Process Systems Engineering Perspective on the Design of Materials and Molecules

Adjiman, Claire S.; Sahinidis, Nikolaos V.; Vlachos, Dionisios G.; Bakshi, Bhavik; Maravelias, Christos T.; Georgakis, Christos

doi:10.1021/acs.iecr.0c05399

Process Systems Engineering Perspective on the Design of Materials and Molecules

Journal Article · Wed Mar 31 00:00:00 EDT 2021 · Industrial and Engineering Chemistry Research

DOI:https://doi.org/10.1021/acs.iecr.0c05399· OSTI ID:1777106

^[1]; ^[2]; ^[3]; ^[4]; ^[5]; ^[6]

Imperial College, London (United Kingdom)
Georgia Institute of Technology, Atlanta, GA (United States)
Univ. of Delaware, Newark, DE (United States)
The Ohio State Univ., Columbus, OH (United States)
Princeton Univ., NJ (United States)
Tufts Univ., Medford, MA (United States)

This paper aims to provide an overview of the current state of the art in molecule and material design and a perspective on open questions. First, we discuss the interplay between process design and the design of molecules and materials and then present the basic trade-offs and interdependencies that need to be considered in this integrated design problem. Second, we introduce methods and open questions in the area of processing materials, with special emphasis placed on heterogeneous catalysts due to their importance in the chemical industry. Finally, we discuss materials for photovoltaic cells as one example of a chemical product that is likely to help supply sustainable energy and address climate change concerns. This information presented here is based on presentations and discussions during the FIPSE-4 meeting in June 2018 (https://www.fi-in-pse.org/fipse-4- 2018).

View Accepted Manuscript (DOE)

Research Organization:: Tufts Univ., Medford, MA (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Energy Efficiency Office. Advanced Manufacturing Office; Engineering and Physical Sciences Research Council (EPSRC)

Grant/Contract Number:: EE0007888; EP/J003840/1; EP/T005556/1

OSTI ID:: 1777106

Journal Information:: Industrial and Engineering Chemistry Research, Vol. 60, Issue 14; ISSN 0888-5885

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (90)

