INTRODUCCIN AL

MODELAMIENTO
MULTIESCALA
Hugo Hernndez, Dr. rer. nat.
E-mail: hugo.hernandez@andercol.com.co

UNIVERSIDAD NACIONAL, MEDELLN

21/04/2015

Pregunta:

for the development of multiscale models for complex chemical systems.

www.nobelprize.org

INTRODUCCIN AL
MODELAMIENTO MULTIESCALA
CONTENIDO DE LA PRESENTACIN

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INTRODUCCIN AL
MODELAMIENTO MULTIESCALA
CONTENIDO DE LA PRESENTACIN

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MODELO

www.flickr.com

MODELO = Representacin de la realidad,

que nos permite estudiarla y entenderla

MULTIESCALA
VIVIMOS EN UN UNIVERSO MULTIESCALA!

www.youtube.com/watch?v=_IVqMXPFYwI

MULTIESCALA: ESPACIO-TIEMPO

doi:: 10.1002/aic.690460902
doi

MODELAMIENTO MULTIESCALA
Representacin matemtica de la realidad
observada en dos o ms rdenes de magnitud
de tiempo y/o espacio diferentes, pero
relacionados.

www.flickr.com

www.flickr.com

El modelamiento multiescala es el puente que

conecta los diferentes mtodos computacionales
empleados en cada una de las escalas individuales.

INTRODUCCIN AL
MODELAMIENTO MULTIESCALA
CONTENIDO DE LA PRESENTACIN

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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)
doi:: 10.1146/annurev.matsci.32.010802.112213
doi

The successful solution of materials design problems

calls for hierarchical, or multiscale, modeling and
simulation
Kotelyanskii and Theodorou (2004)
ISBN: 00-8247
8247--0247
0247--6

11

PARA QU SIRVE?
Para lograr una mejor aproximacin a la
realidad!
Ejemplos:
Gotas de agua
Burbujas
Funcionalizacin de
nanopartculas

www.youtube.com/watch?v=7Who8EpbvCY

www.youtube.com/watch?v=tXQEyyChkUg
www.youtube.com/watch?v=x1bnTDVqktM

12

INTRODUCCIN AL
MODELAMIENTO MULTIESCALA
CONTENIDO DE LA PRESENTACIN

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dnde se usa?
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Polmeros

Jerarqua de escalas en materiales polimricos

doi:: 10.3390/polym5020751
doi

14

Polimerizacin Heterognea

Max Planck Institute of Colloids and Interfaces. Colloid Chemistry Department

Department.. Heterophase Polymerization Group
Group..

15

Sistemas Bioqumicos

doi:: 10.1016/j.sbi.2014.01.004
doi

Jerarqua de escalas en sistemas bioqumicos

doi:10.1016/j.compchemeng.2008.11.007

16

Materiales

Mecanismos de fractura en metales

doi:: 10.1007/s10820doi
10.1007/s10820-007
007--9054
9054--0

Propiedades mecnicas de materiales compuestos

doi:: 10.1016/j.compositesb.2014.09.008
doi

17

Catlisis heterognea

Reactor tubular

Reactor CSTR

doi:: 10.1021/ie8003978
doi

doi:: 10.1016/S1385doi
10.1016/S1385-8947(02)00065
8947(02)00065--7
18

Otros procesos

Proceso de combustin
doi:: 10.1021/ie1006382
doi

Celdas de combustible
doi:: 10.1002/cite.201400022
doi

19

INTRODUCCIN AL
MODELAMIENTO MULTIESCALA
CONTENIDO DE LA PRESENTACIN

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doi:: 10.1179/1743280410Y.0000000002
doi
21

Flujo de informacin: a) Estocstico b) Reticular

doi:: 10.1063/1.2166380
doi

22

doi:: 10.1146/annurev.physchem.59.032607.093707
doi

23

Liters, m3
Meters - Hours

Macroscopic scale

Milliliters
Centimeters - Minutes

Microliters
Millimeters - Seconds

Mesoscopic scale

Microscopic scale

Femtoliters, attoliters
Microns - Milliseconds

Colloidal scale

H2O
O

HO

H2O

H2O

HO

O-

HO

H2O

S
O

S
O

O-

H2O

H2O
H2O

H2O

H2O

H2O

Electronic scale

Atomistic scale

Picometers - Femtoseconds

Molecular scale
Angstroms
Picoseconds

Macromolecular scale
Nanometers - Nanoseconds

Hernandez, H. (2008) Multiscale simulation of heterophase polymerization. Application to the synthesis of

multicomponent colloidal polymer particles. Dr. rer
rer.. Nat. Dissertation. Universitt Potsdam, Germany.

