Robust Technique for Representative Volume Element Identification in Noisy Microtomography Images of Porous Materials Based on Pores Morphology and Their Spatial DistributionMicrotomography is a powerful method of materials investigation. It enables to obtain physical properties of porous media non-destructively that is useful in studies. One of the application ways is a…Maxim Grigoriev, Anvar Khafizov, Vladislav Kokhan et al.·Jul 6, 2020SaveLearn
Scalable Gaussian Processes for Predicting the Properties of Inorganic Glasses with Large DatasetsGaussian process regression (GPR) is a useful technique to predict composition--property relationships in glasses as the method inherently provides the standard deviation of the predictions. However,…Suresh Bishnoi, R. Ravinder, Hargun Singh et al.·Jul 6, 2020SaveLearn
Efficient inversion strategies for estimating optical properties with Monte Carlo radiative transport modelsIndirect imaging problems in biomedical optics generally require repeated evaluation of forward models of radiative transport, for which Monte Carlo is accurate yet computationally costly. We develop…Callum M. Macdonald, Simon Arridge, Samuel Powell·Jul 6, 2020SaveLearn
Matrix riccati equation solution of the 1d radiative transfer equationIn recent years, the first author has developed three successful numerical methods to solve the 1D radiative transport equation yielding highly precise benchmarks. The second author has shown a keen…Barry D. Ganapol, Japan Patel·Jul 5, 2020SaveLearn
Simultaneous density-velocity inversion by extended Gel'fand-Levitan-Marchenko solution in layered acoustic media for oblique incidenceOriginal GLM (Gel'fand-Levitan-Marchenko) theory is for scattering potential recovery of Schrödinger equation. In this paper, we formulate the GLM impedance solution of oblique incidence for…Ru-Shan Wu, Huijing He·Jul 5, 2020SaveLearn
Solution of the Monoenergetic Neutron Transport Equation in a Half SpaceThe analytical solution of neutron transport equation has fascinated mathematicians and physicists alike since the Milne half-space problem was introduce in 1921 [1]. Numerous numerical solutions…Barry Ganapol·Jul 5, 2020SaveLearn
Minimal Modification to Nosé-Hoover Barostat Enables Correct NPT SamplingThe Nosé-Hoover dynamics for isothermal-isobaric (NPT) computer simulations do not generate the appropriate partition function for ergodic systems. The present paper points out that this can be…Somajit Dey·Jul 3, 2020SaveLearn
Hamiltonian and Alias-Free Hybrid Particle-Field Molecular DynamicsHybrid particle-field molecular dynamics combines standard molecular potentials with density-field models into a computationally efficient methodology that is well-adapted for the study of mesoscale…Sigbjørn Løland Bore, Michele Cascella·Jul 3, 2020SaveLearn
Disordered Crystals from First Principles II: Transport CoefficientsThis is the second part of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures, aiming at a predictive first-principles platform…Thomas D. Kühne, Julian Heske, Emil Prodan·Jul 2, 2020SaveLearn
Neural Network Statistical MechanicsWe propose a general framework to extract microscopic interactions from raw configurations with deep neural networks. The approach replaces the modeling Hamiltonian by the neural networks, in which…Lingxiao Wang, Yin Jiang, Kai Zhou·Jul 2, 2020SaveLearn
Molecular Latent Space SimulatorsSmall integration time steps limit molecular dynamics (MD) simulations to millisecond time scales. Markov state models (MSMs) and equation-free approaches learn low-dimensional kinetic models from MD…Hythem Sidky, Wei Chen, Andrew L. Ferguson·Jul 1, 2020SaveLearn
Enhancing NEMD with automatic shear rate sampling to model viscosity and correction of systematic errors in modelling density: Application to linear and light branched alkanesWe perform molecular dynamics simulations to model density as a function of temperature for 74 alkanes with 5 to 10 carbon atoms and non-equilibrium molecular dynamics simulations in the NVT ensemble…Pavao Santak, Gareth Conduit·Jul 1, 2020SaveLearn
Decomposition and embedding in the stochastic GW self-energyWe present two new developments for computing excited state energies within the GW approximation. First, calculations of the Green's function and the screened Coulomb interaction are decomposed…Mariya Romanova, Vojtěch Vlček·Jun 30, 2020SaveLearn
