Process Synthesis in the Presence of Intricate Chemistry

在以前的赠款期间，PI审查了反应堆合成问题的可达到区域的性质--即对于以下问题：给定一个化学反应网络和给定的几个反应物的进料流，应如何联系这些反应物以最好地满足特定的生产目标。他指出，经典的反应器类型，推流反应器(PFR)、连续流搅拌釜式反应器(CSTR)和差动式侧流反应器(DSR)在形成可达区域的外部边界方面发挥着特殊的作用。他还表明，CSTR和DSR提供对可实现的最外部限制的状态的访问权限，受特殊设计公式的支配。这些方程以一种精确的方式从潜在的动力学推导而来，即使在可达区域的边界未知的情况下，也可以非常详细地构建这些方程。在这一新的赠款期间，将继续研究那些关键的设计方程式，以及旨在发展全部可实现区域的计算机“实验”。同时，将有旨在解决某些一般反应堆-分离器问题的新努力。特别令人感兴趣的将是评估任意设计的稳态反应堆-分离器系统中生产率和选择性的尖锐动力学界限的方法。例如，在给定动力学的情况下，人们可能想知道从规定的进料流中获得某些所需物种的最高可能的稳态生产率、是否有特定的催化剂可获得性、是否一致认为任何反应器组件内的温度和压力不会超过水平、以及是否对某些有毒副产品的流出率设定了界限。也就是说，当人们认为所有设计都符合所施加的限制时，人们可能想知道可能达到的最高生产率。更广泛地说，重要的是了解稳态式反应堆-分离器设计中所能期待的最好结果，并理解什么时候再多的非形象化创新都无法产生进一步的收益，只要尊重某些自然的设计约束。这类知识提供了衡量现有设计的基准。其目的是为设计者、管理者和监管者提供实用工具，他们面临着令人困惑的一系列配置选择，他们将提前很好地了解任何约束一致的反应堆-分离器配置可以预期的产量和产品分布的尖锐外部限制。

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.