Green Chemistry Articles of Interest to the Pharmaceutical Industry Bryan, Marian C.; Diorazio, Louis; Fei, Zhongbo Organic Process Research & Development, Vol. 22, Issue 6 https://doi.org/10.1021/acs.oprd.8b00056	journal	June 2018
Editorial overview: Frontiers of Chemical Engineering: Chemical Product Design Gani, Rafiqul; Zhang, Lei Current Opinion in Chemical Engineering, Vol. 27 https://doi.org/10.1016/j.coche.2020.03.005	journal	March 2020
A complete process for production of flexible large area polymer solar cells entirely using screen printing—First public demonstration Krebs, Frederik C.; Jørgensen, Mikkel; Norrman, Kion Solar Energy Materials and Solar Cells, Vol. 93, Issue 4, p. 422-441 https://doi.org/10.1016/j.solmat.2008.12.001	journal	April 2009
Expanding GSK?s Solvent Selection Guide?application of life cycle assessment to enhance solvent selections Jim�nez-Gonz�lez, Concepci�n; Curzons, Alan D.; Constable, David J. C. Clean Technologies and Environmental Policy, Vol. 7, Issue 1 https://doi.org/10.1007/s10098-004-0245-z	journal	April 2004
Toward Optimum Working Fluid Mixtures for Organic Rankine Cycles using Molecular Design and Sensitivity Analysis Papadopoulos, Athanasios I.; Stijepovic, Mirko; Linke, Patrick Industrial & Engineering Chemistry Research, Vol. 52, Issue 34 https://doi.org/10.1021/ie400968j	journal	August 2013
Bilevel optimization formulation for parameter estimation in vapor–liquid(–liquid) phase equilibrium problems Bollas, George M.; Barton, Paul I.; Mitsos, Alexander Chemical Engineering Science, Vol. 64, Issue 8 https://doi.org/10.1016/j.ces.2009.01.003	journal	April 2009
Machine learning for heterogeneous catalyst design and discovery Goldsmith, Bryan R.; Esterhuizen, Jacques; Liu, Jin-Xun AIChE Journal, Vol. 64, Issue 7 https://doi.org/10.1002/aic.16198	journal	May 2018
Mixture design using derivative-free optimization in the space of individual component properties Austin, Nick D.; Samudra, Apurva P.; Sahinidis, Nikolaos V. AIChE Journal, Vol. 62, Issue 5 https://doi.org/10.1002/aic.15142	journal	January 2016
Optimal Computer-Aided Molecular Design: A Polymer Design Case Study Maranas, Costas D. Industrial & Engineering Chemistry Research, Vol. 35, Issue 10 https://doi.org/10.1021/ie960096z	journal	January 1996
A novel framework for simultaneous separation process and product design Eden, M. R.; Jørgensen, S. B.; Gani, R. Chemical Engineering and Processing: Process Intensification, Vol. 43, Issue 5 https://doi.org/10.1016/j.cep.2003.03.002	journal	May 2004
Beyond a heuristic analysis: integration of process and working-fluid design for organic Rankine cycles Bowskill, David H.; Tropp, Uku Erik; Gopinath, Smitha Molecular Systems Design & Engineering, Vol. 5, Issue 2 https://doi.org/10.1039/c9me00089e	journal	January 2020
Historical Perspective and Current Outlook for Molecular Dynamics As a Chemical Engineering Tool Maginn, E. J.; Elliott, J. R. Industrial & Engineering Chemistry Research, Vol. 49, Issue 7 https://doi.org/10.1021/ie901898k	journal	March 2010
Design Rules for Donors in Bulk-Heterojunction Solar Cells—Towards 10 % Energy-Conversion Efficiency Scharber, M. C.; Mühlbacher, D.; Koppe, M. Advanced Materials, Vol. 18, Issue 6, p. 789-794 https://doi.org/10.1002/adma.200501717	journal	March 2006
An approach for simultaneous computer-aided molecular design with holistic sustainability assessment: Application to phase-change CO2 capture solvents Papadopoulos, Athanasios I.; Shavalieva, Gulnara; Papadokonstantakis, Stavros Computers & Chemical Engineering, Vol. 135 https://doi.org/10.1016/j.compchemeng.2020.106769	journal	April 2020
