Partnership on the Dynamics of Heterogeneous and Particulate Materials

A Partnership for Research and Education in Materials (PREM) has been established between the City College of New York (CCNY) with PI Prof. Jeff Morris (Chemical Engineering) and the University of Chicago MRSEC, where the co-PI is Prof. Sidney Nagel (Physics).  The program is interdisciplinary, with PI Morris and co-PI Prof. Mark Shattuck (Physics) joined by Profs.Joel Koplik (Physics),Ilona Kretzschmar and Raymond Tu (Ch. E.), Charles WatkinsandTaehun Lee (Mechanical Engineering). 

Goals:

Our goals are: 1. to provide the highest quality research and education opportunities in material dynamics and 2. to use CCNY’s diverse and high-quality student body and research university status to increase participation of under-represented groups in materials science. We study material dynamics, with potential for major impact in many fields.

Developing Methodology for Description of Material Dynamics:

The focal topic of the research effort is the dynamics of material synthesis, an area that is both a crucial and poorly understood aspect in materials science. The simulation and modeling of dispersed systems are CCNY strengths, which mesh well with the central Chicago MRSEC goal of deriving design principles for next-generation materials. A number of material formation processes, including assembly from finely divided particles due to deposition processes from drops, are far from equilibrium. Even when the ultimate assembled structure is an equilibrium structure, the demands of economics require rapid manufacturing of materials, and it is thus essential to promote the assembly through non-equilibrium forcing. Far from equilibrium conditions render modeling of material processing in heterogeneous systems difficult. In these cases, numerical simulation techniques based on understanding of dynamics of the discrete components of the mixture provide an avenue to understanding of the underlying physics. The controlling parameters can be identified, and the simulation results support development of highly desirable constitutive models and bulk modeling. The overarching goal of the research in the CCNY-Chicago PREM is thus to develop methodology for description of material dynamics, with potential for major impact across many fields.

Scope of Work:

The scope of the activities spans a range of scales; from condensation at the molecular scale to continuum modeling of granular flows. The studies are linked through the pervasive observation that the development of emergent macroscopic behavior at larger scales is strongly influenced by discreteness and heterogeneities at the microscale. Simulation and analysis of the emergent behavior through tools of statistical physics, allow us to understand how macroscopic phenomena arise from discrete-particle dynamics. We choose to focus on material dynamics because this is both a crucial and poorly understood aspect in materials science. We describe a number of material formation processes including assembly from finely divided particles or biomolecules, or due to deposition processes from drops. We will examine self-assembly processes, droplet deposition by ink jet to print electronic materials and 3D structures, as well as more classical operations. The latter include processing of paste suspensions and granular media to make ceramics, propellants, batteries and other high-technology materials. Heterogeneous and dispersed particulate material dynamics are notoriously difficult to model, as the interactions between finely divided particulates affect macroscopic material properties, and the microscopic objects (particles) are less uniform than those in molecular systems. The particular mission of the CCNY team is to develop methods allowing simulation and modeling of the systems of interest. The work will use close interaction with experiment to develop and validate effective simulation tools, which probe phenomena in the flow and assembly processes encountered in making novel materials. Areas in which CCNY has leading expertise in simulation are molecular dynamics (Koplik), colloids and suspensions by Stokesian Dynamics and lattice-Boltzmann methods or LBM (Morris), multiphase and gas-liquid LBM (Lee ) and discrete-element method for granular systems (Shattuck); Morris and Shattuck also have established expertise in constitutive modeling and its application to bulk flow modeling of suspensions and granular media, with much of this work coupled to discrete simulations.  This array of problems divides naturally into thre research focus areas:  IRG 1:  Vapor-liquid and Gas-liquid Systems (Investigators - J. Koplik, T.Lee, C Watkins;  Students - K. Connington, K. Gui, M. Miskin);  IRG 2:  Novel Assembly Processes (Investigators - I. Kretzschmar, R. Tu; Students- L. Leon, J. Lenis);  IRG 3:Particulate Systems (Investigators - J.  Koplik, J. Morris, M Shattuck; Students - S.S. Ashwin, A. Hubbard, E Nazockdast, P. Mirbod, K. St Clair).   

Synergy:

 The CCNY-Chicago PREM combines strengths of CCNY in simulation and modeling with the Chicago expertise in experiments and theory to develop design principles for next-generation materials.  The research focuses on dynamics in heterogeneous and particulate systems. The team studies: 1) droplets during impact, 2) novel assembly techniques for micron sized particles and bio-molecules, and 3) dynamics of assembly for colloids and granular systems.

