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A route to hierarchical assembly of colloidal diamond

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arXiv 2021年

作者： Zhou, Yuan Cersonsky, Rose K. Glotzer, Sharon C. Department of Chemical Engineering University of Michigan Ann ArborMI48109 United States Macromolecular Science and Engineering Program University of Michigan Ann ArborMI48109 United States Laboratory of Computational Science and Modelling STI Ècole Polytechnique Fèdèrale de Lausanne Lausanne1015 Switzerland Biointerfaces Institute University of Michigan Ann ArborMI48109 United States

Photonic crystals, appealing for their ability to control light, are constructed by periodic regions of different dielectric constants. Yet, the structural holy grail in photonic materials, diamond, remains challenging to synthesize at the colloidal length scale. Here we explore new ways to assemble diamond using modified gyrobifastigial (mGBF) nanoparticles, a shape that resembles two anti-aligned triangular prisms. We investigate the parameter space that leads to the self-assembly of diamond, and we compare the likelihood of defects in diamond self-assembled via mGBF vs. the nanoparticle shape that is the current focus for assembling diamond, the truncated tetrahedra. We introduce a potential route for realizing mGBF particles by dimerizing triangular prisms using attractive patches, and we report the impact of this superstructure on the photonic properties. Copyright © 2021, The Authors. All rights reserved.

关键词： Diamonds

Hypostatic jammed packings of frictionless nonspherical particles

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Physical Review E 2018年第1期97卷 012909-012909页

作者： Kyle VanderWerf Weiwei Jin Mark D. Shattuck Corey S. O'Hern Department of Physics Yale University New Haven Connecticut 06520 USA Department of Mechanics and Engineering Science Peking University Beijing 100871 China Department of Mechanical Engineering & Materials Science Yale University New Haven Connecticut 06520 USA Benjamin Levich Institute and Physics Department The City College of New York New York New York 10031 USA Department of Applied Physics Yale University New Haven Connecticut 06520 USA Graduate Program in Computational Biology and Bioinformatics Yale University New Haven Connecticut 06520 USA

We perform computational studies of static packings of a variety of nonspherical particles including circulo-lines, circulo-polygons, ellipses, asymmetric dimers, dumbbells, and others to determine which shapes form packings with fewer contacts than degrees of freedom (hypostatic packings) and which have equal numbers of contacts and degrees of freedom (isostatic packings), and to understand why hypostatic packings of nonspherical particles can be mechanically stable despite having fewer contacts than that predicted from naive constraint counting. To generate highly accurate force- and torque-balanced packings of circulo-lines and cir-polygons, we developed an interparticle potential that gives continuous forces and torques as a function of the particle coordinates. We show that the packing fraction and coordination number at jamming onset obey a masterlike form for all of the nonspherical particle packings we studied when plotted versus the particle asphericity A, which is proportional to the ratio of the squared perimeter to the area of the particle. Further, the eigenvalue spectra of the dynamical matrix for packings of different particle shapes collapse when plotted at the same A. For hypostatic packings of nonspherical particles, we verify that the number of “quartic” modes along which the potential energy increases as the fourth power of the perturbation amplitude matches the number of missing contacts relative to the isostatic value. We show that the fourth derivatives of the total potential energy in the directions of the quartic modes remain nonzero as the pressure of the packings is decreased to zero. In addition, we calculate the principal curvatures of the inequality constraints for each contact in circulo-line packings and identify specific types of contacts with inequality constraints that possess convex curvature. These contacts can constrain multiple degrees of freedom and allow hypostatic packings of nonspherical particles to be mechanically stable.

关键词： Granular materials Granular packing Jamming

Linkages of the 2022 Unprecedented Global Heatwave Events to Triple-Dip La Niña

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Linkages of the 2022 Unprecedented Global Heatwave Events to...