UNIFAC parameter table for prediction of liquid-liquid equilibriums Magnussen, Thomas; Rasmussen, Peter; Fredenslund, Aage Industrial & Engineering Chemistry Process Design and Development, Vol. 20, Issue 2 https://doi.org/10.1021/i200013a024	journal	April 1981
Screening Synthesis Pathways for Biomass-Derived Sustainable Polymer Production Zhang, Dongda; del Rio-Chanona, Ehecatl Antonio; Shah, Nilay ACS Sustainable Chemistry & Engineering, Vol. 5, Issue 5 https://doi.org/10.1021/acssuschemeng.7b00429	journal	March 2017
A grand product design model for crystallization solvent design Chai, Shiyang; Liu, Qilei; Liang, Xinyuan Computers & Chemical Engineering, Vol. 135 https://doi.org/10.1016/j.compchemeng.2020.106764	journal	April 2020
Outer approximation algorithm with physical domain reduction for computer‐aided molecular and separation process design Gopinath, Smitha; Jackson, George; Galindo, Amparo AIChE Journal, Vol. 62, Issue 9 https://doi.org/10.1002/aic.15411	journal	August 2016
The effect of feed spacer geometry on membrane performance and concentration polarisation based on 3D CFD simulations Gu, Boram; Adjiman, Claire S.; Xu, Xiao Yun Journal of Membrane Science, Vol. 527 https://doi.org/10.1016/j.memsci.2016.12.058	journal	April 2017
Thermophysical properties—Industrial directions Dohrn, R.; Pfohl, O. Fluid Phase Equilibria, Vol. 194-197 https://doi.org/10.1016/s0378-3812(01)00791-9	journal	March 2002
The Physics of Solar Cells Nelson, Jenny World Scientific https://doi.org/10.1142/p276	book	January 2003
Multiscale Modeling Combined with Active Learning for Microstructure Optimization of Bifunctional Catalysts Núñez, Marcel; Vlachos, Dionisios G. Industrial & Engineering Chemistry Research, Vol. 58, Issue 15 https://doi.org/10.1021/acs.iecr.8b04801	journal	December 2018
Optimal synthesis of refrigeration cycles and selection of refrigerants Vaidyaraman, Shankar; Maranas, Costas D. AIChE Journal, Vol. 45, Issue 5 https://doi.org/10.1002/aic.690450510	journal	May 1999
New Vistas in Chemical Product and Process Design Zhang, Lei; Babi, Deenesh K.; Gani, Rafiqul Annual Review of Chemical and Biomolecular Engineering, Vol. 7, Issue 1 https://doi.org/10.1146/annurev-chembioeng-080615-034439	journal	June 2016
A hierarchical method to integrated solvent and process design of physical CO ₂ absorption using the SAFT ‐γ M ie approach Burger, Jakob; Papaioannou, Vasileios; Gopinath, Smitha AIChE Journal, Vol. 61, Issue 10 https://doi.org/10.1002/aic.14838	journal	May 2015
Error estimates in semi-empirical estimation methods of surface reactions Sutton, Jonathan E.; Vlachos, Dionisios G. Journal of Catalysis, Vol. 297 https://doi.org/10.1016/j.jcat.2012.10.009	journal	January 2013
110th Anniversary: The Missing Link Unearthed: Materials and Process Intensification Stankiewicz, Andrzej I.; Yan, Peng Industrial & Engineering Chemistry Research, Vol. 58, Issue 22 https://doi.org/10.1021/acs.iecr.9b01479	journal	April 2019
Deep learning and knowledge-based methods for computer-aided molecular design—toward a unified approach: State-of-the-art and future directions Alshehri, Abdulelah S.; Gani, Rafiqul; You, Fengqi Computers & Chemical Engineering, Vol. 141 https://doi.org/10.1016/j.compchemeng.2020.107005	journal	October 2020
Optimal solvent design for batch separation based on economic performance Giovanoglou, Apostolos; Barlatier, Julie; Adjiman, Claire S. AIChE Journal, Vol. 49, Issue 12 https://doi.org/10.1002/aic.690491211	journal	December 2003
Circular Economy - A challenge and an opportunity for Process Systems Engineering Avraamidou, Styliani; Baratsas, Stefanos G.; Tian, Yuhe Computers & Chemical Engineering, Vol. 133 https://doi.org/10.1016/j.compchemeng.2019.106629	journal	February 2020
