2017
Estimation of Nucleation Barriers from Simulations of Crystal Nuclei surrounded by Fluid in Equilibrium in High Performance Computing in Science and Engineering ‘16 (W. Nagel et al., eds) Springer, Berlin (2017)
A. Statt, P. Koß, P. Virnau, K. Binder
Estimation of the critical behavior in an active colloidal system with Vicsek-like interactions
B. Trefz, J.T. Siebert, T. Speck, K. Binder, P. Virnau
J. Chem. Phys. 146, 074901 (2017), 1-9.
Relaxation Processes and Glass Transition of Confined Polymer Melts: A Molecular Dynamcis Simulation of 1,4 polybutadiene between Graphite Walls M. Solar, K. Binder, W. Paul
J. Chem. Phys. 146, 203308 (2017), 1-13.
Numerical Evidence of hyperscaling violation in wetting transitions of the Random Bond Ising Model in d=3 dimensions
E.V. Albano, L. Luque, M.L. Trobo, K. Binder Phys. Rev. E95, 022801 (2017), 1-8.
Viewpoint: Coniglio-Klein droplets: a fruitful concept to understand phase transitions geometrically K. Binder, J. Phys. A: Math. Theor. 50 (2017) 061001, p. 1-3.
Semiflexible polymers confined in a split pore with attractive walls: Two-dimensional liquid crystalline orders versus capillary nematization
Soft A. Milchev, S.A. Egorov, K. Binder, Soft Matter (2017)
The influence of block ionomer
microstructure on polyplex properties: Can simulations help to understand
differences in transfection efficiency?
P. Heller, B. Weber, J. Zhou, D. Hobernik, M. Bros, F. Schmid, M. Barz, Small,
at press (2017).
doi:10.1002/smll.201603694
Physical mechanisms of
micro- and nanodomain formation in multicomponent lipid membranes
F. Schmid, Biochimica et Biophysica Acta 1859, 509 (2017).
doi:10.1016/j.bbamem.2016.10.021
Adding cell-based hydrodynamics to hybrid
particle-field simulations: Efficient and realistic simulation of structuring
dynamics
G. J. A. Sevink, F. Schmid, T. Kawakatsu, G. Milano, Soft Matter 13, 1594
(2017).
doi:10.1039/C6SM02252A
Moment-Preserving Theory of Vibrational Dynamics
of Topologically Disordered Systems>
V. Folli, G. Ruocco, W. Schirmacher, Frontiers in Physics 5, 29
(2017)
What is the right theory for Anderson
localization of light?
W. Schirmacher, B. Abaie, A.
Mafi, G. Ruocco, M. Leonetti, arXiv:1705.03886 (2017)
Analytical description of the transverse Anderson
localization of light
W. Schirmacher, M. Leonetti, and G. Ruocco, J. Optics 19, 045602
(2017)
Disorder-induced single-mode transmission
G. Ruocco, B. Abaie, W. Schirmacher, A. Mafi, and M. Leonetti Nature
Communications 8, 14571 (2017)
Protein corona composition of
PEGylated nanoparticles correlates strongly with amino acid composition of
protein surface G. Settanni, J. Zhou, T. Suo, S. Schöttler, K. Landfester, F.
Schmid, V. Mailänder, Nanoscale 9, 2138 (2017).
doi:10.1039/C6NR07022A
Thermodynamic formalism for transport coefficients with an application to the shear modulus and shear viscosity
T. Palmer and T. Speck, J. Chem. Phys. 146, 124130 (2017)
Estimation of the critical behavior in an active colloidal system with Vicsek-like interactions
B. Trefz, J.T. Siebert, T. Speck, K. Binder, and P. Virnau, J. Chem. Phys. 146, 074901 (2017)
Phase behavior of active Brownian disks, spheres, and dimers
J.T. Siebert, J. Letz, T. Speck, and P. Virnau, Soft Matter 13, 1020 (2017)
Nonequilibrium Markov state modeling of the globule-stretch transition
F. Knoch and T. Speck, Phys. Rev. E95, 012503 (2017)
Sum Frequency Generation Spectra from
Velocity-Velocity Correlation Functions R. Khatib and . Sulpizi,
J. Phys. Chem. Lett., 2017, DOI:10.1021/acs.jpclett.7b00207 [online link]
Trimesic acid on Cu in ethanol:
potential-dependent transition from 2-D adsorbate to 3-D metal-organic
framework P. Schäfer,
A. Lalitha, P. Sebastian, S. K. Meena, J. Feliu, M. Sulpizi, M. A. van der
Veen, K.F. Domke,
Journal of Electroanalytical Chemistry DOI:10.1016/j.jelechem.2017.01.025 [online link]
2016
The ensemble switch method and related approaches to obtain interfacial free energies between coexisting phases from simulations: A brief review
P. Virnau, F. Schmitz, K. Binder, Molecular Simulation 42, 549-562 (2016)
Monte Carlo Simulation of Crystal-Liquid Phase Coexistence in High Performance Computing in Science and Engineering’ 15
A. Statt, F. Schmitz, P. Virnau, K. Binder, (W. Nagel et al., eds) Springer, Berlin (2016)
On the polymer origins of protein folding thermodynamics
M.P. Taylor, W. Paul, K. Binder, J. Chem. Phys. 145, 174903 (2016), p. 1-10.
Activity Mediated Phase Separation: Can we understand phase behavior of the nonequilibrium problem from an equilibrium approach?
B. Trefz, S.K. Das, S.A. Egorov, P. Virnau, K. Binder J. Chem. Phys. 144, 144902 (2016), 1-11.
Understanding the stiffness of macromolecules: from linear chains to bottle-brushes
K. Binder, H.-P. Hsu, W. Paul, European Physical Journal-Special Topics 225 (2016) 1663-1671.
Anomalous fluctuations of nematic order in solutions of semiflexible polymers
S.A. Egorov, A. Milchev, K. Binder, Phys. Rev. Lett. 116, 187801 (2016), 1-5.
