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Martini 3 coarse-grained force field for poly(para-phenylene ethynylene)s.

Abstract (Expand)

Poly(<i>para</i>-phenylene ethynylene)s, or short PPEs, are a class of conjugated and semi-flexible polymers with a strongly delocalized π electron system and increased chain stiffness. Due … to this, PPEs have a wide range of technological applications. Although the material properties of single-chains or mixtures of few PPE chains have been studied in detail, the properties of large assemblies remain to be fully explored. Here, we developed a coarse-grained model for PPEs with the Martini 3 force field to enable computational studies of PPEs in large-scale assembly. We used an optimization geometrical approach to take the shape of the π conjugated backbone into account and also applied an additional angular potential to tune the mechanical bending stiffness of the polymer. Our Martini 3 model reproduces key structural and thermodynamic observables of single PPE chains and mixtures, such as persistence length, density, packing and stacking. We show that chain entanglement increases with the expense of nematic ordering with growing PPE chain length. With the Martini 3 PPE model at hand, we are now able to cover large spatio-temporal scales and thereby to uncover key aspects for the structural organization of PPE bulk systems. The model is also predicted to be of high applicability to investigate out-of-equilibrium behavior of PPEs under mechanical force.

Authors: Matthias Brosz, Nicholas Michelarakis, Uwe H F Bunz, Camilo Aponte-Santamaría, Frauke Gräter

Date Published: 4th May 2022

Publication Type: Journal

Opportunities and challenges in machine learning‐based newborn screening—A systematic literature review

Abstract

Not specified

Authors: Elaine Zaunseder, Saskia Haupt, Ulrike Mütze, Sven F. Garbade, Stefan Kölker, Vincent Heuveline

Date Published: 1st May 2022

Publication Type: Journal

TESS asteroseismology of the Kepler red giants

Abstract (Expand)

ABSTRACT Red giant asteroseismology can provide valuable information for studying the Galaxy as demonstrated by space missions like CoRoT and Kepler. However, previous observations have been limited …d to small data sets and fields of view. The TESS mission provides far larger samples and, for the first time, the opportunity to perform asteroseimic inference from full-frame images full-sky, instead of narrow fields and pre-selected targets. Here, we seek to detect oscillations in TESS data of the red giants in the Kepler field using the 4-yr Kepler results as a benchmark. Because we use 1–2 sectors of observation, our results are representative of the typical scenario from TESS data. We detect clear oscillations in ∼3000 stars with another ∼1000 borderline (low S/N) cases. In comparison, best-case predictions suggest ∼4500 detectable oscillating giants. Of the clear detections, we measure Δν in 570 stars, meaning a ∼20 per cent Δν yield (14 per cent for one sector and 26 per cent for two sectors). These yields imply that typical (1–2 sector) TESS data will result in significant detection biases. Hence, to boost the number of stars, one might need to use only νmax as the seismic input for stellar property estimation. However, we find little bias in the seismic measurements and typical scatter is about 5–6 per cent in νmax and 2–3 per cent in Δν. These values, coupled with typical uncertainties in parallax, Teff, and [Fe/H] in a grid-based approach, would provide internal uncertainties of 3 per cent in inferred stellar radius, 6 per cent in mass, and 20 per cent in age for low-luminosity giant stars. Finally, we find red giant seismology is not significantly affected by seismic signal confusion from blending for stars with Tmag ≲ 12.5.

Authors: Dennis Stello, Nicholas Saunders, Sam Grunblatt, Marc Hon, Claudia Reyes, Daniel Huber, Timothy R Bedding, Yvonne Elsworth, Rafael A García, Saskia Hekker, Thomas Kallinger, Savita Mathur, Benoit Mosser, Marc H Pinsonneault

Date Published: 1st May 2022

Publication Type: Journal

The evolution of binary-stripped stars: consequences for supernovae and black hole formation

Abstract

Not specified

Authors: Eva Laplace, Fabian Schneider, Philipp Podsiadlowski, Selma de Mink, Stephen Justham, Mathieu Renzo, Ylva Götberg, Rob Farmer, David Vartanyan

Date Published: 1st May 2022

Publication Type: InProceedings

Contact Tracing of Massive Binary Stars

Abstract

Not specified

Authors: Jan Henneco, Fabian R. N. Schneider, Saskia Hekker, Eva Laplace

Date Published: 1st May 2022

Publication Type: InProceedings

Magnetic massive stars from stellar mergers

Abstract

Not specified

Authors: Fabian R. N. Schneider, Sebastian T. Ohlmann, Philipp Podsiadlowski, Friedrich K. Röpke, Steven A. Balbus, Rüdiger Pakmor, Volker Springel

Date Published: 1st May 2022

Publication Type: InProceedings

The clumped winds of the most massive stars

Abstract

Not specified

Authors: Sarah A. Brands, Alex de Koter, Joachim M. Bestenlehner, Paul A. Crowther, Jon O. Sundqvist, Joachim Puls, Saida M. Caballero-Nieves, Michael Abdul-Masih, Florian A. Driessen, Miriam Garcı́a, Sam Geen, Götz Gräfener, Calum Hawcroft, Lex Kaper, Zsolt Keszthelyi, Norbert Langer, Hugues Sana, Fabian R. N. Schneider, Tomer Shenar, Jorick S. Vink

Date Published: 1st May 2022

Publication Type: InProceedings

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