Related papers: P3HT-Fullerene Blends: a Classical Molecular Dynam…
Molecular dynamics is a powerful method for studying the behaviour of materials at high temperature. In practice, however, its effectiveness in representing real systems is limited by the accuracy of the forces, finite size effects,…
Metal-fullerene compounds are characterized by significant electron transfer to the fullerene cage, giving rise to an electric dipole moment. We use the method of electrostatic beam deflection to verify whether such reactions take place…
Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions. Here we introduce a machine learning model…
The Cahn--Hilliard equations are a versatile model for describing the evolution of complex morphologies. In this paper we present a computational pipeline for the numerical solution of a ternary phase-field model for describing the…
Phase transition in fullerenes C60 and C240 are investigated by means of constant-temperature molecular dynamics simulations. In the phase transition region, the assembly (and fragmentation) of the C60 cage from (and to) the gaseous state…
We investigate the formation of fullerene-like structures from hot Carbon gas using classical molecular dynamics, employing Brenner's potential. In particular we examine the influence of different annealing strategies on fullerene yield,…
We propose to use a compound of magnetic nanoparticles (20-100 nm) embedded in a flexible polymer (Polydimethylsiloxane PDMS) to filter circulating tumor cells (CTCs). The analysis of CTCs is an emerging tool for cancer biology research and…
A mesoscopic coarse-grain model for computationally-efficient simulations of biomembranes is presented. It combines molecular dynamics simulations for the lipids, modeled as elastic chains of beads, with multiparticle collision dynamics for…
We investigate nongeminate recombination in organic solar cells based on copper phthalocyanine (CuPc) and C$_{60}$. Two device architectures, the planar heterojunction (PHJ) and the bulk heterojunction (BHJ), are directly compared in view…
As emerging atomically ultrathin metal compounds, MXenes show great promise for catalysts and nanoelectronics applications due to the abundant surface terminations and high metallic conductivity. However, the tendency of the interlayer…
The slow decay of charge carriers in polymer-fullerene blends measured in transient studies has raised a number of questions about the mechanisms of nongeminate recombination in these systems. In an attempt to understand this behavior, we…
Molecular dynamics (MD) simulations are used to investigate $^1$H nuclear magnetic resonance (NMR) relaxation and diffusion of bulk $n$-C$_5$H$_{12}$ to $n$-C$_{17}$H$_{36}$ hydrocarbons and bulk water. The MD simulations of the $^1$H NMR…
We review some theoretical aspects connected with the interplay of strong electron correlations and vibron phenomena in negative fullerene ions and in solid fulleride conductors, superconductors and insulators. The first part covers…
Considering the density-density correlation function of a concentrated polymer solution with multicomponent solvent we find a phase transition due to the heterogeneity of excluded volume constant. This new phase transition implies a strong…
The interaction of (CH3-C5H4)Pt(CH3)3 ((methylcyclopentadienyl)trimethylplatinum)) molecules on fully and partially hydroxylated SiO2 surfaces, as well as the dynamics of this interaction were investigated using density functional theory…
The separation of photogenerated polaron pairs in organic bulk heterojunction solar cells is the intermediate but crucial step between exciton dissociation and charge transport to the electrodes. In state-of-the-art devices, above 80% of…
The spreading of polymer droplets is studied using molecular dynamics simulations. To study the dynamics of both the precursor foot and the bulk droplet, large drops of ~200,000 monomers are simulated using a bead-spring model for polymers…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
The work concerns the analysis of experimental time-resolved ESR spectra in photoexcited polymer:fullerene blend, consisting of poly(3-hexilthiophene) and fullerene [6,6]-phenyl C_{61} -butyric acid methyl ester (at low temperature T = 100…
Interstellar molecules are thought to build up in the shielded environment of molecular clouds or in the envelope of evolved stars. This follows many sequential reaction steps of atoms and simple molecules in the gas phase and/or on (icy)…