Semiflexible Polymers Under Good Solvent Conditions Interactive With Repulsive Walls
S.A. Egorov, A. Milchev, P. Virnau, K. Binder J. Chem. Phys. 144, 174902 (2016), 1-14.
NIC Symposium 2016, 11-12 February 2016, Jülich, Germany, Proceedings
K. Binder, M. Müller, M. Kremer, A. Schnurpfeil (Eds.), Forschungszentrum Jülich, Jülich (2016), pp.1-417.
Condensed Matter. Introduction” in NIC Symposium 2016, 11 February 2016, Jülich, Germany, Proceedings (K. Binder, M. Müller, M. Kremer, A. Schnurpfeil (Eds.), pp. 227-228 (Forschungszentrum Jülich, Jülich, 2016)
Droplets Pinned at Chemically Inhomogeneous Substrates: A Simulation Study of the Two-Dimensional Case
M.L. Trobo, E.V. Albano, K. Binder, Phys. Rev. E 93 (2016) 052805
A New Insight into Isotropic-Nematic Phase Transition in Lyotropic Solutions of Semiflexible Polymers: Density Functional Theory tested by Molecular Dynamics
S.A. Egorov, A. Milchev, P. Virnau, K. Binder, Soft Matter 12 (2016) 4944-4959
Overview: Understanding nucleation phenomena from simulations of lattice gas models
K. Binder, P. Virnau, J. Chem. Phys. 145, 211701 (2016), 1-23.
Semiflexible Polymers in the bulk and confined by planar walls
S.A. Egorov, A. Milchev, K. Binder, Polymers 8 (2016), 296, 1-26.
Physical
mechanisms of micro- and nanodomain formation in multicomponent lipid membranes
F. Schmid, to
appear in BBA-Biomembranes (invited) (2016).
doi:10.1016/j.bbamem.2016.10.021
Shear-aligned
block copolymer monolayers as seeds to control the orientational order in
cylinder-forming block copolymer thin films
A. Abate, G. Vu, A. Pezzutti, N. Garcia, R. Davis, F. Schmid, R. Register, D.
Vega, Macromolecules 49, 7588 (2016).
doi:10.1021/acs.macromol.6b00816
A hybrid
particle-continuum resolution method and its application to a homopolymer
solution
S. Qi, H. Behringer, T. Raasch, F. Schmid, Eur. Phys. J. Spec. Top. (2016).
doi:10.1140/epjst/e2016-60096-8
Computing bulk and shear
viscosities from simulations of fluids with dissipative and stochastic
interactions
G. Jung, F. Schmid, J. Chem. Phys. 144,
204104 (2016).
Complex formation between
polyelectrolytes and oppositely charged oligoelectrolytes
J. Zhou, M. Barz, F. Schmid, J. Chem. Phys.
144, 164902 (2016).
Modeling
size controlled nanoparticle precipitation with the co-solvency method by
spinodal decomposition
S. Keßler, F. Schmid, K. Drese, Soft matter 12, 7231 (2016).
Collective
behavior of quorum-sensing run-and-tumble particles in confinement
M. Rein, N. Heinß, F. Schmid, T. Speck, Phys. Rev. Lett. 116, 058102 (2016).
Theory of heterogeneous viscoelasticity
W. Schirmacher, G. Ruocco, and V. Mazzone, Philos. Magazine 96, 620
(2016)
Nucleation pathway and kinetics of
phase-separating active Brownian particles
D. Richard, H. Löwen, and T. Speck
Soft Matter (2016)
abstract preprint
Collective Behavior of Quorum-Sensing
Run-and-Tumble Particles under Confinement
M. Rein, N. Heinß, F. Schmid, and T. Speck
Phys. Rev. Lett. 116, 058102
(2016)
abstract preprint
Transmission of torque at the nanoscale
I. Williams, E.C. Oğuz, T. Speck, P. Bartlett, H. Löwen, and C.P. Royall
Nature Phys. 12, 98 (2016)
abstract
From Gold Nanoseeds to Nanorods: The
Microscopic Origin of the Anisotropic Growth S.K. Meena and M. Sulpizi
Angewandte Chemie International Edition DOI: 10.1002/anie.201604594 [online link]
Molecular Dynamics Simulations of SFG
Librational Modes Spectra of Water at the Water-Air Interface R. Khatib, T. Hasegawa, M. Sulpizi, E. H.
G. Backus, M. Bonn, and Y. Nagata
J. Phys. Chem. C, 2016, 120 (33),
18665–18673 [online link]
pKa at Quartz/Electrolyte Interfaces
M. Pfeiffer-Laplaud, M.-P. Gaigeot, and M. Sulpizi
J. Phys. Chem. Letters 2016 [online link]
A new force field including charge
directionality for TMAO in aqueous solution
K. Usui, Y. Nagata, J. Hunger, M. Bonn, and M. Sulpizi J. Chem. Phys. 145(6), 064103 [online link]
Water orientation and hydrogen-bond
structure at the fluorite/water interface
R. Khatib, E. H. G. Backus, M. Bonn, M.-J. Perez-Haro, M.-P. Gaigeot and M.
Sulpizi Scie. Rep. 2016 [online link]
Molecular Mechanism of Crystal Growth
Inhibition at the Calcium Oxalate/Water Interfaces
L. Salimi Parvaneh, D. Donadio, and M. Sulpizi J. Phys. Chem. C 2016 [online link]
The role of halide ions in the anisotropic
growth of gold nanoparticles: a microscopic, atomistic perspective
S. K. Meena, S. Celiksoy, P. Schaefer, A. Henkel, C. Sonnichsen and M.
Sulpizi Phys. Chem. Chem. Phys.