Roll-to-roll fabrication of polymer solar cells Søndergaard, Roar; Hösel, Markus; Angmo, Dechan Materials Today, Vol. 15, Issue 1-2 https://doi.org/10.1016/S1369-7021(12)70019-6	journal	January 2012
From molecules to dollars: integrating molecular design into thermo-economic process design using consistent thermodynamic modeling Schilling, J.; Tillmanns, D.; Lampe, M. Molecular Systems Design & Engineering, Vol. 2, Issue 3 https://doi.org/10.1039/c7me00026j	journal	January 2017
Solvent replacement for green processing. Sherman, J.; Chin, B.; Huibers, P. D. Environmental Health Perspectives, Vol. 106, Issue suppl 1 https://doi.org/10.1289/ehp.98106s1253	journal	February 1998
Synthesis of electrically conducting organic polymers: halogen derivatives of polyacetylene, (CH) x Shirakawa, Hideki; Louis, Edwin J.; MacDiarmid, Alan G. Journal of the Chemical Society, Chemical Communications, Issue 16 https://doi.org/10.1039/c39770000578	journal	January 1977
Tuning the Morphology of Pharmaceutical Compounds via Model Based Solvent Selection Karunanithi, Arunprakash T.; Acquah, Charles; Achenie, Luke E. K. Chinese Journal of Chemical Engineering, Vol. 16, Issue 3 https://doi.org/10.1016/s1004-9541(08)60107-x	journal	June 2008
Key Green Engineering Research Areas for Sustainable Manufacturing: A Perspective from Pharmaceutical and Fine Chemicals Manufacturers Jiménez-González, Concepción; Poechlauer, Peter; Broxterman, Quirinus B. Organic Process Research & Development, Vol. 15, Issue 4 https://doi.org/10.1021/op100327d	journal	July 2011
A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior Salciccioli, M.; Stamatakis, M.; Caratzoulas, S. Chemical Engineering Science, Vol. 66, Issue 19 https://doi.org/10.1016/j.ces.2011.05.050	journal	October 2011
A mathematical optimization framework for the design of nanopatterned surfaces Hanselman, Christopher L.; Gounaris, Chrysanthos E. AIChE Journal, Vol. 62, Issue 9 https://doi.org/10.1002/aic.15359	journal	June 2016
Large-scale screening of hypothetical metal–organic frameworks Wilmer, Christopher E.; Leaf, Michael; Lee, Chang Yeon Nature Chemistry, Vol. 4, Issue 2, p. 83-89 https://doi.org/10.1038/nchem.1192	journal	November 2011
Patched bimetallic surfaces are active catalysts for ammonia decomposition Guo, Wei; Vlachos, Dionisios G. Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms9619	journal	October 2015
Solubility Calculation of Active Pharmaceutical Ingredients in Alkanes, Alcohols, Water and their Mixtures Using Various Activity Coefficient Models Diedrichs, Anja; Gmehling, Jürgen Industrial & Engineering Chemistry Research, Vol. 50, Issue 3 https://doi.org/10.1021/ie101373k	journal	February 2011
Chemical Interactions Among Defects in Germanium and Silicon Reiss, Howard; Fuller, C. S.; Morin, F. J. Bell System Technical Journal, Vol. 35, Issue 3 https://doi.org/10.1002/j.1538-7305.1956.tb02393.x	journal	May 1956
Detailed Balance Limit of Efficiency of p‐n Junction Solar Cells Shockley, William; Queisser, Hans J. Journal of Applied Physics, Vol. 32, Issue 3, p. 510-519 https://doi.org/10.1063/1.1736034	journal	March 1961
1-stage CoMT-CAMD: An approach for integrated design of ORC process and working fluid using PC-SAFT Schilling, Johannes; Lampe, Matthias; Gross, Joachim Chemical Engineering Science, Vol. 159 https://doi.org/10.1016/j.ces.2016.04.048	journal	February 2017
An experimental verification of morphology of ibuprofen crystals from CAMD designed solvent Karunanithi, Arunprakash T.; Acquah, Charles; Achenie, Luke E. K. Chemical Engineering Science, Vol. 62, Issue 12 https://doi.org/10.1016/j.ces.2007.02.017	journal	June 2007
Towards the computational design of solid catalysts Nørskov, J.; Bligaard, T.; Rossmeisl, J. Nature Chemistry, Vol. 1, Issue 1, p. 37-46 https://doi.org/10.1038/nchem.121	journal	April 2009
