Search Results - "BÖHM, Michael C"

Predicting the Mobility Increase of Coarse-Grained Polymer Models from Excess Entropy Differences by Rondina, Gustavo G, Böhm, Michael C, Müller-Plathe, Florian

“…We cast the acceleration of the dynamics of coarse-grained polymer models, or, conversely, the decrease in monomer friction in terms of excess entropy…”
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Interphase Structure in Silica–Polystyrene Nanocomposites: A Coarse-Grained Molecular Dynamics Study by Ghanbari, Azadeh, Ndoro, Tinashe V. M, Leroy, Frédéric, Rahimi, Mohammad, Böhm, Michael C, Müller-Plathe, Florian

“…Silica nanoparticles (NPs) embedded in atactic polystyrene (PS) are simulated using coarse-grained (CG) potentials obtained via iterative Boltzmann inversion…”
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A Multichain Slip-Spring Dissipative Particle Dynamics Simulation Method for Entangled Polymer Solutions by Masubuchi, Yuichi, Langeloth, Michael, Böhm, Michael C, Inoue, Tadashi, Müller-Plathe, Florian

“…We have extended a recently developed multichain slip-spring approach to polymer solutions. The method is based on the dissipative particle dynamics (DPD)…”
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Interface and Interphase Dynamics of Polystyrene Chains near Grafted and Ungrafted Silica Nanoparticles by Ndoro, Tinashe V. M, Böhm, Michael C, Müller-Plathe, Florian

“…The chain and segmental dynamics of free and grafted 20-monomer atactic polystyrene chains surrounding a silica nanoparticle have been investigated employing…”
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Interface of Grafted and Ungrafted Silica Nanoparticles with a Polystyrene Matrix: Atomistic Molecular Dynamics Simulations by Ndoro, Tinashe V. M, Voyiatzis, Evangelos, Ghanbari, Azadeh, Theodorou, Doros N, Böhm, Michael C, Müller-Plathe, Florian

“…Atomistic molecular dynamics simulations of a composite consisting of an ungrafted or a grafted spherical silica nanoparticle embedded in a melt of 20-monomer…”
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Thermal Energy Transport across the Interface between Phase Change Material n‑Heneicosane in Solid and Liquid Phases and Few-Layer Graphene by Chilukoti, Hari Krishna, Zhou, Tianhang, Ardham, Vikram Reddy, Böhm, Michael C, Müller-Plathe, Florian

“…Molecular dynamics simulations have been performed to investigate the mechanism of thermal energy transport at the interface between n-heneicosane in solid and…”
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How Thick Is the Polymer Interphase in Nanocomposites? Probing It by Local Stress Anisotropy and Gas Solubility by Voyiatzis, Evangelos, Rahimi, Mohammad, Müller-Plathe, Florian, Böhm, Michael C

“…The influence of the inclusion of a silica nanoparticle on the spatial distribution of the local stresses and the locally resolved excess Helmholtz free energy…”
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Uncertainty Quantification Guided Parameter Selection in a Fully Coupled Molecular Dynamics-Finite Element Model of the Mechanical Behavior of Polymers by Mao, Yunfeng, Gerisch, Alf, Lang, Jens, Böhm, Michael C, Müller-Plathe, Florian

“…The objective of investigating macroscopic polymer properties with a low computing cost and a high resolution has led to the development of efficient hybrid…”
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Classical Reactive Molecular Dynamics Implementations: State of the Art by Farah, Karim, Müller-Plathe, Florian, Böhm, Michael C.