2016 [online link]
2015
A Guide to Monte Carlo Simulations in Statistical Physics 4th Ed.
K. Binder, D.P. Landau, (Cambridge, Univ. Press, Cambridge, 2015) 519 pages.
Finite Size Effects on liquid-solid phase coexistence and the estimation of crystal nucleation barriers
A. Statt, P. Virnau, K. Binder, Phys. Rev. Letters 114, 026101 (2015), 1-5.
Crystal nuclei in melts: A Monte Carlo simulation of a model for attractive colloids
A. Statt, P. Virnau, K. Binder, Molecular Physics 113, 2556-2570 (2015)
Semiflexible Polymer Brushes and the Brush-Mushroom Crossover
S.A. Egorov, H.-P. Hsu, A. Milchev, K. Binder, Soft Matter 11, 2604-2616 (2015)
Simulations of critical phenomena: From Ising models to fluids
K. Binder, Molecular Physics 113, 2389-2390 (2015)
Semiflexible macromolecules in quasi-one-dimensional confinement: discrete versus continuous bond angles
A. Huang, H.-P. Hsu, A. Bhattacharya, K. Binder, J. Chem. Phys. 143, 243102 (2015), 1-14.
Book Review: Colloids and the Depletion Interaction
K. Binder by Henk N.W. Lekkerkerker and Remco Tuinier” Eur. Phys. J.E. (2015) 38, 73.
Molecular dynamics
simulations of the initial adsorption stages of fibrinogen on mica and graphite
surfaces
S. Köhler, F. Schmid, G. Settanni, Langmuir 48, 13180 (2015).
doi:10.1021/acs.langmuir.5b00371
Statistical properties of
linear-hyperbranched graft copolymers prepared via ''hypergrafting'' of ABm
monomers from linear B-functional core chains: A Molecular Dynamics simulation
H. Rabbel, H. Frey, and F. Schmid, J. Chem. Phys.
143, 243125 (2015).
Interplay of
curvature-induced micro- and nanodomain structures in multicomponent lipid
bilayers
L. Brodbek, F. Schmid, Int J Adv Eng Sci Appl Math 8, 111 (2016).
doi:10.1007/s12572-015-0152-z
Computer simulations of
single particles in external electric fields
J. Zhou and F. Schmid, Soft matter 11, 6728 (2015).
Stimuli-responsive
brushes with active minority components: Monte Carlo study and analytical
theory
S. Qi, L. I. Klushin, A. M. Skvortsov, A. A. Polotsky, F. Schmid,
Macromolecules 48, 3775 (2015).
The
internal dynamics of fibrinogen and its implications for coagulation and
adsorption
S. Köhler, F. Schmid, G. Settanni, PLOS Comput. Biol. 11, e1004346 (2015).
doi:10.1371/journal.pcbi.1004346
Solvent determines nature
of effective interactions between nanoparticles in polymer brushes
Z. Lian, S. Qi, J. Zhou, F. Schmid, J. Phys. Chem. B 119, 4099 (2015).
doi:10.1021/jp511911g
Morphology control in
biphasic hybrid systems of semiconducting materials
F. Mathias, A. Fokina, K. Landfester, W. Tremel, F. Schmid, K. Char, R. Zentel,
Macromolecular Rapid Communications 36, 959 (2015).
doi:10.1002/marc.201400688
An efficient dissipative
particle dynamics-based algorithm for simulating electrolyte solutions
S. Medina, J. Zhou, Z.-G. Wang, F. Schmid, J. Chem. Phys. 142, 024103 (2015).
Flows
and mixing in channels with misaligned superhydrophobic walls
T. V. Nizkaya, E. S. Asmolov, J. Zhou, F. Schmid, O. I. Vinogradova, Phys. Rev. E 91, 033020
Anomalous magnetotransport in disordered
structures: classical edge-state percolation
W. Schirmacher, B. Fuchs, F. Höfling, and Th. Franosch, Phys. Rev. Lett. 115,
240602 (2015)
Heterogeneous viscoelasticity: a combined theory
of dynamic and elastic heterogeneity
W. Schirmacher, G. Ruocco, and V. Mazzone, Phys. Rev. Lett. 115, 015901 (2015)
Cycle representatives for the
coarse-graining of systems driven into a non-equilibrium steady state
F. Knoch and T. Speck
New J. Phys. 17, 115004 (2015)
abstract preprint
The role of shear in crystallization
kinetics: From suppression to enhancement
D. Richard and T. Speck
Sci. Rep. 5, 14610 (2015)
abstract preprint
Negative Interfacial Tension in
Phase-Separated Active Brownian Particles
J. Bialké, J.T. Siebert,
H. Löwen, and T. Speck
Phys. Rev. Lett. 115, 098301
(2015)
abstract preprint
Dynamical mean-field theory and weakly
non-linear analysis for the phase separation of active Brownian particles
T. Speck, A.M. Menzel, J. Bialké, and H. Löwen
J. Chem. Phys. 142, 224109 (2015)
abstract preprint
Active colloidal suspensions: Clustering
and phase behavior
J. Bialké, T. Speck, and H. Löwen
J. Non-Cryst. Solids 407, 367 (2015)
abstract preprint
Simulations and Experiments in
Protein Folding, Settanni, G.
