A fundamental approach to design and decision making of integrated and in-situ catalytic adsorption-reaction processes

集成原位催化吸附反应过程设计和决策的基本方法

• 批准号: EP/D04829X/1
• 负责人: Jhuma Sadhukhan
• 金额: $ 14.29万
• 依托单位: University of Manchester
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2006
• 资助国家: 英国
• 起止时间: 2006 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FD04829X%2F1
• 关键词: fundamental; approach; design; decision; making

This proposal seeks to develop fundamental tools for design and decision making of integrated and in-situ catalytic adsorption-reaction processes. These tools will be generic for applying to integrated design and decision making of catalytic reaction-separation systems. The integrated and in-situ catalytic adsorption-reaction processes have tremendous potential importance in biochemical, chemical and pharmaceutical reactions, especially where these are driven by equilibrium and / or inhibited by other competing reactions, and following the advancements of novel catalytic-adsorptive materials (e.g. zeolites). In these systems integrated and in-situ separation through adsorption of product(s) / stream(s) completes conversion of desired reactions. Thus, they have potential to achieve very high purity, selectivity and yields of high value, low volume products, that make them particularly applicable to (bio)catalytic, enzymatic reactions. The computational tools for designing these systems are rather crude, simple and not relevant to underpin the potential of these processes and experimental tools. This research takes the challenge of establishing fundamental and robust predictive tools based on first principles to assist design and decision making of these processes and analysis and decision making of experimental procedures. The methodology proposed consists of a multi-scale modelling framework and a process design framework. The multi-scale modelling framework will create the precise models of the various parameters associated with the process design framework from fundamental molecular level interactions between catalyst-adsorbent and reactant-adsorbate specie. The process design models will use these parameters in the form of their fundamental stochastic mesoscopic models. The process design framework will adopt a phenomena-based modular representation of process design superstructure, where homogeneous and heterogeneous phenomena will be developed in separate modules. This representation is generic for design and decision making of catalytic reaction-separation systems. A hybrid optimisation employing stochastic and deterministic approaches will be developed to generate a number of design alternatives and decision making from process design superstructures. Several novel, effective and multi-disciplinary technologies will be evolved through this research that link phenomena, models and information across wide scales of complex systems. In multi-scale modelling, kinetic Monte Carlo (MC) simulations and wavelet transform accelerated MC simulations will be employed for microscopic and mesoscopic or coarse grained representations of parameters respectively. The wavelet transform, a loss less data compression tool widely used in image analysis, will be employed for the first time for coarse graining in kinetic modelling. Once these fundamental and generic tools will be established in milestone 1, a special design framework for simulated moving bed adsorptive reactors (SMBR) will be presented in milestone 2. This will be achieved through development of quasi steady state models of SMBR operations and inclusion of these models into the frameworks of milestone 1. This multi-disciplinary research will benefit disciplines like computation, material science, chemistry and chemical engineering. It will also benefit the researchers engaged in high throughput research, experimentation, development and modelling of catalysts, chemicals, materials and pharmaceutical products.

该建议旨在开发用于集成和原位催化吸附反应过程的设计和决策的基本工具。这些工具将是通用的，适用于集成设计和决策的催化反应分离系统。集成和原位催化吸附-反应过程在生物化学、化学和药物反应中具有巨大的潜在重要性，特别是在这些反应由平衡驱动和/或被其他竞争反应抑制的情况下，以及随着新型催化吸附材料（例如沸石）的进步。在这些系统中，通过吸附产物/物流的集成和原位分离完成了所需反应的转化。因此，它们具有实现高价值、低体积产物的非常高的纯度、选择性和产率的潜力，这使得它们特别适用于（生物）催化、酶促反应。设计这些系统的计算工具相当粗糙，简单，与支持这些过程和实验工具的潜力无关。这项研究的挑战是建立基本的和强大的预测工具的基础上的第一原则，以协助设计和决策这些过程和分析和决策的实验程序。所提出的方法包括一个多尺度建模框架和一个过程设计框架。多尺度建模框架将根据催化剂-吸附剂和反应物-吸附质物质之间的基本分子水平相互作用创建与工艺设计框架相关的各种参数的精确模型。工艺设计模型将以其基本随机介观模型的形式使用这些参数。过程设计框架将采用过程设计超结构的基于现象的模块化表示，其中同质和异质现象将在单独的模块中开发。这种表示方法对于催化反应分离系统的设计和决策具有通用性。采用随机和确定性方法的混合优化，将开发出一些设计方案和决策过程设计上层建筑。通过这项研究，将发展出几种新颖、有效和多学科的技术，将各种复杂系统的现象、模型和信息联系起来。在多尺度建模中，动力学蒙特卡罗（MC）模拟和小波变换加速MC模拟将分别用于微观和介观或粗粒度的参数表示。小波变换，一个损失少的数据压缩工具，广泛用于图像分析，将首次采用粗粒化的动力学建模。一旦这些基本的和通用的工具将在里程碑1，一个特殊的设计框架模拟移动床吸附反应器（SMBR）将在里程碑2。这将通过开发模拟移动床反应器运行的准稳态模型并将这些模型纳入里程碑1的框架来实现。这种多学科的研究将使计算、材料科学、化学和化学工程等学科受益。它还将有利于从事催化剂，化学品，材料和医药产品的高通量研究，实验，开发和建模的研究人员。

项目成果

Multiscale characterization framework for sorption enhanced reaction processes

• DOI: 10.1002/aic.11428
• 发表时间: 2008-04
• 期刊: Aiche Journal
• 影响因子: 3.7
• 作者: Ankur Kapil;S. Bhat;J. Sadhukhan

Dynamic Simulation of Sorption Enhanced Reaction Processes for Biodiesel Production

生物柴油生产吸附强化反应过程的动态模拟

• DOI: 10.1021/ie901225u
• 发表时间: 2010
• 期刊: Industrial & Engineering Chemistry Research
• 影响因子: 4.2
• 作者: Kapil A

Kinetic Modeling Studies of Heterogeneously Catalyzed Biodiesel Synthesis Reactions

• DOI: 10.1021/ie101403f
• 发表时间: 2011-05-04
• 期刊: INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
• 影响因子: 4.2
• 作者: Kapil, Ankur;Wilson, Karen;Sadhukhan, Jhuma
• 通讯作者: Sadhukhan, Jhuma