Process Intensification, 1. Fundamentals and Molecular Level

Freund, Hannsjörg; Sundmacher, Kai

doi:10.1002/14356007.o22_o02

Cited by 8 publications

(10 citation statements)

References 50 publications

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“…Afterwards, the recycle structure can be revised based on the insight gained in the previous step and, e.g., knowledge‐based approaches can be used to design the individual liquid separation and/or vapor recovery systems . For processes with complex reaction networks and/or strongly non‐ideal phase behavior the integration of the concept of elementary process functions into the design procedure can also help to identify innovative process concepts , .…”

Section: Variant Generationmentioning

confidence: 99%

Systematic Design of a Butadiene Telomerization Process: The Catalyst Makes the Difference

Recker

Gordon

Peace

et al. 2017

Chemie Ingenieur Technik

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A conceptual design study for a butadiene telomerization process is presented. The impact of catalyst selection on the process economics is included into the design study by an optimization-based approach relying on shortcut models. In comparison to the established process, investment cost of the novel designed process increase only marginally, while operating costs decrease by more than 75 %. Preliminary pilot-plant experiments indicate, however, that the economically favorable reaction concept is not stable. Consequently, alternative immobilization strategies are briefly investigated to guide future research.

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Section: Variant Generationmentioning

confidence: 99%

Systematic Design of a Butadiene Telomerization Process: The Catalyst Makes the Difference

Recker

Gordon

Peace

et al. 2017

Chemie Ingenieur Technik

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show abstract

“…The equilibrium composition of a dilute mixture can also be determined, thus having industrial applications in azeotropic distillation and high-purity extraction [9]. This can serve as a means for process intensification in the environmental sphere, since environmental engineering addresses the implications of a chemical very dilute in a phase, often requiring dilute separation processes [10]. For example, limiting activity coefficients can be used to determine partition coefficients for a dilute species between two phases, which is critical in predicting the bio-accumulation of long-lived chemicals in the environment and food chain [2].…”

Section: Introductionmentioning

confidence: 99%

Assessment of the SM12, SM8, and SMD Solvation Models for Predicting Limiting Activity Coefficients at 298.15 K

et al. 2020

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The SMx (x = 12, 8, or D) universal solvent models are implicit solvent models which using electronic structure calculations can compute solvation free energies at 298.15 K. While solvation free energy is an important thermophysical property, within the thermodynamic modeling of phase equilibrium, limiting (or infinite dilution) activity coefficients are preferred since they may be used to parameterize excess Gibbs free energy models to model phase equilibrium. Conveniently, the two quantities are related. Therefore the present study was performed to assess the ability to use the SMx universal solvent models to predict limiting activity coefficients. Two methods of calculating the limiting activity coefficient where compared: (1) the solvation free energy and self-solvation free energy were both predicted and (2) the self-solvation free energy was computed using readily available vapor pressure data. Overall the first method is preferred as it results in a cancellation of errors, specifically for the case in which water is a solute. The SM12 model was compared to both the Universal Quasichemical Functional-group Activity Coefficients (UNIFAC) and modified separation of cohesive energy density (MOSCED) models. MOSCED was the highest performer, yet had the smallest available compound inventory. UNIFAC and SM12 exhibited comparable performance. Therefore further exploration and research should be conducted into the viability of using the SMx models for phase equilibrium calculations.

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“…The equilibrium composition of a dilute mixture can be also be determined, thus having industrial applications in azeotropic distillation and high-purity extraction [9]. This can serve as a means for process intensification in the environmental sphere, since environmental engineering addresses the implications of a chemical very dilute in a phase, often requiring dilute separation processes [10]. For example, limiting activity coefficients can be used to determine partition coefficients for a dilute species between two phases, which is critical in predicting the bio-accumulation of long-lived chemicals in the environment and food chain [2].…”

Section: Introductionmentioning

confidence: 99%

Assessment of the SM12, SM8, and SMD Solvation Models for Predicting Limiting Activity Coefficients at 298.15 K

Roese¹,

Heintz²,

Uzat³

et al. 2020

Preprint

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The SMx (x= 12, 8, or D) universal solvent models are implicit solvent models which using electronic structure calculations can compute solvation free energies at 298.15 K. While solvation free energy is an important thermophysical property, within the thermodynamic modeling of phase equilibrium, limiting (or infinite dilution) activity coefficients are preferred since they may be used to parameterize excess Gibbs free energy models to model phase equilibrium. Conveniently, the two quantities are related. Therefore the present study was performed to assess the ability to use the SMx universal solvent models to predict limiting activity coefficients. Two methods of calculating the limiting activity coefficient where compared: 1) The solvation free energy and self-solvation free energy were both predicted and 2) the self-solvation free energy was computed using readily available vapor pressure data. Overall the first method is preferred as it results in a cancellation of errors, specifically for the case in which water is a solute. The SM12 model was compared to both UNIFAC and MOSCED. MOSCED was the highest performer, yet had the smallest available compound inventory. UNIFAC and SM12 exhibited comparable performance. Therefore further exploration and research should be conducted into the viability of using the SMx models for phase equilibrium calculations.

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Process Intensification, 1. Fundamentals and Molecular Level

Abstract: The article contains sections titled: 1. Introduction 1.1. Paradigm Shift in Chemical and Process Engineering … Show more

Cited by 8 publications

References 50 publications

Systematic Design of a Butadiene Telomerization Process: The Catalyst Makes the Difference

Systematic Design of a Butadiene Telomerization Process: The Catalyst Makes the Difference

Assessment of the SM12, SM8, and SMD Solvation Models for Predicting Limiting Activity Coefficients at 298.15 K

Assessment of the SM12, SM8, and SMD Solvation Models for Predicting Limiting Activity Coefficients at 298.15 K

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