Molecular Modeling of Proteins 2015 1215:289-306
The Bi-modal Acidity at the Amorphous
Silica/water Interface
M. Pfeiffer-Laplaud, D. Costa, F. Tielens, M.-P. Gaigeot, and M. Sulpizi J.
Phys. Chem. C 2015 [online link]
Lipid Carbonyl Groups Terminate the
Hydrogen-Bond Network of Membrane-Bound Water
T. Ohto, E.H.G. Backus, C.-S. Hsieh, M. Sulpizi, M. Bonn, Y. Nagata J. Phys.
Chem. Lett. 2015 [online link]
Ab Initio Liquid Water Dynamics in Aqueous
TMAO Solution
K. Usui, J. Hunger, M. Sulpizi, T. Ohto, M. Bonn, Y. Nagata J. Phys. Chem. B 2015 [online link]
Scaling behavior to topologically constrained polymer rings in a melt
Tretz, Benjamin, Virnau Peter, Joh. of Phys.: Condensed Matter, Volume 27, Issue 35, Article Number: 354110
The ensemble switch method for computing interfacial tensions
Schmitz, Fabian, Virnau, Peter, Journal of Chemical Physics, Vol. 142, Article Number: 144108
Sequence Determines Degree of Knottdness in a Coarse-Grianed Protein Model
Wuest, Thomas, Reith Daniel, Virnau, Peter, Phys. Rev. Letters Vol. 114, Issue: 2, Article Number: 028102
2014
Anisotropic Interfacial Tension, Contact Angles, Contact Line Tensions: A GPU-based Monte Carlo study of the Ising model
B.J. Block, S. Kim, P. Virnau, K. Binder, Phys. Rev. E90 (2014) 062106, 1-13
Commentary: Simulations clarify when supercooled water freezes into glassy structures,
K. Binder in Proceedings of the National Academy of Sciences (PNAS) 111, 9374 (2014)
Perspective: The Asakuara-Oosawa Model, A Colloid Prototype for Bulk and Interfacial Phase Behavior
K. Binder, P. Virnau, A. Statt, J. Chem. Phys. 141 (2014) 140901, 1-10.
Logarithmic Finite-Size Effect on Interfacial Free Energies: Phenomenological Theory and Monte Carlo Studies
F. Schmitz, P. Virnau, K. Binder, Phys. Rev. E90 (2014) 012128, 1-19
First-order and tricritical wetting transitions in the two-dimensional Ising model caused by interfacial pinning at a defect line
M.L. Trobo, E.V. Albano, K. Binder, Phys. Rev. . E90, 022406 (2014), 1-11.
Critical Absorption of a single macromolecule in polymer brushes,
A. Milchev, S.A. Egorov, K. Binder, Soft Matter 10 (2014) 5974-5990.
Polymer Absorption in Dense Polymer Brushes Versus Polymer Adsorption on the Brush-Solvent Interface
A. Milchev, K. Binder, EPL 106 (2014) 58001, 1-6.
Polymer Dynamics in the Polymer-Solid Interphase: Molecular Dynamics Simulations of 1,4 Polybutadiene at Graphite
M. Solar, L. Yelash, P. Virnau, K. Binder, W. Paul, Soft Materials (2014) 12, S80-S89
Critical and Tricritical Wetting in the Two-Dimensional Blume-Capel,
E.V. Albano, K. Binder, Model J. Stat. Phys. 157 (2014), 436-455
Nonlinear Response of Single Particles in Glassforming Fluids in External Forces,
K. Binder, J. Horbach, P. Virnau, D. Winter, INSIDE 12, No1, p. 49-51 (2014)
Determination of the origin and magnitude of logarithmic finite size effects on interfacial tension: Role of interfacial fluctuations and domain breathing
F. Schmitz, P. Virnau, K. Binder, Physical Review Letters 112, 126701 (2014)
Coil-bridge transition in a single polymer chain as an unconventional phase transition: Theory and simulation
L.I. Klushin, A.M. Skvortsov, A.A. Polotsky, H.-P. Hsu, K. Binder, J. Chem. Phys. 140, 204908 (2014), 1-11.
Conformations, Transverse Fluctuations, and Crossover Dynamics of a Semi-Flexible Chain in Two Dimensions
A. Huang, A. Bhattacharya, K. Binder J. Chem. Phys. 140, 214902 (2014), 1-12.
Unconventional ordering behavior of semi-flexible polymers in dense brushes under compression, A. Milchev, K. Binder, Soft Matter 10 (2014), 3783-3797.
Phase Separation of Colloid Polymer Mixtures Under Confinement,
A. Statt, A. Winkler, P. Virnau, K. Binder in High Performance Computing in Science and Engineering ’13 (W.E. Nagel et al., eds.) Springer, Berlin
NIC Symposium 2014 Proceedings (NIC Jülich 2014), K. Binder, G. Münster, M. Kremer (eds.)
p. 1 – 424.
Dielectric relaxation of a polybutadiene melt at a crystalline graphite surface: atomistic Molecular Dynamics simulations
M. Solar, K. Binder and W. Paul, in Advances in Dielectrics (F. Kremer. Ed.)
Condensed Matter: Structure and Properties Explained by Simulations Based on Many-Body Quantum Mechanics
K. Binder, A. Muramatsu, NIC Symposium 2014 Proceedings
p. 241 – 242 (K. Binder, G. Münster, M. Kremer, eds.) NIC Jülich (2014)
Computer simulation of heterogeneous nucleation of colloidal crystals at planar walls
B.-J. Block, D. Deb, F. Schmitz, A. Statt, A. Tröster, A. Winkler, T. Zykova-Timann, P. Virnau, K. Binder, EPJST 223 (2014) 347-361.
Conformational Properties of Semiflexible Chains at Nematic Ordering Transitions in Thin Films: A Monte Carlo Simulation
V.A. Ivanov, A.S. Rodionova, M M.R. Stukan, M. Müller, W. Paul, K. Binder, Macromolecules 47, 1206 (2014)
Simulations of Interfacial Phenomena in Soft Condensed Matter and Nanoscience
K. Binder, CCP 2013 Conference Proceedings, J. Phys.: Conference Series 510 (2014) 012002,
p. 1-5.
