A Novel Energy Stable Numerical Scheme for Navier-Stokes-Cahn-Hilliard Two-phase Flow Model with Variable Densities and ViscositiesA novel numerical scheme including time and spatial discretization is offered for coupled Cahn-Hilliard and Navier-Stokes governing equation sys-tem in this paper. Variable densities and viscosities…Xiaoyu Feng, Jisheng Kou, Shuyu Sun·May 24, 2018SaveLearn
Machine-learning inference of fluid variables from data using reservoir computingWe infer both microscopic and macroscopic behaviors of a three-dimensional chaotic fluid flow using reservoir computing. In our procedure of the inference, we assume no prior knowledge of a physical…Kengo Nakai, Yoshitaka Saiki·May 23, 2018SaveLearn
End-to-end Symmetry Preserving Inter-atomic Potential Energy Model for Finite and Extended SystemsMachine learning models are changing the paradigm of molecular modeling, which is a fundamental tool for material science, chemistry, and computational biology. Of particular interest is the…Linfeng Zhang, Jiequn Han, Han Wang et al.·May 23, 2018SaveLearn
Crystallization and flow in active patch systemsBased upon recent experiments in which Janus particles are made into active swimmers by illuminating them with laser light, we explore the effect of applying a light pattern on the sample, thereby…Jaffar Hasnain, Georg Menzl, Swetlana Jungblut et al.·May 23, 2018SaveLearn
Follower Forces in Pre-Stressed Fixed-Fixed Rods to Mimic Oscillatory Beating of Active FilamentsFlagella and cilia are examples of actively oscillating, whiplike biological filaments that are crucial to processes as diverse as locomotion, mucus clearance, embryogenesis and cell motility.…Soheil Fatehiboroujeni, Arvind Gopinath, Sachin Goyal·May 23, 2018SaveLearn
Phase Transition and Interpore Correlations of Water in Nanopore MembranesUsing computer simulations, we study a membrane of parallel narrow pores filled with one-dimensional wires of hydrogen-bonded water molecules. We show that such a membrane is equivalent to a system…Georg Menzl, Jürgen Köfinger, Christoph Dellago·May 23, 2018SaveLearn
Shifted Equivalent Sources and FFT acceleration for Periodic Scattering Problems including Wood AnomaliesThis paper introduces a fast algorithm, applicable throughout the electromagnetic spectrum, for the numerical solution of problems of scattering by periodic surfaces in two-dimensional space. The…Oscar Bruno, Martín Maas·May 23, 2018SaveLearn
Compressive sensing lattice dynamics. I. General formalismAb initio\ calculations have been successfully used for evaluating lattice dynamical properties of solids within the (quasi-)harmonic approximation (i.e., assuming non-interacting phonons with…Fei Zhou, Weston Nielson, Yi Xia et al.·May 22, 2018SaveLearn
Optimal design of deterministic lateral displacement device for viscosity contrast based cell sortingWe solve a design optimization problem for deterministic lateral displacement (DLD) device to sort same-size biological cells by their deformability, in particular to sort red blood cells (RBCs) by…Gokberk Kabacaoglu, George Biros·May 22, 2018SaveLearn
5D Entanglement in Star Polymer DynamicsStar polymers are within the most topologically entangled macromolecules. For a star to move the current theory is that one arm must retract to the branch point. The probability of this event falls…Airidas Korolkovas·May 22, 2018SaveLearn
Shear deformation of low-density polymer brushes in a good solventSelf-consistent field approach is used to model a single end-tethered polymer chain on a substrate subject to various forces in three dimensions. Starting from a continuous Gaussian chain model, the…Airidas Korolkovas, Philipp Gutfreund, Alexis Chennevière et al.·May 22, 2018SaveLearn
Three-dimensional non-orthogonal multiple-relaxation-time lattice Boltzmann model for multiphase flowsIn the classical multiple-relaxation-time (MRT) lattice Boltzmann (LB) method, the transformation matrix is formed by constructing a set of orthogonal basis vectors. In this paper, a theoretical and…Q. Li, D. H. Du, L. L. Fei et al.·May 22, 2018SaveLearn
Modelling of transport phenomena in gases based on quantum scatteringA quantum interatomic scattering is implemented in the direct simulation Monte Carlo (DSMC) method applied to transport phenomena in rarefied gases. In contrast to the traditional DSMC method based…Felix Sharipov·May 21, 2018SaveLearn