Training Scientists:

The CCNY PREM vision is to provide highest quality research and education opportunities in materials science through a student-centered program.  The excitement of the discovery process is used to encourage participation, while extensive mentoring and education in the culture of the scientific enterprise is provided to maximize participants' potential.  Students of all levels ranging from high school to post doctorate benefit from the 360° professional development initiatives designed and implemented by CCNY PREM faculty.  Experienced CCNY faculty design advanced course work and curricula, novel recruitment programs, leading edge research and mentoring programs all with the focus of providing students  well rounded experiences in academia and industry  so that they may move forward equipped with the intellectual and professional resources to advance to the next level in their careers.

 The PREM funding is currently supporting six doctoral students working on a range of problems.  *Kai Gu is working with Profs. Watkins and Koplik on a hybrid simulation method for condensation processes at nanometer scale; Lorraine Leonis working with Prof. Tu on assembly of biomolecules at interfaces; *Luz Amaya is working with Prof. Lee on lattice-Boltzmann simulation of bubble and drop formation in microchannel flows; Ehssan Nazockdast is working with PI Morris on theory and simulation of the microstructure in dense colloidal suspensions in shear flow; Samaneh Farokhirad is working with Prof. Lee on LBM simulaion of droplets under sheer flow;  Nneoma Ezeude is working with PREM Affliate Prof. George John on new biobased amphiphiles as molecular gelators.  Three post-doctoral fellows have been brought on-board since the PREM commenced, Dr. Ashwin Selvaraganwho did his PhD at the Indian Institute of Science (Bangalore), Dr. Kevin Connington who received his PhD from Johns Hopkins University, andDr. Parisa Mirbod who completed her PhD at The City College of New York.  Ashwin is working primarily with Prof. Shattuck on jammed packing structures,  Kevin is working with Profs. Lee, Koplik, and Morris on a novel Lattice-Boltzmann solver for three-phase systems (gas-liquid-solid), while Parisa is working with PI Morris on addressing the issue of wear induced by flow of slurries and suspensions on solid boundary materials.   PREM also supports four Undergraduate Research Fellows.  Aleksey Ruditskiy and Jessica Lenis who participated in the Chicago summer REU program, are continuing their work under the guidance of Prof. Kretzschmar at CCNY and continue to visit UChicago during the summers. Neslihan Saylik is working with Dr. Morris on rheology and jetting experiments.  Kyon St. Clairis working with Dr. Morris on designing a flow apparatus for particle-ladden fluids and designing experiments on particle ladden fluids.

(*These students recently completed their final examinations and have earned their PhD.)

Undergraduate Curriculum Advancement:  The PREM team has substantial experience in development of courses in materials-related fields. Kretzschmar has been active in this effort since beginning at CCNY in 2004, and has taken a leadership role in bringing the exciting world of nanomaterials to the undergraduate curriculum in science and engineering. She directed a Nanoscale Undergraduate Education program over the last two years involving also Koplik, Morris and Tu among a total of 13 participating faculty; the program has developed both a survey lecture course and a laboratory course in nanomaterials which spans synthesis, characterization, applications, and ethical issues. This course is an example of how the team brings its expertise to the undergraduates. Kretzschmar is the curriculum coordinator of the PREM and will guide efforts to enhance the materials-related offerings in both engineering and science, and will spearhead efforts to determine the feasibility of bringing a materials science major to the CCNY Schools of Engineering and Science. At the graduate level, PREM senior personnel have developed a number of courses. These include Koplik’s “Molecular simulation” which is now a highly-subscribed elective, Shattuck’s “Granular Materials”, Lee’s “Advanced Topics in Fluid Mechanics – Interfacial Dynamics and Transport Phenomena” and Morris’s “Particulate two-phase flow”. In connection with a recent IGERT program in soft materials, these courses have been made regular offerings and the PREM participants will benefit from these courses and others proposed. Koplik and Morris will develop a course in nonequilibrium statistical mechanics through the PREM support. This will provide critical foundation for more advanced coursework to be developed. For example, the soft materials laboratory in Chemical Engineering will be complemented by development of a course in “Computational soft materials” to be developed under PREM support, which will expose a range of simulation tools, focusing on dynamical methods which allow insight to the role of heterogeneity on bulk behavior. Through the City University, students throughout the system may take these courses (as may Columbia University students, and this is a regular occurrence), thus expanding their value. University of Chicago REU (Research Experiences for Undergraduates) - Summer 2011 Program Six CCNY undergraduates in Chemical Engineering and Physics have been selected to participate in the summer 2011 Chicago MRSEC REU program: Stanely George, Arash Nowbahar, Kyle Lawlor, Xiaohong Zhuang, Jessica Lenis, and Alex Ruditskiy.  Students will intensively explore topics during the summer in Chicago and come back to their home labs at CCNY to continue their studies.  Professional Development for High School Educators:   PEPSE: Partnership in Experimental Physical Science Education is an initiative to create collaborative partnerships between the CCNY PREM research community and local high schools.  The goals of the partnership are to increase access to research training for teachers and students, to promote collaborative teaching and learning projects in local NYC high schools, to increase awareness of Materials Research, to inform students of post secondary science and engineering opportunities, and broaden the participation of underrepresented groups in Science and Engineering programs.  The current list of activities under this initiative include: Professional Development courses for High School Teachers   - Download July 2011 Application , Teaching Fellows program, classroom visit, and visiting labs. High School Research Internship: The focus of this outreach is to bring high school students into the research effort, and to use this as an opening to invite broader participation in STEM. The program consists of three different modules. First, an intense one-week program or "camp" focused on a single technique.  The second module allows the students a chance to get oriented to the research over a 4-8 month period, so that they can make optimal use of the intensive third module. During the summer, students in the 3rd module spend 10-20 hours per week finishing their project, culminating in a research paper which will be submitted to the Intel Talent Search, and other local competitions.   In addition to these research experience programs, we plan on offering visiting science labs to local NYC high schools, and teacher continuing education science courses to broaden the impact of our high school program and increase program sustainability. 

