The role of water in host-guest interactionOne of the main applications of atomistic computer simulations is the calculation of ligand binding energies. The accuracy of these calculations depends on the force field quality and on the…Valerio Rizzi, Luigi Bonati, Narjes Ansari et al.·Jun 23, 2020SaveLearn
Gaussian Processes for Surrogate Modeling of Discharged Fuel Nuclide CompositionsSeveral applications such as nuclear forensics, nuclear fuel cycle simulations and sensitivity analysis require methods to quickly compute spent fuel nuclide compositions for various irradiation…Antonio Figueroa, Malte Goettsche·Jun 23, 2020SaveLearn
Analytic Solution to the Piecewise Linear Interface Construction Problem and its Application in Curvature Calculation for Volume-of-Fluid Simulation CodesThe plane-cube intersection problem has been around in literature since 1984 and iterative solutions to it have been used as part of piecewise linear interface construction (PLIC) in computational…Moritz Lehmann, Stephan Gekle·Jun 23, 2020SaveLearn
Extracting ice phases from liquid water: why a machine-learning water model generalizes so wellWe investigate the structural similarities between liquid water and 53 ices, including 20 knowncrystalline phases. We base such similarity comparison on the local environments that consist of atoms…Bartomeu Monserrat, Jan Gerit Brandenburg, Edgar A. Engel et al.·Jun 23, 2020SaveLearn
1+1D implicit disk computationsWe present an implicit numerical method to solve the time-dependent equations of radiation hydrodynamics (RHD) in axial symmetry assuming hydrostatic equilibrium perpendicular to the equatorial plane…Florian Ragossnig, Ernst A. Dorfi, Bernhard Ratschiner et al.·Jun 23, 2020SaveLearn
Enhanced computational performance of the lattice Boltzmann model for simulating micron- and submicron-size particle flows and non-Newtonian fluid flowsSignificant improvements in the computational performance of the lattice-Boltzmann (LB) model, coded in FORTRAN90, were achieved through application of enhancement techniques. Applied techniques…Hakan Başağaoğlu, John R. Harwell, Hoa Nguyen et al.·Jun 23, 2020SaveLearn
Constraining subglacial processes from surface velocity observations using surrogate-based Bayesian inferenceBasal motion is the primary mechanism for ice flux outside Antarctica, yet a widely applicable model for predicting it in the absence of retrospective observations remains elusive. This is due to the…Douglas Brinkerhoff, Andy Aschwanden, Mark Fahnestock·Jun 22, 2020SaveLearn
Efficient ab initio calculation of electronic stopping in disordered systems via geometry pre-sampling: application to liquid waterKnowledge of the electronic stopping curve for swift ions, Se(v), particularly around the Bragg peak, is important for understanding radiation damage. Experimentally, however, the determination of…Bin Gu, Brian Cunningham, Daniel Muñoz-Santiburcio et al.·Jun 22, 2020SaveLearn
CIF2WAN: A Tool to Generate Input Files for Electronic Structure Calculations with Wannier90The generation of input files for density functional theory (DFT) programs must often be manually done by researchers. If one wishes to produce a maximally localized wannier functions (MLWFs) the…Christopher Sims·Jun 22, 2020SaveLearn
Phase space learning with neural networksThis work proposes an autoencoder neural network as a non-linear generalization of projection-based methods for solving Partial Differential Equations (PDEs). The proposed deep learning architecture…Jaime Lopez Garcia, Angel Rivero Jimenez·Jun 22, 2020SaveLearn
Combined effects of fluid type and particle shape on particles flow in microfluidic platformsRecent numerical analyses to optimize the design of microfluidic devices for more effective entrapment or segregation of surrogate circulating tumor cells (CTCs) from healthy cells have been reported…Hakan Başağaoğlu, Justin Blount, Sauro Succi et al.·Jun 22, 2020SaveLearn
Fast overlap detection between hard-core colloidal cuboids and spheres. The OCSI algorithmCollision between rigid three-dimensional objects is a very common modelling problem in a wide spectrum of scientific disciplines, including Computer Science and Physics. It spans from realistic…Luca Tonti, Alessandro Patti·Jun 22, 2020SaveLearn
