Simulation and Statistical Physics of Complex Fluids

Main content

There is a range of properties of macromolecular systems that can be uncovered, understood, investigated qualitatively or quantitatively by inspection of simpler systems. Such simpler, or coarse-grained systems, do contain atomistic details only when necessary. They typically employ polymer representations that contain the relevant structural, dynamical, and topological ingredients. Often, simulation methods such as nonequilibrium molecular/Brownian dynamics or Monte Carlo methods can be adapted or developed to handle the model systems, where we make use of our supercomputing resources to tackle otherwise time-consuming numerical problems. Eventually, the complex system of interacting species can be well described by analytic theoretical approaches involving Fokker-Planck equations, dynamical systems, or theories of Flory-type. As part of these efforts, we develop efficient algorithms for the generation, equilibration and characterization of complex macromolecular systems. Examples for complex fluids under study include polymer melts and solutions, liquid crystals, polymer nanocomposites, ferrofluids, actin filaments, micelles, brushes, networks and gels.

Related publications

Nanoparticles and their composites

Shape effect in cellular uptake of PEGylated nanoparticles: Comparison between sphere, rod, cube and disk
Li, Ying; Kröger, Martin; Liu, Wing Kam
Nanoscale 7 (2015) 16631-16646
Dynamic structure of unentangled polymer chains in the vicinity of non-attractive nanoparticles
Li, Ying; Kröger, Martin; Liu, Wing K.
Soft Matter 10 (2014) 1723-1737
Endocytosis of PEGylated nanoparticles accompanied by structural and free energy changes of the grafted polyethylene glycol
Li, Ying; Kröger, Martin; Liu, Wing Kam
Biomaterials 35 (2014) 8467-8478
Nanoparticle Effect on the Dynamics of Polymer Chains and Their Entanglement Network
Li, Ying; Kröger, Martin; Liu, Wing Kam
Physical Review Letters 109 (2012) 118001
Nanoparticle Geometrical Effect on Structure, Dynamics and Anisotropic Viscosity of Polyethylene Nanocomposites
Li, Ying; Kröger, Martin; Liu, Wing Kam
Macromolecules 45 (2012) 2099-2112
Adsorption of core-shell nanoparticles at liquid–liquid interfaces
Isa, Lucio; Amstad, Esther; Schwenke, Konrad; Del Gado, Emanuela; Ilg, Patrick; Kröger, Martin; Reimhult, Erik
Soft Matter 7 (2011) 7663-7675
Influence of Nanorod Inclusions on Structure and Primitive Path Network of Polymer Nanocomposites at Equilibrium and Under Deformation
Toepperwein, Gregory N.; Karayiannis, Nikos Ch.; Riggleman, Robert A.; Kröger, Martin; de Pablo, Juan J.
Macromolecules 44 (2011) 1034-1045

 

Ferrofluids

Anisotropic self-diffusion in ferrofluids studied via Brownian dynamics simulations
Ilg, Patrick; Kröger, Martin
Physical Review E 72 (2005) 031504
Anisotropy of the magnetoviscous effect in ferrofluids
Ilg, Patrick; Kröger, Martin; Hess, Siegfried
Physical Review E 71 (2005) 051201
Magnetoviscosity of semidilute ferrofluids and the role of dipolar interactions: Comparison of molecular simulations and dynamical mean-field theory
Ilg, Patrick; Kröger, Martin; Hess, Siegfried
Physical Review E 71 (2005) 031205
Structure and rheology of model-ferrofluids under shear flow
Ilg, Patrick; Kröger, Martin; Hess, Siegfried
Journal of Magnetism and Magnetic Materials 289 (2005) 325-327
Simple models for complex nonequilibrium fluids
Kröger, Martin
Physics Reports 390 (2004) 453-551
Magnetoviscous model fluids
Kröger, Martin; Ilg, Patrick; Hess, Siegfried
Journal of Physics. Condensed Matter 15 (2003) S1403-S1423
Rheology: From simple and to complex fluids
Hess, S.; Aust, C.; Bennett, L.; Kröger, M.; Pereira Borgmeyer, C.; Weider, T.
Physica A 240 (1997) 126-144

 

