Process Intensification : 1. Fundamentals and Molecular Level

The article contains sections titled: 1. Introduction 1.1. Paradigm Shift in Chemical and Process Engineering 1.2. Definition and Classification of Process Intensification 2. Process Intensification at the Molecular Level 2.1. Planning of Reaction Routes 2.1.1. Selection of the Main Reactant Molecule “A” 2.1.1.1. Atomicity Efficiency 2.1.1.2. Transformation Efficiency 2.1.1.3. Feedstock 2.1.2. Selection of the Partner Reactant Molecule “B” 2.1.2.1. Avoid Couple Products 2.1.2.2. Avoid Side Reactions 2.1.3. Example: Different Routes for the Production of Cyclohexanol and Adipic Acid 2.1.3.1. Cyclohexanol Synthesis 2.1.3.2. Adipic Acid Synthesis 2.2. Selection of the Catalyst 2.2.1. Dream Reactions 2.2.1.1. Methane 2.2.1.2. Carbon Dioxide 2.2.1.3. Benzene 2.2.1.4. Renewables 2.2.2. Molecular Design of Homogeneous Catalysts 2.2.2.1. General Aspects 2.2.2.2. Example: Hydroformylation 2.2.2.3. Concluding Remarks and Future Perspective 2.2.3. Molecular Design of Heterogeneous Catalysts 2.2.3.1. Quantum Chemical Calculations 2.2.3.2. Atomistic Simulations 2.2.3.3. Concluding Remarks and Future Perspective

[1]  M. El-Sayed,et al.  Catalysis with transition metal nanoparticles in colloidal solution: nanoparticle shape dependence and stability. , 2005, The journal of physical chemistry. B.

[2]  Jacek Klinowski,et al.  Systematic enumeration of microporous solids: towards designer catalysts. , 2007, Angewandte Chemie.

[3]  Clausen,et al.  Design of a surface alloy catalyst for steam reforming , 1998, Science.

[4]  Combinatorial computational chemistry approach to the design of methanol synthesis catalyst , 2002 .

[5]  James Wei.  Chemical Engineering Education in Post-Industrial America. Commentary , 2008 .

[6]  Suljo Linic,et al.  Selectivity driven design of bimetallic ethylene epoxidation catalysts from first principles , 2004 .

[7]  B S Clausen,et al.  Catalyst design by interpolation in the periodic table: bimetallic ammonia synthesis catalysts. , 2001, Journal of the American Chemical Society.

[8]  Stephen B. Jaffe,et al.  Building useful models of complex reaction systems in petroleum refining , 1996 .

[9]  Daan Frenkel,et al.  Configurational bias Monte Carlo: a new sampling scheme for flexible chains , 1992 .

[10]  Niket S. Kaisare,et al.  Hierarchical multiscale model-based design of experiments, catalysts, and reactors for fuel processing , 2006, Comput. Chem. Eng..

[11]  Momoji Kubo,et al.  Combinatorial computational chemistry approach to the design of deNOx catalysts , 2000 .

[12]  Amit M. Katariya,et al.  Two-Step Reactive Distillation Process for Cyclohexanol Production from Cyclohexene , 2009 .

[13]  Vadim V. Guliants,et al.  Recent developments in catalysis using nanostructured materials , 2009 .

[14]  M. Mavrikakis,et al.  Alloy catalysts designed from first principles , 2004, Nature materials.

[15]  Ferdi Schüth,et al.  ENGINEERED POROUS CATALYTIC MATERIALS , 2005 .

[16]  Akira Endou,et al.  Combinatorial computational chemistry approach to the design of metal catalysts for deNOx , 2004 .

[17]  P. Hu,et al.  Utilization of the three-dimensional volcano surface to understand the chemistry of multiphase systems in heterogeneous catalysis. , 2008, Journal of the American Chemical Society.

[18]  P. B. Webb,et al.  Continuous flow homogeneous catalysis: hydroformylation of alkenes in supercritical fluid–ionic liquid biphasic mixtures , 2001 .

[19]  Astrid Boisen,et al.  Optimal Catalyst Curves: Connecting Density Functional Theory Calculations with Industrial Reactor Design and Catalyst Selection , 2002 .

[20]  A. Endou,et al.  Design of new catalysts for ecological high-quality transportation fuels by combinatorial computational chemistry and tight-binding quantum chemical molecular dynamics approaches , 2004 .

[21]  W. H. Weinberg,et al.  High throughput experimental and theoretical predictive screening of materials : A comparative study of search strategies for new fuel cell anode catalysts , 2003 .

[22]  Thomas Bligaard,et al.  Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts , 2006 .

[23]  V. Parmon,et al.  Nitrous oxide in oxidation chemistry and catalysis : application and production , 2005 .

[24]  Joseph Haggin,et al.  Chemists Seek Greater Recognition for Catalysis , 1993 .

[25]  Thomas Bligaard,et al.  The Brønsted–Evans–Polanyi relation and the volcano curve in heterogeneous catalysis , 2004 .

[26]  J. W. Frost,et al.  Environmentally compatible synthesis of adipic acid from D-glucose , 1994 .

[27]  B. Pugin,et al.  Selective Hydrogenation for Fine Chemicals: Recent Trends and New Developments , 2003 .

[28]  K. Sundmacher,et al.  A Novel Reactive Distillation Process for the Indirect Hydration of Cyclohexene to Cyclohexanol Using a Reactive Entrainer , 2008 .

[29]  J.E.S. Venart,et al.  Flixborough: the Explosion and its Aftermath , 2004 .

[30]  Thomas Bligaard,et al.  Trends in the catalytic CO oxidation activity of nanoparticles. , 2008, Angewandte Chemie.

[31]  Berend Smit,et al.  Towards a molecular understanding of shape selectivity , 2008, Nature.

[32]  Martin J. Sanborn,et al.  Diffusion of binary mixtures of CF4 and n-alkanes in faujasite , 2000 .

[33]  K. Sundmacher,et al.  Towards a Methodology for the Systematic Analysis and Design of Efficient Chemical Processes - Part 1: From Unit Operations to Elementary Process Function- , 2008 .

[34]  C. Gordon.  New developments in catalysis using ionic liquids , 2001 .

[35]  Noyori,et al.  A "Green" route to adipic acid: direct oxidation of cyclohexenes with 30 percent hydrogen peroxide , 1998, Science.

[36]  P. Raybaud,et al.  Kinetic interpretation of catalytic activity patterns based on theoretical chemical descriptors , 2003 .

[37]  P. Floch.  Phosphaalkene, phospholyl and phosphinine ligands: New tools in coordination chemistry and catalysis , 2006 .

[38]  Michael W. Deem,et al.  Toward a Database of Hypothetical Zeolite Structures , 2006 .

[39]  L. Broadbelt,et al.  Applications of molecular modeling in heterogeneous catalysis research , 2000 .

[40]  Juan J. de Pablo,et al.  Simulation of polyethylene above and below the melting point , 1992 .

[41]  J. Nørskov,et al.  Towards the computational design of solid catalysts. , 2009, Nature chemistry.

[42]  Berend Smit,et al.  Novel scheme to study structural and thermal properties of continuously deformable molecules , 1992 .

[43]  Clive Cohen.  The early history of chemical engineering: a reassessment , 1996 .

[44]  S. Churchill.  Role of Universalities in Chemical Engineering , 2007 .

[45]  Gérard Férey,et al.  Hybrid porous solids: past, present, future. , 2008, Chemical Society reviews.