Modeling pattern formation in soft flowing crystalsWe present a mesoscale representation of near-contact interactions between colliding droplets which permits to reach up to the scale of full microfluidic devices, where such droplets are produced.…Andrea Montessori, Marco Lauricella, Adriano Tiribocchi et al.·Jun 22, 2020SaveLearn
Eulerian Gaussian beams for high frequency wave propagation in inhomogeneous media of arbitrary anisotropyWe present the Eulerian Gaussian beam method in anisotropic media. We derive kinematic and dynamic ray tracing equations based on the level set theory and Eulerian theory using the anisotropic…Xingguo Huang·Jun 22, 2020SaveLearn
The Time-Dependent Asymptotic PN Approximation for the Transport EquationIn this study a spatio-temporal approach for the solution of the time-dependent Boltzmann (transport) equation is derived. Finding the exact solution using the Boltzmann equation for the general case…Re'em Harel, Stanislav Burov, Shay I. Heizler·Jun 21, 2020SaveLearn
Anomalous Platelet Transport & Fat-Tailed DistributionsThe transport of platelets in blood is commonly assumed to obey an advection-diffusion equation. Here we propose a disruptive view, by showing that the random part of their velocity is governed by a…Christos Kotsalos, Karim Zouaoui Boudjeltia, Ritabrata Dutta et al.·Jun 21, 2020SaveLearn
Solving the wave equation with physics-informed deep learningWe investigate the use of Physics-Informed Neural Networks (PINNs) for solving the wave equation. Whilst PINNs have been successfully applied across many physical systems, the wave equation presents…Ben Moseley, Andrew Markham, Tarje Nissen-Meyer·Jun 21, 2020SaveLearn
A new benchmark problem for electromagnetic modelling of superconductors: the high-Tc superconducting dynamoThe high-Tc superconducting (HTS) dynamo is a promising device that can inject large DC supercurrents into a closed superconducting circuit. This is particularly attractive to energise HTS coils in…Mark Ainslie, Francesco Grilli, Loic Queval et al.·Jun 20, 2020SaveLearn
Dynamic symmetry-breaking in mutually annihilating fluids with selective interfacesThe selective entrapment of mutually annihilating species within a phase-changing carrier fluid is explored by both analytical and numerical means. The model takes full account of the dynamic…Sauro Succi, Andrea Montessori, Giacomo Falcucci·Jun 19, 2020SaveLearn
Fast generation of Gaussian random fields for direct numerical simulations of stochastic transportWe propose a novel discrete method of constructing Gaussian Random Fields (GRF) based on a combination of modified spectral representations, Fourier and Blob. The method is intended for Direct…D. I. Palade, M. Vlad·Jun 19, 2020SaveLearn
Elucidating the mechanism of step-emulsificationThree-dimensional, time-dependent direct simulations of step emulsification micro-devices highlight two essential mechanisms for droplet formation: first, the onset of an adverse pressure gradient…Andrea Montessori, Marco Lauricella, Sauro Succi et al.·Jun 19, 2020SaveLearn
A High Order Flux Reconstruction Interface Tracking Method Using Preconditioned Phase FieldThis paper presents a simple and highly accurate method for capturing sharp interfaces moving in divergence-free velocity fields using the high-order Flux Reconstruction approach on unstructured…Jabir Al Salami, Mohamed M. Kamra, Changhong Hu·Jun 19, 2020SaveLearn
Explicit coupling of acoustic and elastic wave propagation in finite difference simulationsWe present a mechanism to explicitly couple the finite-difference discretizations of 2D acoustic and isotropic elastic wave systems that are separated by straight interfaces. Such coupled simulations…Longfei Gao, David Keyes·Jun 18, 2020SaveLearn
Simulating Pitch Angle Scattering Using An Explicitly Solvable Energy Conserving AlgorithmParticle distribution functions evolving under the Lorentz operator can be simulated with the Langevin equation for pitch angle scattering. This approach is frequently used in particle based…Xin Zhang, Yichen Fu, Hong Qin·Jun 18, 2020SaveLearn
Monte Carlo Simulation TechniquesMonte Carlo simulations are widely used in many areas including particle accelerators. In this lecture, after a short introduction and reviewing of some statistical backgrounds, we will discuss…Ji Qiang·Jun 18, 2020SaveLearn