Gels

Effect of polymer solvent on the mechanical properties of entangled polymer gels: Coarse-grained molecular simulation
Sliozberg, Yelena R.; Mrozek, Randy A.; Schieber, Jay D.; Kröger, Martin; Lenhart, Joseph L.; Andzelm, Jan W.
Polymer 54 (2013) 2555-2564
Modelling and confocal microscopy of biopolymer mixtures in confined geometries
Fransson, Sophia; Peleg, Orit; Lorén, Niklas; Hermansson, Anne-Marie; Kröger, Martin
Soft Matter 6 (2010) 2713-2722
Effect of network topology on phase separation in two-dimensional Lennard-Jones networks
Peleg, Orit; Kröger, Martin; Rabin, Yitzhak
Physical Review E 79 (2009) 040401
Formation of double helical and filamentous structures in models of physical and chemical gels
Kröger, Martin; Peleg, Orit; Ding, Yi; Rabin, Yitzhak
Soft Matter 4 (2008) 18-28
Model of microphase separation in two-dimensional gels
Peleg, Orit; Kröger, Martin; Rabin, Yitzhak
Macromolecules 41 (2008) 3267-3275
Filamentous networks in phase-separating two-dimensional gels
Peleg, O.; Kröger, M.; Hecht, I.; Rabin, Y.
Europhysics Letters : A Letters Journal Exploring The Frontiers of Physics 77 (2007) 58007

 