IEEE International Symposium on Geoscience and Remote Sensing (IGARSS)

作者： Sachi Perera Joshua B. Fisher Mohamed Allali Hesham El-Askary Computational and Data Sciences Graduate Program Schmid College of Science and Technology Chapman University Orange CA USA Earth Systems Science and Data Solution Lab Chapman University Orange CA USA Schmid College of Science and Technology Chapman University Orange CA USA Fowler School of Engineering Chapman University Orange CA USA Department of Environmental Sciences Faculty of Science Alexandria University Alexandria Egypt

ISBN: (数字)9798350360325

ISBN: (纸本)9798350360332

Heatwaves are influenced significantly by El Niño-Southern Oscillation (ENSO), which alters temperature and precipitation patterns throughout the world. Since 2020, we have witnessed a "triple dip" La Niña conditions persisting for three consecutive years resulting in severe weather and climate driven events globally. In this study, we identified the dominant frequency of Niño 3.4 Sea Surface Temperature (SST) signals and correlated them with regions experiencing unprecedented heat waves in 2022, namely, the Indian Ocean, the North Atlantic around England and Spain, and the Mediterranean Sea. The signal's power spectrum and its three highest power components are determined based on the signal's Singular Spectrum Analysis (SSA) for each region. Furthermore, the power spectrum coherence (PSC) of Niño 3.4 and other study regions is obtained to determine whether ENSO and heatwaves are linked. We find that Niño 3.4 and the Indian Ocean have the same dominant frequency for the highest power received, indicating ENSO's influence on the Indian heat wave. Additionally, we discovered that in March 2022, the Jet stream is essential in bringing warm Arctic waves southward, passing through Niño 3.4 and India. Furthermore, we found that no other region shared the dominant frequency of the Niño 3.4 region.

关键词： Heating systems Couplings Sea surface Precipitation Surface waves Indian Ocean Geoscience and remote sensing

Fast sequential clustering in riemannian manifolds for dynamic and time-series-annotated multilayer networks

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TechRxiv

TechRxiv 2020年

作者： Ye, Cong Slavakis, Konstantinos Nakuci, Johan Muldoon, Sarah F. Medaglia, John NY14260 United States State University of New York at Buffalo China The Neuroscience Program UB SUNY United States The Department of Mathematics and the Computational and Data-Enabled Science and Engineering Program UB SUNY United States The Department of Psychology Drexel University PA19104 United States The Perelman School of Medicine University of Pennsylvania PA19104 United States

This work exploits Riemannian manifolds to build a sequential-clustering framework able to address a wide variety of clustering tasks in dynamic multilayer (brain) networks via the information extracted from their nodal time-series. The discussion follows a bottom-up path, starting from feature extraction from time-series and reaching up to Riemannian manifolds (feature spaces) to address clustering tasks such as state clustering, community detection (a.k.a. network-topology identification), and subnetwork-sequence tracking. Kernel autoregressive-moving-average modeling and kernel (partial) correlations serve as case studies of generating features in the Riemannian manifolds of Grassmann and positive-(semi)definite matrices, respectively. Feature point-clouds form clusters which are viewed as submanifolds according to Riemannian multi-manifold modeling. A novel sequential-clustering scheme of Riemannian features is also established: feature points are first sampled in a non-random way to reveal the underlying geometric information, and, then, a fast sequential-clustering scheme is brought forth that takes advantage of Riemannian distances and the angular information of tangent spaces. By virtue of the landmark points and the sequential processing of the Riemannian features, the computational complexity of the framework is rendered free from the length of the available time-series data. The effectiveness and computational efficiency of the proposed framework are validated by extensive numerical tests against several state-of-the-art manifold-learning and brain-network-clustering schemes on synthetic as well as real functional-magnetic-resonance-imaging (fMRI) and electroencephalogram (EEG) data. © 2020, CC BY.

关键词： Time series

Periodicity Scoring of Time Series Encodes Dynamical Behavior of the Tumor Suppressor p53 ⁎ ⁎

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IFAC-PapersOnLine 2021年第9期54卷 488-495页

作者： Caroline Moosmüller Christopher J. Tralie Mahdi Kooshkbaghi Zehor Belkhatir Maryam Pouryahya José Reyes Joseph O. Deasy Allen R. Tannenbaum Ioannis G. Kevrekidis C. Moosmüller and C. Tralie contributed equally to this work Department of Mathematics University of California San Diego La Jolla CA 92093 USA Department of Medical Physics Memorial Sloan-Kettering Cancer Center NY USA Department of Chemical and Biomolecular Engineering Johns Hopkins University Baltimore MD 21218 USA Department of Mathematics and Computer Science Ursinus College Collegeville PA USA Program in Applied and Computational Mathematics Princeton University NJ USA School of Engineering and Sustainable Development De Montfort University Leicester UK Cancer Biology and Genetics Program and Computational and Systems Biology Program Memorial Sloan-Kettering Cancer Center New York NY 10065 USA and Department of Systems Biology Harvard Medical School Boston MA 02115 USA Departments of Computer Science and Applied Mathematics & Statistics Stony Brook University NY USA

