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Anzahl der Einträge: 34.

Liu, Shengyuan ; Pfaller, Sebastian ; Rahimi, Mohammad ; Possart, Gunnar ; Steinmann, Paul ; Boehm, Michael C. ; Mueller-Plathe, Florian :
Uniaxial deformation of polystyrene-silica nanocomposites studied by hybrid molecular dynamics-finite element simulations.
[Online-Edition: http://dx.doi.org/10.1016/j.commatsci.2016.11.031]
In: Computational Materials Science, 129 pp. 1-12. ISSN 0927-0256
[Artikel], (2017)

Yang, Yong-Biao ; Rahimi, Mahshid ; Singh, Jayant K. ; Boehm, Michael C. ; Mueller-Plathe, Florian :
Adsorption and Condensation of SO2 in Double-Walled Carbon Nanotube Arrays Studied by Monte Carlo Simulations and Simple Analytical Models.
[Online-Edition: http://dx.doi.org/10.1021/acs.jpcc.5b08910]
In: Journal of Physical Chemistry C, 120 (14) pp. 7510-7521. ISSN 1932-7447
[Artikel], (2016)

Voyiatzis, Evangelos ; Mueller-Plathe, Florian ; Boehm, Michael C. :
Influence of nanoparticle inclusion on the cavity size distribution and accessible volume in polystyrene - Silica nanocomposites.
[Online-Edition: http://dx.doi.org/10.1016/j.polymer.2016.08.042]
In: Polymer, 101 pp. 107-118. ISSN 0032-3861
[Artikel], (2016)

Pfaller, Sebastian ; Possart, Gunnar ; Steinmann, Paul ; Rahimi, Mohammad ; Mueller-Plathe, Florian ; Boehm, Michael C. :
Investigation of interphase effects in silica-polystyrene nanocomposites based on a hybrid molecular-dynamics-finite-element simulation framework.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevE.93.052505]
In: Physical Review E, 93 (5) ISSN 2470-0045
[Artikel], (2016)

Masubuchi, Yuichi ; Langeloth, Michael ; Boehm, Michael C. ; Inoue, Tadashi ; Mueller-Plathe, Florian :
A Multichain Slip-Spring Dissipative Particle Dynamics Simulation Method for Entangled Polymer Solutions.
[Online-Edition: http://dx.doi.org/10.1021/acs.macromol.6b01971]
In: Macromolecules, 49 (23) pp. 9186-9191. ISSN 0024-9297
[Artikel], (2016)

Liu, Shengyuan ; Gerisch, Alf ; Rahimi, Mohammad ; Lang, Jens ; Boehm, Michael C. ; Mueller-Plathe, Florian :
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) ISSN 0021-9606
[Artikel], (2015)

Voyiatzis, Evangelos ; Boehm, Michael C. ; Mueller-Plathe, Florian :
A geometric approach to identify cavities in particle systems.
[Online-Edition: http://dx.doi.org/10.1016/j.cpc.2015.06.011]
In: Computer Physics Communications, 196 pp. 247-254. ISSN 0010-4655
[Artikel], (2015)

Langeloth, Michael ; Sugii, Taisuke ; Boehm, Michael C. ; Mueller-Plathe, Florian :
The glass transition in cured epoxy thermosets: A comparative molecular dynamics study in coarse-grained and atomistic resolution.
[Online-Edition: http://dx.doi.org/10.1063/1.4937627]
In: Journal of Chemical Physics, 143 (24) ISSN 0021-9606
[Artikel], (2015)

Riccardi, Enrico ; Boehm, Michael C. ; Mueller-Plathe, Florian :
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], (2014)

Voyiatzis, Evangelos ; Mueller-Plathe, Florian ; Boehm, Michael C. :
Excess entropy scaling for the segmental and global dynamics of polyethylene melts.
In: Physical Chemistry Chemical Physics, 16 pp. 24301-24311.
[Artikel], (2014)

Langeloth, Michael ; Sugii, Taisuke ; Boehm, Michael C. ; Mueller-Plathe, Florian :
Formation of the Interphase of a Cured Epoxy Resin Near a Metal Surface: Reactive Coarse-Grained Molecular Dynamics Simulations.
In: Soft Materials, 12 S71-S79. ISSN 1539-445X
[Artikel], (2014)

Voyiatzis, Evangelos ; Rahimi, Mohammad ; Mueller-Plathe, Florian ; Boehm, Michael C. :
How Thick Is the Polymer Interphase in Nanocomposites? Probing It by Local Stress Anisotropy and Gas Solubility.
In: Macromolecules, 47 (22) pp. 7878-7889. ISSN 0024-9297
[Artikel], (2014)

Ramirez, Rafael ; Singh, Jayant K. ; Mueller-Plathe, Florian ; Boehm, Michael C. :
Ice and water droplets on graphite: A comparison of quantum and classical simulations.
In: Journal of Chemical Physics, 141 (20) ISSN 0021-9606
[Artikel], (2014)

