2017

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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