Computational

Department of Chemical & Petroleum Engineering
Ph.D. Chemical Engineering, Northwestern University, 2013
Summary:

Our group designs hypothetical materials to help address energy and environmental challenges. We are interested in creating sophisticated nanostructures; potentially as complex (and useful) as molecular machines found in Nature. Our strategy is to computationally design and study new materials and then work work with our experimental collaborators to synthesize those materials in the lab. We are active software developers, and we build new computational tools to address problems nobody has tackled before.

Most Cited Publications
  1. "Nanoscale forces and their uses in self‐assembly," Kyle JM Bishop, Christopher E Wilmer, Siowling Soh, Bartosz A Grzybowski, WILEY‐VCH Verlag (2009).
  2. "Review and analysis of molecular simulations of methane, hydrogen, and acetylene storage in metal–organic frameworks," Rachel B Getman, Youn-Sang Bae, Christopher E Wilmer, Randall Q Snurr, Chemical reviews (2011).
  3. "Metal–organic framework materials with ultrahigh surface areas: is the sky the limit?," Omar K Farha, Ibrahim Eryazici, Nak Cheon Jeong, Brad G Hauser, Christopher E Wilmer, Amy A Sarjeant, Randall Q Snurr, SonBinh T Nguyen, A Özgür Yazaydın, Joseph T Hupp, Journal of the American Chemical Society (2012).
  4. "Large-scale screening of hypothetical metal–organic frameworks," Christopher E Wilmer, Michael Leaf, Chang Yeon Lee, Omar K Farha, Brad G Hauser, Joseph T Hupp, Randall Q Snurr, Nature Chemistry (2012).
  5. "Light-harvesting and ultrafast energy migration in porphyrin-based metal-organic frameworks," HJ Son, S Jin, S Patwardhan, SJ Wezenberg, NC Jeong, M So, CE Wilmer, AA Sarjeant, GC Schatz, RQ Snurr, OK Farha, GP Wiederrecht, and JT Hupp.  Journal of the American Chemical Society 135.2 (2013)
Recent Publications
  1. "Intelligent selection of metal-organic framework arrays for methane sensing via genetic algorithms,"  JA Gustafson and CE WilmerACS Sensors (2019)
  2. "The role of molecular modeling & simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation," Arni Sturluson, Melanie T Huynh, Alec Kaija, Caleb Laird, Sunghyun Yoon, Feier Hou, Zhenxing Feng, Christopher E Wilmer, Yamil J Colón, Yongchul G Chung, Daniel Siderius, Cory Simon, ChemRxiv (2019).
  3. "High-throughput computational prediction of the cost of carbon capture using mixed matrix membranes," Samir Budhathoki, Olukayode Ajayi, Janice A Steckel, Christopher E WilmerEnergy & Environmental Science (2019).
  4. "Networks For Organic Reactions And Compounds," Bartosz A Grzybowski, Kyle JM Bishop, Bartiomiej Kowatczyk, Christopher E Wilmer, (2018).
  5. "Optimizing information content in MOF sensor arrays for analyzing methane-air mixtures," Jenna A Gustafson, Christopher E WilmerSensors and Actuators B: Chemical (2018).
Pittsburgh Supercomputing Center and Dept. of Physics, Carnegie Mellon University
Ph.D. in Chemistry, University of Pittsburgh, 1992
Summary:

Dr. Nicholas A. (Nick) Nystrom is the chief scientist of the Pittsburgh Supercomputing Center (PSC), a national computing center founded 1986 that is a joint effort of Carnegie Mellon University and the University of Pittsburgh. He joined PSC in 1992 as scientific programmer. He most recently served as interim director and senior research director. He has held the position of research physicist at Carnegie Mellon University since 2004. He received his Ph.D. in chemistry in 1992 from the University of Pittsburgh.

Dr. Nystorm is the architect, principal investigator (PI), and project director (PD) for “Bridges”, PSC’s flagship platform that was the first to successfully converge HPC, AI, and Big Data. He is also PI for the Data Exacell, a research pilot for enabling high performance data analytics on novel storage; co-PI for Open Compass, which brings emerging AI technologies to important problems in research; co-I for the Center for Causal Discovery, an NIH Big Data to Knowledge (BD2K) Center of Excellence; and co-I for Big Data for Better Health, which applies machine learning to lung and breast cancer research.

Dr. Nystorm's research interest includes data analytics, Big Data, causal modeling, graph algorithms, genomics, machine learning / deep learning, extreme scalability, hardware and software architecture, software engineering for HPC, performance modeling and prediction, impacts of programming models and languages on productivity and efficiency, information visualization, and quantum chemistry. Recent work has focused on enabling data-intensive research in domains new to HPC, scaling diverse computational science codes and workflows to extreme-scale systems, deep hierarchies of parallelism, advanced filesystems, and architectural innovations in processors and interconnects.

