Modeling the Dynamics of PDE Systems with Physics-Constrained Deep Auto-Regressive NetworksIn recent years, deep learning has proven to be a viable methodology for surrogate modeling and uncertainty quantification for a vast number of physical systems. However, in their traditional form,…Nicholas Geneva, Nicholas Zabaras·Jun 13, 2019SaveLearn
Isotropy and spurious currents in pseudo-potential multiphase lattice Boltzmann modelsThe spurious currents observed in multiphase flow simulations with pseudo-potential lattice Boltzmann (LB) models are usually understood to be the result of the lack of isotropy of the…Cheng Peng, Luis F. Ayala, Orlando M. Ayala et al.·Jun 13, 2019SaveLearn
A comparative study of immersed boundary method and interpolated bounce-back scheme for no-slip boundary treatment in the lattice Boltzmann method: Part II, turbulent flowsIn the first part of this study, we compared the performances of two categories of no-slip boundary treatments, i.e., the interpolated bounce-back schemes and the immersed boundary methods in a…Cheng Peng, Orlando M. Ayala, Jorge César Brändle de Motta et al.·Jun 13, 2019SaveLearn
A comparative study of immersed boundary method and interpolated bounce-back scheme for no-slip boundary treatment in the lattice Boltzmann method: Part I, laminar flowsThe interpolated bounce-back scheme and the immersed boundary method are the two most popular algorithms in treating a no-slip boundary on curved surfaces in the lattice Boltzmann method. While those…Cheng Peng, Orlando M. Ayala, Lian-Ping Wang·Jun 13, 2019SaveLearn
Developing an improved Crystal Graph Convolutional Neural Network framework for accelerated materials discoveryThe recently proposed crystal graph convolutional neural network (CGCNN) offers a highly versatile and accurate machine learning (ML) framework by learning material properties directly from…Cheol Woo Park, Chris Wolverton·Jun 12, 2019SaveLearn
A volume of fluid framework for interface-resolved simulations of vaporizing liquid-gas flowsThis work demonstrates a computational framework for simulating vaporizing, liquid-gas flows. It is developed for the general vaporization problem which solves the vaporization rate based as from the…John Palmore, Olivier Desjardins·Jun 11, 2019SaveLearn
Quantification model of X-ray fluorescence analysis based on iterative Monte Carlo procedureIterative Monte Carlo algorithm has been constructed and tested for quantification of X-ray fluorescence analysis in order to determine the atomic composition of solid materials. The calculation…I. Szaloki, A. Gerenyi, G. Radocz·Jun 11, 2019SaveLearn
Can we find steady-state solutions to multiscale rarefied gas flows within dozens of iterations?One of the central problems in the study of rarefied gas dynamics is to find the steady-state solution of the Boltzmann equation quickly. When the Knudsen number is large, i.e. the system is highly…Wei Su, Lianhua Zhu, Peng Wang et al.·Jun 11, 2019SaveLearn
High pressure melt locus of iron from atom-in-jellium calculationsAlthough usually considered as a technique for predicting electron states in dense plasmas, atom-in-jellium calculations can be used to predict the mean displacement of the ion from its equilibrium…Damian C. Swift, Thomas Lockard, Raymond F. Smith et al.·Jun 11, 2019SaveLearn
A Hybrid multiphase model based on lattice Boltzmann method direct simulationsBy means of the multicomponent Shan-Chen lattice Boltzmann method (LBM), we investigate the multiphase flow through porous media. Despite the excellent accuracy of the LBM, large domains result in…Eduard Puig Montellà, Chao Yuan, Bruno Chareyre et al.·Jun 11, 2019SaveLearn
Thermal conductivity and thermal rectification of nanoporous graphene: A molecular dynamics simulationUsing non-equilibrium molecular dynamics (NEMD) simulation, we study thermal properties of the so-called nanoporous graphene (NPG) sheet which contains a series of nanoporous in an ordered way and…Farrokh Yousefi, Farhad Khoeini, Ali Rajabpour·Jun 11, 2019SaveLearn
Learning Symmetries of Classical Integrable SystemsThe solution of problems in physics is often facilitated by a change of variables. In this work we present neural transformations to learn symmetries of Hamiltonian mechanical systems. Maintaining…Roberto Bondesan, Austen Lamacraft·Jun 11, 2019SaveLearn
