(4cx) Discovering New Self-Assembling Materials Through High-Throughput High-Performance Computation

The self-assembly of nanoscale components is one of the most promising routes for the controlled microfabrication of smaller and smaller devices. An expanding array of new techniques to nano-engineer materials is generating a rich design space for creating nanoscale components, with designed electronic, optical, mechanical, or transport properties.  These materials can have applications in catalysis, drug-delivery, new optical materials, metamaterials, and microelectronics.

However, there are many open questions in self-assembly.  How can we self assemble materials with more complexity?  What forms of complexity are accessible and what are the pathways by which they assemble?  And also, if a complex structure forms somewhere in the design space of a material, how do we find it?

In my research, I use and develop theoretical and computational tools to explore the design space of self-assembled materials.  In my PhD dissertation under Prof. Sharon Glotzer of the University of Michigan, I studied the self-assembly of polymer-tethered nanoparticles in exotic phases and the self-assembly of terminal colloidal clusters with controllable structure. I also developed GPU-accelerated simulation tools, and a mathematical method for modeling arbitrarily shaped particles.

For my postdoctoral research, I am investigating how high-throughput computation can be used to rapidly discover new types of complex structures.  Increasing computational power in the form of massively parallel supercomputers and GPU computing has enabled the ability to run massive parameter searches using simple models for interacting nano-scale components.  At the Computation Institute at Argonne National Laboratory I have been researching how these searches should be organized and how the output of these searches can data-mined for new structures never identified before.  By integrating techniques such as shape matching and machine learning, I have found previously unidentified complex structures in relatively simple systems that may well be realizable in experiment. 

In my research program, I aim to develop new methods for coupling machine learning and pattern recognition techniques with high-throughput computation to accelerate the discovery of complex soft materials.  By rapidly amassing data and forming phase diagrams, we can focus experimental effort towards the parts of design space where novel structures will assemble and advance understanding as to what drives self-assembly of the simple versus complex, and ordered versus disordered systems.

C.L. Phillips, G.A. Voth, "Discovering crystals using shape matching and machine learning," Preprint, 2013

C.L. Phillips, E. Jankowski, B.J. Krishnatreya, K. Edmond, D. Pine, S.C. Glotzer, In Preparation, 2013

R. Marson, C.L.Phillips, J.A. Anderson, S.C. Glotzer, In Preparation, 2013.

C.L. Phillips, J.A. Anderson, G. Huber and S.C. Glotzer, “Optimal Filling of Shapes,” Phys. Rev. Lett, 108, 198304 (2012)

C.L. Phillips, E. Jankowski, M. Marval and S.C. Glotzer, “Self-assembled clusters of spheres related to spherical codes,” Phys. Rev. E, 86 (4) 1124 (2012). 

C. L. Phillips and S.C. Glotzer, “Effect of nanoparticle polydispersity on the self-assembly of polymer tethered nanospheres,” J. Chem. Phys., 137 (10) 104901 (2012).

TD Nguyen, CL Phillips, JA Anderson, SC Glotzer, “Rigid body constraints realized in massively-parallel molecular dynamics on graphics processing units,” Computer Physics Communications182(11), 2307-2313 (2011).

CL Phillips, JA Anderson, SC Glotzer, “Pseudo-random number generation for Brownian Dynamics and Dissipative Particle Dynamics simulations on GPU devices,” J. Comp. Physics 230(19), 7191-7201 (2011). 

C.L. Phillips, C.R. Iacovella and S.C. Glotzer, “Stability of the double gyroid phase to nanoparticle polydispersity in polymer-tethered nanosphere systems,” Soft Matter 6, 1693 – 1703, 2010.

C.L. Phillips, R. Magyar, P.S. Crozier, “A two-temperature model of radiation damage in a-quartz,” J. Chem. Phys., 133 (14) 144711 (2010)

C.L. Phillips, P.S. Crozier, “An energy-conserving two-temperature model of radiation damage in single-component and binary Lennard-Jones crystals,” J. Chem. Phys., 131 (7) 074701, (2009)