Solver-in-the-Loop: Learning from Differentiable Physics to Interact with Iterative PDE-SolversFinding accurate solutions to partial differential equations (PDEs) is a crucial task in all scientific and engineering disciplines. It has recently been shown that machine learning methods can…Kiwon Um, Robert Brand, Yun et al.·Jun 30, 2020SaveLearn
A new algorithm for electrostatic interactions in Monte Carlo simulations of charged particlesTo minimise systematic errors in Monte Carlo simulations of charged particles, long range electrostatic interactions have to be calculated accurately and efficiently. Standard approaches, such as…William Robert Saunders, James Grant, Eike Hermann Müller·Jun 30, 2020SaveLearn
Accelerating Atomistic Simulations with Piecewise Machine Learned Ab Initio Potentials at Classical Force Field-like CostMachine learning methods have nowadays become easy-to-use tools for constructing high-dimensional interatomic potentials with ab initio accuracy. Although machine learned interatomic potentials are…Yaolong Zhang, Ce Hu, Bin Jiang·Jun 30, 2020SaveLearn
An enhanced finite difference time domain method for two dimensional Maxwell's equationsAn efficient finite-difference time-domain (FDTD) algorithm is built to solve the transverse electric 2D Maxwell's equations with inhomogeneous dielectric media where the electric fields are…Timothy Meagher, Bin Jiang, Peng Jiang·Jun 29, 2020SaveLearn
An experimentally validated neural-network potential energy surface for H atoms on free-standing graphene in full dimensionalityWe present a first principles-quality potential energy surface (PES) describing the inter-atomic forces for hydrogen atoms interacting with free-standing graphene. The PES is a high-dimensional…Sebastian Wille, Hongyan Jiang, Oliver Bünermann et al.·Jun 29, 2020SaveLearn
Improved phase-field models of melting and dissolution in multi-component flowsWe develop and analyse the first second-order phase-field model to combine melting and dissolution in multi-component flows. This provides a simple and accurate way to simulate challenging…Eric W. Hester, Louis-Alexandre Couston, Benjamin Favier et al.·Jun 29, 2020SaveLearn
Generalized semi-analytical solution for coupled multispecies advection-dispersion equations in multilayer porous mediaMultispecies contaminant transport in the Earth's subsurface is commonly modelled using advection-dispersion equations coupled via first-order reactions. Analytical and semi-analytical solutions for…Elliot J. Carr·Jun 29, 2020SaveLearn
Improving neural network predictions of material properties with limited data using transfer learningWe develop new transfer learning algorithms to accelerate prediction of material properties from ab initio simulations based on density functional theory (DFT). Transfer learning has been…Schuyler Krawczuk, Daniele Venturi·Jun 29, 2020SaveLearn
Sensitivity of stellar physics to the equation of stateThe formation and evolution of stars depends on various physical aspects of stellar matter, including the equation of state (EOS) and transport properties. Although often dismissed as `ideal…D. C. Swift, T. Lockard, M. Bethkenhagen et al.·Jun 29, 2020SaveLearn
A multi-component discrete Boltzmann model for nonequilibrium reactive flowsWe propose a multi-component discrete Boltzmann model (DBM) for premixed, nonpremixed, or partially premixed nonequilibrium reactive flows. This model is suitable for both subsonic and supersonic…Chuandong Lin, Kai Hong Luo, Linlin Fei et al.·Jun 29, 2020SaveLearn
GPU-Accelerated Discontinuous Galerkin Methods: 30x Speedup on 345 Billion UnknownsA discontinuous Galerkin method for the discretization of the compressible Euler equations, the governing equations of inviscid fluid dynamics, on Cartesian meshes is developed for use of Graphical…Andrew C. Kirby, Dimitri J. Mavriplis·Jun 28, 2020SaveLearn
Comparison of ablators for the polar direct drive exploding pusher platformWe examine the performance of pure boron, boron carbide, high density carbon, and boron nitride ablators in the polar direct drive exploding pusher (PDXP) platform. The platform uses the polar direct…Heather D. Whitley, G. Elijah Kemp, Charles Yeamans et al.·Jun 28, 2020SaveLearn