Glimpses of Space-Time Beyond the Singularities Using SupercomputersA fundamental problem of Einstein's theory of classical general relativity is the existence of singularities such as the big bang. All known laws of physics end at these boundaries of classical…Parampreet Singh·Sep 5, 2018SaveLearn
A combined approach of Lattice Boltzmann Method and Maxwell-Stefan equation for modeling multi-component diffusion in solid oxide fuel cellLattice Boltzmann models provide better understanding with mesoscopic eyesight on multi-component diffusion than macroscopic models. Based on the kinetic theory and starting from the He-Luo model,…Ju'an Huang, Cheng Bao, Zeyi Jiang et al.·Sep 5, 2018SaveLearn
A simple approximation for the distribution of ions between charged plates in the weak coupling regimeThe solution of the Poisson--Boltzmann equation for counterions confined between two charged plates is known analytically up to a constant, namely, the ion density in the middle of the channel. This…Andrei Bazarenko, Marcello Sega·Sep 5, 2018SaveLearn
Thermal convection in the van der Waals fluidIn this work, the van der Waals fluid model, a diffuse-interface model for liquid-vapor two-phase flows, is numerically investigated. The thermodynamic properties of the van der Waals fluid are first…Ju Liu·Sep 4, 2018SaveLearn
SchNetPack: A Deep Learning Toolbox For Atomistic SystemsSchNetPack is a toolbox for the development and application of deep neural networks to the prediction of potential energy surfaces and other quantum-chemical properties of molecules and materials. It…K. T. Schütt, P. Kessel, M. Gastegger et al.·Sep 4, 2018SaveLearn
Using SIMD and SIMT vectorization to evaluate sparse chemical kinetic Jacobian matrices and thermochemical source termsAccurately predicting key combustion phenomena in reactive-flow simulations, e.g., lean blow-out, extinction/ignition limits and pollutant formation, necessitates the use of detailed chemical…Nicholas J. Curtis, Kyle E. Niemeyer, Chih-Jen Sung·Sep 4, 2018SaveLearn
Acceleration of the Boundary Element Method for arbitrary shapes with the Fast Fourier TransformationThis work illustrates the possibility to apply the Fast Fourier Transformation to obtain the integrals of the Boundary Element Method (BEM) on arbitrary shapes. The procedure is inspired by the…Justus Benad·Sep 4, 2018SaveLearn
Hydrodynamic interactions in polar liquid crystals on evolving surfacesWe consider the derivation and numerical solution of the flow of passive and active polar liquid crystals, whose molecular orientation is subjected to a tangential anchoring on an evolving curved…Ingo Nitschke, Sebastian Reuther, Axel Voigt·Sep 3, 2018SaveLearn
Metadynamics with Discriminants: a Tool for Understanding ChemistryWe introduce an extension of a recently published methodMendels2018 to obtain low-dimensional collective variables for studying multiple states free energy processes in chemical reactions. The…GiovanniMaria Piccini, Dan Mendels, Michele Parrinello·Sep 3, 2018SaveLearn
OptFROG - Analytic signal spectrograms with optimized time-frequency resolutionA Python package for the calculation of spectrograms with optimized time and frequency resolution for application in the analysis of numerical simulations on ultrashort pulse propagation is…O. Melchert, B. Roth, U. Morgner et al.·Sep 2, 2018SaveLearn
Computation of Electromagnetic Fields Scattered From Objects With Uncertain Shapes Using Multilevel Monte Carlo MethodComputational tools for characterizing electromagnetic scattering from objects with uncertain shapes are needed in various applications ranging from remote sensing at microwave frequencies to Raman…Alexander Litvinenko, Abdulkadir C. Yucel, Hakan Bagci et al.·Sep 2, 2018SaveLearn
Machine learning models of plastic flow based on representation theoryWe use machine learning (ML) to infer stress and plastic flow rules using data from repre- sentative polycrystalline simulations. In particular, we use so-called deep (multilayer) neural networks…Reese E. Jones, Jeremy A. Templeton, Clay M. Sanders et al.·Sep 1, 2018SaveLearn
