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Multi-scale engineering toolbox for systematic assessment of porous materials in the context of adsorption and membrane separations

用于在吸附和膜分离背景下系统评估多孔材料的多尺度工程工具箱

基本信息

批准号：
EP/N007859/1
负责人：
Lev Sarkisov
金额：
$ 97.43万
依托单位：
University of Edinburgh
依托单位国家：
英国
项目类别：
Research Grant
财政年份：
2016
资助国家：
英国
起止时间：
2016 至无数据
项目状态：
已结题

来源：
https://gtr.ukri.org/projects?ref=EP%2FN007859%2F1
关键词：
Multi scale engineering toolbox systematic

项目摘要

We will integrate structure characterization, molecular simulation and process modelling methods into a single computational toolbox and apply this toolbox to explore the scope and accuracy of multi-scale approaches in the assessment of performance of porous materials in adsorption and membrane separation processes. Separation processes consume about 10-15% of global energy, while high energy cost of carbon capture still presents a major hurdle in the implementation of this technology. Recent discovery of new families of porous materials opens unprecedented opportunities to advance energy efficient adsorption and membrane separations; however the large number of new materials demands a transition from traditional trial-and-error process design to rational selection of materials based on computational screening. In this project, we develop computational tools required for this transition, test them against bench scale experiments, and explore their robustness in screening materials for realistic process configurations. In the latter case, we use portable oxygen concentration technologies as a source of extensive reference data to test computational predictions. At the same time, we use this case as an opportunity to apply multi-scale approaches to explore further optimization of portable oxygen concentrators (POC) to make these medical devices even lighter with longer battery life.

我们将结构表征，分子模拟和过程建模方法集成到一个单一的计算工具箱中，并应用该工具箱来探索多尺度方法在吸附和膜分离过程中多孔材料性能评估的范围和准确性。分离过程消耗约10-15%的全球能源，而碳捕集的高能源成本仍然是该技术实施的主要障碍。最近发现的新系列多孔材料为推进节能吸附和膜分离提供了前所未有的机会;然而，大量的新材料要求从传统的试错工艺设计过渡到基于计算筛选的材料合理选择。在这个项目中，我们开发了这种过渡所需的计算工具，测试他们对实验室规模的实验，并探讨其鲁棒性筛选材料的现实工艺配置。在后一种情况下，我们使用便携式氧气浓度技术作为广泛的参考数据的来源，以测试计算预测。与此同时，我们利用这个案例作为应用多尺度方法的机会，探索进一步优化便携式制氧机（POC），使这些医疗设备更轻，电池寿命更长。

项目成果

期刊论文数量（10）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

A process-level perspective of the impact of molecular force fields on the computational screening of MOFs for carbon capture

DOI：
10.1039/d3ee00858d
发表时间：
2023
期刊：
Energy & Environmental Science
影响因子：
0
作者：
Conor Cleeton;Felipe Lopes de Oliveira;R. Neumann;Amir H. Farmahini;Binquan Luan;M. Steiner;L. Sarkisov
通讯作者：
Conor Cleeton;Felipe Lopes de Oliveira;R. Neumann;Amir H. Farmahini;Binquan Luan;M. Steiner;L. Sarkisov

From Crystal to Adsorption Column: Challenges in Multiscale Computational Screening of Materials for Adsorption Separation Processes