Pulling single adsorbed bottle-brush polymers off a flat surface: A Monte Carlo Simulation
H.-P. Hsu, W. Paul, K. Binder, Macromolecules 47 (2014) 427 – 437.
Conformational Properties of Semiflexible Chains at Nematic Ordering Transitions in Thin Films: A Monte Carlo Simulation V.A. Ivanov, A.S. Rodionova, J.A. Martemyanova, M.R. Stukan, M. Müller, W. Paul, K. Binder, Macromolecules 47, 1206 (2014)
Computer simulation of heterogeneous nucleation of colloidal crystals at planar walls,
B.-J. Block, D. Deb, F. Schmitz, A. Statt, A. Tröster, A. Winkler, T. Zykova-Timann, P. Virnau, K. Binder, EPJST 223 (2014) 347-361.
Condensed Matter: Structure and Properties Explained by Simulations Based on Many-Body Quantum Mechanics K. Binder, A. Muramatsu, NIC Symposium 2014 Proceedings p. 241 – 242 (K. Binder, G. Münster, M. Kremer, eds.) NIC Jülich (2014)
Universal monomer dynamics of a two-dimensional semiflexible chain
A. Huang, R, Adhikari, A. Bhattacharya, K. Binder, EPL 105 (2014) 18002, p. 1 – 6.
Conformational Properties of Semiflexible Chains at Nematic Ordering Transitions in Thin Films: A Monte Carlo Simulation V.A. Ivanov, A.S. Rodionova, J.A. Martemyanova, M.R. Stukan, M. Müller, W. Paul, K. Binder, Macromolecules 47, 1206 (2014)
Structure Formation of Polymeric Building Blocks: Complex Polymer Architectures K. Binder H.-J. Butt, G. Floudas, H. Frey, H.-P. Hsu, K. Landfester, U. Kolb, A. Kühnle, M. Maskos, K. Müllen, W. Paul, M. Schmidt, H.W. Spiess, P. Virnau Adv. Polym. Sci. 260 (2014) 115-210.
Mechanical Properties of Single Molecules and Polymer Aggregates R. Berger, K. Binder, G. Diezemann, J. Gauss, M. Helm, H.-P. Hsu, A. Janshoff, T. Metzroth, I. Mey, A. Milchev, W. Paul, V.G. Rostiashvili, T.A. Vilgis, Adv. Polym. Sci. 260 (2014) 1-60.
Transitions of tethered chain molecules under tension J. Luettmer-Strathmann, K. Binder, The Journal of Chemical Physics 141, 114911 (2014), 1-8. J.
The
structure of cholesterol in lipid rafts
L. Toppozini, S. Meinhardt, C. L. Armstrong, Z. Yamani, N. Kuvcerka, F. Schmid,
M. Rheinstädter, Phys. Rev. Lett. 113, 228101 (2014).
Flows and mixing in
channels with misaligned superhydrophobic walls
T. V. Nizkaya, E. S. Asmolov, J. Zhou, F. Schmid, O. I. Vinogradova, Phys. Rev.
E 91, 033020 (2014).
Sharp and fast: Sensors
and switches based on polymer brushes with adsorption-active minority chains
L.I. Klushin, A.M. Skvortsov, A.A. Polotsky, S. Qi, F. Schmid, Phys. Rev. Lett.
113, 068303 (2014).
See also APS focus story in Physics 7, 83 (2014).
Sharp and
fast: Sensors and switches based on polymer brushes with adsorption-active
minority chains
L.I. Klushin, A.M. Skvortsov, A.A. Polotsky, S. Qi, F. Schmid, Phys. Rev. Lett.
113, 068303 (2014).
See also APS focus story in Physics 7,
83 (2014).
Computational studies of
biomembrane systems: Theoretical considerations, computer simulation models,
and applications
M. Deserno, K. Kremer, H. Paulsen, C. Peter, F. Schmid, Advances in Polymer
Science 260, 237 (2014).
On
ripples and rafts: Curvature induced nanoscale structures in lipid membranes
F. Schmid, S. Dolezel, O. Lenz, S. Meinhardt, J. Physics: Conference Series
487, 012004 (2014).
Computer
simulation of flow past superhydrophobic striped surfaces
J. Zhou, A. V. Belyaev, E. S. Asmolov, O. I. Vinogradova, F. Schmid, NIC Series
47, 407 (2014).
Theory of vibrational anomalies in glasses
W. Schirmacher, T. Scopigno and G. Ruocco, J. Noncryst. Sol. 407,
133 (2014)
The
flexibility of fibrinogen and its initial adsorption stages at graphite and
mica surfaces
S. Köhler, F. Schmid, G. Settanni, NIC Series 47, 117 (2014).
A Dissipative-Particle-Dynamics model for simulating
dynamics of charged colloids
J. Zhou, F. Schmid, in 'High performance computing in Science and Engineering'
13, W. E. Nagel et al eds., Springer (2014).
