INTRODUCCIN AL MODELAMIENTOMULTIESCALA UNIVERSIDAD NACIONAL, MEDELLN 21/04/2015 Hugo Hernndez, Dr. rer. nat. E-mail: hugo.hernandez@andercol.com.co Pregunta:for the development of multiscale models for complex chemical systems. www.nobelprize.org www.nobelprize.org 2 INTRODUCCIN AL MODELAMIENTO MULTIESCALA CONTENIDO DE LA PRESENTACIN Qu es? Cmo se hace? Para qu sirve? Dnde encontrarms informacin? Otras preguntas? CIERRE Cundo ydnde se usa? 3 INTRODUCCIN AL MODELAMIENTO MULTIESCALA CONTENIDO DE LA PRESENTACIN Qu es? Cmo se hace? Para qu sirve? Dnde encontrarms informacin? Otras preguntas? CIERRE Cundo ydnde se usa? 4 MODELO MODELO = Representacin de la realidad, que nos permite estudiarla y entenderla www.flickr.com www.flickr.com 5 MULTIESCALA www.youtube.com/watch?v=_IVqMXPFYwI www.youtube.com/watch?v=_IVqMXPFYwI VIVIMOS EN UN UNIVERSO MULTIESCALA! 6 MULTIESCALA: ESPACIO-TIEMPO doi doi: 10.1002/aic.690460902 : 10.1002/aic.6904609027 Representacin matemtica de la realidad observada en dos o ms rdenes de magnitud de tiempo y/o espacio diferentes, pero relacionados.MODELAMIENTO MULTIESCALA www.flickr.com www.flickr.com 8 9 ElEl modelamiento modelamiento multiescala multiescala es el puente quees el puente que conecta los diferentes mtodos computacionalesconecta los diferentes mtodos computacionales empleados en cada una de las escalas individuales. empleados en cada una de las escalas individuales. www.flickr.com www.flickr.com INTRODUCCIN AL MODELAMIENTO MULTIESCALA CONTENIDO DE LA PRESENTACIN Qu es? Cmo se hace? Para qu sirve? Dnde encontrarms informacin? Otras preguntas? CIERRE Cundo ydnde se usa? 10 11 doi doi: 10.1146/annurev.matsci.32.010802.112213 : 10.1146/annurev.matsci.32.010802.112213 ISBN: 0 ISBN: 0--8247 8247--0247 0247--66 A goal of computational materials science is the rapid and accurate prediction of new materials and new properties and features of materials Glotzer and Paul (2002) The successful solution of materials design problems calls for hierarchical, or multiscale, modeling and simulation Kotelyanskii and Theodorou (2004) Para lograr una mejor aproximacin a la realidad! Ejemplos: Gotas de agua Burbujas Funcionalizacin de nanopartculas PARA QU SIRVE? www.youtube.com/watch?v=7Who8EpbvCY www.youtube.com/watch?v=7Who8EpbvCY www.youtube.com/watch?v=tXQEyyChkUg www.youtube.com/watch?v=tXQEyyChkUg www.youtube.com/watch?v=x1bnTDVqktM www.youtube.com/watch?v=x1bnTDVqktM 12 INTRODUCCIN AL MODELAMIENTO MULTIESCALA CONTENIDO DE LA PRESENTACIN Qu es? Cmo se hace? Para qu sirve? Dnde encontrarms informacin? Otras preguntas? CIERRE Cundo ydnde se usa? 13 Polmeros 14 doi doi: 10.3390/polym5020751 : 10.3390/polym5020751 Jerarqua de escalas en materiales polimricos 15 Polimerizacin Heterognea MaxMax Planck Planck Institute Institute ofof Colloids Colloids and Interfaces.and Interfaces. Colloid Colloid Chemistry Chemistry Department Department.. Heterophase Heterophase Polymerization Polymerization Group Group.. 