2017

Zhang, Jianguo ; Milzetti, Jasmin ; Leroy, Frederic ; Mueller-Plathe, Florian (2017)
Formation of coffee-stain patterns at the nanoscale: The role of nanoparticle solubility and solvent evaporation rate.
In: The Journal of chemical physics, 146 (11)
Artikel, Bibliographie

Eslami, Hossein ; Khanjari, Neda ; Mueller-Plathe, Florian (2017)
A Local Order Parameter-Based Method for Simulation of Free Energy Barriers in Crystal Nucleation.
In: Journal of chemical theory and computation, 13 (3)
Artikel, Bibliographie

Liu, Shengyuan ; Pfaller, Sebastian ; Rahimi, Mohammad ; Possart, Gunnar ; Steinmann, Paul ; Boehm, Michael C. ; Mueller-Plathe, Florian (2017)
Uniaxial deformation of polystyrene-silica nanocomposites studied by hybrid molecular dynamics-finite element simulations.
In: Computational Materials Science, 129
Artikel, Bibliographie

2016

Yang, Yong-Biao ; Rahimi, Mahshid ; Singh, Jayant K. ; Boehm, Michael C. ; Mueller-Plathe, Florian (2016)
Adsorption and Condensation of SO2 in Double-Walled Carbon Nanotube Arrays Studied by Monte Carlo Simulations and Simple Analytical Models.
In: Journal of Physical Chemistry C, 120 (14)
Artikel, Bibliographie

Rahimi, Mahshid ; Singha, Jayant K. ; Mueller-Plathe, Florian (2016)
Adsorption and separation of binary and ternary mixtures of SO2, CO2 and N-2 by ordered carbon nanotube arrays: grand-canonical Monte Carlo simulations.
In: Physical Chemistry Chemical Physics, 18 (5)
Artikel, Bibliographie

Yang, Hua ; Zhang, Jianguo ; Mueller-Plathe, Florian (2016)
Extending reverse nonequilibrium molecular dynamics to the calculation of mutual diffusion coefficients in molecular fluid mixtures.
In: Molecular Simulation, 42 (16)
Artikel, Bibliographie

De Nicola, Antonio ; Kawakatsu, Toshihiro ; Mueller-Plathe, Florian ; Milano, Giuseppe (2016)
Fast relaxation of coarse-grained models of polymer interphases by hybrid particle-field molecular dynamics: Polystyrene-silica nanocomposites as an example.
In: European Physical Journal-Special Topics, 225 (8-9)
Artikel, Bibliographie

Metya, Atanu K. ; Singh, Jayant K. ; Mueller-Plathe, Florian (2016)
Ice nucleation on nanotextured surfaces: the influence of surface fraction, pillar height and wetting states.
In: Physical Chemistry Chemical Physics, 18 (38)
Artikel, Bibliographie

Gao, Yangyang ; Mueller-Plathe, Florian (2016)
Increasing the Thermal Conductivity of Graphene-Polyamide-6,6 Nanocomposites by Surface-Grafted Polymer Chains: Calculation with Molecular Dynamics and Effective-Medium Approximation.
In: Journal of Physical Chemistry B, 120 (7)
Artikel, Bibliographie

Voyiatzis, Evangelos ; Mueller-Plathe, Florian ; Boehm, Michael C. (2016)
Influence of nanoparticle inclusion on the cavity size distribution and accessible volume in polystyrene - Silica nanocomposites.
In: Polymer, 101
Artikel, Bibliographie

Pfaller, Sebastian ; Possart, Gunnar ; Steinmann, Paul ; Rahimi, Mohammad ; Mueller-Plathe, Florian ; Boehm, Michael C. (2016)
Investigation of interphase effects in silica-polystyrene nanocomposites based on a hybrid molecular-dynamics-finite-element simulation framework.
In: Physical Review E, 93 (5)
Artikel, Bibliographie