In this paper we analyze the dynamical behavior of the tumor suppressor protein p53, an essential player in the cellular stress response, which prevents a cell from dividing if severe DNA damage is present. When this response system is malfunctioning, e.g. due to mutations in p53, uncontrolled cell proliferation may lead to the development of cancer. Understanding the behavior of p53 is thus crucial to prevent its failing. It has been shown in various experiments that periodicity of the p53 signal is one of the main descriptors of its dynamics, and that its pulsing behavior (regular vs. spontaneous) indicates the level and type of cellular stress. In the present work, we introduce an algorithm to score the local periodicity of a given time series (such as the p53 signal), which we call Detrended Autocorrelation Periodicity Scoring (DAPS). It applies pitch detection (via autocorrelation) on sliding windows of the entire time series to describe the overall periodicity by a distribution of localized pitch scores. We apply DAPS to the p53 time series obtained from single cell experiments and establish a correlation between the periodicity scoring of a cell’s p53 signal and the number of cell division events. In particular, we show that high periodicity scoring of p53 is correlated to a low number of cell divisions and vice versa. We show similar results with a more computationally intensive state-of-the-art periodicity scoring algorithm based on topology known as Sw1PerS. This correlation has two major implications: It demonstrates that periodicity scoring of the p53 signal is a good descriptor for cellular stress, and it connects the high variability of p53 periodicity observed in cell populations to the variability in the number of cell division events.

关键词： Systems biology cellular systems time series modeling bioinformatics computational biology

Data quality measures and data cleansing for research information systems

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arXiv 2019年

作者： Azeroual, Otmane Saake, Gunter Abuosba, Mohammad Berlin10117 Germany Otto-Von-Guericke University Magdeburg Department of Computer Science Institute for Technical and Business Information Systems Database Research Group P.O. Box 4120 Magdeburg39106 Germany University of Applied Sciences Htw Berlin Study Program Computational Science and Engineering Wilhelminenhofstrasse 75a Berlin12459 Germany

The collection, transfer and integration of research information into different research information systems can result in different data errors that can have a variety of negative effects on data quality. In order to detect errors at an early stage and treat them efficiently, it is necessary to determine the clean-up measures and the new techniques of data cleansing for quality improvement in research institutions. Thereby an adequate and reliable basis for decision-making using an RIS is provided, and confidence in a given dataset increased. In this paper, possible measures and the new techniques of data cleansing for improving and increasing the data quality in research information systems will be presented and how these are to be applied to the research information. Copyright © 2019, The Authors. All rights reserved.

关键词： Standardization

Connecting polymer collapse and the onset of jamming

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Physical Review E 2024年第3期109卷 034406-034406页

作者： Alex T. Grigas Aliza Fisher Mark D. Shattuck Corey S. O'Hern Graduate Program in Computational Biology and Bioinformatics Yale University New Haven Connecticut 06520 USA Integrated Graduate Program in Physical and Engineering Biology Yale University New Haven Connecticut 06520 USA Department of Mechanical Engineering and Materials Science Yale University New Haven Connecticut 06520 USA Benjamin Levich Institute and Physics Department The City College of New York New York New York 10031 USA Department of Physics Yale University New Haven Connecticut 06520 USA Department of Applied Physics Yale University New Haven Connecticut 06520 USA

Previous studies have shown that the interiors of proteins are densely packed, reaching packing fractions that are as large as those found for static packings of individual amino-acid-shaped particles. How can the interiors of proteins take on such high packing fractions given that amino acids are connected by peptide bonds and many amino acids are hydrophobic with attractive interactions? We investigate this question by comparing the structural and mechanical properties of collapsed attractive disk-shaped bead-spring polymers to those of three reference systems: static packings of repulsive disks, of attractive disks, and of repulsive disk-shaped bead-spring polymers. We show that the attractive systems quenched to temperatures below the glass transition T≪Tg and static packings of both repulsive disks and bead-spring polymers possess similar interior packing fractions. Previous studies have shown that static packings of repulsive disks are isostatic at jamming onset, i.e., the number of interparticle contacts Nc matches the number of degrees of freedom, which strongly influences their mechanical properties. We find that repulsive polymer packings are hypostatic at jamming onset (i.e., with fewer contacts than degrees of freedom) but are effectively isostatic when including stabilizing quartic modes, which give rise to quartic scaling of the potential energy with displacements along these modes. While attractive disk and polymer packings are often considered hyperstatic with excess contacts over the isostatic number, we identify a definition for interparticle contacts for which they can also be considered as effectively isostatic. As a result, we show that the mechanical properties (e.g., scaling of the potential energy with excess contact number and low-frequency contribution to the density of vibrational modes) of weakly attractive disk and polymer packings are similar to those of isostatic repulsive disk and polymer packings. Our results demonstrate that static