Meta-work and the analogous Jarzynski relation in ensembles of dynamical trajectories
R.M. Turner, T. Speck, and J.P. Garrahan, J. Stat. Mech., P09017 (2014)
Effective Cahn-Hilliard equation for the phase separation of active Brownian particles
T. Speck, J. Bialké, A.M. Menzel, and H. Löwen, to appear in Phys. Rev. Lett. 112, 218304 (2014)
Intrinsic Acidity of Surface Sites in
Calcium Silicate Hydrates and Its Implication to Their Electrokinetic
Properties
S.V. Churakov, C. Labbez, L. Pegado, and M. Sulpizi, J. Phys. Chem. C 2014 [online link]
Interaction of Charged Amino-Acid Side
Chains with Ions: An Optimization Strategy for Classical Forcefields
J. Kahlen, L. Salimi, M. Sulpizi, C. Peter, D. Donadio, J. Phys. Chem. B 2014 [online link]
The Amorphous Silica-Liquid Water Interface
Studied by Ab Initio Molecular Dynamics (AIMD): Local Organization in a Global
Disorder
A. Cimas, F. Tielens, M. Sulpizi, MP Gaigeot, and D. Costa, to appear in J.
Phys. Cond. Matt. 2014
Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics J. Cheng, X. Liu, J. VandeVondele, M. Sulpizi, and M. Sprik Acc. Chem. Res. 2014 [online link]
How molecular knots can pass through each other
Trefz, Benjamin, Siebert, Jonathan, Virnau, Peter
PROCESSDINGS OF THE NATIOBAL ACADEMY OF SCIENCE OF THE UNITED STATES
Volume 111, Issue: 22, p. 7983-7951 (2014)
Phase behaviour of active swimmers in depletants: Molecular dynamics and integral equation theory
S. Das, S. Egorov, B. Trefz, P. Virnau, K. Binder, Phys. Rev. Lett. Volume 112, Issue: 19, Artiel Number: 198301
Perspective: The Asakuara Oosawa model: A colloid prototype for bulk and interfacial phase behavior
K. Binder, P. Virnau, A. Satt, Journal of Chemical Physics, Volume 141, Issue: 14, Article Number: 140901 (2014)
Determination of the origin and magnitude of logarithmic finite-size effects on interfacial tension: role of interfacial fluctuations and domain breathing
F. Schmitz, P. Virnau, K. Binder, Phys. Rev. Lett. 112, 125701 (2014).
Heterogenous nucleation and microstructure formation: Steps towards a system and scale bridging understanding
H. Emmerich, P. Virnau, G. Wilde et al. European Physical-Special Topics, Vol. 223, Issue 3, p. 347-361.
Computer simulation of heterogeneous nucleation of colloidal crystals at planar walls
B.J. Block, D. Deb, F. Schmitz et al, EPJ-ST 223, 347 (2014).
Polymer Dynamics in a Polymer-Solid Interphase: Molecular Dynamics Simulations of 1,4-Polybutadiene at a Graphite Surface
M. Solar, L. Yelash, P. Virnau et al. Soft Materials, Volume 12, Special Issue: SI Suppl. 1, p. S80-S89
2013
Hydrodynamic Mechanisms of Spinodal Decomposition in Confined Colloid-Polymer Mixtures: A Multiparticle Collision Dynamics Study
A. Winkler, P. Virnau, K. Binder, R.G. Winkler, G. Gompper, J. Chem. Phys. 138, 054901 (2013), 1-14.
Estimation of Persistence Lengths of Semiflexible Polymers: insight from Simulations
H.-P. Hsu, W. Paul, K. Binder, Polymer Science C (Russia) 55 (2013), 39-55.
Applications of the Wang-Landau algorithm to phase transitions of a single polymer chain
M.P. Taylor, W. Paul, K. Binder, Polymer Science C (Russia) 55 (2013), 23-38.
Phase transitions and phase equilibrium in spherical confinement
A. Winkler, A. Statt, P. Virnau, K. Binder, Phys. Rev. E 87 (2013) 032307, 1-13.
Adsorption of a Single Polymer Chain on a Surface: Effects of the Potential Range
L.I. Klushin, A.A. Polotsky, H.-P. Hsu, D.A. Markelov, K. Binder, A.M. Skvortsov,
Phys. Rev. E 87, 022604 (2013). 1-15.
Effect of Chain Stiffness on the Adsorption Transition of Polymers,
H.-P. Hsu, K. Binder, Macromolecules 46, 2496-2515 (2013)
Phase Separation in Colloidal Suspensions by Collective Growth of Domains
A. Winkler, P. Virnau, K. Binder, R. G. Winkler, G. Gompper, INSIDE 11,
No 1 (2013) p. 30-35.
Structure and Dynamics at a Polymer-Solid Interface
K. Binder, W. Paul, M. Solar, P. Virnau, L. Yelash, INSIDE
(Innovative Supercomputing in Deutschland) 11, No 1 (2013) p. 36-41.
Dynamics of macromolecules grafted in spherical brushes under good solvent conditions
F. LoVerso, L. Yelash, K. Binder, Macromolecules 2013,
46 (11), pp 4716 – 4722.
Wall-Induced Orientational Order in Athermal Semidilute Solutions of Semiflexible Polymers: Monte Carlo Simulations of a Lattice Model
V. A. Ivanov, A. S. Rodionova, J. A. Martemyanova, M. R. Stukan, M. Müller, W. Paul, K. Binder, J. Chem. Phys. 138 (2013) 234903, 1-10
Monte Carlo tests of nucleation concepts in the lattice gas model
F. Schmitz, P. Virnau, K. Binder, Phys. Rev. E 87, 053302 (2013), 1-15.
Semi-flexible polymer chains in quasi one-dimensional confinement: A Monte Carlo Study on the Square Lattice
H.-P. Hsu, K. Binder, Soft Matter 9, 10512–10521 (2013)
Bending or Buckling: Compression-Induced Phase Transition in a Semi-Flexible Brush
A. Milchev, K. Binder, EPL 102 (2013) 58003, 1-6.
Star Polymers confined in a Nanoslit: A Simulation Test of Scaling and Self-Consistent Field Theories
J. Paturej, A. Milchev, S.A. Egorov, K. Binder, Soft Matter 9, 10522 (2013).
Non mean-field behavior of critical wetting transition for short-range forces
P. Bryk, K. Binder, Phys. Rev. E 86, (2013) 030401 (R), 1-4.
Phase Separation in Thin Films: Effect of Temperature Gradients
P.K. Jaiswal, S. Puri, K. Binder, EPL 103 (2013) 66003, 1-6.
