Process Synthesis in the Presence of Intricate Chemistry

在之前的授权期间，PI检查了反应器合成问题的可达到区域的特性-即对于以下问题：给定化学反应网络和给定几种反应物的进料流，这些反应物应该如何接触，以便最好地满足指定的生产目标。 他指出，经典的反应器类型，活塞流反应器（PFR），连续流搅拌槽反应器（CSTR）和微分侧流反应器（DSRs）在塑造可达到区域的外边界方面发挥着特殊的作用。 他还表明，CSTR和DSR提供了对可实现的最大限度的状态的访问，这是由特殊的设计方程决定的。 这些方程从基本的动力学中精确地推导出来，即使在可达到的区域边界未知的情况下，也可以非常详细地构造。 在新的资助期内，对这些关键设计方程的研究将继续进行，旨在发展完全可达到的区域的计算机“实验”也将继续进行，同时，将作出新的努力，旨在解决某些一般的反应堆-分离器问题。 特别感兴趣的将是用于评估任意设计的稳态反应器-分离器系统中的生产率和选择性的急剧动力学界限的手段。 例如，给定一种动力学，人们可能想知道从规定的进料流中某些所需物质的最高可能的稳态生产速率，如果存在特定的催化剂可用性，如果同意任何反应器组件内的温度和压力将不超过水平，以及如果对某些有毒副产物的流出速率设定了界限。 也就是说，人们可能想知道在考虑所有设计与所施加的约束一致时可能实现的最高生产率。 从广义上讲，重要的是要知道在稳态反应器-分离器设计中可以期望的最佳效果，并了解只要尊重某些自然设计约束，任何抽象的创新都无法产生进一步的收益。 这类知识提供了衡量现有设计的基准。 其目的是提供实用的工具，设计师，管理人员和监管机构，谁面临着一个令人困惑的阵列的配置选择，会很好地知道，提前，尖锐的外部限制的产量和产品分布，可以预期从任何约束一致的反应器分离器配置。

In prior grant periods, the PI examined properties of the attainable region for the reactor synthesis problem - i.e. for the problem: given a network of chemical reactions and given feed streams of several reactants, how should those reactants be contacted so as to best meet a specified production objective. He showed that classical reactor types, plug flow reactors (PFRs), continuous flow stirred tank reactors (CSTRs), and differential sidestream reactors (DSRs) play special characteristic roles in shaping the attainable region's outer boundary. He also showed that CSTRs and DSRs that provide access to states at the outermost limits of what is achievable are governed by special design equations. These equations derive in a precise way from the underlying kinetics and can be constructed in great detail even when the attainable region's boundary is unknown. In this new grant period, study of those critical design equations will continue, as will computer "experiments" aimed at evolving the full attainable region.At the same time, there will be a new effort aimed at resolution of certain general reactor-separator questions. Of special interest will be means for assessing sharp kinetic bounds on productivity and selectivity in steady state reactor-separator systems of arbitrary design. Given a kinetics, for example, one might want to know the highest possible steady-state production rate of certain desired species from prescribed feed streams, if there is a specified availability of catalyst, if it is agreed that temperatures and pressures within any reactor component will not exceed levels, and if there are bounds set on the effluent rates of certain toxic side-products. That is one might want to know the highest production rate that can possibly be achieved as one considers all design consistent with the constraints imposed. In broader terms, it is important to know the best that can be hoped for in a stead-state reactor-separator design and to understand when no amount of nonfigurative innovation can produce further gains, so long as certain natural design constraints are respected. Knowledge of this kind provides benchmarks against which existing designs can be measure. The aim is to provide practical tools for designers, managers, and regulators, who faced with a bewildering array of configuration choices, would to well to know, in advance, sharp outer limits on yields and product distributions that can be expected from any constraint-consistent reactor-separator configuration.