| Time |
Location |
Session Chair |
Paper |
Authors |
| Mon 9:00 - 10:30 |
CIT 165 |
Ellad Tadmor (University of Minnesota), Harley Johnson (University of Illinois) |
Simulation of Heteroepitaxial Growth using KMC: Lattice and Off-Lattice Approaches |
Peter Smereka (Unversity of Michigan), Tim Schulze (University of Tennessee), Henry Boateng (University of Michigan) |
| Nanoindentation Simulation of a Thin Ni Film Using Hyper-QC |
Ellad Tadmor (University of Minnesota), Woo Kyun Kim (University of Minnesota) |
| Connectivity-based parallel replica dynamics method for simulating chemically reactive systems using ReaxFF reactive force field method |
Kaushik Joshi (Penn State University), Adri van Duin (Pennsylvania State University), Sumathy Raman (ExxonMobil) |
| Atomistic Modeling of Focused Ion Beam Processing |
Kallol Das (University of Illinois), Jonathan Freund (University of Illinois at Urba), Harley Johnson (University of Illinois) |
| Mon 10:45 - 12:15 |
CIT 165 |
John Bassani (University of Pennsylvania), Shaofan Li (University of California) |
Non-Associated Plastic Flow |
John Bassani (University of Pennsylvania) |
| Investigation of grain size effects and other stacking fault width dependencies using a DFT-informed 3D phase field dislocation dynamics (PFDD) model |
Abigail Hunter (Los Alamos National Laboratory), Irene Beyerlein (Los Alamos National Laboratory), Timothy Germann (Los Alamos National Laboratory) |
| Multiscale Crystal Defect Dynamics: A nonlocal strain gradient process zone approach |
Shaofan Li (University of California) |
| Mon 2:40 - 4:00 |
CIT 165 |
Marino Arroyo (UPC-BarcelonaTech), Pradeep Sharma (University of Houston) |
Multiscale modeling of molecular systems with data-driven collective variables |
Behrooz Hashemian (), Daniel Millan (), Marino Arroyo (UPC-BarcelonaTech) |
| TRREAT: An algorithm to search a Potential Energy Surface along low curvature pathways. Applications to molecular conformations. |
Carlos Campana (Carleton University), Ronald Miller (Carleton University) |
| Finding Minimum Energy Paths of Droplets on Superhydrophobic Surfaces: A Phase Field Approach |
Kellen Petersen (New York University) |
| Mon 2:40 - 4:00 |
CIT 227 |
Ryo Kobayashi (Nagoya Institute of Technology), Yang Xiang (Hong Kong Univ of Sci and Tech) |
Atomistic Study of Hydrogen Effects on Dislocation Mobility and Pile-ups in alpha-Fe |
Jun Song (McGill University), W. A. Curtin (EPFL), Shyam Keralavarma (EPFL) |
| Hydrogen Effects on Dislocation Motion in BCC Iron: Hybrid Quantum and Classical Simulation |
Ryo Kobayashi (Nagoya Institute of Technology), Tomoyuki Tamura (Nagoya Institute of Technology), Shuji Ogata (Nagoya Institute of Technology) |
| From atomistic to discrete dislocation dynamics modelling of bcc metals: deformation of tungsten |
Daniel Weygand (KIT), Kinshuk Srivastava (KIT), Peter Gumbsch (KIT) |
| Continuum models for dislocation structure, energy and dynamics of dislocation arrays and low angle grain boundaries |
Yang Xiang (Hong Kong Univ of Sci and Tech) |
| Mon 4:20 - 5:40 |
CIT 165 |
Amit Acharya (Carnegie Mellon University), Frederic Legoll (ENPC) |
Time-averaging of ODE systems with highly oscillatory response |
Amit Acharya (Carnegie Mellon University) |
| Effective dynamics for slow (and not so slow) reaction coordinates |
Frederic Legoll (ENPC) |
