Comparison and Application of non-Conforming Mesh Models for Flow in Fractured Porous Media using dual Lagrange multipliersGeological settings with reservoir characteristics include fractures with different material and geometrical properties. Hence, numerical simulations in applied geophysics demands for computational…Patrick Zulian, Philipp Schädle, Liudmila Karagyaur et al.·Aug 14, 2020SaveLearn
Fitting continuum wavefunctions with complex Gaussians: Computation of ionization cross sectionsWe implement a full nonlinear optimization method to fit continuum states with complex Gaussians. The application to a set of regular scattering Coulomb functions allows us to validate the numerical…Abdallah Ammar, Arnaud Leclerc, Lorenzo Ugo Ancarani·Aug 14, 2020SaveLearn
Calibration of projection-based reduced-order models for unsteady compressible flowsAn analysis of calibration for reduced-order models (ROMs) is presented in this work. The Galerkin and least-squares Petrov-Galerkin (LSPG) methods are tested on compressible flows involving a…Victor Zucatti, William R. Wolf, Michel Bergmann·Aug 13, 2020SaveLearn
A community-powered search of machine learning strategy space to find NMR property prediction modelsThe rise of machine learning (ML) has created an explosion in the potential strategies for using data to make scientific predictions. For physical scientists wishing to apply ML strategies to a…Lars A. Bratholm, Will Gerrard, Brandon Anderson et al.·Aug 13, 2020SaveLearn
Prediction of magnetization dynamics in a reduced dimensional feature space setting utilizing a low-rank kernel methodWe establish a machine learning model for the prediction of the magnetization dynamics as function of the external field described by the Landau-Lifschitz-Gilbert equation, the partial differential…Lukas Exl, Norbert J. Mauser, Sebastian Schaffer et al.·Aug 13, 2020SaveLearn
Reproducible Validation and Replication Studies in Nanoscale PhysicsCredibility building activities in computational research include verification and validation, reproducibility and replication, and uncertainty quantification. Though orthogonal to each other, they…Natalia C. Clementi, Lorena A. Barba·Aug 12, 2020SaveLearn
Overcoming the numerical sign problem in the Wigner dynamics via adaptive particle annihilationThe infamous numerical sign problem poses a fundamental obstacle to particle-based stochastic Wigner simulations in high dimensional phase space. Although the existing particle annihilation via…Yunfeng Xiong, Sihong Shao·Aug 12, 2020SaveLearn
QBMMlib: A library of quadrature-based moment methodsQBMMlib is an open source Mathematica package of quadrature-based moment methods and their algorithms. Such methods are commonly used to solve fully-coupled disperse flow and combustion problems,…Spencer H. Bryngelson, Tim Colonius, Rodney O. Fox·Aug 12, 2020SaveLearn
Physics-Informed Extreme Theory of Functional Connections Applied to Data-Driven Parameters Discovery of Epidemiological Compartmental ModelsIn this work we apply a novel, accurate, fast, and robust physics-informed neural network framework for data-driven parameters discovery of problems modeled via parametric ordinary differential…Enrico Schiassi, Andrea D'Ambrosio, Mario De Florio et al.·Aug 12, 2020SaveLearn
Unidirectional Oriented Water Wire in Short NanotubeThe orientation of water molecules is the key factor for the fast transport of water in small nanotubes. It has been accepted that the bidirectional water burst in short nanotubes can be transformed…Le Jin, Depeng Zhang, Yu Zhu et al.·Aug 12, 2020SaveLearn
Analytical Approach to Phonon Calculations in the SCC-DFTB FrameworkDetailed derivation of the analytical, reciprocal-space approach of Hessian calculation within the self-consistent-charge density functional based tight-binding framework (SCC-DFTB) is presented.…Vladimir Bacic, Thomas Heine, Agnieszka Kuc·Aug 11, 2020SaveLearn
Interface learning in fluid dynamics: statistical inference of closures within micro-macro coupling modelsMany complex multiphysics systems in fluid dynamics involve using solvers with varied levels of approximations in different regions of the computational domain to resolve multiple spatiotemporal…Suraj Pawar, Shady E. Ahmed, Omer San·Aug 11, 2020SaveLearn