Masubuchi, Yuichi ; Langeloth, Michael ; Boehm, Michael C. ; Inoue, Tadashi ; Mueller-Plathe, Florian (2016)
A Multichain Slip-Spring Dissipative Particle Dynamics Simulation Method for Entangled Polymer Solutions.
In: Macromolecules, 49 (23)
Artikel, Bibliographie

2015

Rahimi, Mahshid ; Singh, Jayant K. ; Mueller-Plathe, Florian (2015)
CO2 Adsorption on Charged Carbon Nanotube Arrays: A Possible Functional Material for Electric Swing Adsorption.
In: Journal of Physical Chemistry C, 119 (27)
Artikel, Bibliographie

Rahimi, Mahshid ; Babu, Deepu J. ; Singh, Jayant K. ; Yang, Yong-Biao ; Schneider, Joerg J. ; Mueller-Plathe, Florian (2015)
Double-walled carbon nanotube array for CO2 and SO2 adsorption.
In: Journal of Chemical Physics, 143 (12)
Artikel, Bibliographie

Rahimi, Mahshid ; Babu, Deepu J. ; Singh, Jayant K. ; Yang, Yong-Biao ; Schneider, Joerg J. ; Mueller-Plathe, Florian (2015)
Double-walled carbon nanotube array for CO2 and SO2 adsorption (vol 143, 124701, 2015).
In: Journal of Chemical Physics, 143 (16)
Artikel, Bibliographie

Leroy, Frederic ; Mueller-Plathe, Florian (2015)
Dry-Surface Simulation Method for the Determination of the Work of Adhesion of Solid-Liquid Interfaces.
In: Langmuir : the ACS journal of surfaces and colloids, 31 (30)
Artikel, Bibliographie

Zhang, Jianguo ; Mueller-Plathe, Florian ; Leroy, Frederic (2015)
Pinning of the Contact Line during Evaporation on Heterogeneous Surfaces: Slowdown or Temporary Immobilization? Insights from a Nanoscale Study.
In: Langmuir : the ACS journal of surfaces and colloids, 31 (27)
Artikel, Bibliographie

Zhang, Kai ; Geissler, Andreas ; Chen, Xuelian ; Rosenfeldt, Sabine ; Yang, Yongbiao ; Foerster, Stephan ; Mueller-Plathe, Florian (2015)
Polymeric Flower-Like Microparticles from Self-Assembled Cellulose Stearoyl Esters.
In: Acs Macro Letters, 4 (2)
Artikel, Bibliographie

Liu, Shengyuan ; Gerisch, Alf ; Rahimi, Mohammad ; Lang, Jens ; Boehm, Michael C. ; Mueller-Plathe, Florian (2015)
Robustness of a new molecular dynamics-finite element coupling approach for soft matter systems analyzed by uncertainty quantification.
In: Journal of Chemical Physics, 142 (10)
Artikel, Bibliographie

Sugii, Taisuke ; Ishii, Eiji ; Mueller-Plathe, Florian (2015)
Solubility of Carbon Dioxide in Pentaerythritol Hexanoate: Molecular Dynamics Simulation of a Refrigerant-Lubricant Oil System.
In: Journal of Physical Chemistry B, 119 (37)
Artikel, Bibliographie

Voyiatzis, Evangelos ; Boehm, Michael C. ; Mueller-Plathe, Florian (2015)
A geometric approach to identify cavities in particle systems.
In: Computer Physics Communications, 196
Artikel, Bibliographie

Yang, Hua ; Zhang, Jianguo ; Mueller-Plathe, Florian ; Yang, Yongbiao (2015)
A reverse nonequilibrium molecular dynamics method for calculating the mutual diffusion coefficient for binary fluids.
In: Chemical Engineering Science, 130
Artikel, Bibliographie

2014

Riccardi, Enrico ; Boehm, Michael C. ; Mueller-Plathe, Florian (2014)
Molecular dynamics approach to locally resolve elastic constants in nanocomposites and thin films: Mechanical description of solid-soft matter interphases via Young's modulus, Poisson's ratio and shear modulus.
In: European Physical Journal E, 37
Artikel, Bibliographie

