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A generic methodology for the design of sustainable carbon dioxide utilization processes using superstructure optimization

机译:使用上部结构优化设计可持续二氧化碳利用过程的通用方法

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摘要

Global warming and other environmental concerns are fueling increased focus on sustainability resulting in new and stringent guidelines, especially with regard to emissions [1]. Greenhouse gases are prevalent and among harmful emissions that are targeted to be reduced; carbon dioxide (CO2) is the primary greenhouse gas that is targeted via carbon capture and storage (CCS) as well as carbon capture and utilization (CCU) [1]. Carbon capture and utilization is showing promise because, in contrast with carbon capture and storage, it takes the captured carbon dioxide and makes further use of it, including as an extractive agent or raw material. Chemical conversion, an important element of utilization, involves the use of carbon dioxide as a reactant in the production of chemical compounds [2]. However, for feasible implementation, a systematic methodology is needed for the design of the utilization, especially chemical conversion, processes. To achieve this, a generic methodology has been developed, which adopts a three-stage approach consisting in (i) process synthesis, (ii) process design, and (iii) innovative and sustainable design [3]. This methodology, with the individual steps and associated methods and tools, has been developed and applied to carbon dioxide utilization networks.This work will focus on the first stage, process synthesis, of this three-stage methodology; process synthesis is important in determining the appropriate processing route to produce products from a selection of feedstock [4], in this case carbon dioxide. This stage contains three steps, each incorporating relevant methods and tools. First, with the help of user specifications, the problem is specified. Then, the processing routes linking feed and product are represented via a superstructure. This is performed with the help of a software interface, Super-O, guiding through the steps of the methodology related to superstructure development and optimization [5]. The data necessary to perform this step is extracted from an especially structured database ontologically designed for the easy extraction and addition of data. This database contains information on the raw material (including different carbon dioxide emission conditions), the products and the reactions linking these. With this help of the database it is possible to quickly compare utilization processes for a specific problem as the information is easily accessible; thereby, for the problem of certain products and given a specific feed it becomes easy to say which conversion processes are most promising to sustainably reduce emissions.This methodology, the software interface and the database will be presented together with validation results from a conceptual example. Using the methodology a network of conversion reactions from carbon dioxide to various carbon, hydrogen and oxygen containing compounds, such as methanol, dimethyl ether and dimethyl carbonate, is developed; using ProCARP [6], a software tool for reaction path synthesis, the network is created containing the feasible reactions. Using the developed database, the data needed, including reaction conversions and separation factors, for the superstructure is extracted. The optimization gives the selection of the best processing routes. These are subsequently designed rigorously and analyzed for economic and environmental sustainability. The resulting design and analysis show the use of the methodology and the opportunity for sustainable reduction of emissions using conversion processes to produce chemical products.
机译:全球变暖和其他环境问题正在加剧人们对可持续性的关注,从而产生了新的,严格的准则,尤其是关于排放的准则[1]。温室气体是普遍存在的,并且是旨在减少有害排放的气体;二氧化碳(CO2)是主要的温室气体,其目标是通过碳捕集与封存(CCS)以及碳捕集与利用(CCU)[1]。碳的捕获和利用显示出了希望,因为与碳的捕获和储存相比,它吸收了捕获的二氧化碳并进一步利用了它,包括用作提取剂或原料。化学转化是利用的重要元素,涉及在生产化合物时使用二氧化碳作为反应物[2]。但是,为了可行的实施,需要一种系统的方法来设计利用过程,尤其是化学转化过程。为了实现这一目标,已开发出一种通用方法,该方法采用三阶段方法,包括(i)过程综合,(ii)过程设计和(iii)创新且可持续的设计[3]。该方法论及其各个步骤以及相关的方法和工具已被开发并应用于二氧化碳利用网络。这项工作将集中于该三阶段方法论的第一阶段,即过程合成;在确定合适的加工路线以从多种原料[4](在本例中为二氧化碳)中生产产品的过程中,过程合成非常重要。此阶段包含三个步骤,每个步骤都包含相关的方法和工具。首先,借助用户规范确定问题所在。然后,通过上层结构表示连接饲料和产品的加工路线。这是在软件界面Super-O的帮助下完成的,指导与上层建筑开发和优化有关的方法学步骤[5]。从特别结构化的数据库中提取执行此步骤所需的数据,该数据库在逻辑上设计成易于提取和添加数据。该数据库包含有关原材料(包括不同的二氧化碳排放条件),产物以及将这些联系起来的反应的信息。借助数据库的帮助,可以轻松地比较特定问题的利用率过程,因为信息易于访问。因此,对于某些产品和给定的特定饲料的问题,很容易说出哪种转化过程最有希望可持续地减少排放。这种方法,软件界面和数据库将与概念示例的验证结果一起呈现。使用该方法,开发了从二氧化碳到各种含碳,氢和氧的化合物(例如甲醇,二甲醚和碳酸二甲酯)的转化反应网络;使用ProCARP [6](一种用于反应路径综合的软件工具),创建了包含可行反应的网络。使用开发的数据库,可以提取上层建筑所需的数据,包括反应转化率和分离因子。通过优化可以选择最佳的加工路线。随后对其进行了严格的设计,并进行了经济和环境可持续性分析。最终的设计和分析表明,该方法的使用以及使用转化过程生产化学产品来可持续减少排放的机会。

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