Uncertainty Quantification of Locally Nonlinear Dynamical Systems using Neural NetworksModels are often given in terms of differential equations to represent physical systems. In the presence of uncertainty, accurate prediction of the behavior of these systems using the models requires…Subhayan De·Aug 11, 2020SaveLearn
Characterizing viscoelastic materials via ensemble-based data assimilation of bubble collapse observationsViscoelastic material properties at high strain rates are needed to model many biological and medical systems. Bubble cavitation can induce such strain rates, and the resulting bubble dynamics are…Jean-Sebastien Spratt, Mauro Rodriguez, Kevin Schmidmayer et al.·Aug 10, 2020SaveLearn
Multi-level Delumping Strategy for Thermal Enhanced Oil Recovery Simulations at Low PressureWe present a multi-level delumping method suitable for thermal enhanced oil recovery processes, for which hydrocarbon components are vaporized under high temperatures, move downstream in the gas…Matthias A. Cremon, Margot G. Gerritsen·Aug 10, 2020SaveLearn
Comparison of Split-Step and Hamiltonian Integration Methods for Simulation of the Nonlinear Schr\"odinger EquationWe provide a systematic comparison of two numerical methods to solve the widely used nonlinear Schr\"odinger equation. The first one is the standard second order split-step (SS2) method based on…Anastassiya Semenova, Sergey A. Dyachenko, Alexander O. Korotkevich et al.·Aug 10, 2020SaveLearn
A new numerical scheme for simulating non-gaussian and non-stationary stochastic processesThis paper presents a new numerical scheme for simulating stochastic processes specified by their marginal distribution functions and covariance functions. Stochastic samples are firstly generated to…Zhibao Zheng·Aug 10, 2020SaveLearn
Optimal Bayesian experimental design for subsurface flow problemsOptimal Bayesian design techniques provide an estimate for the best parameters of an experiment in order to maximize the value of measurements prior to the actual collection of data. In other words,…Alexander Tarakanov, Ahmed H. Elsheikh·Aug 10, 2020SaveLearn
Representative elementary volume via averaged scalar Minkowski functionalsRepresentative Elementary Volume (REV) at which the material properties do not vary with change in volume is an important quantity for making measurements or simulations which represent the whole. We…M. V. Andreeva, A. V. Kalyuzhnyuk, V. V. Krutko et al.·Aug 9, 2020SaveLearn
A Suite of Reduced-Order Models of a Single-Layer Lithium-ion Pouch CellFor many practical applications, fully coupled three-dimensional models describing the behaviour of lithium-ion pouch cells are too computationally expensive. However, owing to the small aspect ratio…Scott G. Marquis, Robert Timms, Valentin Sulzer et al.·Aug 9, 2020SaveLearn
High-Order Multiderivative IMEX SchemesRecently, a 4th-order asymptotic preserving multiderivative implicit-explicit (IMEX) scheme was developed (Schütz and Seal 2020, arXiv:2001.08268). This scheme is based on a 4th-order Hermite…Alexander J. Dittmann·Aug 7, 2020SaveLearn
A Decoupled Scheme to Solve the Mass and Momentum Conservation Equations of the Improved Darcy-Brinkman-Forchheimer Framework in Matrix AcidizationMatrix acidization simulation is a challenging task in the study of flows in porous media, due to the changing porosity in the procedure. The improved DBF framework is one model to do this…Yuanqing Wu, Jisheng Kou, Yu-Shu Wu et al.·Aug 7, 2020SaveLearn
Tackling the challenge of a huge materials science search space with quantum-inspired annealingEfficient screening of chemicals is essential for exploring new materials. However, the search space is astronomically large, making calculations with conventional computers infeasible. For example,…Kan Hatakeyama-Sato, Takahiro Kashikawa, Koichi Kimura et al.·Aug 7, 2020SaveLearn
Construction of a minimum energy path for the VT flash model by an exponential time differencing scheme with the string methodPhase equilibrium calculation, also known as flash calculation, plays significant roles in various aspects of petroleum and chemical industries. Since Michelsen proposed his milestone studies in…Yuze Zhang, Yiteng Li, Lei Zhang et al.·Aug 7, 2020SaveLearn
Numerical benchmark of transient pressure-driven metallic melt flowsFluid dynamics simulations of melting and crater formation at the surface of a copper cathode exposed to high plasma heat fluxes and pressure gradients are presented. The predicted deformations of…L. Vignitchouk, A. Khodak, S. Ratynskaia et al.·Aug 7, 2020SaveLearn