Korbus, Michael ; Balasubramanian, Ganesh ; Mueller-Plathe, Florian ; Kolmar, Harald ; Meyer-Almes, Franz-Josef (2014)
Azobenzene switch with a long-lived cis-state to photocontrol the enzyme activity of a histone deacetylase-like amidohydrolase.
In: Biological Chemistry, 395
Artikel, Bibliographie

Butler, Simon N. ; Mueller-Plathe, Florian (2014)
Nanostructures of ionic liquids do not break up under shear: A molecular dynamics study.
In: Journal of Molecular Liquids, 192
Artikel, Bibliographie

Singh, Jayant K. ; Mueller-Plathe, Florian (2014)
On the characterization of crystallization and ice adhesion on smooth and rough surfaces using molecular dynamics.
In: Applied Physics Letters, 104
Artikel, Bibliographie

Voyiatzis, Evangelos ; Mueller-Plathe, Florian ; Boehm, Michael C. (2014)
Excess entropy scaling for the segmental and global dynamics of polyethylene melts.
In: Physical Chemistry Chemical Physics, 16
Artikel, Bibliographie

Langeloth, Michael ; Sugii, Taisuke ; Boehm, Michael C. ; Mueller-Plathe, Florian (2014)
Formation of the Interphase of a Cured Epoxy Resin Near a Metal Surface: Reactive Coarse-Grained Molecular Dynamics Simulations.
In: Soft Materials, 12
Artikel, Bibliographie

Voyiatzis, Evangelos ; Rahimi, Mohammad ; Mueller-Plathe, Florian ; Boehm, Michael C. (2014)
How Thick Is the Polymer Interphase in Nanocomposites? Probing It by Local Stress Anisotropy and Gas Solubility.
In: Macromolecules, 47 (22)
Artikel, Bibliographie

Ramirez, Rafael ; Singh, Jayant K. ; Mueller-Plathe, Florian ; Boehm, Michael C. (2014)
Ice and water droplets on graphite: A comparison of quantum and classical simulations.
In: Journal of Chemical Physics, 141 (20)
Artikel, Bibliographie

Langeloth, Michael ; Masubuchi, Yuichi ; Boehm, Michael C. ; Mueller-Plathe, Florian (2014)
Reptation and constraint release dynamics in bidisperse polymer melts.
In: Journal of Chemical Physics, 141 (19)
Artikel, Bibliographie

Davydov, Denis ; Voyiatzis, Evangelos ; Chatzigeorgiou, George ; Liu, Shengyuan ; Steinmann, Paul ; Boehm, Michael C. ; Mueller-Plathe, Florian (2014)
Size Effects in a Silica-Polystyrene Nanocomposite: Molecular Dynamics and Surface-enhanced Continuum Approaches.
In: Soft Materials, 12
Artikel, Bibliographie

Mueller-Plathe, Florian (2014)
Special Issue Polymer Interfaces and Interphases.
In: Soft Materials, 12
Artikel, Bibliographie

Zhang, Zidan ; Wang, Long ; Wang, Zilu ; He, Xuehao ; Chen, Yu ; Mueller-Plathe, Florian ; Boehm, Michael C. (2014)
A coarse-grained molecular dynamics - reactive Monte Carlo approach to simulate hyperbranched polycondensation.
In: Rsc Advances, 4
Artikel, Bibliographie

2013

Voyiatzis, Evangelos ; Mueller-Plathe, Florian ; Boehm, Michael C. (2013)
Do Transport Properties of Entangled Linear Polymers Scale with Excess Entropy?
In: Macromolecules, 46
Artikel, Bibliographie

Eslami, Hossein ; Rahimi, Mohammad ; Mueller-Plathe, Florian (2013)
Molecular Dynamics Simulation of a Silica Nanoparticle in Oligomeric Poly(methyl methacrylate): A Model System for Studying the lnterphase Thickness in a Polymer-Nanocomposite via Different Properties.
In: Macromolecules, 46
Artikel, Bibliographie

