Biomass to Fuels: Multi-Scale Process Engineering Using a Language Workbench

Daoutidis, Prodromos （U. Minnesota）生物精炼厂有望将生物质原料升级为运输燃料和化学品等有价值的产品。设计和优化生物炼制过程需要开发和集成跨多个长度和时间尺度的数学模型-从分子到过程水平。目前还缺乏一个统一的计算框架来完成这项任务。在这项研究中，由化学工程师和计算机科学家组成的研究人员将开发一个新的计算框架，一个工作台，以解决涉及生物炼制催化过程设计和操作的过程系统工程任务。这个框架将使：(i)阐明将生物质转化为汽油和其他有价值产品的合理反应机制；（ii）计算反应的动力学和热力学参数，以便可以制定和求解反应器的详细数学模型（或动力学/反应器模型）；（iii）开发反应器的优化设计和控制策略，以减少副产物并提高整体能源效率；(4)对目标产品的最优组合进行高层决策。开发的计算框架将建立在通用计算机语言的基础上。其开发和应用的试验台将是一种催化过程，在多级催化反应器中，将缺乏氢的生物质与廉价的富氢天然气共同处理，以生产汽油。实验反馈将包括动力学和参数估计的实验数据、机制假设和反应器设计。该项目将制定：(a)生物质转化为汽油和化学品的拟议多催化过程的详细设计、操作和控制战略，以及(b)通用计算工具“语言工作台”，该工具将作为开放源码提供，可用于其他生物炼制过程的合理设计。过程系统工程一直是石化过程发展的支柱。本研究旨在为生物精炼过程开发一个并行计算基础设施。科学家和工程师将能够自由地使用这个工作台来模拟他们的化学过程，开发新的设计，并比较和对比不同的生物质转化技术。此基础结构将进一步允许过程工程中的问题和解决方案以自然的、特定于领域的符号表示，同时也适用于需要集成多种方法和工具的其他科学领域。

CBET 1307089PI: Daoutidis, Prodromos (U. Minnesota)Biorefineries are envisaged to upgrade raw biomass feedstock into valuable products such as transportation fuels and chemicals. Designing and optimizing biorefinery processes requires developing and integrating mathematical models across multiple length and time scales - from the molecular to the process level. A unified computational framework for accomplishing this task is currently lacking. In this research, investigators comprising of chemical engineers and computer scientists, will develop a new computational framework, a workbench, to address process systems engineering tasks involved in the design and operation of catalytic processes for biorefineries. This framework will enable: (i) elucidating the plausible reaction mechanisms for converting biomass into gasoline and other valuable products, (ii) calculating kinetic and thermodynamic parameters of reactions so that a detailed mathematical model (or, kinetic/reactor model) of the reactor can be formulated and solved, (iii) developing optimal designs and control strategies for the reactor to minimize byproducts and improve the overall energy efficiency, and (iv) making high-level decisions on the optimal product portfolio to be targeted. The developed computational framework will build upon a general purpose computer language. A test bed for its development and application will be a catalytic process in which hydrogen-deficient biomass can be co-processed with cheap hydrogen-rich natural gas in a multistage catalytic reactor to produce gasoline. Feedback from experiments will include experimental data for kinetics and parameter estimation, mechanism hypothesis, and reactor design. The project will develop: (a) a detailed design and operation and control strategy for the proposed multi-catalytic process for biomass conversion to gasoline and chemicals, and (b) a generic computational tool "the language workbench" that will be made available as open source and could be used in the rational design of other biorefinery processes. Process systems engineering has been a mainstay in the development of petrochemical processes. This research aims to develop a parallel computational infrastructure for biorefining processes. Scientists and engineers will be able to freely use this workbench to model their chemical processes, develop new designs, and compare and contrast different biomass conversion technologies. This infrastructure will further allow problems and solutions in process engineering to be expressed in natural, domain-specific notations, while also being applicable in other scientific areas that require integration of multiple methods and tools.