Scaling of a Fast Fourier Transform and a Pseudo-spectral Fluid Solver up to 196608 coresIn this paper we present scaling results of a FFT library, FFTK, and a pseudospectral code, Tarang, on grid resolutions up to 81923 grid using 65536 cores of Blue Gene/P and 196608 cores of Cray…Anando G. Chatterjee, Mahendra K. Verma, Abhishek Kumar et al.·May 20, 2018SaveLearn
MIST: A Simple and Efficient Molecular Dynamics Abstraction Library for Integrator DevelopmentWe present MIST, the Molecular Integration Simulation Toolkit, a lightweight and efficient software library written in C++ which provides an abstract in- terface to common molecular dynamics codes,…Iain Bethune, Ralf Banisch, Elena Breitmoser et al.·May 18, 2018SaveLearn
Assessment of continuous and discrete adjoint method for sensitivity analysis in two-phase flow simulationsThe efficient method for computing the sensitivities is the adjoint method. The cost of solving an adjoint equation is comparable to the cost of solving the governing equation. Once the adjoint…Guojun Hu, Tomasz Kozlowski·May 18, 2018SaveLearn
Modelling High-Frequency Backscattering from a Mesh of Curved Surfaces Using Kirchhoff ApproximationThe Kirchhoff approximation (K-A) to calculate the acoustic backscattering of a complex structure can be evaluated using a discretized version of its surface (i.e. a mesh). From the…Edmundo Lavia, Juan D. Gonzalez, Silvia Blanc·May 17, 2018SaveLearn
Mono-cross-anisotropic Metasurface Absorbing Boundary Condition (ABC)We introduce the concept of Metasurface Absorbing-Boundary Condition (MS-ABC). This represents the first application of metasurface technology to computational electromagnetics. MS-ABCs have similar…Xiao Jia, Guillaume Lavigne, Christophe Caloz et al.·May 17, 2018SaveLearn
An exact particle splitting algorithm for PIC codesSplitting and merging are long standing issues in PIC codes. I propose a novel algorithm devoted to exact splitting for Particle-In-Cell (PIC) codes relying on Adaptive Mesh Refinement (AMR) grids.…Mathieu Drouin·May 16, 2018SaveLearn
A Hybridizable Discontinuous Galerkin solver for the Grad-Shafranov equationIn axisymmetric fusion reactors, the equilibrium magnetic configuration can be expressed in terms of the solution to a semi-linear elliptic equation known as the Grad-Shafranov equation, the solution…Tonatiuh Sánchez-Vizuet, Manuel Solano·May 16, 2018SaveLearn
A parallel and streaming Dynamic Mode Decomposition algorithm with finite precision error analysis for large dataA novel technique based on the Full Orthogonalization Arnoldi (FOA) is proposed to perform Dynamic Mode Decomposition (DMD) for a sequence of snapshots. A modification to FOA is presented for…Sreevatsa Anantharamu, Krishnan Mahesh·May 14, 2018SaveLearn
Parallel SPH modeling using dynamic domain decomposition and load balancing displacement of Voronoi subdomainsA highly adaptive load balancing algorithm for parallel simulations using particle methods, such as molecular dynamics and smoothed particle hydrodynamics (SPH), is developed. Our algorithm is based…M. S. Egorova, S. A. Dyachkov, A. N. Parshikov et al.·May 14, 2018SaveLearn
Dispersive shallow water wave modelling. Part IV: Numerical simulation on a globally spherical geometryIn the present manuscript, we consider the problem of dispersive wave simulation on a rotating globally spherical geometry. In this Part IV, we focus on numerical aspects while the model derivation…Gayaz Khakimzyanov, Denys Dutykh, Oleg Gusev·May 14, 2018SaveLearn
Boron-graphdiyne: superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ions storageMost recently, boron-graphdiyne, a π-conjugated two-dimensional (2D) structure made from merely sp carbon skeleton connected with boron atoms was successfully experimentally realized through a…Bohayra Mortazavi, Masoud Shahrokhi, Xiaoying Zhuang et al.·May 11, 2018SaveLearn
N-Graphdiyne two-dimensional nanomaterials: Semiconductors with low thermal conductivity and high stretchabilityWe conducted density functional theory (DFT) and molecular dynamics simulations to explore the mechanical/failure, thermal conductivity and stability, electronic and optical properties of three…Bohayra Mortazavi, Meysam Makaremi, Masoud Shahrokhi et al.·May 11, 2018SaveLearn