Perovskite solar cells: must lead be replaced – and can it be done? Zhang, Qi; Hao, Feng; Li, Jianbao Science and Technology of Advanced Materials, Vol. 19, Issue 1 https://doi.org/10.1080/14686996.2018.1460176	journal	May 2018
Optimal Molecular Design of Low-Temperature Organic Fluids under Uncertain Conditions Andrés-Martínez, Oswaldo; Flores-Tlacuahuac, Antonio Industrial & Engineering Chemistry Research, Vol. 57, Issue 14 https://doi.org/10.1021/acs.iecr.8b00302	journal	March 2018
Machine learning for molecular and materials science Butler, Keith T.; Davies, Daniel W.; Cartwright, Hugh Nature, Vol. 559, Issue 7715 https://doi.org/10.1038/s41586-018-0337-2	journal	July 2018
Optimal design of solvent blends for environmental impact minimization Buxton, Andrew; Livingston, Andrew G.; Pistikopoulos, Efstratios N. AIChE Journal, Vol. 45, Issue 4 https://doi.org/10.1002/aic.690450415	journal	April 1999
The Evolution of High-Throughput Experimentation in Pharmaceutical Development and Perspectives on the Future Mennen, Steven M.; Alhambra, Carolina; Allen, C. Liana Organic Process Research & Development, Vol. 23, Issue 6 https://doi.org/10.1021/acs.oprd.9b00140	journal	May 2019
Derivative-free optimization: a review of algorithms and comparison of software implementations Rios, Luis Miguel; Sahinidis, Nikolaos V. Journal of Global Optimization, Vol. 56, Issue 3 https://doi.org/10.1007/s10898-012-9951-y	journal	July 2012
Learning surrogate models for simulation-based optimization Cozad, Alison; Sahinidis, Nikolaos V.; Miller, David C. AIChE Journal, Vol. 60, Issue 6 https://doi.org/10.1002/aic.14418	journal	March 2014
A duality-based optimisation approach for the reliable solution of (P, T) phase equilibrium in volume-composition space Pereira, Frances E.; Jackson, George; Galindo, Amparo Fluid Phase Equilibria, Vol. 299, Issue 1 https://doi.org/10.1016/j.fluid.2010.08.001	journal	December 2010
Design of solvents for optimal reaction rate constants Folić, Milica; Adjiman, Claire S.; Pistikopoulos, Efstratios N. AIChE Journal, Vol. 53, Issue 5 https://doi.org/10.1002/aic.11146	journal	January 2007
Automated Generation and Optimal Selection of Biofuel-Gasoline Blends and Their Synthesis Routes Marvin, W. Alex; Rangarajan, Srinivas; Daoutidis, Prodromos Energy & Fuels, Vol. 27, Issue 6 https://doi.org/10.1021/ef4003318	journal	May 2013
Compendium of photovoltaic degradation rates: Photovoltaic degradation rates Jordan, Dirk C.; Kurtz, Sarah R.; VanSant, Kaitlyn Progress in Photovoltaics: Research and Applications, Vol. 24, Issue 7 https://doi.org/10.1002/pip.2744	journal	February 2016
Robust design of optimal solvents for chemical reactions—A combined experimental and computational strategy Zhou, Teng; Lyu, Zhaoxian; Qi, Zhiwen Chemical Engineering Science, Vol. 137 https://doi.org/10.1016/j.ces.2015.07.010	journal	December 2015
Progress and Outlook in Monte Carlo Simulations Theodorou, Doros N. Industrial & Engineering Chemistry Research, Vol. 49, Issue 7 https://doi.org/10.1021/ie9019006	journal	January 2010
Toward Sustainable Chemical Engineering: The Role of Process Systems Engineering Bakshi, Bhavik R. Annual Review of Chemical and Biomolecular Engineering, Vol. 10, Issue 1 https://doi.org/10.1146/annurev-chembioeng-060718-030332	journal	June 2019
The circular economy Stahel, Walter R. Nature, Vol. 531, Issue 7595 https://doi.org/10.1038/531435a	journal	March 2016
Editorial to iCAMD special issue Adjiman, Claire; Bardow, André Chemical Engineering Science, Vol. 159 https://doi.org/10.1016/j.ces.2016.12.038	journal	February 2017