| Multiple Length/Time Scale Modeling of Multi-physics |
Jiaoyan Li (The George Washington University), James Lee (George Washington University) |
| Autonomous Damage Recovery of Austenite Steels by Probabilistic Multiscale Mechanokinetic Modeling |
Eduard Karpov (University of Illinois-Chicago), Mansoore Ariyan (University of Illinois-Chicago) |
| Mon 4:20 - 5:40 |
CIT 227 |
Ryan Elliott (University of Minnesota), YASHASHREE KULKARNI (UNIVERSITY OF HOUSTON) |
Kinetics of a Fast Moving Twin Boundary |
K.T. Ramesh (Johns Hopkins University), Neha Dixit (Johns Hopkins University), Nitin Daphalapurkar (Johns Hopkins University) |
| Multi-scale Dynamics of Twinning in Ferroic Materials |
Doron Shilo (Technion - IIT), Eilon Faran (Technion - IIT) |
| Elucidating the Kinetics of Twin Boundaries from Thermal Fluctuations |
Dengke Chen (University of Houston), YASHASHREE KULKARNI (UNIVERSITY OF HOUSTON) |
| A New Framework for the Interpretation of Modulated Martensites in Shape Memory Alloys |
Ryan Elliott (University of Minnesota), Vincent Jusuf (University of Minnesota) |
| Tue 9:00 - 10:30 |
CIT 165 |
Antonio DiCarlo (Universita Roma Tre), Ronald Miller (Carleton University) |
Arrays of mutually interacting MD cells |
Antonio DiCarlo (Universita Roma Tre), Manuela Minozzi (Universita Roma Tre), Matteo Paoluzzi ( IPCF-CNR) |
| Coupling Molecular dynamics to a continuum in LibMultiScale: how to address thermal and dislocation issues |
Guillaume Anciaux (EPFL), Srinivasa Ramisetti (EPFL), Till Junge (EPFL), Jean-François Molinari (EPFL) |
| Computational challenges of coarse-grained atomistics by the quasicontinuum method |
Jeffrey Amelang (Caltech), Gabriela Venturini (Caltech), Dennis Kochmann (Califonia Institute of Techn.) |
| A coarse-grained molecular dynamics model for unfolded proteins in nuclear pores |
Ali Ghavami (University of Groningen), Erik Van der Giessen (University of Groningen), Patrick Onck (University of Groningen) |
| Tue 10:45 - 12:15 |
CIT 165 |
Dan Mordehai (Technion), Dov Sherman (Technion) |
Crack initiation and propagation in brittle crystals at the low energy regime |
Dov Sherman (Technion) |
| The Origin of Fracture Surface Instabilities in (111) silicon crystal |
Liron Ben Bashat Bergman (Technion), Dov Sherman (Technion) |
| Flaw-Governed Failure in Nanocrystalline Pt Nanostructures |
X Gu (Caltech), Zhaoxuan Wu (Institute of High Performance Computing, Singapore), Yong-Wei Zhang (IHCP Singapore), David Srolovitz (University of Pennsylvania), Julia Greer (Caltech) |
| Modeling the Size-Dependent Strength of Metallic Nanoparticles at the Nanoscale |
Dan Mordehai (Technion), Seok-Woo Lee (CalTech), David Srolovitz (University of Pennsylvania), William Nix (Stanford University), Eugen Rabkin () |
| Tue 2:40 - 4:00 |
CIT 165 |
Albert To (University of Pittsburgh), Gang Lu (CA State University Northridge) |
Multiscale quasicontinuum modelling of fibrous materials |
Lars Beex (Cardiff University), Ron Peerlings (Eindhoven University of Technology), Marc Geers (Eindhoven University of Technology) |
| Multiresoultion Molecular Mechanics: Accuracy, Stability, and Convergence Analysis |
Albert To (University of Pittsburgh), Qingcheng Yang (University of Pittsburgh), Emre Biyikli (University of Pittsburgh) |
| Multiscale modeling of strain rate effects in molecular systems at finite temperature |
