Related papers: P3HT-Fullerene Blends: a Classical Molecular Dynam…
Ambipolar transport has been realised in blends of the molecular hole conductor Cu-phthalocyanine (CuPc) and the electron conducting fullerene C60. Charge carrier mobilities and the occupied electronic levels have been analyzed as a…
We perform a thermodynamic analysis of the polymerization-induced phase separation in nanoparticle-monomer-polymer blends using a simple model recently proposed by V. V. Ginzburg (Macromolecules 2005, 38, 2362.). The model was adapted for…
Improvement of the photovoltaic efficiency (from 1.2% to 3%) via exposure of organic poly(3-hexylthiophene) (P3HT) + phenyl-C61-butyric acid methyl ester (PCBM) devices to solvent vapor at room temperature is reported. In situ…
The coil-globule transition of hetero-polymer chains is studied here. By means of extensive Molecular Dynamics simulations, we show that the transition is directly linked to the complexity of the chain, which depends on the number of…
To analyze hydration effects on macromolecular diffusion, the friction coefficients of macromolecules were examined using molecular dynamics simulations with an all-atom model. In the present study, a method was introduced to decompose the…
The recent experimental fabrication of monolayer and few-layer C60 polymers paves the way for synthesizing two-dimensional cluster-assembled materials. Compared to atoms with the SO(3) symmetry, clusters as superatoms (e.g., C60) have an…
Graphene-based nanostructured systems and van-der-Waals heterostructures comprise a material class of growing technological and scientific importance. Joining materials with vastly different properties, polymer-graphene heterosystems…
Methylammonium lead iodide (CH3NH3PbI3) perovskite solar cell has produced a remarkable breakthrough in the photovoltaic history of solar cell technology because of its outstanding device based performance as a light-harvesting…
We report on terrylene-3,4:11,12-bis(dicarboximide) (TDI) as electron acceptor for bulk-heterojunction solar cells using poly(3-hexyl thiophene) (P3HT) as complementary donor component. Enhanced absorption was observed in the blend compared…
Cell dynamics simulation is used to investigate the phase behavior of block copolymer/homopolymer mixture subjected to a steady shear flow. Phase transitions occur from transverse to parallel and then to perpendicular lamellar structure…
Conformations of a single-component bottle-brush polymer with a fully flexible backbone under poor solvent conditions are studied by molecular-dynamics simulations, using a coarse-grained bead-spring model with side chains of up to N=40…
Multilayers of fullerenes with and without endohedral Ar units, C60 and Ar@C60, were investigated by photoemission and density functional theory. The stoichiometry and the endohedral nature of Ar is checked by x-ray photoelectron…
This work reports an investigation into the solid phase behavior and melting behavior of tetracosane (C24H50) monolayers and bilayers physisorbed onto the graphite basal plane using molecular dynamics simulations performed in the constant…
The dynamics of pigment-pigment and pigment-protein interactions in light-harvesting complexes is studied with a novel approach which combines molecular dynamics (MD) simulations with quantum chemistry (QC) calculations. The MD simulations…
All-polymer solar cells gained substantial achievements in recent years, offering numerous unsettled subjects for mechanical researchers. Based on the Su-Schrieffer-Heeger model, we then simulate the ultrafast dynamics of charge-transfer…
We have performed classical molecular dynamics simulations of 3 keV Ar + $(\mathrm{C}_{24}\mathrm{H}_{12})_n(\mathrm{C}_{60})_{m}$ collisions where $(n,m)=(3,2), (1,4), (9,4)$ and $(2,11)$. The simulated mass spectra of covalently bound…
The wave-particle duality of massive macromolecules -- such as the fullerene C$_{60}$ -- is a well-established quantum phenomenon. However, whether the quantum behavior of large organic molecules actively dictates the macroscopic structure…
Colloid-polymer mixtures are an archetype for modeling phase transition processes, as they a exhibit low-density gas phase, high-density crystalline phase and an intervening liquid phase. While their equilibrium behavior has been studied…
Fullerenes have unique physical and chemical properties that are associated with their delocalized conjugated electronic structure. Among them, there is a giant ultra-broadband - and therefore ultrafast - plasmon resonance, which for…
We employ a multiscale approach to model the translocation of biopolymers through nanometer size pores. Our computational scheme combines microscopic Langevin molecular dynamics (MD) with a mesoscopic lattice Boltzmann (LB) method for the…