Entanglements

Molecular simulation guided constitutive modeling on finite strain viscoelasticity of elastomers
Li, Ying; Tang, Shan; Kröger, Martin; Liu, Wing Kam
Journal of The Mechanics and Physics of Solids 88 (2016) 204-226
Pulling-force-induced elongation and alignment effects on entanglement and knotting characteristics of linear polymers in a melt
Panagiotou, E.; Kröger, M.
Physical Review E 90 (2014) 042602
Primitive-path statistics of entangled polymers: Mapping multi-chain simulations onto single-chain mean-field models
Steenbakkers, Rudi J.A.; Tzoumanekas, Christos; Li, Ying; Liu, Wing Kam; Kröger, Martin; Schieber, Jay D.
New Journal of Physics 16 (2014) 015027
The effect of polymer chain length on the mechanical properties of triblock copolymer gels
Chantawansri, Tanya L.; Sirk, Timothy W.; Mrozek, Randy A.; Lenhart, Joseph L.; Kröger, Martin; Sliozberg, Yelena R.
Chemical Physics Letters 612 (2014) 157-161
Effect of polymer solvent on the mechanical properties of entangled polymer gels: Coarse-grained molecular simulation
Sliozberg, Yelena R.; Mrozek, Randy A.; Schieber, Jay D.; Kröger, Martin; Lenhart, Joseph L.; Andzelm, Jan W.
Polymer 54 (2013) 2555-2564
Writhe and mutual entanglement combine to give the entanglement length
Panagiotou, E.; Kröger, Martin; Millett, K.C.
Physical Review E 88 (2013) 062604
Viscoelasticity of carbon nanotube buckypaper: Zipping-unzipping mechanism and entanglement effects
Li, Ying; Kröger, Martin
Soft Matter 8 (2012) 7822-7830
A predictive multiscale computational framework for viscoelastic properties of linear polymers
Li, Ying; Tang, Shan; Abberton, Brendan C.; Kröger, Martin; Burkhart, Craig; Jiang, Bing; Papakonstantopoulos, George J.; Poldneff, Mike; Liu, Wing Kam
Polymer 53 (2012) 5935-5952
Nanoparticle Effect on the Dynamics of Polymer Chains and Their Entanglement Network
Li, Ying; Kröger, Martin; Liu, Wing Kam
Physical Review Letters 109 (2012) 118001
Entanglements and Dynamics of Polymer Melts near a SWCNT
Karatrantos, Argyrios; Composto, Russell J.; Winey, Karen I.; Kröger, Martin; Clarke, Nigel
Macromolecules 45 (2012) 7274-7281
Nanoparticle Geometrical Effect on Structure, Dynamics and Anisotropic Viscosity of Polyethylene Nanocomposites
Li, Ying; Kröger, Martin; Liu, Wing Kam
Macromolecules 45 (2012) 2099-2112
A theoretical evaluation of the effects of carbon nanotube entanglement and bundling on the structural and mechanical properties of buckypaper
Li, Ying; Kröger, Martin
Carbon 50 (2012) 1793-1806
Computational study on entanglement length and pore size of carbon nanotube buckypaper
Li, Ying; Kröger, Martin
Applied Physics Letters 100 (2012) 021907
Primitive chain network study on uncrosslinked and crosslinked cis-polyisoprene polymers
Li, Ying; Kröger, Martin; Liu, Wing Kam
Polymer 52 (2011) 5867-5878
Influence of Nanorod Inclusions on Structure and Primitive Path Network of Polymer Nanocomposites at Equilibrium and Under Deformation
Toepperwein, Gregory N.; Karayiannis, Nikos Ch.; Riggleman, Robert A.; Kröger, Martin; de Pablo, Juan J.
Macromolecules 44 (2011) 1034-1045
Quantifying chain reptation in entangled polymer melts: Topological and dynamical mapping of atomistic simulation results onto the tube model
Stephanou, Pavlos S.; Baig, Chunggi; Tsolou, Georgia; Mavrantzas, Vlasis G.; Kröger, Martin
The Journal of Chemical Physics 132 (2010) 124904
Understanding Dynamics in Binary Mixtures of Entangled cis-1,4-Polybutadiene Melts at the Level of Primitive Path Segments by Mapping Atomistic Simulation Data onto the Tube Model
Baig, Chunggi; Stephanou, Pavlos S.; Tsolou, Georgia; Mavrantzas, Vlasis G.; Kröger, Martin
Macromolecules 43 (2010) 8239-8250
Flow Effects on Melt Structure and Entanglement Network of Linear Polymers: Results from a Nonequilibrium Molecular Dynamics Simulation Study of a Polyethylene Melt in Steady Shear
Baig, Chunggi; Mavrantzas, Vlasis G.; Kröger, Martin
Macromolecules 43 (2010) 6886-6902
Structure, Dimensions, and Entanglement Statistics of Long Linear Polyethylene Chains
Foteinopoulou, Katerina; Karayiannis, Nikos Ch.; Laso, Manuel; Kröger, Martin
The Journal of Physical Chemistry. B 113 (2009) 442-455
Random packing of model polymers: Local structure, topological hindrance and universal scaling
Laso, Manuel; Karayiannis, Nikos Ch.; Foteinopoulou, Katerina; Mansfield, Marc L.; Kröger, Martin
Soft Matter 5 (2009) 1762-1770
Topological analysis of polymeric melts: Chain-length effects and fast-converging estimators for entanglement length
Hoy, Robert S.; Foteinopoulou, Katerina; Kröger, Martin
Physical Review E 80 (2009) 031803
Combined molecular algorithms for the generation, equilibration and topological analysis of entangled polymers: Methodology and performance
Karayiannis, Nikos Ch.; Kröger, Martin
International Journal of Molecular Sciences 10 (2009) 5054-5089
Universal Scaling, Entanglements, and Knots of Model Chain Molecules
Foteinopoulou, Katherina; Karayiannis Nikos C.; Laso, Manuel; Kröger, Martin; Mansfield, Marc L.
Physical Review Letters 101 (2008) 265702
Rheological and entanglement characteristics of linear chain polyethylene liquids in planar Couette and planar elongational flows
Kim, Jun M.; Keffer, David J.; Kröger, Martin; Edwards, Brian J.
Journal of Non-Newtonian Fluid Mechanics 152 (2008) 168-183
Primitive path networks generated by annealing and geometrical methods: Insights into differences
Shanbhag, Sachin; Kröger, Martin
Macromolecules 40 (2007) 2897-2903
Primitive path identification and entanglement statistics in polymer melts: Results from direct topological analysis on atomistic polyethylene models
Foteinopoulou, Katerina; Karayiannis, Nikos C.; Mavrantzas, Vlasis G.; Kröger, Martin
Macromolecules 39 (2006) 4207-4216
Shortest multiple disconnected path for the analysis of entanglements in two- and three-dimensional polymeric systems
Kröger, Martin
Computer Physics Communications 168 (2005) 209-232
Linear Viscoelastic Behavior of Unentangled Polymer Melts via Non-Equilibrium Molecular Dynamics
Hernández Cifre, José Gines; Hess, Siegfried; Kröger, Martin
Macromolecular Theory and Simulations 13 (2004) 748-753
Crossover from the rouse to the entangled polymer melt regime: Signals from long, detailed atomistic molecular dynamics simulations, supported by rheological experiments
Harmandaris, V.A.; Mavrantzas, V.G.; Theodorou, D.N.; Kröger, M.; Ramírez, J.; Öttinger, H.C.; Vlassopoulos, D.
Macromolecules 36 (2003) 1376-1387
Rheological Evidence for a Dynamical Crossover in Polymer Melts via Nonequilibrium Molecular Dynamics
Kröger, Martin; Hess, Siegfried
Physical Review Letters 85 (2000) 1128-1131
A thermodynamically admissible reptation model for fast flows of entangled polymers
Fang, Jiannong; Kröger, Martin; Öttinger, Hans Christian
Journal of Rheology 44 (2000) 1293-1317
On a quantity describing the degree of chain entanglement in linear polymer systems
Kröger, Martin; Voigt, Harald
Macromolecular Theory and Simulations 3 (1994) 639-647