Mueller-Plathe, Florian (2013)
Multiscale simulation of soft matter: Possibilities and challenges.
In: Abstracts of Papers of the American Chemical Society, 246
Artikel, Bibliographie

Eslami, Hossein ; Kesik, Melis ; Karimi-Varzaneh, Hossein Ali ; Mueller-Plathe, Florian (2013)
Sorption and diffusion of carbon dioxide and nitrogen in poly(methyl methacrylate).
In: Journal of Chemical Physics, 139
Artikel, Bibliographie

Zhang, Jianguo ; Leroy, Frederic ; Mueller-Plathe, Florian (2013)
Evaporation of Nanodroplets on Heated Substrates: A Molecular Dynamics Simulation Study.
In: Langmuir, 29
Artikel, Bibliographie

Rahimi, Mahshid ; Singh, Jayant K. ; Babu, Deepu J. ; Schneider, Joerg J. ; Mueller-Plathe, Florian (2013)
Understanding Carbon Dioxide Adsorption in Carbon Nanotube Arrays: Molecular Simulation and Adsorption Measurements.
In: Journal of Physical Chemistry C, 117
Artikel, Bibliographie

Eslami, Hossein ; Mueller-Plathe, Florian (2013)
How Thick is the Interphase in an Ultrathin Polymer Film? Coarse-Grained Molecular Dynamics Simulations of Polyamide-6,6 on Graphene.
In: Journal of Physical Chemistry C, 117
Artikel, Bibliographie

Langeloth, Michael ; Masubuchi, Yuichi ; Boehm, Michael C. ; Mueller-Plathe, Florian (2013)
Recovering the reptation dynamics of polymer melts in dissipative particle dynamics simulations via slip-springs.
In: Journal of Chemical Physics, 138
Artikel, Bibliographie

2012

Balasubramanian, Ganesh ; Schulte, Joachim ; Mueller-Plathe, Florian ; Boehm, Michael C. (2012)
Structural and thermochemical properties of a photoresponsive spiropyran and merocyanine pair: Basis set and solvent dependence in density functional predictions.
In: Chemical Physics Letters, 554
Artikel, Bibliographie

Leroy, Frederic ; Mueller-Plathe, Florian (2012)
Can Continuum Thermodynamics Characterize Wenzel Wetting States of Water at the Nanometer Scale?
In: Journal of Chemical Theory and Computation, 8
Artikel, Bibliographie

Riccardi, Enrico ; Boehm, Michael C. ; Mueller-Plathe, Florian (2012)
Molecular dynamics method to locally resolve Poisson's ratio: Mechanical description of the solid-soft-matter interphase.
In: Physical Review E, 86
Artikel, Bibliographie

Rahimi, Mohammad ; Iriarte-Carretero, Irene ; Ghanbari, Azadeh ; Boehm, Michael C. ; Mueller-Plathe, Florian (2012)
Mechanical behavior and interphase structure in a silica-polystyrene nanocomposite under uniaxial deformation.
In: Nanotechnology, 23
Artikel, Bibliographie

Butler, Simon N. ; Mueller-Plathe, Florian (2012)
A Molecular Dynamics Study of Viscosity in Ionic Liquids Directed by Quantitative Structure-Property Relationships.
In: ChemPhysChem, 13
Artikel, Bibliographie

Farah, Karim ; Mueller-Plathe, Florian ; Boehm, Michael C. (2012)
Classical Reactive Molecular Dynamics Implementations: State of the Art.
In: ChemPhysChem, 13
Artikel, Bibliographie

Ndoro, Tinashe V. M. ; Boehm, Michael C. ; Mueller-Plathe, Florian (2012)
Interface and Interphase Dynamics of Polystyrene Chains near Grafted and Ungrafted Silica Nanoparticles.
In: Macromolecules, 45
Artikel, Bibliographie