16 doi:10.1016/j.compchemeng.2008.11.007 doi:10.1016/j.compchemeng.2008.11.007 Sistemas Bioqumicos doi doi: 10.1016/j.sbi.2014.01.004 : 10.1016/j.sbi.2014.01.004 Jerarqua de escalas en sistemas bioqumicos Materiales 17 Mecanismos de fractura en metales doi doi: 10.1007/s10820 : 10.1007/s10820--007 007--9054 9054--00doi doi: 10.1016/j.compositesb.2014.09.008 : 10.1016/j.compositesb.2014.09.008 Propiedades mecnicas de materiales compuestos 18 Catlisis heterognea doi doi: 10.1021/ie8003978 : 10.1021/ie8003978 Reactor CSTR doi doi: 10.1016/S1385 : 10.1016/S1385--8947(02)00065 8947(02)00065--77 Reactor tubular Otros procesos 19 doi doi: 10.1021/ie1006382 : 10.1021/ie1006382 Proceso de combustin doi doi: 10.1002/cite.201400022 : 10.1002/cite.201400022 Celdas de combustible INTRODUCCIN AL MODELAMIENTO MULTIESCALA CONTENIDO DE LA PRESENTACIN Qu es? Cmo se hace? Para qu sirve? Dnde encontrarms informacin? Otras preguntas? CIERRE Cundo ydnde se usa? 20 21 doi doi: 10.1179/1743280410Y.0000000002 : 10.1179/1743280410Y.0000000002 22 doi doi: 10.1063/1.2166380 : 10.1063/1.2166380 Flujo de informacin: a) Estocstico b) Reticular 23 doi doi: 10.1146/annurev.physchem.59.032607.093707 : 10.1146/annurev.physchem.59.032607.093707 24 Macroscopic scaleMesoscopic scaleMicroscopic scaleColloidal scale Molecular scale O-SOOHOO-SOOHOOSOOHOH2OH2OH2OH2OH2OH2OH2OH2OH2OH2OMacromolecular scaleAtomistic scale Picometers - Femtoseconds Liters, m3 Meters - Hours Milliliters Centimeters - Minutes Microliters Millimeters - Seconds Femtoliters, attoliters Microns - Milliseconds Nanometers - NanosecondsAngstroms Picoseconds Electronic scale Hernandez, H. (2008)Hernandez, H. (2008) Multiscale Multiscale simulation ofsimulation of heterophase heterophase polymerization. Application to the synthesis ofpolymerization. Application to the synthesis of multicomponent multicomponent colloidal polymer particles. Dr.colloidal polymer particles. Dr. rer rer. Nat. Dissertation.. Nat. Dissertation. Universitt Universitt Potsdam, Germany.Potsdam, Germany.Mtodos por escala Mesoscopic scaleMesoscopic scale Microscopic scaleMicroscopic scale Colloidal scaleColloidal scale Macromolecular scaleMacromolecular scale Molecular/atomistic scaleMolecular/atomistic scale Electronic scaleElectronic scale Conservation equations, lumped kineticsFinite Element Modeling (FEM),Kinetic Monte Carlo Simulation (kMC) Dissipative Particle Dynamics (DPD), Dynamic Density Functional (DDF) Brownian Dynamics Simulation (BD) Coarse-grained Molecular Dynamics Simulation, Lattice Boltzmann Molecular Dynamics Simulation (MD) Monte Carlo Simulation (MC) Quantum mechanics, Mean Field methods 25 Macroscopic scaleMacroscopic scale 26 Electronic scale methodsElectronic scale methods Ab initio methods Ab initio methods Semiempirical methodsSemiempirical methods Hartree-Fock (HF) Density functional theory (DFT) Car-Parrinello Born-Oppenheimer aprox. Quantum MonteCarlo (QMC) -electrons methods Hckel method Pariser-Parr-Pople (PPP) All-valence methods Extended Hckel method Force Field sets (MM4, UFF, CHARMM, GROMOS, etc.) Mtodos escala electrnica 27 doi doi: 10.1002/adma.201101683 : 10.1002/adma.201101683 Integracin de escalas en ingeniera de materiales 28 doi doi: 10.1016/S1385 : 10.1016/S1385--8947(02)00065 8947(02)00065--77 Modelo multiescala en reactores qumicos INTRODUCCIN AL MODELAMIENTO MULTIESCALA CONTENIDO DE LA PRESENTACIN Qu es? Cmo se hace? Para qu sirve? Dnde encontrarms informacin? Otras preguntas? CIERRE Cundo ydnde se usa? 29 PREGUNTAS? 30 INTRODUCCIN AL MODELAMIENTO MULTIESCALA CONTENIDO DE LA PRESENTACIN Qu es? Cmo se hace? Para qu sirve? Dnde encontrarms informacin? Otras preguntas? CIERRE Cundo ydnde se usa? 31 MODELAMIENTO MULTIESCALA: DNDE ENCONTRAR MS INFORMACIN? 