Microscopic reweighting for non-equilibrium steady states dynamicsComputer simulations generate trajectories at a single, well-defined thermodynamic state point. Statistical reweighting offers the means to reweight static and dynamical properties to different…Marius Bause, Timon Wittenstein, Kurt Kremer et al.·Jul 19, 2019SaveLearn
Semi-Lagrangian Vlasov simulation on GPUsIn this paper, our goal is to efficiently solve the Vlasov equation on GPUs. A semi-Lagrangian discontinuous Galerkin scheme is used for the discretization. Such kinetic computations are extremely…Lukas Einkemmer·Jul 18, 2019SaveLearn
Investigations and Improvement of Robustness of Reduced-Order Models of Reacting FlowThe impact of chemical reactions on the robustness and accuracy of projection-based Reduced-Order Models (ROMs) of fluid flows is investigated. Both Galerkin and Least-Squares Petrov Galerkin ROMs…Cheng Huang, Karthik Duraisamy, Charles L. Merkle·Jul 18, 2019SaveLearn
Asymptotic Approximant for the Falkner-Skan Boundary-Layer equationWe demonstrate that the asymptotic approximant applied to the Blasius boundary layer flow over a flat plat (Barlow et al., 2017 Q. J. Mech. Appl. Math., 70(1): 21-48) yields accurate analytic…Elizabeth R. Belden, Zachary A. Dickman, Steven J. Weinstein et al.·Jul 17, 2019SaveLearn
Planar Jet Stripping of Liquid Coatings: Numerical StudiesIn this paper, we present a detailed example of numerical study of flm formation in the context of metal coating. Subsequently we simulate wiping of the film by a planar jet. The simulations have…Wojciech Aniszewski, Stéphane Zaleski, Stéphane Popinet et al.·Jul 17, 2019SaveLearn
Molecular Flow Monte CarloIn this paper, we suggest a novel sampling method for Monte Carlo molecular simulations. In order to perform efficient sampling of molecular systems, it is advantageous to avoid extremely high energy…Katsuhiro Endo, Daisuke Yuhara, Kenji Yasuoka·Jul 17, 2019SaveLearn
General relativistic resistive magnetohydrodynamics with robust primitive variable recovery for accretion disk simulationsRecent advances in black hole astrophysics, particularly the first visual evidence of a supermassive black hole at the center of the galaxy M87 by the Event Horizon Telescope (EHT), and the detection…Bart Ripperda, Fabio Bacchini, Oliver Porth et al.·Jul 16, 2019SaveLearn
Conserved discrete unified gas-kinetic scheme with unstructured discrete velocity spaceDiscrete unified gas-kinetic scheme (DUGKS) is a multi-scale numerical method for flows from continuum limit to free molecular limit, and is especially suitable for the simulation of multi-scale…Jianfeng Chen, Sha Liu, Yong Wang et al.·Jul 13, 2019SaveLearn
Extracting Interpretable Physical Parameters from Spatiotemporal Systems using Unsupervised LearningExperimental data is often affected by uncontrolled variables that make analysis and interpretation difficult. For spatiotemporal systems, this problem is further exacerbated by their intricate…Peter Y. Lu, Samuel Kim, Marin Soljačić·Jul 13, 2019SaveLearn
Novel Remapping Approach for HR-EBSD based on Demons RegistrationIn this study, the possibility of utilizing a computer vision algorithm, i.e., demons registration, to accurately remap electron backscatter diffraction patterns for high resolution electron…Chaoyi Zhu, Kevin Kaufmann, Kenneth Vecchio·Jul 13, 2019SaveLearn
Data-driven materials science: status, challenges and perspectivesData-driven science is heralded as a new paradigm in materials science. In this field, data is the new resource, and knowledge is extracted from materials data sets that are too big or complex for…Lauri Himanen, Amber Geurts, Adam S. Foster et al.·Jul 12, 2019SaveLearn
A cure for instabilities due to advection-dominance in POD solution to advection-diffusion-reaction equationsIn this paper, we propose to improve the stabilized POD-ROM introduced by S. Rubino in [37] to deal with the numerical simulation of advection-dominated advection-diffusion-reaction equations. In…Mejdi Azaïez, Tomás Chacón Rebollo, Samuele Rubino·Jul 12, 2019SaveLearn
A supervised neural network for drag prediction of arbitrary 2D shapes in low Reynolds number flowsDespite the significant breakthrough of neural networks in the last few years, their spreading in the field of computational fluid dynamics is very recent, and many applications remain to explore. In…Jonathan Viquerat, Elie Hachem·Jul 11, 2019SaveLearn
