Continuous-Molecular Targeting for Integrated Solvent and Process Design

An integrated design of processes and solvents is a prerequisite for achieving truly optimized solvent-based processes. However, solving the full integrated problem in a single optimization is usually not possible even for a predefined process topology due to the required discrete choices between molecular structures. Current approaches therefore mostly decompose the integrated problem into a process design and a molecular-design subproblem. The interaction between these subproblems is usually limited in practice, and a direct link between process performance and molecular characteristics of the solvent is not achieved. In this work, a novel methodology for the integrated process and molecular design problem is suggested where the discrete molecular decisions in the integrated design problem are circumvented by defining a hypothetical molecule. The approach is building upon a molecular-based thermodynamic model, where the parameters representing a molecule are treated as continuous. These parameters are o...

[1]  Kai Leonhard,et al.  Quantum mechanically based estimation of perturbed-chain polar statistical associating fluid theory parameters for analyzing their physical significance and predicting properties. , 2008, The journal of physical chemistry. B.

[2]  Rafiqul Gani,et al.  A systematic synthesis framework for extractive distillation processes , 2008 .

[3]  M. Wertheim,et al.  Fluids with highly directional attractive forces. III. Multiple attraction sites , 1986 .

[4]  M. Wertheim,et al.  Fluids with highly directional attractive forces. I. Statistical thermodynamics , 1984 .

[5]  Patrick Linke,et al.  Integrated solvent and process selection for separation and reactive separation systems , 2009 .

[6]  George Jackson,et al.  Phase equilibria of associating fluids , 2006 .

[7]  George Jackson,et al.  THE THERMODYNAMICS OF MIXTURES AND THE CORRESPONDING MIXING RULES IN THE SAFT-VR APPROACH FOR POTENTIALS OF VARIABLE RANGE , 1998 .

[8]  Antonis C. Kokossis,et al.  On the development of novel chemicals using a systematic optimisation approach. Part II. Solvent design , 2000 .

[9]  Nicolas von Solms,et al.  A Predictive Group-Contribution Simplified PC-SAFT Equation of State: Application to Polymer Systems , 2008 .

[10]  Sten Bay Jørgensen,et al.  A novel framework for simultaneous separation process and product design , 2004 .

[11]  U. Deiters,et al.  Generalization of the friction theory for viscosity modeling. , 2006, The journal of physical chemistry. B.

[12]  Gabriele Sadowski,et al.  Perturbed-Chain SAFT: An Equation of State Based on a Perturbation Theory for Chain Molecules , 2001 .

[13]  Walter G. Chapman,et al.  Bulk and Interfacial Properties of Polymers from Interfacial SAFT Density Functional Theory , 2006 .

[14]  Rafiqul Gani,et al.  Design of environmentally benign processes: integration of solvent design and separation process synthesis , 1999 .

[15]  Joachim Gross,et al.  An equation-of-state contribution for polar components : Quadrupolar molecules , 2005 .

[16]  Joachim Gross,et al.  Application of perturbation theory to a hard-chain reference fluid: an equation of state for square-well chains , 2000 .

[17]  Lourdes F. Vega,et al.  Vapor−Liquid Equilibria and Critical Behavior of Heavy n-Alkanes Using Transferable Parameters from the Soft-SAFT Equation of State , 2001 .

[18]  A. Klamt.  Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena , 1995 .

[19]  R. Steeneveldt,et al.  CO2 Capture and Storage: Closing the Knowing–Doing Gap , 2006 .

[20]  Joachim Gross,et al.  A density functional theory for vapor-liquid interfaces using the PCP-SAFT equation of state. , 2009, The Journal of chemical physics.

[21]  George Jackson,et al.  Statistical associating fluid theory for chain molecules with attractive potentials of variable range , 1997 .

[22]  J. D. Hemptinne,et al.  Group contribution method with SAFT EOS applied to vapor liquid equilibria of various hydrocarbon series , 2004 .

[23]  R. Kobayashi,et al.  Vapor—liquid equilibrium studies for the carbon dioxide—methanol system , 1988 .

[24]  Efstratios N. Pistikopoulos,et al.  Optimal solvent design for environmental impact minimization , 1998 .

[25]  Matthias Kleiner,et al.  An equation of state contribution for polar components: Polarizable dipoles , 2006 .

[26]  M. Wertheim,et al.  Fluids with highly directional attractive forces. II. Thermodynamic perturbation theory and integral equations , 1984 .

[27]  J. García,et al.  General friction theory viscosity model for the PC‐SAFT equation of state , 2006 .

[28]  Sandro Macchietto,et al.  Computer aided molecular design: a novel method for optimal solvent selection , 1993 .

[29]  Johan Grievink,et al.  Process Design Approach for Reactive Distillation Based on Economics, Exergy, and Responsiveness Optimization , 2008 .

[30]  Claire S. Adjiman,et al.  A generalisation of the SAFT-γ group contribution method for groups comprising multiple spherical segments , 2008 .

[31]  S. Macchietto,et al.  Design on optimal solvents for liquid-liquid extraction and gas absorption processes , 1990 .

[32]  R. B. Slimane,et al.  Progress in carbon dioxide separation and capture: a review. , 2008, Journal of environmental sciences.

[33]  Clare McCabe,et al.  Developing a predictive group-contribution-based SAFT-VR equation of state , 2009 .

[34]  M. Wertheim,et al.  Fluids with highly directional attractive forces. IV. Equilibrium polymerization , 1986 .

[35]  Rafiqul Gani,et al.  Computer-Aided Methods and Tools for Chemical Product Design , 2004 .

[36]  Lourdes F. Vega,et al.  Prediction of Binary and Ternary Diagrams Using the Statistical Associating Fluid Theory (SAFT) Equation of State , 1998 .

[37]  Jean-Charles de Hemptinne,et al.  Modeling Phase Equilibria of Asymmetric Mixtures Using a Group-Contribution SAFT (GC-SAFT) with a kij Correlation Method Based on London’s Theory. 1. Application to CO2 + n-Alkane, Methane + n-Alkane, and Ethane + n-Alkane Systems , 2008 .

[38]  Jadran Vrabec,et al.  Vapor-liquid equilibria simulation and an equation of state contribution for dipole-quadrupole interactions. , 2008, The journal of physical chemistry. B.

[39]  Rafiqul Gani,et al.  Method for selection of solvents for promotion of organic reactions , 2005, Comput. Chem. Eng..

[40]  David P. Dobkin,et al.  The quickhull algorithm for convex hulls , 1996, TOMS.