“…Reactive molecular dynamics (RMD) implementations equipped with force field approaches to simulate both the time evolution as well as chemical reactions of a…”
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Do Transport Properties of Entangled Linear Polymers Scale with Excess Entropy? by Voyiatzis, Evangelos, Müller-Plathe, Florian, Böhm, Michael C

“…We analyze the range of validity of the empirical excess entropy scalings proposed independently by Rosenfeld and Dzugutov for the viscosity and the diffusion…”
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Adsorption and Condensation of SO2 in Double-Walled Carbon Nanotube Arrays Studied by Monte Carlo Simulations and Simple Analytical Models by Yang, Yong-Biao, Rahimi, Mahshid, Singh, Jayant K, Böhm, Michael C, Müller-Plathe, Florian

“…Carbon nanotubes (CNTs) have been identified as extremely promising candidates for gas capture and storage. Therefore, an understanding of the adsorption…”
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Thermal Conductivity of Polyamide-6,6 in the Vicinity of Charged and Uncharged Graphene Layers: A Molecular Dynamics Analysis by Alaghemandi, Mohammad, Gharib-Zahedi, Mohammad Reza, Spohr, Eckhard, Böhm, Michael C

“…The thermal conductivity (λ) of nanoconfined polyamide-6,6 (PA) oligomers in polymer–graphene nanocomposites has been investigated by reverse nonequilibrium…”
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Reactive Molecular Dynamics with Material-Specific Coarse-Grained Potentials: Growth of Polystyrene Chains from Styrene Monomers by Farah, Karim, Karimi-Varzaneh, Hossein A, Müller-Plathe, Florian, Böhm, Michael C

“…We have developed a reactive molecular dynamics (RMD) scheme to simulate irreversible polymerization of realistic polymer systems in a coarse-grained…”
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Interphase Formation during Curing: Reactive Coarse Grained Molecular Dynamics Simulations by Farah, Karim, Leroy, Frédéric, Müller-Plathe, Florian, Böhm, Michael C

“…In the present work we have studied the influence of surface-induced interphases on the properties of a cross-linked polymer adhesive by reactive molecular…”
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Anisotropy of the Thermal Conductivity of Stretched Amorphous Polystyrene in Supercritical Carbon Dioxide Studied by Reverse Nonequilibrium Molecular Dynamics Simulations by Algaer, Elena A, Alaghemandi, Mohammad, Böhm, Michael C, Müller-Plathe, Florian

“…The thermal conductivity (λ) of stretched amorphous atactic polystyrene (PS) swollen in supercritical carbon dioxide (sc CO2) has been investigated over a wide…”
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Thermal Conductivity of Amorphous Polystyrene in Supercritical Carbon Dioxide Studied by Reverse Nonequilibrium Molecular Dynamics Simulations by Algaer, Elena A, Alaghemandi, Mohammad, Böhm, Michael C, Müller-Plathe, Florian

“…The thermal conductivity of amorphous atactic polystyrene (PS) swollen in supercritical carbon dioxide (sc CO2) has been investigated over wide temperature,…”
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Correlation between thermal conductivity and bond length alternation in carbon nanotubes: A combined reverse nonequilibrium molecular dynamics—Crystal orbital analysis by Alaghemandi, Mohammad, Schulte, Joachim, Leroy, Frédéric, Müller‐plathe, Florian, Böhm, Michael C

“…The thermal conductivity (λ) of carbon nanotubes (CNTs) with chirality indices (5,0), (10,0), (5,5), and (10,10) has been studied by reverse nonequilibrium…”
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Monte Carlo Simulations of SO2, H2S, and CO2 Adsorption in Charged Single-Walled Carbon Nanotube Arrays by Yang, Yong-Biao, Hao, Qiang, Müller-Plathe, Florian, Böhm, Michael C

“…Carbon nanotubes (CNTs), as a gas adsorbent with electrical conductivity, are one of the most promising functional materials for electric swing adsorption. By…”
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A Simple Reverse Mapping Procedure for Coarse-Grained Polymer Models with Rigid Side Groups by Ghanbari, Azadeh, Böhm, Michael C, Müller-Plathe, Florian

“…This article introduces a simple and fast method to reinsert atomistic details into mesoscale models of polymers with rigid side groups. We describe our…”
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Influence of nanoparticle inclusion on the cavity size distribution and accessible volume in polystyrene – Silica nanocomposites by Voyiatzis, Evangelos, Müller-Plathe, Florian, Böhm, Michael C.

“…Confinement effects on the accessible volume and the cavity size distribution in polystyrene - silica nanocomposites are studied by atomistic molecular…”
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