Can one Detach a Fully Adsorbed Chain by an Ultra-Small External Force?
A.M. Skvortsov, L.I. Klushin, A.A. Polotsky, K. Binder, EPL 104 (2013) 18009, 1-5.
Semiflexible macromolecules with discrete bond angles confined in nanoslits: A Monte Carlo test of scaling concepts
H.-P. Hsu, K. Binder, Macromolecules 46 (2013), 8017-8025.
The dielectric 
-relaxation
in polymer films: A comparison between experiments and atomistic simulations
M. Solar, E.Z. Mapesa, K. Binder, F. Kremer, W. Paul, EPL 104 (2013) 66004, 1-6.
Mixtures of Anisotropic and Spherical Colloids: Phase behavior, confinement, percolation phenomena, and kinetics
T. Schilling, S. Dorosz, M. Radu, M. Mathew, S. Jungblut, K. Binder, EPJ-ST 222, 3039-3052 (2013)
Computer Simulations of Structure, Dynamics, and Phase Behavior of Colloidal Fluids in Confined Geometry and Under Shear
A. Winkler, D. Winter, P. Chaudhuri, A. Statt, P. Virnau, J. Horbach, K. Binder, EPJ-ST 222, 2787-2801 (2013)
Effects of boundaries on structure formation in low-dimensional colloid model systems near the liquid-solid-transition in equilibrium and in external fields and under shear
S. Deutschländer, U. Siems, B. Heinze, K. Franzrahe, P. Henseler, P. Keim, N. Schwierz, P. Virnau, D. Wilms, K. Binder, G. Maret, and P. Nielaba, EPJ-ST 222, 2973-2993 (2013)
Adsorption of Oligomers and Polymers into a Polymer Brush Formed form Grafted Ring Polymers A. Milchev, K. Binder, Macromolecules 46 (2013) 8724 – 8731.
The escape transition of a compressed star polymer: Self-consistent field predictions tested by simulation J. Paturej, A. Milchev, S. Egorov, K. Binder, Macromolecules 46 2013 8009 – 8016.
Computer simulations of charged colloids in alternating
electric fields
J. Zhou, F. Schmid, Eur. Phys. J.: Special topics 222, 2911 (2013).
Effective slippage on superhydrophobic trapezoidal
grooves
J. Zhou, E.S. Asmolov, F. Schmid, O.I. Vinogradova, J. Chem. Phys. 139,
1748708 (2013).
Self-consistent field approach for crosslinked copolymer
materials
F. Schmid, Phys. Rev. Lett. 111, 028303 (2013).
Elastic properties and line tension of self-assembled
bilayer membranes
J. Li, K.A. Pastor, A.-C. Shi, F. Schmid, J. Zhou, Phys. Rev. E 88,
012718 (2013).
Hyperbranched graft-copolymers by
"Hypergrafting" of ABm monomers from polydisperse macroinitiator
cores: Theory meets synthesis
C. Schüll, H. Rabbel, F. Schmid, H. Frey, Macromolecules 46, 5823 (2013).
doi:10.1002/ma401119r
Dynamic and dielectric response of charged colloids in
electrolyte solutions to external electric fields
J. Zhou, R. Schmitz, B. Dünweg, F. Schmid, J. Chem. Phys. 139, 024901
(2013).
S. Qi, H. Behringer, F. Schmid, NIC Series 46, 193 (2013).
A hybrid
particle-continuum model in soft-condensed matter simulations
S. Qi, H. Behringer, F. Schmid, NIC Series 46, 193 (2013).
The effective slip-length tensor for a flow over weakly
stripping stripes
E.S. Asmolov, J. Zhou, F. Schmid, O.I. Vinogradova, Phys. Rev. E 88,
023004 (2013).
Monolayer curvature stabilizes nanoscale raft domains in
mixed lipid bilayers
S. Meinhardt, R.L.C. Vink, F. Schmid, PNAS 110, 4476 (2013).
AC-field induced polarization for uncharged colloids in
salt solution: A Dissipative Particle Dynamics simulation
J. Zhou, F. Schmid, Eur. Phys. J. E 36, 33 (2013).
A model for
rod-coil block copolymers
S. Dolezel, H. Behringer, F. Schmid, Polymer Science, Ser. C 55, 70 (2013).
Exploiting
seeding of random number generators for efficient domain decomposition
parallelization of dissipative particle dynamics
Y. Afshar, F. Schmid, A. Pishevar, S. Worley, Comp. Phys. Comm. 184, 1119
(2013).
Fluctuations in lipid bilayers: Are they understood?