Pan Xiao (Institute of Mechanics, CAS), Yilong Bai (LNM, Institute of Mechanics, CAS) |
| Quantum Mechanics Based Multiscale Modeling of Materials |
Gang Lu (CA State University Northridge) |
| Tue 2:40 - 4:00 |
CIT 227 |
Arshad Tahir (ICAMS Ruhr Universität Bochum, Germany), Catalin Picu (Rensselaer Polytechnic Institu) |
Strength of defective graphene – atomistic modeling and experiments |
Catalin Picu (Rensselaer Polytechnic Institu), Ardavan Zandiatashbar (), Nikhil Koratkar (), Gwan Hyoung Lee (), James Hone () |
| Multiscale modeling and experimental determination of the intergranular fracture strength of transition metals in the presence of carbon |
Arshad Tahir (ICAMS Ruhr Universität Bochum, Germany), Rebecca Janisch (ICAMS Ruhr Universität Bochum), Alexander Hartmaier (ICAMS Ruhr Universität Bochum) |
| An Ab-initio Investigation of Environmental Impurities at a Crack Tip in Aluminum |
Richard Zamora (Cornell University), Derek Warner (Cornell University) |
| A multiscale framework for coupling dislocation dynamics with vacancy diffusion theory |
A. Amine Benzerga (Texas A&M University), Shyam Keralavarma (EPFL) |
| Tue 4:20 - 5:40 |
CIT 165 |
Phanish Suryanarayana (Georgia Tech), Kaushik Bhattacharya (California Institute of Technology) |
Linking electronic structure with continuum fields: Coarse-graining Density Functional Theory |
Phanish Suryanarayana (Georgia Tech) |
| Coarse-Grained DFT |
Mauricio Ponga (Caltech), Michael Ortiz (Caltech), Kaushik Bhattacharya (California Institute of Technology) |
| Spectral finite-element based methodology for large scale-electronic structure calculations using Kohn-Sham density functional theory |
Phani Motamarri (University of Michigan Ann Arb), Vikram Gavini (University of MIchigan) |
| A Novel Spectral Scheme for Abinitio Simulations of Objective Structures |
Amartya Banerjee (University of Minnesota), Ryan Elliott (University of Minnesota), Richard James (University of Minnesota) |
| Tue 4:20 - 5:40 |
CIT 227 |
Hossein Talebi (GRK, MFPA Bauhaus University), Robert Lipton (LSU) |
Peridynamics, Scaling, and Dynamic Fracture in Brittle Materials |
Robert Lipton (LSU) |
| Deformation of Al nanowires in an oxygen environment |
Fatih Sen (University of Windsor), Yue Qi (General Motors R&D), Adri van Duin (Pennsylvania State University), Ahmet Alpas (University of Windsor) |
| Wed 9:00 - 10:30 |
CIT 165 |
Douglas Spearot (University of Arkansas), Edward Kober (Los Alamos National Laboratory) |
Strain Functionals for Characterizing Atomistic Geometries |
Edward Kober (Los Alamos National Laboratory) |
| Transferability of Empirical Interatomic Potentials and the Knowledgebase of Interatomic Models |
Daniel Karls (University of Minnesota), Ellad Tadmor (University of Minnesota), Ryan Elliott (University of Minnesota) |
| Linking between Atomistic Simulation and Experiment via Virtual Diffraction Computation |
Douglas Spearot (University of Arkansas), Shawn Coleman (University of Arkansas) |
| Parameter identification for non-Fourier heat transfer in atomistic systems |
Amit Singh (University of Minnesota), Ellad Tadmor (University of Minnesota) |
| Wed 10:45 - 12:15 |
CIT 165 |
Timothy Rupert (UC Irvine), Changqing Chen (Tsinghua University) |
Shear Localization in Nanocrystalline Metals: A Combined Atomistic and Experimental Study |
