Enabling Methods for Materials Innovation: From Quantum to Mesoscale

Hilton University of Florida Conference Center
Gainesville, Florida
June 2-4, 2015

Tuesday, June 2

10:00 Welcome and Overview, Prof. Simon Phillpot, CAMS Co-Director
Materials at the Mesoscale and Linking Lengthscales
10:15 Keynote: Prof. Michael Tonks, Idaho National Laboratory/Penn State
Development of Improved Macroscale Materials Models for Reactor Materials using Atomistic and Mesoscale Modeling and Simulation
10:55 Questions and discussion
11:15 Keynote: Prof. Haixuan Xu, University of Tennessee
Long-term Defect Evolution in Materials using on-the-fly Kinetic Monte Carlo
11:55 Questions and discussion
12:15 Lunch
1:30 Keynote: Prof. Youping Chen, UF
Concurrent Multiscale Modeling and Simulation, the Challenges and Applications
2:10 Questions and discussion
2:30 Invited: Prof. Richard Hennig, UF
Genetic algorithms, data-mining, and high-throughput approaches for the discovery and design of 2D materials
3:00 Questions and discussion
3:15 Coffee break
3:45 Keynote: Prof. Hai-Ping Cheng, UF
A hybrid quantum-Boltzmann approach to resistance and application to multilayered two-dimensional crystal junctions
4:25 Questions and discussion
4:45 Poster setup
5:00 Adjourn


Wednesday, June 3

8:00 Continental breakfast
Reactive Potentials in Atomic-scale Materials Modeling
8:30 Keynote: Prof. Stephen Garofalini, Rutgers University
Conversion Reactions in Iron Fluoride Nanoparticles Exposed to Li
9:10 Questions and discussion
9:30 Invited: Prof. Donald Brenner, North Carolina State University
First Principles Studies of Hydrothermal Chemistry
10:00 Questions and discussion
10:15 Coffee break
10:30 Invited:Prof. Judith Harrison, US Naval Academy
Humidity Dependent Friction in Carbon-based Materials: A MD Examination using Charge-Dependent Bond-Order Potentials
11:00 Questions and discussion
11:15 Invited:Dr. Tzu-Ray Shan, Sandia National Laboratory
Large-scale Atomistic Simulations on Next Generation Supercomputers using KOKKOS
11:45 Questions and discussion
12:00 Lunch
1:30 Invited:Prof. Steven Stuart, Clemson University
Modeling Nanoporous Materials Formation with Reactive Potentials
2:00 Questions and discussion
2:15 Invited:Dr. Tao Liang, UF
The Rewards and Challenges of Fitting Dynamic Charge Reactive Potentials with Fully Transferable Parameters
2:45 Questions and discussion
3:00 Coffee break
3:30 Poster session
4:30 Adjourn
6:30 Conference banquet


Thursday, June 4

8:00 Continental breakfast
Multiscale Modeling of Electrochemical Systems and Defects
8:30 Keynote:Prof. Mira Todorova, Max-Planck-Insitut für Eisenforschung
From Semiconductor Defect Chemistry to Electrochemistry: New Tools and Insights
9:10 Questions and discussion
9:30 Invited: Prof. Adri van Duin, Penn State
Reactive Force Field Simulations on Water Structure and Proton Transfer at Complex Interfaces
10:05 Questions and discussion
10:20 Coffee break
10:40 Invited: Dr. Ravishankar Sundararaman, Cal Tech
First Principles Electrochemistry using Joint Density Functional Theory and Continuum Solvation Methods
11:15 Questions and discussion
Verification, Validation and Uncertainty Quantification in Multiscale Simulation
11:30 Invited: Prof. Aleksandr Chernatynskiy, UF/ Missouri University of Science & Technology
Fundamentals of V&V and UQ
12:00 Questions and discussion
12:15 Lunch
1:15 Keynote: Prof. Alejandro Strachan, Purdue University
Uncertainty quantification across scales and physics: towards predictive materials
1:55 Questions and discussion
2:15 Group discussion
3:15 Group leaders summarize findings
4:00 Closing remarks, Prof. Susan Sinnott, CAMS Director
4:15 Adjourn

Friday, June 5

Tutorials Sessions
9:00 Aleksandr Chernatynskiy
PhonTS: computing thermal conductivity and related phonon properties
10:30 Kiran Mathew
Modeling electrochemical interfaces using VASPsol
(25 minute talk with 5 minute question period)
11:00 Josh Gabriel and Kiran Mathew
Hands-on calculation of the solvation of small molecules in water
(90 minute tutorial)
12:30 Lunch
1:30 Tao Liang and Jackelyn Martinez
Efficient optimization of COMB potentials using POSMat tool
3:00 Coffee break