24

Mtodos por escala

Macroscopic scale

Conservation equations, lumped kinetics

Mesoscopic scale

Finite Element Modeling (FEM),

Kinetic Monte Carlo Simulation (kMC)

Microscopic scale

Dissipative Particle Dynamics (DPD),

Dynamic Density Functional (DDF)

Colloidal scale

Brownian Dynamics Simulation (BD)

Macromolecular scale

Coarse-grained Molecular Dynamics Simulation,

Lattice Boltzmann

Molecular/atomistic scale

Molecular Dynamics Simulation (MD)

Monte Carlo Simulation (MC)

Electronic scale

Quantum mechanics, Mean Field methods

25

Mtodos escala electrnica

Ab initio
methods

Hartree-Fock (HF)
Density functional theory (DFT)
Car-Parrinello
Born-Oppenheimer aprox.
Quantum MonteCarlo (QMC)

Electronic scale
methods
Semiempirical
methods

-electrons methods
Hckel method
Pariser-Parr-Pople (PPP)
All-valence methods
Extended Hckel method
Force Field sets (MM4, UFF,
CHARMM, GROMOS, etc.)

26

Integracin de escalas en ingeniera de materiales

doi:: 10.1002/adma.201101683
doi
27

Modelo multiescala en reactores qumicos

doi:: 10.1016/S1385doi
10.1016/S1385-8947(02)00065
8947(02)00065--7
28

INTRODUCCIN AL
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PREGUNTAS?

30

INTRODUCCIN AL
MODELAMIENTO MULTIESCALA
CONTENIDO DE LA PRESENTACIN

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MODELAMIENTO MULTIESCALA:
DNDE ENCONTRAR MS INFORMACIN?
www.acmm.nl
www.ceas.manchester.ac.uk/our-research/themes
www.ceas.manchester.ac.uk/ourresearch/themes-challenges/themes/multi--scale
challenges/themes/multi
scale--modelling/
www.chemie.unibas.ch/~steinhauser/index.html
www.chemie.unibas.ch
/~steinhauser/index.html
www.mpikg.mpg.de/en/multiscale--modelling
www.mpikg.mpg.de/en/multiscale
www.eam.uni-erlangen.de/research/research
www.eam.unierlangen.de/research/research-areas/a3--multiscale
areas/a3
multiscale--modeling
modeling--and
and--simulation/
epubs.siam.org/journal
epubs.siam.org/
journal//mmsubt
www.begellhouse.com/journals/multiscalewww.begellhouse.com/journals/multiscalecomputational--engineering.html
computational
www.worldscientific.com/worldscinet/jmm
www.charmm.org
www.mmbios.org
www.multiscale--modelling.eu
www.multiscale
32

INTRODUCCIN AL
MODELAMIENTO MULTIESCALA
CONTENIDO DE LA PRESENTACIN

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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, M. Spinach
Karplus,
Spinach on the Ceiling
Ceiling:: A Theoretical Chemists Return to Biology
Biology Annu
Annu.. Rev. Biophys
Biophys..
Biomol.. Struct
Biomol
Struct.. 2006. 35:1
35:147. doi
doi:: 10.1146/annurev.biophys.33.110502.133350

34

Informacin adicional

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chemically reacting systems." Journal of Computational Physics 206.2 (2005): 395-411.
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35

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Materials Research 32.1 (2002): 401-436.
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36

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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.
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Aided Chemical Engineering 25 (2008): 769-774.
Hernandez, Hugo F., and Klaus Tauer. "Radical desorption kinetics in emulsion polymerization. 1. Theory and simulation." Industrial &
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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.
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37

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39

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