Mie Scattering of Phonons by Point Defects in IV-VI Semiconductors PbTe and GeTePoint defects in solids such as vacancy and dopants often cause large thermal resistance. Because the lattice site occupied by a point defect has a much smaller size than phonon wavelengths, the…Ruiqiang Guo, Sangyeop Lee·Jun 10, 2019SaveLearn
A fast implicit solver for semiconductor models in one space dimensionSeveral different approaches are proposed for solving fully implicit discretizations of a simplified Boltzmann-Poisson system with a linear relaxation-type collision kernel. This system models the…M. Paul Laiu, Zheng Chen, Cory D. Hauck·Jun 10, 2019SaveLearn
An explicit meshless point collocation solver for incompressible Navier-Stokes equationsWe present a strong form, meshless point collocation explicit solver for the numerical solution of the transient, incompressible, viscous Navier-Stokes (N-S) equations in two dimensions. We…George C. Bourantas, Benjiamin F. Zwick, Grand R. Joldes et al.·Jun 10, 2019SaveLearn
Accelerated Piston Problem and High Order Moving Boundary Tracking Method for Compressible Fluid FlowsReliable tracking of moving boundaries is important for the simulation of compressible fluid flows and there are a lot of contributions in literature. We recognize from the classical piston problem,…Zhifang Du, Jiequan Li·Jun 9, 2019SaveLearn
Deep-learning-based reduced-order modeling for subsurface flow simulationA new deep-learning-based reduced-order modeling (ROM) framework is proposed for application in subsurface flow simulation. The reduced-order model is based on an existing embed-to-control (E2C)…Zhaoyang Larry Jin, Yimin Liu, Louis J. Durlofsky·Jun 9, 2019SaveLearn
Modified symmetry technique for mitigation of flow leak near corners for compressible inviscid fluid flowUsing the standard symmetry technique for applying boundary conditions for free slip and flat walls with corners will lead to flow leak through the wall near corners (violation of no penetration…Vinnakota Mythreya, M. Ramakrishna·Jun 8, 2019SaveLearn
Nonlinear mode decomposition with convolutional neural networks for fluid dynamicsWe present a new nonlinear mode decomposition method to visualize the decomposed flow fields, named the mode decomposing convolutional neural network autoencoder (MD-CNN-AE). The proposed method is…Takaaki Murata, Kai Fukami, Koji Fukagata·Jun 7, 2019SaveLearn
Towards Run Time Estimation of the Gaussian Chemistry Code for SEAGrid Science GatewayAccurate estimation of the run time of computational codes has a number of significant advantages for scientific computing. It is required information for optimal resource allocation, improving…Angel Beltre, Shehtab Zaman, Kenneth Chiu et al.·Jun 7, 2019SaveLearn
Machine Learning Prediction of Accurate Atomization Energies of Organic Molecules from Low-Fidelity Quantum Chemical CalculationsRecent studies illustrate how machine learning (ML) can be used to bypass a core challenge of molecular modeling: the tradeoff between accuracy and computational cost. Here, we assess multiple ML…Logan Ward, Ben Blaiszik, Ian Foster et al.·Jun 7, 2019SaveLearn
Provably Optimal Parallel Transport Sweeps on Semi-Structured GridsWe have found provably optimal algorithms for full-domain discrete-ordinate transport sweeps on a class of grids in 2D and 3D Cartesian geometry that are regular at a coarse level but arbitrary…Michael P. Adams, Marvin L. Adams, W. Daryl Hawkins et al.·Jun 7, 2019SaveLearn
Hydrogen Polarity of Interfacial Water Regulates Heterogeneous Ice NucleationUsing all-atomic molecular dynamics(MD) simulations, we show that various substrates could induce interfacial water (IW) to form the same ice-like oxygen lattice but different hydrogen polarity…Mingzhe Shao, Chuanbiao Zhang, Conghai Qi et al.·Jun 7, 2019SaveLearn
Cormorant: Covariant Molecular Neural NetworksWe propose Cormorant, a rotationally covariant neural network architecture for learning the behavior and properties of complex many-body physical systems. We apply these networks to molecular systems…Brandon Anderson, Truong-Son Hy, Risi Kondor·Jun 6, 2019SaveLearn
Solving Electrical Impedance Tomography with Deep LearningThis paper introduces a new approach for solving electrical impedance tomography (EIT) problems using deep neural networks. The mathematical problem of EIT is to invert the electrical conductivity…Yuwei Fan, Lexing Ying·Jun 6, 2019SaveLearn