Scientific Advisory Board Meeting 2018


The next Scientific Advisory Board meeting of MICCoM will be held on September 20th-21th, 2018, at Argonne National Laboratory.

Members of the Scientific Advisory Board (SAB) will meet with MICCoM PIs and participants to learn about and discuss the current work and future directions of the center.

Presentations will include talks and posters by MICCoM PIs, postdocs, students, and collaborators on developments in software, validation strategies, and data infrastructure within the center.



Travel costs for SAB members are covered by MICCoM. For those arriving at the airport (either O’Hare or Midway), we recommend you take a cab or Uber/Lyft to the Argonne Guest House (see below). The cost will be reimbursed – please save your receipts.

Send receipts (for airline tickets, taxis or Uber/Lyft, or other transportation costs) to Janice Herrod for reimbursement.


We have made accommodations on the campus of Argonne National Laboratory, at the Argonne Guest House:

9700 S Cass Ave. #460
Lemont, IL, USA 60439

A shuttle is available from the Northgate entrance to the Argonne Guest House or from the hotel to the Northgate entrance, 8 a.m. to 5 p.m. For those staying at the guest house, you should have received a confirmation number for your room by email.


Breakfast and lunch will be provided Thursday and Friday for the SAB and the MICCoM PIs and presenters.

On Thursday evening (September 20th), there will be a dinner for the SAB and MICCoM PIs at Topaz Cafe in Burr Ridge:

780 Village Center Dr
Burr Ridge, IL, USA 60527

Argonne National Laboratory

The meeting will take place at the Energy Sciences Building (241) at Argonne National Laboratory. Download a map of the ANL campus with relevant buildings marked.

We will use the lobby and nearby rooms.

Log-in information for the Wi-Fi at Argonne National Laboratory will be provided on arrival.


Download the Agenda of the meeting, show below.

See full list of posters, below

Download the map of the ANL campus with relevant buildings marked.




Alumina-Water Interface Structure: Ab-initio Molecular Dynamics and X-ray Reflectivity, Katherine J. Harmon, Felipe Jimenez-Angeles, Monica Olvera de la Cruz and Paul Fenter

Adsorption of Ions at the Graphene-Water Interface, Katherine J. Harmon, Kendra Letchworth-Weaver, Alex Gaiduk, Federico Giberti, Francois Gygi, Giulia Galli, Maria Chan, and Paul Fenter

Advanced Sampling of Mesostructured Phases, Jiale Shi, Michael Quevillon, and Jonathan Whitmer

Coupling COPSS and evolutionary optimization: application to inverse charge measurements of dielectric particles, Xikai Jiang, Jiyuan Li, Victor Lee, Heinrich M. Jaeger, Olle G. Heinonen, and Juan J. de Pablo

Coupling the Qbox and WEST codes, He Ma, N. L. Nguyen, Giulia Galli, Marco Govoni, and Francois Gygi

Data Infrastructure: Curation and Exploration of Reproducible Scientific Papers, Marco Govoni, M. Munakami, Aditya Tanikanti, Jonathan Skone, Federico Giberti, Juan de Pablo, and Giulia Galli

Defects in semiconductors for quantum information processing, Meng Ye, He Ma, Hosung Seo, Yizhi Zhu, Krishnendu Gnosh, Vikram Gavini, and Giulia Galli

Elucidating the Electronic Properties of Colloidal Atomically Precise 2D Nanoheterostructures, Igor Coropceanu, Abhijit Hazarika, Arin R. Greenwood, Giulia Galli, and Dmitri Talapin

Experimental Validation of the First Principles Thermal Conductivity Calculations, James Hodges, Maria K. Chan, and Mercouri Kanatzidis

First Principles Molecular Dynamics, Francois Gygi, Michael LaCount, Marco Govoni, He Ma, Huihuo Zheng, Viktor Rozsa, Alex Gaiduk, and Giulia Galli

Free Energy Calculations in Macromolecular Assemblies, Anne Leonhard, Vikramjit Rathee, and Jonathan Whitmer

Highly Flexible and Fully Reproducible Computational Workflows with Signac, Carl S. Adorf, Vyas Ramasubramani, Bradley D. Dice, and Sharon C. Glotzer

Incorporating surface polarization effects into massively parallel coarse-grained Molecular Dynamics Simulations, Trung Dac Gyuyen, Honghao Li, and Monica Olvera de la Cruz

Integrating HOOMD-Blue with SSAGES for Advanced Sampling, Bradley D. Dice, Carl S. Adorf, and Sharon C. Glotzer

Machine-learning Electronic Structure with Systematic Molecular Coarse-graining, Nicholas E. Jackson, Michael A. Webb, and Juan J. de Pablo

Methods and code developments for many body perturbation theory calculations, Marco Govoni, Matteo Gerosa, Ikutaro Hamada, He Ma, Christopher Knight, Ryan McAvoy, N. L. Nguyen, Bipul Pandey, H. Yang, Chao Zhang, Huihuo Zheng, Francoi Gygi, and Giulia Galli

New developments in SSAGES, SSAGES Development team, Jonathan Whitmer

New Sampling Methodologies in MICCoM, Ashley Guo, Nicholas E. Jackson, Emre Sevgen, Michael A. Webb, and Juan J. de Pablo

Reconfigurable dielectric metasurfaces via structural fluids , Lily Delalande, James Dolan, Ye Zhou, Viviana Palacio-Betancur, Xiao Li, Paul F. Nealey, and Juan J. de Pablo

Self-Assembly of Charge Stabilized Colloidal Nanoparticles, Eric M. Janke, Trung Nguyen, Monica Olvera de la Cruz, and Dmitri V. Talapin

SSAGES-Qbox coupling: Applications to liquids and molecules, Cunzhi Zhang, Federico Giberti, Hythem Sidky, Emre Sevgen, Viktor Rozsa, Jonathan Whitmer, Francois Gygi, Juan de Pablo, and Giulia Galli

Structure and dynamics of interacting Brownian particles in a spherical cavity, Jiyuan Li, Xikai Jiang, Olle G. Heinonen, Juan P. Hernandez-Ortiz, and Juan J. de Pablo

Thermal Transport: Software and Validation, Marcello Puligheddu, Yi Xia, Francois Gygi, Maria Chan, and Giulia Galli

Validation: Semiconducting Nanoparticles, Arin Greenwood, Sergio Mazzotti, Dmitri Talapin, Francois Gygi, and Giulia Galli

Water: Fundamental Properties at Ambient and Extreme Conditions, and at Interfaces, Viktor Rozsa, Zifan Ye, Alex Gaiduk, Kendra Letchworth-Weaver, Francois Gygi, and Giulia Galli