Amirhossein Khalajhedayati (UC Irvine), Timothy Rupert (UC Irvine) |
| Atomistic simulation of the inelastic yield and flow behavior of nanocrystalline Cu under multiaxial stress states |
Shreevant Tiwari (Georgia Inst of Technology), David McDowell (Gerogia Tech) |
| Atomistic Mechanisms of Fatigue in Nanotwinned Copper |
Xiaoling Zhou (Tsinghua University), Xiaoyan Li (Tsinghua University), Changqing Chen (Tsinghua University) |
| Wed 1:30 - 2:50 |
CIT 165 |
Albert To (University of Pittsburgh), Xiantao Li (Penn State University) |
On the Validity of Hardy’s Atomistic-Continuum Thermomechanical Theory |
Albert To (University of Pittsburgh), Yao Fu (University of Pittsburgh) |
| Interatomic potential energy representation and the atomistic stress tensor |
Nikhil Chandra Admal (University of Minnesota), Ellad Tadmor (University of Minnesota) |
| Hierarchy of coarse-graining molecular dynamics models |
Xiantao Li (Penn State University) |
| Wed 1:30 - 2:50 |
CIT 227 |
Shailendra Joshi (National University of Singapore), Harold S. Park (Boston University) |
Large Scale Molecular Dynamics Simulations of Slip and Twinning in c-axis Compression of Magnesium Single Crystals |
Yizhe Tang (Johns Hopkins University), Jaafar El-Awady (Johns Hopkins University) |
| Indentation Simulation of Single Crystal Magnesium using Crystal Plasticity and Molecular Dynamics |
Shailendra Joshi (National University of Singapore), Balaji Selvarajou (NUS), Ramin Aghababaei (NUS) |
| A Fractal Dimension Based Approach to Decipher Grain Boundary Chemomechanics at Quantum Scale |
You Sung Han (), Vikas Tomar (Purdue) |
| A SURFACE STACKING FAULT ENERGY APPROACH TO PREDICTING DEFECT NUCLEATION IN SURFACE-DOMINATED NANOSTRUCTURES |
Harold S. Park (Boston University), Timon Rabczuk (), Jin-Wu Jiang (), Ken Gall (), Austin Leach () |
| Wed 3:10 - 4:30 |
CIT 165 |
Ping Lin (University of dundee), Lei Zhang (Shanghai Jiao Tong Univeristy) |
Theory-Based Benchmarking OF The Blended Force-based Quasicontinuum Method |
Xingjie Li (Brown University), Mitchell Luskin (University of Minnesota), Christoph Ortner (University of Warwick), Alexander Shapeev (University of Minnesota) |
| Construction and analysis of consistent energy based atomistic/continuum coupling method |
Lei Zhang (Shanghai Jiao Tong Univeristy), Christoph Ortner (University of Warwick) |
| Numerical Analysis of the Blended Quasicontinuum Method |
Brian Van Koten (UCLA), Christoph Ortner (University of Warwick), Mitchell Luskin () |
| Homogenization-based analysis of quasicontinuum method for complex lattices |
Ping Lin (University of dundee) |
| Wed 3:10 - 4:30 |
CIT 227 |
Patrick Onck (University of Groningen), Sumit Basu (Indian Institute of Technology) |
Molecular simulations of sputter deposition and mechanical properties of metallic glass thin films |
Yunche Wang (National Cheng Kung University), Chunyi Wu (National Cheng Kung University) |
| Geometrically Necessary Dislocation Density and Nanoindentation Size Effects: An Atomistic Study |
Chi-Hua Yu (National Taiwan University), Yi-Pin Chen (National Taiwan University), Chuin-Shan Chen (National Taiwan University) |
| Understanding the Mechanics of Crazing through Molecular Dynamics Simulations |
Sumit Basu (Indian Institute of Technology), Sudarkodi V (Indian Institute of Technology Kanpur) |

