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… Show more
“…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.…”
Integrated approaches to the design of separation systems based on computer-aided molecular and process design (CAMPD) can yield an optimal solvent structure and process conditions. The underlying design problem, however, is a challenging mixed integer nonlinear problem, prone to convergence failure as a result of the strong and nonlinear interactions between solvent and process. To facilitate the solution of this problem, a modified outer-approximation (OA) algorithm is proposed. Tests that remove infeasible regions from both the process and molecular domains are embedded within the OA framework. Four tests are developed to remove subdomains where constraints on phase behavior that are implicit in process models or explicit process (design) constraints are violated. The algorithm is applied to three case studies relating to the separation of methane and carbon dioxide at high pressure. The process model is highly nonlinear, and includes mass and energy balances as well as phase equilibrium relations and physical property models based on a group-contribution version of the statistical associating fluid theory (SAFT-c Mie) and on the GC 1 group contribution method for some pure component properties. A fully automated implementation of the proposed approach is found to converge successfully to a local solution in 30 problem instances. The results highlight the extent to which optimal solvent and process conditions are interrelated and dependent on process specifications and constraints. The robustness of the CAMPD algorithm makes it possible to adopt higher-fidelity nonlinear models in molecular and 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.…”
Integrated approaches to the design of separation systems based on computer-aided molecular and process design (CAMPD) can yield an optimal solvent structure and process conditions. The underlying design problem, however, is a challenging mixed integer nonlinear problem, prone to convergence failure as a result of the strong and nonlinear interactions between solvent and process. To facilitate the solution of this problem, a modified outer-approximation (OA) algorithm is proposed. Tests that remove infeasible regions from both the process and molecular domains are embedded within the OA framework. Four tests are developed to remove subdomains where constraints on phase behavior that are implicit in process models or explicit process (design) constraints are violated. The algorithm is applied to three case studies relating to the separation of methane and carbon dioxide at high pressure. The process model is highly nonlinear, and includes mass and energy balances as well as phase equilibrium relations and physical property models based on a group-contribution version of the statistical associating fluid theory (SAFT-c Mie) and on the GC 1 group contribution method for some pure component properties. A fully automated implementation of the proposed approach is found to converge successfully to a local solution in 30 problem instances. The results highlight the extent to which optimal solvent and process conditions are interrelated and dependent on process specifications and constraints. The robustness of the CAMPD algorithm makes it possible to adopt higher-fidelity nonlinear models in molecular and process design.
“…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.…”
This paper introduces a systematic approach for water
integration in industrial facilities based on properties. New property
operators and mixing rules (e.g., for odor and toxicity) are proposed
to enable the tracking of stream characteristics and the inclusion
in an optimization model. Additionally, the dependence of the properties
on temperature is accounted for. The thermal effects upon properties
are also considered in the proposed water-network model by including
cooling and heating. The proposed model for water integration is based
on a recycle scheme that includes regeneration processes to improve
the stream properties. Furthermore, temperature-adjusting property
interceptors are included in the superstructure of the regeneration
network to satisfy the temperature constraints in the sinks and also
to improve temperature-dependent properties. The applicability of
the proposed approach is shown through several case studies, where
methodology comparison is made with respect to the ones previously
reported in the literature.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.