Ghanbari, Azadeh ; Ndoro, Tinashe V. M. ; Leroy, Frederic ; Rahimi, Mohammad ; Boehm, Michael C. ; Mueller-Plathe, Florian (2012)
Interphase Structure in Silica-Polystyrene Nanocomposites: A Coarse-Grained Molecular Dynamics Study.
In: Macromolecules, 45
Artikel, Bibliographie

Karimi-Varzaneh, Hossein Ali ; Mueller-Plathe, Florian (2012)
Coarse-Grained Modeling for Macromolecular Chemistry.
In: Multiscale Molecular Methods in Applied Chemistry
Buchkapitel, Bibliographie

Algaer, Elena A. ; Mueller-Plathe, Florian (2012)
Molecular dynamics calculations of the thermal conductivity of molecular liquids, polymers, and carbon nanotubes.
In: Soft Materials, 10
Artikel, Bibliographie

Farah, Karim ; Langeloth, Michael ; Boehm, Michael C. ; Mueller-Plathe, Florian (2012)
Surface-Induced Interphases During Curing Processes Between Bi- and Pentafunctional Components: Reactive Coarse-Grained Molecular Dynamics Simulations.
In: Journal of Adhesion, 88
Artikel, Bibliographie

2011

Alaghemandi, Mohammad ; Mueller-Plathe, Florian ; Boehm, Michael C. (2011)
Thermal conductivity of carbon nanotube-polyamide-6,6 nanocomposites: Reverse non-equilibrium molecular dynamics simulations.
In: Journal of Chemical Physics, 135
Artikel, Bibliographie

Farah, Karim ; Leroy, Frederic ; Mueller-Plathe, Florian ; Boehm, Michael C. (2011)
Interphase Formation during Curing: Reactive Coarse Grained Molecular Dynamics Simulations.
In: Journal of Physical Chemistry C, 115
Artikel, Bibliographie

Eslami, Hossein ; Mueller-Plathe, Florian (2011)
Molecular Dynamics Simulation of Water Influence on Local Structure of Nanoconfined Polyamide-6,6.
In: Journal of Physical Chemistry B, 115
Artikel, Bibliographie

Ghanbari, Azadeh ; Boehm, Michael C. ; Mueller-Plathe, Florian (2011)
A Simple Reverse Mapping Procedure for Coarse-Grained Polymer Models with Rigid Side Groups.
In: Macromolecules, 44
Artikel, Bibliographie

Karimi-Varzaneh, Hossein Ali ; Qian, Hu-Jun ; Chen, Xiaoyu ; Carbone, Paola ; Mueller-Plathe, Florian (2011)
IBIsCO: A Molecular Dynamics Simulation Package for Coarse-Grained Simulation.
In: Journal of Computational Chemistry, 32
Artikel, Bibliographie

Eslami, Hossein ; Karimi-Varzaneh, Hossein Ali ; Mueller-Plathe, Florian (2011)
Coarse-Grained Computer Simulation of Nanoconfined Polyamide-6,6.
In: Macromolecules, 44
Artikel, Bibliographie

Ndoro, Tinashe V. M. ; Voyiatzis, Evangelos ; Ghanbari, Azadeh ; Theodorou, Doros N. ; Boehm, Michael C. ; Mueller-Plathe, Florian (2011)
Interface of Grafted and Ungrafted Silica Nanoparticles with a Polystyrene Matrix: Atomistic Molecular Dynamics Simulations.
In: Macromolecules, 44
Artikel, Bibliographie

Rahimi, Mohammad ; Karimi-Varzaneh, Hossein Ali ; Boehm, Michael C. ; Mueller-Plathe, Florian ; Pfaller, Sebastian ; Possart, Gunnar ; Steinmann, Paul (2011)
Nonperiodic stochastic boundary conditions for molecular dynamics simulations of materials embedded into a continuum mechanics domain.
In: Journal of Chemical Physics, 134
Artikel, Bibliographie

