Process Synthesis in the Presence of Intricate Chemistry

在先前的拨款期内，项目主任研究了反应器合成问题可达到区域的性质，即：给定一个化学反应网络和若干反应物的进料流，这些反应物应如何接触，以最好地满足指定的生产目标。他指出，经典反应器类型，塞流反应器（PFRs）、连续流搅拌槽反应器（CSTRs）和差动侧流反应器（DSRs）在形成可达区域的外边界方面发挥了特殊的作用。他还表明，cstr和dsr是由特殊的设计方程控制的，它们提供了进入可实现状态的最外层极限的途径。这些方程以一种精确的方式从潜在的动力学中推导出来，即使在可达到的区域的边界未知的情况下，也可以非常详细地构建出来。在这一新的拨款期间，将继续研究这些关键的设计方程，并将继续进行计算机“实验”，旨在发展整个可达到的区域。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。特别感兴趣的将是评估任意设计的稳态反应器-分离器系统的生产率和选择性的尖锐动力学界限的方法。例如，给定动力学，人们可能想知道从规定的进料流中某些所需物种的最高可能稳态生产率，如果有指定的催化剂可用性，如果同意任何反应器组件内的温度和压力不会超过水平，以及如果对某些有毒副产物的排出率设定了界限。也就是说，当考虑到所有设计都符合所施加的约束条件时，人们可能想知道可能实现的最高生产率。从更广泛的角度来看，重要的是要了解稳态反应器-分离器设计的最佳期望，并了解只要尊重某些自然设计约束，什么时候再多的非象征性创新也不能产生进一步的收益。这类知识提供了衡量现有设计的基准。其目的是为设计人员、管理人员和监管人员提供实用的工具，这些人面临着一系列令人眼花缭乱的配置选择，他们需要提前了解任何约束一致的反应器-分离器配置对产量和产品分布的明显外部限制。

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.