 

Brushes

Polymer brushes under shear: Molecular dynamics simulations compared to experiments
Singh, Manjesh K.; Ilg, Patrick; Espinosa-Marzal, Rosa M.; Kröger, Martin; Spencer, Nicholas D.
Langmuir 31 (2015) 4798-4805
Thermoresponsive Cell Culture Substrates Based on PNIPAM Brushes Functionalized with Adhesion Peptides: Theoretical Considerations of Mechanism and Design
Halperin, Avraham; Kröger, Martin
Langmuir 28 (2012) 16623-16637
Theoretical considerations on mechanisms of harvesting cells cultured on thermoresponsive polymer brushes
Halperin, Avraham; Kröger, Martin
Biomaterials 33 (2012) 4975-4987
Adsorption of core-shell nanoparticles at liquid–liquid interfaces
Isa, Lucio; Amstad, Esther; Schwenke, Konrad; Del Gado, Emanuela; Ilg, Patrick; Kröger, Martin; Reimhult, Erik
Soft Matter 7 (2011) 7663-7675
Collapse of Thermoresponsive Brushes and the Tuning of Protein Adsorption
Halperin, Avraham; Kröger, Martin
Macromolecules 44 (2011) 6986-7005
Colloid-Brush Interactions: The Effect of Solvent Quality
Halperin, A.; Kröger, M.; Zhulina, E.B.
Macromolecules 44 (2011) 3622-3638
From Dendrimers to Dendronized Polymers and Forests: Scaling Theory and its Limitations
Kröger, Martin; Peleg, Orit; Halperin, Avraham
Macromolecules 43 (2010) 6213-6224
Ternary Protein Adsorption onto Brushes: Strong versus Weak
Kröger, M.; Halperin, A.
Langmuir 25 (2009) 11621-11634
Tuning Polymer Thickness: Synthesis and Scaling Theory of Homologous Series of Dendronized Polymers
Guo, Yifei; van Beek, Jacco D.; Zhang, Baozhong; Colussi, Martin; Walde, Peter; Zhang, Afang; Kröger, Martin; Halperin, Avraham; Schlüter, A. Dieter
Journal of The American Chemical Society 131 (2009) 11841-11854
Efficient hybrid algorithm for the dynamic creation of semiflexible polymer solutions, brushes, melts and glasses
Kröger, Martin
Computer Physics Communications 118 (1999) 278-298

 

