Andrea Muntean

Andrea Muntean
Karlstads Universitet · Department of Engineering and Physics

PhD

About

17
Publications
1,516
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38
Citations

Publications

Publications (17)
Preprint
Full-text available
We perform a quantitative analysis of Monte-Carlo simulations results of phase separation in ternary blends upon evaporation of one component. Specifically, we calculate the average domain size and plot it as a function of simulation time to compute the exponent of the obtained power-law. We compare and discuss results obtained by two different met...
Preprint
Full-text available
We develop a mesoscopic lattice model to study the morphology formation in interacting ternary mixtures with evaporation of one component. As concrete application of our model, we wish to capture morphologies as they are typically arising during fabrication of organic solar cells. In this context, we consider an evaporating solvent into which two o...
Article
Full-text available
Stimulated by experimental evidence in the field of solution-born thin films, we study the morphology formation in a three state lattice system subjected to the evaporation of one component. The practical problem that we address is the understanding of the parameters that govern morphology formation from a ternary mixture upon evaporation, as is th...
Preprint
Stimulated by experimental evidence in the field of solution--born thin films, we study the morphology formation in a three state lattice system subjected to the evaporation of one component. The practical problem that we address is the understanding of the parameters that govern morphology formation from a ternary mixture upon evaporation, as is t...
Article
The fullerene derivatives PC60BM and PC70BM are widely used as electron accepting components in the active layer of polymer solar cells. Here we compare their photochemical stability by exposing thin films of PC60BM and PC70BM to simulated sunlight in ambient air for up to 47 h, and study changes in their UV–vis and FT-IR spectra. We quantify the p...
Article
The fullerene derivatives PC60BM and PC70BM are widely used as electron accepting components in the active layer of polymer solar cells. Here we compare their photochemical stability by exposing thin films of PC60BM and PC70BM to simulated sunlight in ambient air for up to 47 h, and study changes in their UV–vis and FT-IR spectra. We quantify the p...
Article
The atomistic molecular-dynamics simulations of the initial stage of myoglobin adsorption on amorphous polystyrene surfaces with varying hydrophobicity are presented. The polystyrene surfaces as non-oxidized (hydrophobic) and oxidized (hydrophilic) films, both in united-atoms and dummy-hydrogen atoms representations are modeled. The protein is plac...
Article
Cover: Molecular‐dynamics simulations of myoglobin adsorption on amorphous polystyrene films with varied hydrophobicity are presented. The protein is placed initially in the same orientation and at four different distances from the polymer film. Further details can be found in the article by Alexey V. Lyulin* on page 63.
Article
Atomistic MD simulations of water in the vicinity of oxidized amorphous atactic polystyrene are presented. The changes in the orientational and translational dynamics of water near polymer surfaces with different hydrophilicity are studied. Two main orientational relaxation processes of water molecules are distinguished: a process on a fs timescale...
Article
The united atoms (UA) and dummy hydrogen atom (DHA) approaches for molecular dynamics simulations of the interface between oxidized atactic polystyrene (aPS) thin films and water are compared. For both oxidized and non-oxidized aPS films the polymer density profile decays steepest when using the UA model. The surface roughness of the aPS film and t...
Article
For the first time, atomistically detailed molecular dynamics calculations revealed molecular ordering of the water-oxidized atactic polystyrene (aPS) interface. Both ordering of the water molecules and the phenyl rings occur. In addition, the natural roughness of the surface has been simulated and compared to experimental values. The composition o...

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Project (1)
Project
To apply a modelling approach to better understand the morphology formation in thin films upon evaporation of one component from a ternary mixture and relate the models to the experimental conditions and evidence.