Langeloth, Michael ; Masubuchi, Yuichi ; Boehm, Michael C. ; Mueller-Plathe, Florian :
Reptation and constraint release dynamics in bidisperse polymer melts.
In: Journal of Chemical Physics, 141 (19) ISSN 0021-9606
[Artikel], (2014)

Davydov, Denis ; Voyiatzis, Evangelos ; Chatzigeorgiou, George ; Liu, Shengyuan ; Steinmann, Paul ; Boehm, Michael C. ; Mueller-Plathe, Florian :
Size Effects in a Silica-Polystyrene Nanocomposite: Molecular Dynamics and Surface-enhanced Continuum Approaches.
In: Soft Materials, 12 S142-S151. ISSN 1539-445X
[Artikel], (2014)

Zhang, Zidan ; Wang, Long ; Wang, Zilu ; He, Xuehao ; Chen, Yu ; Mueller-Plathe, Florian ; Boehm, Michael C. :
A coarse-grained molecular dynamics - reactive Monte Carlo approach to simulate hyperbranched polycondensation.
In: Rsc Advances, 4 pp. 56625-56636.
[Artikel], (2014)

Voyiatzis, Evangelos ; Mueller-Plathe, Florian ; Boehm, Michael C. :
Do Transport Properties of Entangled Linear Polymers Scale with Excess Entropy?
In: Macromolecules, 46 pp. 8710-8723.
[Artikel], (2013)

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

Balasubramanian, Ganesh ; Schulte, Joachim ; Mueller-Plathe, Florian ; Boehm, Michael C. :
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 pp. 60-66.
[Artikel], (2012)

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

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

Farah, Karim ; Mueller-Plathe, Florian ; Boehm, Michael C. :
Classical Reactive Molecular Dynamics Implementations: State of the Art.
In: ChemPhysChem, 13 pp. 1127-1151.
[Artikel], (2012)

Ndoro, Tinashe V. M. ; Boehm, Michael C. ; Mueller-Plathe, Florian :
Interface and Interphase Dynamics of Polystyrene Chains near Grafted and Ungrafted Silica Nanoparticles.
In: Macromolecules, 45 pp. 171-179.
[Artikel], (2012)

Ghanbari, Azadeh ; Ndoro, Tinashe V. M. ; Leroy, Frederic ; Rahimi, Mohammad ; Boehm, Michael C. ; Mueller-Plathe, Florian :
Interphase Structure in Silica-Polystyrene Nanocomposites: A Coarse-Grained Molecular Dynamics Study.
In: Macromolecules, 45 pp. 572-584.
[Artikel], (2012)

Farah, Karim ; Langeloth, Michael ; Boehm, Michael C. ; Mueller-Plathe, Florian :
Surface-Induced Interphases During Curing Processes Between Bi- and Pentafunctional Components: Reactive Coarse-Grained Molecular Dynamics Simulations.
In: Journal of Adhesion, 88 pp. 903-923.
[Artikel], (2012)

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

Farah, Karim ; Leroy, Frederic ; Mueller-Plathe, Florian ; Boehm, Michael C. :
Interphase Formation during Curing: Reactive Coarse Grained Molecular Dynamics Simulations.
In: Journal of Physical Chemistry C, 115 pp. 16451-16460.
[Artikel], (2011)

Ghanbari, Azadeh ; Boehm, Michael C. ; Mueller-Plathe, Florian :
A Simple Reverse Mapping Procedure for Coarse-Grained Polymer Models with Rigid Side Groups.
In: Macromolecules, 44 pp. 5520-5526.
[Artikel], (2011)

Ndoro, Tinashe V. M. ; Voyiatzis, Evangelos ; Ghanbari, Azadeh ; Theodorou, Doros N. ; Boehm, Michael C. ; Mueller-Plathe, Florian :
Interface of Grafted and Ungrafted Silica Nanoparticles with a Polystyrene Matrix: Atomistic Molecular Dynamics Simulations.
In: Macromolecules, 44 pp. 2316-2327.
[Artikel], (2011)

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

Alaghemandi, Mohammad ; Schulte, Joachim ; Leroy, Frederic ; Mueller-Plathe, Florian ; Boehm, Michael C. :
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 pp. 121-133.
[Artikel], (2011)

Farah, Karim ; Karimi-Varzaneh, Hossein A. ; Mueller-Plathe, Florian ; Boehm, Michael C. :
Reactive Molecular Dynamics with Material-Specific Coarse-Grained Potentials: Growth of Polystyrene Chains from Styrene Monomers.
In: Journal of Physical Chemistry B, 114 pp. 13656-13666.
[Artikel], (2010)

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

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

Diese Liste wurde am Tue Sep 26 08:00:26 2017 CEST generiert.