Dendronized polymers

Modeling Nanosized Single Molecule Objects: Dendronized Polymers Adsorbed onto Mica
Bertran, Oscar; Zhang, Baozhong; Schlüter, A. Dieter; Kröger, Martin; Alemán, Carlos
The Journal of Physical Chemistry C 119 (2015) 3746-3753
Internal organization of macromonomers and dendronized polymers based on thiophene dendrons
Córdova-Mateo, Esther; Bertran, Oscar; Schlüter, A. Dieter; Kröger, Martin; Alemán, Carlos
Soft Matter 11 (2015) 1116-1126
Interactions in dendronized polymers: Intramolecular dominates intermolecular
Cordova-Mateo, Esther; Bertran, Oscar; Zhang, Baozhong; Vlassopoulos, Dimitris; Pasquino, Rossana; Schlüter, A. Dieter; Kröger, Martin; Aleman, Carlos
Soft Matter 10 (2014) 1032-1044
Dendronized Polymers: Molecular Objects between Conventional Linear Polymers and Colloidal Particles
Schlüter, A. Dieter; Halperin, Avraham; Kröger, Martin; Vlassopoulos, Dimitris; Wegner, Gerhard; Zhang, Baozhong
ACS Macro Letters 3 (2014) 991-998
Computer Simulation of Fifth Generation Dendronized Polymers: Impact of Charge on Internal Organization
Bertran, Oscar; Zhang, Baozhong; Schlüter, A. Dieter; Kröger, Martin; Aleman, Carlos
The Journal of Physical Chemistry B 117 (2013) 6007-6017
Computer simulation of dendronized polymers: Organization and characterization at the atomistic level
Bertran, Oscar; Zhang, Baozhong; Schlüter, A. Dieter; Halperin, Avraham; Kröger, Martin; Aleman, Carlos
RSC Advances 3 (2013) 126-140
Synthetic regimes due to packing constraints in dendritic molecules confirmed by labelling experiments
Zhang, Baozhong; Yu, Hao; Schlüter, A. Dieter; Halperin, Avraham; Kröger, Martin
Nature Communications 4 (2013) 1993
Branching Defects in Dendritic Molecules: Coupling Efficiency and Congestion Effects
Kröger, Martin; Schlüter, A. Dieter; Halperin, Avraham
Macromolecules 46 (2013) 7550-7564
Height and Width of Adsorbed Dendronized Polymers: Electron and Atomic Force Microscopy of Homologous Series
Zhang, Baozhong; Wepf, Roger; Kröger, Martin; Halperin, Avraham; Schlüter, A. Dieter
Macromolecules 44 (2011) 6785-6792
From Dendrimers to Dendronized Polymers and Forests: Scaling Theory and its Limitations
Kröger, Martin; Peleg, Orit; Halperin, Avraham
Macromolecules 43 (2010) 6213-6224
Rubik Cylinder Model for Dendronized Polymers
Ding, Yi; Kröger, Martin
Journal of Computational and Theoretical Nanoscience 7 (2010) 661-674
Tuning Polymer Thickness: Synthesis and Scaling Theory of Homologous Series of Dendronized Polymers
Guo, Yifei; van Beek, Jacco D.; Zhang, Baozhong; Colussi, Martin; Walde, Peter; Zhang, Afang; Kröger, Martin; Halperin, Avraham; Schlüter, A. Dieter
Journal of The American Chemical Society 131 (2009) 11841-11854
From atomistic simulation to the dynamics, structure, and helical network formation of dendronized polymers: The Janus chain model
Ding, Y.; Öttinger, H.C.; Schlüter, A. Dieter; Kröger, Martin
The Journal of Chemical Physics 127 (2007) 094904

 

Algorithms

Pulling-force-induced elongation and alignment effects on entanglement and knotting characteristics of linear polymers in a melt
Panagiotou, E.; Kröger, M.
Physical Review E 90 (2014) 042602
A theoretical evaluation of the effects of carbon nanotube entanglement and bundling on the structural and mechanical properties of buckypaper
Li, Ying; Kröger, Martin
Carbon 50 (2012) 1793-1806
Influence of Nanorod Inclusions on Structure and Primitive Path Network of Polymer Nanocomposites at Equilibrium and Under Deformation
Toepperwein, Gregory N.; Karayiannis, Nikos Ch.; Riggleman, Robert A.; Kröger, Martin; de Pablo, Juan J.
Macromolecules 44 (2011) 1034-1045
Combined molecular algorithms for the generation, equilibration and topological analysis of entangled polymers: Methodology and performance
Karayiannis, Nikos Ch.; Kröger, Martin
International Journal of Molecular Sciences 10 (2009) 5054-5089
Multiscale Modeling of Viscoelastic Materials Containing Rigid Nonrotating Inclusions
Ellero, Marco; Kröger, Martin; Hess, Siegfried
Multiscale Modeling & Simulation 5 (2006) 759-785
Primitive path identification and entanglement statistics in polymer melts: Results from direct topological analysis on atomistic polyethylene models
Foteinopoulou, Katerina; Karayiannis, Nikos C.; Mavrantzas, Vlasis G.; Kröger, Martin
Macromolecules 39 (2006) 4207-4216
Shortest multiple disconnected path for the analysis of entanglements in two- and three-dimensional polymeric systems
Kröger, Martin
Computer Physics Communications 168 (2005) 209-232
A geometric embedding algorithm for efficiently generating semiflexible chains in the molten state
Kröger, Martin; Müller, M.; Nievergelt, J.
Computer Modeling in Engineering & Sciences 4 (2003) 559-569
Recognition and analysis of local structure in polycrystalline configurations
Stankovic, Igor; Kröger, Martin; Hess, Siegfried
Computer Physics Communications 145 (2002) 371-384
Efficient hybrid algorithm for the dynamic creation of semiflexible polymer solutions, brushes, melts and glasses
Kröger, Martin
Computer Physics Communications 118 (1999) 278-298
A novel algorithm to optimize classification trees
Kröger, Martin; Kröger, Bernd
Computer Physics Communications 95 (1996) 58-72
 
 
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