An algebraic approach for simultaneous solution of process and molecular design problems

Abstract

-The property integration framework has allowed for simultaneous representation of processes and products from a properties perspective and thereby established a link between molecular and process design problems. The simultaneous approach involves solving two reverse problems. The first reverse problem identifies the property targets corresponding to the desired process performance. The second reverse problem is the reverse of a property prediction problem, which identifies the molecular structures that match the targets identified in the first problem. Group Contribution Methods (GCM) are used to form molecular property operators that will be used to track properties. Earlier contributions in this area have worked to include higher order estimation of GCM for solving the molecular design problem. In this work, the accuracy of the property prediction is further enhanced by improving the techniques to enumerate higher order groups. Incorporation of these higher order enumeration techniques increases the efficiency of property prediction and thus the application range of the group contribution methods in molecular design problems. Successful tracking of properties is the key in applying the reverse problem formulation for integrated process and product design problems. An algebraic technique has been developed for solving process and molecular design problems simultaneously. Since both process and molecular property operators target the same optimum process performance, the set of inequality expressions can be solved simultaneously to identify the molecules that meet the desired process performance. Since this approach is based on an algebraic algorithm, any number of properties can be tracked simultaneously.

Outer approximation algorithm with physical domain reduction for computer‐aided molecular and separation process design

“…These targets were then used in a computeraided molecular design (CAMD) approach to find molecules that (nearly) achieve these targets. Within this class of approaches, the CAMD step can be performed via the use of "molecular property clusters," 21 by using algebraic methods, 22 or molecular signatures. 23 In another method first proposed by Bardow et al, 24,25 continuous molecular targeting (CoMT), the continuous descriptors of an optimal (hypothetical) solvent, representing the parameters of the PC-SAFT equation of state, 26 were first determined based on process performance.…”

Synthesis of Water Networks Involving Temperature-Based Property Operators and Thermal Effects

“…Eljack and Eden 15 proposed a visual approach via property clusters and group contribution methods, and Eljack et al 16 reported a propertybased approach for simultaneous process and molecular design. Bommareddy et al 17,18 proposed the use of property integration for process and molecular design, then Bommareddy et al 19 incorporated this approach to use signature descriptors. Chemmangattuvalappil et al 20 proposed a new algorithm for molecular design using new property operators, and Chemmangattuvalappil et al 21 used property clustering for process and product design.…”