32 www.charmm.org www.charmm.org epubs.siam.org/ epubs.siam.org/journal journal//mmsubt mmsubt www.begellhouse.com/journals/multiscale www.begellhouse.com/journals/multiscale--computational computational--engineering.html engineering.html www.chemie.unibas.ch www.chemie.unibas.ch/~steinhauser/index.html /~steinhauser/index.html www.worldscientific.com/worldscinet/jmm www.worldscientific.com/worldscinet/jmm www.acmm.nl www.acmm.nl www.mpikg.mpg.de/en/multiscale www.mpikg.mpg.de/en/multiscale--modelling modelling www.eam.uni www.eam.uni--erlangen.de/research/research erlangen.de/research/research--areas/a3 areas/a3--multiscale multiscale--modeling modeling--and and--simulation/ simulation/ www.ceas.manchester.ac.uk/our www.ceas.manchester.ac.uk/our--research/themes research/themes--challenges/themes/multi challenges/themes/multi--scale scale--modelling/ modelling/ www.multiscale www.multiscale--modelling.eu modelling.eu www.mmbios.org www.mmbios.org INTRODUCCIN AL MODELAMIENTO MULTIESCALA CONTENIDO DE LA PRESENTACIN Qu es? Cmo se hace? Para qu sirve? Dnde encontrarms informacin? Otras preguntas? CIERRE Cundo ydnde se usa? 33 When I discussed my plans with chemistry colleagues, they thought such calculations were impossible Biology colleagues felt that even if we could do such calculations, they would be a waste of time. Martin Karplus Karplus Karplus, M. , M. Spinach Spinach on on the the Ceiling Ceiling: A: A Theoretical Theoretical Chemists Chemists Return Return to to Biology Biology Annu Annu. Rev.. Rev. Biophys Biophys.. Biomol Biomol.. Struct Struct.. 2006. 35:1 2006. 35:147.47. doi doi: 10.1146/annurev.biophys.33.110502.133350: 10.1146/annurev.biophys.33.110502.13335034 Ayatollahi, M. R., S. Shadlou, and M. M. Shokrieh. "Multiscale modeling for mechanical properties of carbon nanotube reinforced nanocomposites subjected to different types of loading." Composite Structures 93.9 (2011): 2250-2259. Bedrov, Dmitry, Chakravarthy Ayyagari, and Grant D. Smith. "Multiscale modeling of poly (ethylene oxide)-poly (propylene oxide)-poly (ethylene oxide) triblock copolymer micelles in aqueous solution." Journal of Chemical Theory and Computation 2.3 (2006): 598-606. Bicerano, Jozef, et al. "Polymer modeling at the dow chemical company." Journal of Macromolecular Science, Part C: Polymer Reviews 44.1 (2004): 53-85. Borodin, Oleg, et al. "Multiscale modeling of viscoelastic properties of polymer nanocomposites." Journal of Polymer Science Part B: Polymer Physics 43.8 (2005): 1005-1013. Braatz, Richard D., et al. "A multiscale systems approach to microelectronic processes." Computers & chemical engineering 30.10 (2006): 1643-1656. Cagin, Tahir, et al. "Multiscale modeling and simulation methods with applications to dendritic polymers." Computational and Theoretical polymer science 11.5 (2001): 345-356. Cao, Yang, Dan Gillespie, and Linda Petzold. "Multiscale stochastic simulation algorithm with stochastic partial equilibrium assumption for chemically reacting systems." Journal of Computational Physics 206.2 (2005): 395-411. Charbon, Christian, and Sriram Swaminarayan. "A multiscale model for polymer crystallization. II: Solidification of a macroscopic part." Polymer Engineering & Science 38.4 (1998): 644-656. Charpentier, Jean-Claude. "Perspective on multiscale methodology for product design and engineering." Computers & Chemical Engineering 33.5 (2009): 936-946. Chatterjee, Abhijit, and Dionisios G. Vlachos. "Multiscale spatial Monte Carlo simulations: Multigriding, computational singular perturbation, and hierarchical stochastic closures." The Journal of chemical physics 124.6 (2006): 064110. Choi, Sang Wook, Julian Morris, and In-Beum Lee. "Nonlinear multiscale