关键词： Jamming Polymer folding Protein folding Single polymer chains

Bayesian Parameter Inference for Partially Observed Diffusions using Multilevel Stochastic Runge-Kutta Methods

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arXiv 2023年

作者： Moral, Pierre Del Hu, Shulan Jasra, Ajay Ruzayqat, Hamza Wang, Xinyu Institut de Mathematiques de Bordeaux FR Bordeaux33405 France School of Mathematics and Statistics Wenlan School of Business China Applied Mathematics and Computational Science Program Computer Electrical and Mathematical Sciences and Engineering Division King Abdullah University of Science and Technology Thuwal23955-6900 Saudi Arabia Zhongnan University of Economics and Law CN China

We consider the problem of Bayesian estimation of static parameters associated to a partially and discretely observed diffusion process. We assume that the exact transition dynamics of the diffusion process are unavailable, even up-to an unbiased estimator and that one must time-discretize the diffusion process. In such scenarios it has been shown how one can introduce the multilevel Monte Carlo method to reduce the cost to compute posterior expected values of the parameters for a pre-specified mean square error (MSE);see [12]. These afore-mentioned methods rely on upon the Euler-Maruyama discretization scheme which is well-known in numerical analysis to have slow convergence properties. We adapt stochastic Runge-Kutta (SRK) methods for Bayesian parameter estimation of static parameters for diffusions. This can be implemented in high-dimensions of the diffusion and seemingly under-appreciated in the uncertainty quantification and statistics fields. For a class of diffusions and SRK methods, we consider the estimation of the posterior expectation of the parameters. We prove that to achieve a MSE of O(ϵ2), for ϵ > 0 given, the associated work is O(ϵ−2). Whilst the latter is achievable for the Milstein scheme, this method is often not applicable for diffusions in dimension larger than two. We also illustrate our methodology in several numerical examples. Copyright © 2023, The Authors. All rights reserved.

关键词： Diffusion

Modeling liquid water by climbing up Jacob’s ladder in density functional theory facilitated by using deep neural network potentials

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arXiv 2021年

作者： Zhang, Chunyi Tang, Fujie Chen, Mohan Zhang, Linfeng Qiu, Diana Y. Perdew, John P. Klein, Michael L. Wu, Xifan Department of Physics Temple University PhiladelphiaPA19122 United States HEDPS Center for Applied Physics and Technology College of Engineering Peking University Beijing100871 China Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States Department of Mechanical Engineering and Materials Science Yale University New HavenCT06520 United States Department of Chemistry Temple University PhiladelphiaPA19122 United States Institute for Computational Molecular Science Temple University PhiladelphiaPA19122 United States

Within the framework of Kohn-Sham density functional theory (DFT), the ability to provide good predictions of water properties by employing a strongly constrained and appropriately normed (SCAN) functional has been extensively demonstrated in recent years. Here, we further advance the modeling of water by building a more accurate model on the fourth rung of Jacob’s ladder with the hybrid functional, SCAN0. In particular, we carry out both classical and Feynman path-integral molecular dynamics calculations of water with the SCAN0 functional and the isobaric-isothermal ensemble. In order to generate the equilibrated structure of water, a deep neural network potential is trained from the atomic potential energy surface based on ab initio data obtained from SCAN0 DFT calculations. For the electronic properties of water, a separate deep neural network potential is trained using the Deep Wannier method based on the maximally localized Wannier functions of the equilibrated trajectory at the SCAN0 level. The structural, dynamic, and electric properties of water were analyzed. The hydrogen-bond structures, density, infrared spectra, diffusion coefficients, and dielectric constants of water, in the electronic ground state, are computed using a large simulation box and long simulation time. For the properties involving electronic excitations, we apply the GW approximation within many-body perturbation theory to calculate the quasiparticle density of states and bandgap of water. Compared to the SCAN functional, mixing exact exchange mitigates the self-interaction error in the meta-generalized-gradient approximation and further softens liquid water towards the experimental direction. For most of the water properties, the SCAN0 functional shows a systematic improvement over the SCAN functional. © 2021, CC BY.

关键词： Deep neural networks