F. Schmid, Biophys. Rev. and Lett. 8, 1 (2013).
High-frequency vibrational density of states of a disordered
solid
C. Tomaras and W. Schirmacher, J. Phys. Condens. Matter 25, 495402 (2013)
Coherent-Potential approximation for diffusion and wave
propagation in topologically disordered systems
S. Köhler, G. Ruocco and W. Schirmacher, Phys. Rev. B 88, 064203 (2013)
Acoustic dynamics of network-forming glasses at
mesoscopic wavelength
C. Ferrante, E. Pontecorvo, G. Cerullo, A. Chiasera, G. Ruocco, W. Schirmacher
and T. Scopigno Nature Communications 4, 937 (2013)
The boson peak
W. Schirmacher Phys. Stat. Sol. (b) 250, 937 (2013)
Heterogeneous shear elasticity of glasses: the
origin of the boson peak
A. Marruzzo, W. Schirmacher, A. Fratalocchi and G. Ruocco Nature Scientific Reports 3,
1407 (2013)
Vibrational anomalies and marginal stability of
glasses
A. Marruzzo, S. Köhler, A. Fratalocchi, G. Ruocco and W. Schirmacher Eur. Phys. J. Spcial Topics 216, 83
(2013)
Stochastic thermodynamics of fluctuating density fields: Non-equilibrium free energy differences under coarse-graining
T. Leonard, B. Lander, U. Seifert, and T. Speck, J. Chem. Phys. 139, 204109 (2013) [abstract][preprint]
Application of classical nucleation theory to the formation of adhesion domains
R.L.C. Vink and T. Speck, Soft Matter 9, 11197 (2013) [abstract]
Microscopic theory for the phase separation of self-propelled repulsive disks
J. Bialké, H. Löwen, and T. Speck, EPL 103, 30008 (2013) [abstract][preprint]
Gaussian field theory for the Brownian motion of a solvated particle
T. Speck, Phys. Rev. E 88, 014103 (2013) [abstract][preprint]
Dynamical clustering and phase separation in suspensions of self-propelled colloidal particles
I. Buttinoni, J. Bialké, F. Kümmel, H. Löwen, C. Bechinger, and T. Speck, Phys. Rev. Lett. 110, 238301 (2013) [abstract][preprint]
Crystallization in a sheared colloidal suspension (JCP Editors' Choice for 2013)
B. Lander, U. Seifert, and T. Speck, J. Chem. Phys. 138, 224907 (2013) [abstract][preprint]
Understanding the microscopic origin of gold nanoparticles anisotropic growth from molecular dynamics simulations S.K. Meena and M. Sulpizi, Langmuir 2013 DOI: 10.1021/la403843n [online link]
Vibrational Sum Frequency Generation
Spectroscopy of the Water Liquid-Vapor Interface from Density Functional Theory
Based Molecular Dynamics Simulations
M. Sulpizi, M. Salanne, M. Sprik and M-P. Gaigeot, J. Phys. Chem. Lett., 4
(1), 83 (2013), [online link]
Finite size effects on liquid-solid phase coexistence and the estimation of crystal nucleation barriers,
A. Statt, P. Virnau, K. Binder, Physical Rev. Letters, Vol. 114, Issue 2, p. 026101, (2015)
Sequence determines degree of knottednes in a coarse-grained protein model.
T. Wust, D. Reith, P. Virnau, Physical Review Letters, Vol. 114, Issue 2, p. 028102, (2015)
Anisotropic interfacial tension, contact angles, and line tensions: A graphics-processing-unit based on the Monte Carlo study of the Ising Model,
B. Block, S. Kim, P. Virnau, et al., Physical Review, Vol, 90, Issue 6, p. 062106, (2014)
Perspective: The Asakura-Oosawa model: A colloid prototype for bulk and interfacial phase behavior, K. Binder, P. Virnau, A. Statt, Journal of Chemical Physics, Vol 114, Issue 14, p. 140901,
2014
Logarithmic finite size effects on interfacial free energies: Phenomenological theory and Monte Carlo studies,
F. Schmitz, P. Virnau, K. Binder, Physical Review, Vol. 90, Issue 1, (2014)
Determination of the Origin and Magnitude of Logarithmic Finite-Size Effects on Interfacial Tension: Role of Interfacial Fluctuations and Domain Breathing,
F. Schmitz, P. Virnau, K. Binder, Vol 112, 125701, 2014
How molecular knots can pass through each other
B. Trefz, J. Siebert, P. Virnau in Proceedings of the National Academy of Sciences of the United States of America, Vol 111, p. 7948-7951, (2014)
Heterogenous nucleation and microstructure formation: Steps towards a system and scale bridging understanding,
H. Emmerich, P. Virnau, G. Wilde, et al., European Physical Journal Special Topics, Volume 223, pages 337-346, (2014)
Computer simulation of heterogeneous nucleation of colloidal crystals at planar walls,
B. Block, D. Deb; F. Schmitz, et al., European Physical Journal Special Topics, Vol. 223, Issue 3, pages 347-361, (2014)
Polymer Dynamics in a Polymer-Solid Interphase: Molecular Dynamics Simulations of 1,4 Polybutadiene at a Graphite Surface,
M. Solar, L. Yelash, P. Virnau, et al., Soft Materials, Volume 12, Supplement 1, p. S80-S89, (2014)
Stick-slip motion and plastic flow of a two-dimensional colloidal crystal confined to moving corrugated rigid boundaries
D. Wilms, P. Virnau, K. Binder, Mol. Phys. 111, 22 (2013).
Computer simulations of structure, dynamics, and phase behaviour of colloidal fluids in confined geometry and under shear
A.Winkler, D. Winter, P. Chaudhuri et al., EPJ-ST 222, 2787 (2013).
Effects of boundaries on structure formation in low-dimensional colloid model systems near the liquid-solid-transition in equilibrium and in external fields and under shear
S. Deutschländer, K. Franzrahe, B. Heinze et al., EPJ-ST 222, 2973 (2013).
Monte Carlo tests of nucleation concepts in the lattice gas model
F. Schmitz, P. Virnau, K. Binder, Phys. Rev. E 87, 053302 (2013).
Influence of chain stiffness on knottedness in single polymers
P. Virnau, F. Rieger, D. Reith, Biochem. Soc. Trans. 41, 528 (2013).
Phase transitions and phase equilibria in spherical confinement
A.Winkler, A. Statt, P. Virnau, K. Binder, Phys. Rev. E 87, 032307 (2013).
Hydrodynamic mechanisms of spinodal decomposition in confined colloid-polymer mixtures: A multiparticle collision dynamics study
A. Winkler, P. Virnau, K. Binder, R.G. Winkler, G. Gompper, J. Chem. Phys. 138, 054901 (2013).