Most Cited Publications
  • "Identifying driver genomic alterations in cancers by searching minimum-weight, mutually exclusive sets," Lu, S., Lu, K., Cheng, S.-Y., (...), Nystrom, N., Lu, X., BIBM (2015).
  • "Bridges: A uniquely flexible HPC resource for new communities and data analytics," Nystrom, N.A., Levine, M.J., Roskies, R.Z., Scott, J.R., International Conference Proceeding Series (2015).
  • "Porting third-party applications packages to the Cray T3D: Programming issues and scalability results," Wimberly, F.C., Lambert, M.H., Nystrom, N.A., Ropelewski, A., Young, W., Parallel Computing (1996).
Recent Publications
  • "Identifying driver genomic alterations in cancers by searching minimum-weight, mutually exclusive sets," Lu, S., Lu, K., Cheng, S.-Y., (...), Nystrom, N., Lu, X., BIBM (2015).
  • "Bridges: A uniquely flexible HPC resource for new communities and data analytics," Nystrom, N.A., Levine, M.J., Roskies, R.Z., Scott, J.R., International Conference Proceeding Series (2015).
  • "Porting third-party applications packages to the Cray T3D: Programming issues and scalability results," Wimberly, F.C., Lambert, M.H., Nystrom, N.A., Ropelewski, A., Young, W., Parallel Computing (1996).
Phone: 
Mechanical Engineering & Materials Science, University of Pittsburgh
PhD, Ohio State University, 2003
Summary:

The overarching goals of our research is to develop and use multiscale simulation tools to understand, predict, and design novel materials for applications in energy conversion and storage, surfaces and interfaces, spectroscopy, and nanoparticles. Our group has extensive expertise in different levels of theories in computational materials design that span a wide range of accuracy levels and length scales, including force-field, density-functional theory, quantum Monte Carlo and quantum chemistry methods.

Specific Research Directions:

  1. Solar Cells
  2. Novel two Dimensional Materials: Graphene and Beyond
  3. Innovative Materials for Electrocatalysis
  4. Metal Oxidation
  5. Surfaces and Interfaces
  6. Ferroelectric Materials
  7. Raman Spectroscopy
  8. Van der Waals interactions
Most Cited Publications
  1. "Adsorption of Polyvinylpyrrolidone on Ag Surfaces: Insight into a Structure-Directing Agent," W. A. Al-Saidi, Haijun Feng, and Kristen A. Fichthorn, Nano Lett.,12, 997 (2012)
  2. "CO2 adsorption on TiO2(101) anatase: A dispersion-corrected density functional theory study," Dan C. Sorescu, Wissam A. Al-Saidi, and Kenneth D. Jordan, The Journal of Chemical Physics 135, 124701 (2011)
  3. "Oxygen Reduction Electrocatalysis Using N‑Doped Graphene Quantum-Dots," Wissam A. Saidi, J. Phys. Chem. Lett., 4, 4160 (2013)
  4. "An Assessment of the vdW-TS Method for Extended Systems," W. A. Al-Saidi, Vamsee K. Voora, and Kenneth D. Jordan, J. Chem. Theory Comput., 8, 1503 (2012)
  5. "Assessment of the performance of common density functional methods for describing the interaction energies of clusters," F.-F. Wang, G. Jenness, W. A. Al-Saidi, and K. D. Jordan, The Journal of Chemical Physics 132, 134303 (2010)
Recent Publications
  1. "Effects of CO2 Cover Gas and Yttrium Additions on the Oxidations of AlMg Alloys,"  N Smith, B Gleeson, W Saidi, A Kvithyld, and G Tranell.  Light Metals (2019)
  2. "Ultrafast Charge Transfer at CH2NH2Pbl2 and MoS2 Interface,"  W Saidi, Y Shi, and J Zhao.  APS Meeting Abstracts (2019)
  3. Equating Cu (111) Stepped Surface and Nanoparticle Oxidation Energetics: A Multiscale Computational Study,"  M Curnan, J Yang, and W SaidiAPS Meeting Abstracts (2019)
  4. "Is Defect Segregation Facile in the Grain Boundary of Methylammonium LEad Iodide?"  X He, W Saidi, and L Zhang.  APS Meeting Abstracts (2019)
  5. "Electrochemical Hydrogen Evolution Reaction of Supported Pt Nanoclusters on MoS2: Cluster Expansion Investigation,"  T Yang, T Tan, and W SaidiAPS Meeting Abstracts (2019)
Civil and Environmental Engineering, Carnegie Mellon University
PhD, California Institute of Technology, 2007
Summary:

Our research interest is focused on developing analytical and computational multiscale techniques, and applying these techniques to engineering and biomedicine. Some current application topics include (i) response of charged defects to electric fields in solid oxides and ferroelectrics for energy applications; (ii) mechanics of drug transport across biological membranes; (iii) electron transport in deformed biomolecules under stress; (iv) response of nanostructured materials under dynamic loading for impact and blast protection; (v) composite functional materials for high-temperature sensors and actuators for hypersonic aircraft; (vi) quantum mechanical calculation of electromechanical properties of nanomaterials (graphene, nanotubes, chalcogenides)