Computer-aided molecular design of solvents for accelerated reaction kinetics Struebing, Heiko; Ganase, Zara; Karamertzanis, Panagiotis G. Nature Chemistry, Vol. 5, Issue 11 https://doi.org/10.1038/nchem.1755	journal	September 2013
The high-throughput highway to computational materials design Curtarolo, Stefano; Hart, Gus L. W.; Nardelli, Marco Buongiorno Nature Materials, Vol. 12, Issue 3 https://doi.org/10.1038/nmat3568	journal	February 2013
Continuous-Molecular Targeting for Integrated Solvent and Process Design Bardow, André; Steur, Klaas; Gross, Joachim Industrial & Engineering Chemistry Research, Vol. 49, Issue 6 https://doi.org/10.1021/ie901281w	journal	February 2010
Sequential-Optimization-Based Framework for Robust Modeling and Design of Heterogeneous Catalytic Systems Rangarajan, Srinivas; Maravelias, Christos T.; Mavrikakis, Manos The Journal of Physical Chemistry C, Vol. 121, Issue 46 https://doi.org/10.1021/acs.jpcc.7b08089	journal	November 2017
Catalyst Design by Interpolation in the Periodic Table: Bimetallic Ammonia Synthesis Catalysts Jacobsen, Claus J. H.; Dahl, Søren; Clausen, Bjerne S. Journal of the American Chemical Society, Vol. 123, Issue 34 https://doi.org/10.1021/ja010963d	journal	August 2001
Solvent Selection in Homogeneous Catalysis—Optimization of Kinetics and Reaction Performance Huxoll, Fabian; Jameel, Froze; Bianga, Jonas ACS Catalysis, Vol. 11, Issue 2 https://doi.org/10.1021/acscatal.0c04431	journal	December 2020
Machine learning‐based atom contribution method for the prediction of surface charge density profiles and solvent design Liu, Qilei; Zhang, Lei; Tang, Kun AIChE Journal, Vol. 67, Issue 2 https://doi.org/10.1002/aic.17110	journal	November 2020
Computer-aided working-fluid design, thermodynamic optimisation and thermoeconomic assessment of ORC systems for waste-heat recovery White, M. T.; Oyewunmi, O. A.; Chatzopoulou, M. A. Energy, Vol. 161 https://doi.org/10.1016/j.energy.2018.07.098	journal	October 2018
Exploring the limits of adsorption-based CO ₂ capture using MOFs with PVSA – from molecular design to process economics Danaci, David; Bui, Mai; Mac Dowell, Niall Molecular Systems Design & Engineering, Vol. 5, Issue 1 https://doi.org/10.1039/c9me00102f	journal	January 2020
Assessing the toxicity of Pb- and Sn-based perovskite solar cells in model organism Danio rerio Babayigit, Aslihan; Duy Thanh, Dinh; Ethirajan, Anitha Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep18721	journal	January 2016
Effect of errors in linear scaling relations and Brønsted–Evans–Polanyi relations on activity and selectivity maps Sutton, Jonathan E.; Vlachos, Dionisios G. Journal of Catalysis, Vol. 338 https://doi.org/10.1016/j.jcat.2016.03.013	journal	June 2016
Designing environmentally safe refrigerants using mathematical programming Duvedi, Amit P.; Achenie, Luke E. K. Chemical Engineering Science, Vol. 51, Issue 15 https://doi.org/10.1016/0009-2509(96)00224-2	journal	August 1996
A strategy for the design and selection of solvents for separation processes. Brignole, Esteban A.; Bottini, Susana; Gani, Rafiqul Fluid Phase Equilibria, Vol. 29 https://doi.org/10.1016/0378-3812(86)85016-6	journal	October 1986
Optimization-based framework for computer-aided molecular design Samudra, Apurva P.; Sahinidis, Nikolaos V. AIChE Journal, Vol. 59, Issue 10 https://doi.org/10.1002/aic.14112	journal	April 2013
Enabling Catalyst Discovery through Machine Learning and High-Throughput Experimentation Williams, Travis; McCullough, Katherine; Lauterbach, Jochen A. Chemistry of Materials, Vol. 32, Issue 1 https://doi.org/10.1021/acs.chemmater.9b03043	journal	November 2019
Derivative-free optimization for chemical product design Sun, Yijia; Sahinidis, Nikolaos V.; Sundaram, Anantha Current Opinion in Chemical Engineering, Vol. 27 https://doi.org/10.1016/j.coche.2019.11.006	journal	March 2020
