOFs后，将在实验室中进行合成，以测试性能并验证方法。这项研究将由一名博士生（Paula Nkulikiyinka，由EPSRC DTP资助）与加拿大康考迪亚大学A Howarth博士的研究小组合作进行。克拉夫博士和豪沃思博士已经讨论并同意了这项研究计划。