Reaction path cost function

In general, for each acid HA, the HA-(H20) -Wm model reaction system (MRS) comprises a HA (H20) core reaction system (CRS), described quantum chemically, embedded in a cluster of Wm classical, polarizable waters of fixed internal structure (effective fragment potentials, EFPs) [27]. The CRS is treated at the Hartree-Fock (HF) level of theory, with the SBK [28] effective core potential basis set complemented by appropriate polarization and diffused functions. The W-waters not only provide solvation at a low computational cost they also prevent the unwanted collapse of the CRS towards structures typical of small gas phase clusters by enforcing natural constraints representative of the H-bonded network of a surface environment. In particular, the structure of the Wm cluster equilibrates to the CRS structure along the whole reaction path, without any constraints on its shape other than those resulting from the fixed internal structure of the W-waters. 

The evaluation of industrial reaction paths depends on a detailed understanding of the costs associated with each reaction step. A simple cost function is... 

Small particle sizes of raw batch materials accelerate melting and homogenization via an increase in the reaction area between raw materials. However, the use of very fine raw materials has an associated dusting problem along with the added cost of particle size reduction. In the following, simultaneous thermal analysis in conjunction with x-ray diffraction were used to determine the fusion path in a typical glass composition as a function of particle size. 

The results of Sections VI,B and C for multiple reactions still hold for flow reactors. The selectivity function [Eqs. (67), (69), or (71)] apply exactly to an ideal MER, within the reactor and at its exit. For an ideal CER, the same equations give the local selectivity along the reactor (60-62). The choice of suitable electrochemical reactors for parallel steps depends then on the reaction order of the desirable path with respect to the reactant. Although the surface and volume requirements of a MER are larger than those of a CER, the former would favor a low-order path. An economic trade-off exists, therefore, between reactor costs, subsequent separations of unwanted products, and waste of raw reactants. 

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