Extending the Particle ESBGK Method to Diatomic Molecules including Quantized Vibrational EnergiesThe particle-based ellipsoidal statistical Bhatnagar-Gross-Krook (ESBGK) model is extended to diatomic molecules and compared with the Direct Simulation Monte Carlo (DSMC) method. For this an…Marcel Pfeiffer·Sep 1, 2018SaveLearn
A robust incompressible Navier-Stokes solver for high density ratio multiphase flowsThis paper presents a robust, adaptive numerical scheme for simulating high density ratio and high shear multiphase flows on locally refined Cartesian grids that adapt to the evolving interfaces and…Nishant Nangia, Boyce E. Griffith, Neelesh A. Patankar et al.·Aug 31, 2018SaveLearn
BDSIM: An Accelerator Tracking Code with Particle-Matter InteractionsBeam Delivery Simulation (BDSIM) is a program that simulates the passage of particles in a particle accelerator. It uses a suite of standard high energy physics codes (Geant4, ROOT and CLHEP) to…Laurence Nevay, Jochem Snuverink, Andrey Abramov et al.·Aug 31, 2018SaveLearn
Towards Exascale Simulations of the ICM Dynamo with WENO-WombatIn galaxy clusters, modern radio interferometers observe non-thermal radio sources with unprecedented spatial and spectral resolution. For the first time, the new data allows to infer the structure…J. Donnert, H. Jang, P. Mendygral et al.·Aug 31, 2018SaveLearn
Ensemble-based Topological Entropy Calculation (E-tec)Topological entropy measures the number of distinguishable orbits in a dynamical system, thereby quantifying the complexity of chaotic dynamics. One approach to computing topological entropy in a…Eric Roberts, Suzanne Sindi, Spencer Smith et al.·Aug 30, 2018SaveLearn
Abelian-Higgs Cosmic String Evolution with CUDATopological defects form at cosmological phase transitions by the Kibble mechanism, with cosmic strings and superstrings having the most interesting phenomenology. A rigorous analysis of their…J. R. C. C. C. Correia, C. J. A. P. Martins·Aug 30, 2018SaveLearn
Simulation of Heterogeneous Atom Probe Tip Shapes Evolution during Field Evaporation Using a Level Set Method and Different Evaporation ModelsIn atom probe tomography (APT), accurate reconstruction of the spatial positions of field evaporated ions from measured detector patterns depends upon a correct understanding of the dynamic tip shape…Zhijie Xu, Dongsheng Li, Wei Xu et al.·Aug 30, 2018SaveLearn
Si-doped Defect in Monolayer Graphene: Magnetic QuantizationWe explore the rich and unique magnetic quantization of Si-doped graphene defect systems with various concentrations and configurations using the generalized tight-binding model. This model takes…P. H. Shih, T. N. Do, B. L. Huang et al.·Aug 30, 2018SaveLearn
High-Performance Multi-Mode Ptychography Reconstruction on Distributed GPUsPtychography is an emerging imaging technique that is able to provide wavelength-limited spatial resolution from specimen with extended lateral dimensions. As a scanning microscopy method, a typical…Zhihua Dong, Yao-Lung L. Fang, Xiaojing Huang et al.·Aug 30, 2018SaveLearn
Flow rate measurement in stacks with cyclonic flow-Error estimations using CFD modellingTwo methods of flow measurement in stacks are investigated to determine their errors in presence of cyclonic flow. One method, based on velocity measurements with a Pitot tube in a grid of points, is…J. Gersl, S. Knotek, Z. Belligoli et al.·Aug 30, 2018SaveLearn
Driving carbon nanotube to rotate by diamond wedges at room temperatureA rotary nanomotor made of carbon nanostructures is introduced here. Through a rotationally symmetrical layout of diamond wedges (or needles) outside of a carbon nanotube and with the [100] direction…Jiao Shi, Aiqin Wang, Kun Cai·Aug 29, 2018SaveLearn
Resistive and multi-fluid RMHD on graphics processing unitsIn this work we present a proof of concept of CUDA-capable, resistive, multi-fluid models of relativistic magnetohydrodynamics (RMHD). Resistive and multi-fluid codes for simulating models of RMHD…Alex James Wright, Ian Hawke·Aug 29, 2018SaveLearn
Policy Guided Monte Carlo: Reinforcement Learning Markov Chain DynamicsWe introduce Policy Guided Monte Carlo (PGMC), a computational framework using reinforcement learning to improve Markov chain Monte Carlo (MCMC) sampling. The methodology is generally…Troels Arnfred Bojesen·Aug 28, 2018SaveLearn