Most Cited Publications
  1. "Challenges and Opportunities for Multi-functional Oxide Thin films for Voltage Tunable RF / Microwave Components," Guru Subramanyam, Melanie W. Cole, Nian X. Sun, Thottam S. Kalkur, Nick M. Sbrockey, Gary S. Tompa, Xiaomei Guo, Chonglin Chen, S. Pamir Alpay, George A. Rossetti Jr., Kaushik Dayal, Long-Qing Chen, Darrell Schlom, Journal of Applied Physics 114, 191301 (2013)
  2. "Kinetics of phase transformations in the peridynamic formulation of continuum mechanics," Kaushik Dayal, Kaushik Bhattacharya, Journal of the Mechanics and Physics of Solids 54,1811 (2006)
  3. "A real-space non-local phase-field model of ferroelectric domain patterns in complex geometries," Kaushik Dayal, Kaushik Bhattacharya, Acta materialia, 55, 1907 (2007)
  4. "Graded ferroelectric capacitors with robust temperature characteristics," Mohamed Y El-Naggar, Kaushik Dayal, David G Goodwin, Kaushik Bhattacharya, Journal of applied physics 100, 114115 (2006)
  5. "Nonequilibrium molecular dynamics for bulk materials and nanostructures," Kaushik Dayal, Richard D James, Journal of the Mechanics and Physics of Solids 58, 145 (2010)
Recent Publications
  1. "A 3D phase field dislocation dynamics model for body-centered cubic crystals," Peng, Xiaoyao, Nithin Mathew, Irene J. Beyerlein, Kaushik Dayal, and Abigail Hunter. Computational Materials Science 171 (2020): 109217.
  2. "Effects of Polydispersity on Structuring and Rheology in Flowing Suspensions,"  E Rosenbaum, M Massoudi, and K DayalJournal of Applied Mechanics 86.8 (2019)
  3. "Designing soft pyroelectric and electrocaloric materials using electrets" F Darbaniyan, K Dayal, L Liu, P Sharma Soft matter 15 (2), 262-277
  4. "Disclinations without gradients: A nonlocal model for topological defects in liquid crystals." de Macedo, R.B., Pourmatin, H., Breitzman, T., Dayal, K.     Extreme Mechanics Letters 23, pp. 29-40. (2018).
  5. "Bond-level deformation gradients and energy averaging in peridynamics," Timothy Breitzmana, Kaushik Dayal, J. Mech. Phys. Solids 110,192, (2018).

Demystifying Nonequilibrium Statistical Mechanics

Speaker(s): 
David Rogers
Dates: 
Thursday, August 31, 2017 - 4:00pm to 5:00pm

Recent general results on the statistics of nonequilibrium processes have opened up old debates between the exact dynamical and informational viewpoints on probability.  Many of the good properties of equilibrium systems are not rigorously provable without assuming ergodicity.  It turns out those arguments are even more relevant, and more pernicious, when working in a dynamical context.  Even though nonequilibrium research predates traditional equilibrium thermodynamics, it is still seen by many as a vast, uncharted territory.  In this talk, I show how there is a growing...

Graphane as an Efficient and Water-Free Hydrogen Fuel Cell Membrane

  • By Aude Marjolin
  • 8 May 2017

Hydrogen powered fuel cell cars, developed by almost every major car manufacturer, are ideal zero-emissions vehicles because they produce only water as exhaust. However, their reliability is limited because the fuel cell relies upon a membrane that only functions in when enough water is present, limiting the vehicle’s operating conditions. 

Karl Johnson and his group have found that the unusual properties of graphane – a two-dimensional polymer of carbon and hydrogen – could form a type of anhydrous “bucket brigade” that transports protons without the need for water, potentially leading to the development of more efficient hydrogen fuel cells for vehicles and other energy systems. Graduate research assistant Abhishek Bagusetty is the lead author on their paper “Facile Anhydrous Proton Transport on Hydroxyl Functionalized Graphane”, recently published in Physical Review Letters. Computational modeling techniques coupled with the high performance computational infrastructure at the University’s Center for Research Computing enabled them to design this potentially groundbreaking material. 

Venkat Viswanathan's Research Featured in MIT News

  • By Aude Marjolin
  • 22 March 2017

Venkat Viswanathan was featured in MIT News for his research in battery technologies. In collaboration with researchers from MIT, Viswanathan is studying a new kind of electrolyte for "self-healing" lithium battery cells, which could lead to longer driving range, lower cost electric vehicle batteries. 

Structure-Activity Relations in Heterogeneous Catalysis – A View from Computational Chemistry

Speaker(s): 
Phillipe Sautet
Dates: 
Friday, March 17, 2017 - 9:30am to 10:30am

The understanding of the catalytic properties of nanoparticle catalysts and the design of optimal composition and structures demands fast methods for the calculation of adsorption energies. By exploring the adsorption of O and OR (R=OH, OOH, OCH3) adsorbates on a large range of surface sites with 9 transition metals, we propose new structure sensitive scaling relations between the adsorption energy of two adsorbates that are valid for all metals and for all surface sites.1 This opens the way for a new class of activity volcano plots where the descriptor is not an energy...

Pages