modelling for fault detection and identification." Chemical engineering science 63.8 (2008): 2252-2266. Cuitio, Alberto M., et al. "A multiscale approach for modeling crystalline solids." Journal of computer-aided materials design 8.2-3 (2001): 127-149. de la Rubia, Tomas Diaz, et al. "Multiscale modelling of plastic flow localization in irradiated materials." Nature 406.6798 (2000): 871-874. De Pablo, Juan J., and Fernando A. Escobedo. "Molecular simulations in chemical engineering: Present and future." AIChE Journal 48.12 (2002): 2716-2721. Deglmann, Peter, et al. "Prediction of propagation rate coefficients in free radical solution polymerization based on accurate quantum chemical methods: vinylic and related monomers, including acrylates and acrylic acid." Macromolecular Reaction Engineering 3.9 (2009): 496-515. Dickey, Allison N., and Roland Faller. "Investigating interactions of biomembranes and alcohols: a multiscale approach." Journal of Polymer Science Part B: Polymer Physics 43.8 (2005): 1025-1032. 35 Informacin adicional Dez-Pascual, Ana M., et al. "Multiscale fiber-reinforced thermoplastic composites incorporating carbon nanotubes: A review." Current Opinion in Solid State and Materials Science 18.2 (2014): 62-80. Drathi, M. R., and A. Ghosh. "Multiscale modeling of polymer-matrix composites." Computational Materials Science 99 (2015): 62-66. Elliott, J. A. "Novel approaches to multiscale modelling in materials science." International Materials Reviews 56.4 (2011): 207-225. Erinc, M., M. van Dijk, and V. G. Kouznetsova. "Multiscale modeling of residual stresses in isotropic conductive adhesives with nano-particles." Computational Materials Science 66 (2013): 50-64. Estrada-Tejedor, Roger, Laia Ros-Blanco, and Jordi Teixid Closa. "Multiscale modeling for complex chemical systems: Highlights about the Nobel Prize in Chemistry 2013." Afinidad 71.566 (2014). Fermeglia, Maurizio, and Sabrina Pricl. "Multiscale modeling for polymer systems of industrial interest." Progress in Organic Coatings 58.2 (2007): 187-199. Fermeglia, Maurizio, and Sabrina Pricl. "Multiscale molecular modeling in nanostructured material design and process system engineering." Computers & Chemical Engineering 33.10 (2009): 1701-1710. Field, Robert W., Ho Yan Wu, and Jun Jie Wu. "Multiscale modeling of membrane distillation: some theoretical considerations." Industrial & Engineering Chemistry Research 52.26 (2013): 8822-8828. Frank, Xavier, et al. "A multiscale approach for modeling bubbles rising in non-Newtonian fluids." Industrial & Engineering Chemistry Research 51.4 (2011): 2084-2093. Fujita, M., and Y. Yamaguchi. "Multiscale simulation method for self-organization of nanoparticles in dense suspension." Journal of Computational Physics 223.1 (2007): 108-120. Gani, Rafiqul, and Ignacio E. Grossmann. "Process Systems Engineering and CAPEwhat next?." 17th European Symposium on Computed Aided Process Engineering. Vol. 24. Elsevier, 2007. Gavrilov, Alexey A., Pavel V. Komarov, and Pavel G. Khalatur. "Thermal Properties and Topology of Epoxy Networks: A Multiscale Simulation Methodology." Macromolecules (2014). Ge, Wei, et al. "Multiscale Discrete SupercomputingA Game Changer for Process Simulation?." Chemical Engineering & Technology 38.4 (2015): 575-584. Ghoufi, Aziz, et al. "Toward a coarse graining/all atoms force field (CG/AA) from a multiscale optimization method: an application to the MCM-41 mesoporous silicates." Journal of Chemical Theory