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Sensing and sensitivity: Computational chemistry of graphene‐based sensors

Abstract (Expand)

Highly efficient, tunable, biocompatible, and environmentally friendly electrochemical sensors featuring graphene‐based materials pose a formidable challenge for computational chemistry. In silico … rationalization, optimization and, ultimately, prediction of their performance requires exploring a vast structural space of potential surface‐analyte complexes, further complicated by the presence of various defects and functionalities within the infinite graphene lattice. This immense number of systems and their periodic nature greatly limit the choice of computational tools applicable at a reasonable cost. An alternative approach using finite nanoflake models opens the doors to many more advanced and accurate electronic structure methods, while sacrificing the realism of representation. Locating the surface‐analyte complex is followed by an in‐depth in silico analysis of its energetic and electronic properties using, for example, energy decomposition schemes, as well as simulation of the signal, for example, a zero‐bias transmission spectra or a current–voltage curve, by means of the nonequilibrium Green's function method. These and other properties are examined in the context of a sensor's selectivity, sensitivity, and limit of detection with an aim to establish design principles for future devices. Herein, we analyze the advantages and limitations of diverse computational chemistry methods used at each of these steps in simulating graphene‐based electrochemical sensors. We present outstanding challenges toward predictive models and sketch possible solutions involving such contemporary techniques as multiscale simulations and high‐throughput screening.

Authors: Anna Piras, Christopher Ehlert, Ganna Gryn'ova

Date Published: 3rd Mar 2021

Publication Type: Journal

Asteroseismology of luminous red giants with Kepler – II. Dependence of mass-loss on pulsations and radiation

Abstract (Expand)

Mass-loss by red giants is an important process to understand the final stages of stellar evolution and the chemical enrichment of the interstellar medium. Mass-loss rates are thought to be controlled … by pulsation-enhanced dust-driven outflows. Here, we investigate the relationships between mass-loss, pulsations, and radiation, using 3213 luminous Kepler red giants and 13 5000 ASAS-SN semiregulars and Miras. Mass-loss rates are traced by infrared colours using 2MASS and Wide-field Infrared Survey Explorer(WISE) and by observed-to-model WISE fluxes, and are also estimated using dust mass-loss rates from literature assuming a typical gas-to-dust mass ratio of 400. To specify the pulsations, we extract the period and height of the highest peak in the power spectrum of oscillation. Absolute magnitudes are obtained from the 2MASS Ks band and the Gaia DR2 parallaxes. Our results follow. (i) Substantial mass-loss sets in at pulsation periods above ∼60 and ∼100 d, corresponding to Asymptotic-Giant-Branch stars at the base of the period-luminosity sequences C' and C. (ii) The mass-loss rate starts to rapidly increase in semiregulars for which the luminosity is just above the red-giant-branch tip and gradually plateaus to a level similar to that of Miras. (iii) The mass-loss rates in Miras do not depend on luminosity, consistent with pulsation-enhanced dust-driven winds. (iv) The accumulated mass-loss on the red giant branch consistent with asteroseismic predictions reduces the masses of red-clump stars by 6.3 per cent, less than the typical uncertainty on their asteroseismic masses. Thus mass-loss is currently not a limitation of stellar age estimates for galactic archaeology studies.

Authors: Jie Yu, Saskia Hekker, Timothy R Bedding, Dennis Stello, Daniel Huber, Laurent Gizon, Shourya Khanna, Shaolan Bi

Date Published: 1st Mar 2021

Publication Type: Journal

A flat torus theorem for convex co-compact actions of projective linear groups

Abstract

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Authors: Mitul Islam, Andrew Zimmer

Date Published: 1st Mar 2021

Publication Type: Journal

3D1D hydro-nucleosynthesis simulations. I. Advective-reactive post-processing method and its application to H ingestion into He-shell flash convection in rapidly accreting white dwarfs

Abstract

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Authors: David Stephens, Falk Herwig, Paul Woodward, Pavel Denissenkov, Robert Andrassy, Huaqing Mao

Date Published: 20th Feb 2021

Publication Type: Journal

Stable reliability diagrams for probabilistic classifiers

Abstract

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Authors: Timo Dimitriadis, Tilmann Gneiting, Alexander I. Jordan

Date Published: 17th Feb 2021

Publication Type: Journal

Coarse-Grained Simulation of Mechanical Properties of Single Microtubules With Micrometer Length.

Abstract (Expand)

Microtubules are one of the most important components in the cytoskeleton and play a vital role in maintaining the shape and function of cells. Because single microtubules are some micrometers long, … it is difficult to simulate such a large system using an all-atom model. In this work, we use the newly developed convolutional and K-means coarse-graining (CK-CG) method to establish an ultra-coarse-grained (UCG) model of a single microtubule, on the basis of the low electron microscopy density data of microtubules. We discuss the rationale of the micro-coarse-grained microtubule models of different resolutions and explore microtubule models up to 12-micron length. We use the devised microtubule model to quantify mechanical properties of microtubules of different lengths. Our model allows mesoscopic simulations of micrometer-level biomaterials and can be further used to study important biological processes related to microtubule function.

Authors: Jinyin Zha, Yuwei Zhang, Kelin Xia, Frauke Gräter, Fei Xia

Date Published: 15th Feb 2021

Publication Type: Journal

Evaluating epidemic forecasts in an interval format

Abstract

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Authors: Johannes Bracher, Evan L. Ray, Tilmann Gneiting, Nicholas G. Reich

Date Published: 12th Feb 2021

Publication Type: Journal

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