Study and development of new metal-organic frameworks based membranes for separation of multicomponent gas mixtures

用于分离多组分气体混合物的新型金属有机骨架膜的研究和开发

• 批准号: 2607010
• 金额: --
• 依托单位: University of Nottingham
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2021
• 资助国家: 英国
• 起止时间: 2021 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2607010
• 关键词: Study; development; new; metal; organic

This project is focused on development of new metal-organic frameworks (MOFs) based materials for purification/separation of multicomponent gas mixtures. We perform computational modelling in order to design new MOFs membranes for applications of industrial importance including biogas separation and hydrogen adsorption. We develop atomic-scale computational models directly connected to the sorption of gases under realistic conditions and allowing to address its fundamental aspects at the same time. These models are realized in the frame of multi-level workflow, combining both quantum and classical approaches, which provides an opportunity to investigate sorption behaviour of MOFs at a wide range of pressures. While classical force fields cover the normal-pressure region, quantum-level methods are used to study sorption processes under low-pressures, where classical approaches tend to fail quite miserably. We pay significant attention to implementation of the quantum chemical approaches, since MOFs are well-known to be very challenging objects for quantum theory consideration due to the typical big sizes of unit-cell combined with multireference nature of transition metals d-shell. This is reflected in the fact, that routinely used quantum approaches suffer from convergence problems and low computational effectiveness, when applied to MOFs. Therefore, we plan to develop a hybrid quantum chemical model, based on group function concept, allowing effective separation of the system into part, where multireference effects are essential, and environment, allowing single-reference or even force field treatment. Propose methodology will provide an effective and powerful tool for modeling of MOFs with possible applications going beyond sorption properties.

该项目的重点是开发新的金属有机框架（MOF）的材料，用于纯化/分离多组分气体混合物。我们进行计算建模，以设计新的MOFS膜，以应用工业重要性，包括沼气分离和氢吸附。我们开发了直接连接到现实条件下气体吸附的原子尺度计算模型，并允许同时解决其基本方面。这些模型是在多层工作流程的框架中实现的，结合了量子和经典方法，这为研究MOF在广泛压力下的吸附行为提供了机会。虽然经典力场涵盖了正常压力区域，但使用量子级方法来研究低压下的吸附过程，而经典方法往往会非常惨败。我们非常关注量子化学方法的实施，因为MOF众所周知，由于单位细胞的典型大尺寸与过渡金属D壳的多相位性质相结合，因此对量子理论考虑的对象非常具有挑战性。这反映在这一事实中，当应用于MOF时，通常使用的量子方法遇到了收敛问题和低计算效率。因此，我们计划基于组功能概念来开发混合量子化学模型，从而有效地将系统分为一部分，其中多差异效应是必不可少的，环境，从而允许单参考甚至迫使野外治疗。提出的方法论将为MOF建模有效而强大的工具，其中可能的应用超出了吸附性能。