and Computation 6.10 (2010): 3212-3222. Glotzer, Sharon C., and Wolfgang Paul. "Molecular and mesoscale simulation methods for polymer materials." Annual Review of Materials Research 32.1 (2002): 401-436. Goddard, William A., et al. "Strategies for multiscale modeling and simulation of organic materials: polymers and biopolymers." Computational and Theoretical Polymer Science 11.5 (2001): 329-343. Goga, Nicolae, et al. "Benchmark of Schemes for Multiscale Molecular Dynamics Simulations." Journal of Chemical Theory and Computation (2015). 36 Informacin adicional Gu, Xiaohong, et al. "Multiscale physical characterization of an outdoor-exposed polymeric coating system." Journal of Coatings Technology and Research 6.1 (2009): 67-79. Gubbins, Keith E., and Joshua D. Moore. "Molecular modeling of matter: Impact and prospects in engineering." Industrial & Engineering Chemistry Research 49.7 (2010): 3026-3046. Guo, Bao-Yu, et al. "Toward the development of an integrated multiscale model for electrostatic precipitation." Industrial & Engineering Chemistry Research 52.33 (2013): 11282-11293. Heyden, Andreas, and Donald G. Truhlar. "Conservative algorithm for an adaptive change of resolution in mixed atomistic/coarse-grained multiscale simulations." Journal of Chemical Theory and Computation 4.2 (2008): 217-221. Hernndez, Hugo F., and Klaus Tauer. "Brownian dynamics simulation of the capture of primary radicals in dispersions of colloidal polymer particles." Industrial & engineering chemistry research 46.13 (2007): 4480-4485. Hernandez, Hugo F., and Klaus Tauer. "Brownian dynamics simulation studies on radical capture in emulsion polymerization." Macromolecular Symposia. Vol. 259. No. 1. WILEYVCH Verlag, 2007. Hernandez, Hugo F., and Klaus Tauer. "Stochastic simulation of imperfect mixing in free radical polymerization." Macromolecular symposia. Vol. 271. No. 1. WILEYVCH Verlag, 2008. Hernandez, Hugo F., and Klaus Tauer. "Brownian dynamics and kinetic Monte Carlo simulation in emulsion polymerization." Computer Aided Chemical Engineering 25 (2008): 769-774. Hernandez, Hugo F., and Klaus Tauer. "Radical desorption kinetics in emulsion polymerization. 1. Theory and simulation." Industrial & Engineering Chemistry Research 47.24 (2008): 9795-9811. Hernandez Garcia, Hugo Fernando. Multiscale simulation of heterophase polymerization: application to the synthesis of multicomponent colloidal polymer particles. Diss. Universittsbibliothek, 2008. Hernndez, Hugo F., and Klaus Tauer. "Modeling of molecular transfer in heterophase polymerization." Macromolecular Reaction Engineering 3.7 (2009): 375-397. Hernandez, Hugo F., and Klaus Tauer. "Radical Desorption Kinetics in Emulsion Polymerization, 2Brownian Dynamics Simulation of Radical Desorption in NonHomogeneous Particles." Macromolecular Theory and Simulations 19.5 (2010): 249-257. Hongying Cheng, Mary, et al. "Modeling reactive compatibilization of a binary blend with interacting particles." The Journal of chemical physics 118.19 (2003): 9044-9052. Hosseini, Seyed Ali, and Nilay Shah. "Multiscale modelling of biomass pretreatment for biofuels production." Chemical Engineering Research and Design 87.9 (2009): 1251-1260. Izvekov, Sergei, and Gregory A. Voth. "A multiscale coarse-graining method for biomolecular systems." The Journal of Physical Chemistry B 109.7 (2005): 2469-2473. Jensen, Klavs F., Seth T. Rodgers, and Rajesh Venkataramani. 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