Kohagen, Miriam ; Brehm, Martin ; Thar, Jens ; Zhao, Wei ; Mueller-Plathe, Florian ; Kirchner, Barbara (2011)
Performance of Quantum Chemically Derived Charges and Persistence of Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study of 1-n-Butyl-3-methylimidazolium Bromide.
In: Journal of Physical Chemistry B, 115
Artikel, Bibliographie

Alaghemandi, Mohammad ; Schulte, Joachim ; Leroy, Frederic ; Mueller-Plathe, Florian ; Boehm, Michael C. (2011)
Correlation between Thermal Conductivity and Bond Length Alternation in Carbon Nanotubes: A Combined Reverse Nonequilibrium Molecular Dynamics-Crystal Orbital Analysis.
In: Journal of Computational Chemistry, 32
Artikel, Bibliographie

Leroy, Frederic ; Mueller-Plathe, Florian (2011)
Rationalization of the Behavior of Solid-Liquid Surface Free Energy of Water in Cassie and Wenzel Wetting States on Rugged Solid Surfaces at the Nanometer Scale.
In: Langmuir, 27
Artikel, Bibliographie

Farah, Karim ; Fogarty, Aoife Catherine ; Boehm, Michael Christian ; Mueller-Plathe, Florian (2011)
Temperature dependence of coarse-grained potentials for liquid hexane.
In: Physical Chemistry Chemical Physics, 13
Artikel, Bibliographie

2010

Farah, Karim ; Karimi-Varzaneh, Hossein A. ; Mueller-Plathe, Florian ; Boehm, Michael C. (2010)
Reactive Molecular Dynamics with Material-Specific Coarse-Grained Potentials: Growth of Polystyrene Chains from Styrene Monomers.
In: Journal of Physical Chemistry B, 114
Artikel, Bibliographie

Sarangi, Soumya S. ; Zhao, Wei ; Mueller-Plathe, Florian ; Balasubramanian, Sundaram (2010)
Correlation between Dynamic Heterogeneity and Local Structure in a Room-Temperature Ionic Liquid: A Molecular Dynamics Study of bmim PF6.
In: ChemPhysChem, 11
Artikel, Bibliographie

Heggen, Berit ; Zhao, Wei ; Leroy, Frederic ; Dammers, Anton J. ; Mueller-Plathe, Florian (2010)
Interfacial Properties of an Ionic Liquid by Molecular Dynamics.
In: Journal of Physical Chemistry B, 114
Artikel, Bibliographie

Weiss, Volker C. ; Heggen, Berit ; Mueller-Plathe, Florian (2010)
Critical Parameters and Surface Tension of the Room Temperature Ionic Liquid bmim PF6 : A Corresponding-States Analysis of Experimental and New Simulation Data.
In: Journal of Physical Chemistry C, 114
Artikel, Bibliographie

Alaghemandi, Mohammad ; Leroy, Frederic ; Mueller-Plathe, Florian ; Boehm, Michael C. (2010)
Thermal rectification in nanosized model systems: A molecular dynamics approach.
In: Physical Review B, 81
Artikel, Bibliographie

Alaghemandi, Mohammad ; Leroy, Frederic ; Algaer, Elena ; Boehm, Michael C. ; Mueller-Plathe, Florian (2010)
Thermal rectification in mass-graded nanotubes: a model approach in the framework of reverse non-equilibrium molecular dynamics simulations.
In: Nanotechnology, 21
Artikel, Bibliographie

Carbone, Paola ; Karimi-Varzaneh, Hossein Ali ; Mueller-Plathe, Florian (2010)
Fine-graining without coarse-graining: an easy and fast way to equilibrate dense polymer melts.
In: Faraday Discussions, 144
Artikel, Bibliographie

Karimi-Varzaneh, Hossein Ali ; Mueller-Plathe, Florian ; Balasubramanian, Sundaram ; Carbone, Paola (2010)
Studying long-time dynamics of imidazolium-based ionic liquids with a systematically coarse-grained model.
In: Physical Chemistry Chemical Physics, 12
Artikel, Bibliographie