Efficient integration of optimal solvent and process design using molecular clustering Papadopoulos, Athanasios I.; Linke, Patrick Chemical Engineering Science, Vol. 61, Issue 19 https://doi.org/10.1016/j.ces.2006.06.006	journal	October 2006
Predicting the cradle-to-gate environmental impact of chemicals from molecular descriptors and thermodynamic properties via mixed-integer programming Calvo-Serrano, Raul; González-Miquel, María; Papadokonstantakis, Stavros Computers & Chemical Engineering, Vol. 108 https://doi.org/10.1016/j.compchemeng.2017.09.010	journal	January 2018
Solvents for ring-closing metathesis reactions Adjiman, Claire S.; Clarke, Adam J.; Cooper, Gregory Chemical Communications, Issue 24 https://doi.org/10.1039/b802921k	journal	January 2008
Optimization of the facet structure of transition-metal catalysts applied to the oxygen reduction reaction Núñez, M.; Lansford, J. L.; Vlachos, D. G. Nature Chemistry, Vol. 11, Issue 5 https://doi.org/10.1038/s41557-019-0247-4	journal	April 2019
Solvents in organic synthesis: Replacement and multi-step reaction systems Gani, Rafiqul; Gómez, Paola Arenas; Folić, Milica Computers & Chemical Engineering, Vol. 32, Issue 10 https://doi.org/10.1016/j.compchemeng.2008.01.006	journal	October 2008
Screening Pathways for the Production of Next Generation Biofuels Ulonska, Kirsten; Voll, Anna; Marquardt, Wolfgang Energy & Fuels, Vol. 30, Issue 1 https://doi.org/10.1021/acs.energyfuels.5b02460	journal	December 2015
The case for organic photovoltaics Darling, Seth B.; You, Fengqi RSC Advances, Vol. 3, Issue 39 https://doi.org/10.1039/c3ra42989j	journal	January 2013
The promise of artificial intelligence in chemical engineering: Is it here, finally? Venkatasubramanian, Venkat AIChE Journal, Vol. 65, Issue 2 https://doi.org/10.1002/aic.16489	journal	December 2018
The roles of catalysis and reaction engineering in overcoming the energy and the environment crisis Vlachos, D. G.; Caratzoulas, S. Chemical Engineering Science, Vol. 65, Issue 1 https://doi.org/10.1016/j.ces.2009.09.019	journal	January 2010
Design of alternative refrigerants via global optimization Sahinidis, Nikolaos V.; Tawarmalani, Mohit; Yu, Minrui AIChE Journal, Vol. 49, Issue 7 https://doi.org/10.1002/aic.690490714	journal	July 2003
Multi-objective integrated solvent selection and solvent recycling under uncertainty using a new genetic algorithm Xu, Weiyu; Diwekar, Urmila M. International Journal of Environment and Pollution, Vol. 29, Issue 1/2/3 https://doi.org/10.1504/ijep.2007.012797	journal	January 2007
Toward sustainable circular economies: A computational framework for assessment and design Thakker, Vyom; Bakshi, Bhavik R. Journal of Cleaner Production, Vol. 295 https://doi.org/10.1016/j.jclepro.2021.126353	journal	May 2021

Similar Records

An overview of process systems engineering approaches for process intensification: State of the art

Journal Article · Wed Aug 22 00:00:00 EDT 2018 · Chemical Engineering and Processing · OSTI ID:1642446

Tian, Yuhe; Demirel, Salih Emre; Hasan, M. M. Faruque; +1 more

Perspective: Mechanochemistry of biological and synthetic molecules

Journal Article · Thu Jan 21 00:00:00 EST 2016 · Journal of Chemical Physics · OSTI ID:22493650

Toward ultrafast soft x-ray spectroscopy of organic photovoltaic devices

Journal Article · Fri Jan 19 00:00:00 EST 2024 · Structural Dynamics · OSTI ID:2323404

Garratt, Douglas; Matthews, Mary; Marangos, Jon

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Molecular design
Catalysts
Optimization
Solar cells
Materials

Process Systems Engineering Perspective on the Design of Materials and Molecules

Citation Formats

References (90)

Similar Records

Related Subjects