Splitting methods for Fourier spectral discretizations of the strongly magnetized Vlasov-Poisson and the Vlasov-Maxwell systemFourier spectral discretizations belong to the most straightforward methods for solving the unmagnetized Vlasov--Poisson system in low dimensions. In this article, this highly accurate approach is…Jakob Ameres·Jul 11, 2019SaveLearn
Physically-inspired computational tools for sharp detection of material inhomogeneities in magnetic imagingDetection of material inhomogeneities is an important task in magnetic imaging and plays a significant role in understanding physical processes. For example, in spintronics, the sample heterogeneity…Illia Horenko, Davi Rodrigues, Terence O'Kane et al.·Jul 10, 2019SaveLearn
A deep learning enabler for non-intrusive reduced order modeling of fluid flowsIn this paper, we introduce a modular deep neural network (DNN) framework for data-driven reduced order modeling of dynamical systems relevant to fluid flows. We propose various deep neural network…S. Pawar, S. M. Rahman, H. Vaddireddy et al.·Jul 10, 2019SaveLearn
Lattice Boltzmann Electrokinetics simulation of nanocapacitorsWe propose a method to model metallic surfaces in Lattice Boltzmann Electrokinetics simulations (LBE), a lattice-based algorithm rooted in kinetic theory which captures the coupled solvent and ion…Adelchi J. Asta, Ivan Palaia, Emmanuel Trizac et al.·Jul 10, 2019SaveLearn
A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: improving reproducibility and reducing the trial-wave-function biasFixed node diffusion quantum Monte Carlo (FN-DMC) is an increasingly used computational approach for investigating the electronic structure of molecules, solids, and surfaces with controllable…Andrea Zen, Jan Gerit Brandenburg, Angelos Michaelides et al.·Jul 9, 2019SaveLearn
An improved non-reflecting outlet boundary condition for weakly-compressible SPHImplementation of an outlet boundary condition is challenging in the context of the weakly-compressible Smoothed Particle Hydrodynamics method. We perform a systematic numerical study of several of…Pawan Negi, Prabhu Ramachandran, Asmelash Haftu·Jul 9, 2019SaveLearn
Uniformly Accurate Machine Learning Based Hydrodynamic Models for Kinetic EquationsA new framework is introduced for constructing interpretable and truly reliable reduced models for multiscale problems in situations without scale separation. Hydrodynamic approximation to the…Jiequn Han, Chao Ma, Zheng Ma et al.·Jul 9, 2019SaveLearn
Towards Accurate Modeling of the Multidimensional Magnetic Particle Imaging PhysicsThe image reconstruction problem of the tomographic imaging technique magnetic particle imaging (MPI) requires the solution of a linear inverse problem. One prerequisite for this task is that the…Tobias Kluth, Patryk Szwargulski, Tobias Knopp·Jul 9, 2019SaveLearn
Using data-reduction techniques to analyse biomolecular trajectoriesThis chapter discusses the way in which dimensionality reduction algorithms such as diffusion maps and sketch-map can be used to analyze molecular dynamics trajectories. The first part discusses how…Gareth A. Tribello, Piero Gasparotto·Jul 9, 2019SaveLearn
Effects of setting the temperatures in the parallel tempering Monte Carlo algorithmParallel tempering Monte Carlo has proven to be an efficient method in optimization and sampling applications. Having an optimized temperature set enhances the efficiency of the algorithm through…Ignacio Rozada, Maliheh Aramon, Jonathan Machta et al.·Jul 8, 2019SaveLearn
Mixed finite elements for convection-coupled phase-change in enthalpy form: Open software verified and applied to 2D benchmarksMelting and solidification processes are often affected by natural convection of the liquid, posing a multi-physics problem involving fluid flow, convective and diffusive heat transfer, and…Alexander Gary Zimmerman, Julia Kowalski·Jul 8, 2019SaveLearn
A simple neural network implementation of generalized solvation free energy for assessment of protein structural modelsRapid and accurate assessment of protein structural models is essential for protein structure prediction and design. Great progress has been made in this regard, especially by recent development of…Shiyang Long, Pu Tian·Jul 8, 2019SaveLearn