A CCNY-UChicago PREM website has been created in an effort to reach the broader community.  The website showcases research, education, recruitment, and outreach activities carried out by CCNY-UChicago PREM faculty, students, and affiliates.  The educational component of the website will be expended to include video workshops, video lab demonstrations, lecture notes, k-12 education resources, career exploration, research simulations, and other interactive learning activities.  The goal of the website is to serve as a valuable resource for participants of all levels including the general public. 

Publications:

Books authored

1.    E. Guazzelli, & J. F. Morris (2011). A Physical Introduction to Suspension Dynamics. To appear Nov. 2011.  Cambridge University Press. ISBN: 9780521193191 (hard cover) ISBN: 9780521149273 (paperback).

Archival refereed publications

1.    E. Nazockdast & J. F. Morris, (2011). "Microstructural theory and rheological analysis for concentrated colloidal dispersions." Submitted to J. Fluid Mech.

2.    J. Peixinho, P. Mirbod & J. F. Morris, (2011). "Free surface flow between two horizontal concentric cylinders." Submitted to Phys. Fluids.

3.    L. Amaya-Bower and T. Lee, (2011). "Lattice Boltzmann Simulations of Bubble Formation in a Microfluidic T-junction," Philosophical Transations of Royal Society A 369: 2405-2413.

4.    L. Amaya-Bower and T. Lee, (2011). "Numerical Simulation of Single Bubble Rising in Vertical and Inclined Square Channel using Lattice Boltzmann Method." Chemical Engineering Science 66: 935-952.

5.    M. Min and T. Lee, (2011). "A Spectral Element Discontinuous Galerkin Lattice Boltzmann Method for Nearly Incompressible Flows," Journal of Computational Physics 230: 245-259 (2011).

6.    X. J. Cao, H. Z. Cummins, & J. F. Morris, (2011). "Simulation of hydrodynamic and interparticle potential effects on aggregation of colloidal suspensions." Submitted to J. Colloid Interface Sci.

7.    Gu, K., Watkins, C.B., and Koplik, J., (2010). "Molecular Simulation of Equilibrium Liquid-vapor Interphase with Solid Substrate." Fluid Phase Equilibria, 29:  pp. 77-90. 

8.    Gu, K., Watkins, C.B., and Koplik, J., (2010). "Multiscale Molecular Simulations of ArgonVapor Condensation onto a Cooled Substrate with Bulk Flow." Physics of Fluids, 22: 112002, 20 pages.

9.    K. Humphry, P. M. Kulkarni, D. A. Weitz, J. F. Morris, & H. A. Stone, (2010). " Axial and lateral particle ordering infinite Reynolds number channel flows." Phys. Fluids 22, 081703.

10.    L. Amaya-Bower and T. Lee, (2010). "Single Bubble Rising Dynamics for Moderate Reynolds Number using Lattice Boltzmann Method," Computers and Fluids 39: 1191-1207.

11.    Leon, L.F; Logrippo, P; Tu, R.S., (2010).  "Self-Assembly of Rationally Designed B-Sheets Under 2-D Confinement"Biophysical Journal, 99, 2888-2896.

12.    S. Shojaei-Zadeh, A. Couzis,  J. F. Morris & C. Maldarelli (2010) Highly Crosslinked Poly(dimethylsiloxane) Microbeads with Uniformly Dispersed Quantum Dot Nanocrystals. Submtted to Chemistry of Materials.

13.    S. Shojaei-Zadeh & J. F. Morris (2010) Probing particle transport in closed-streamline flows with microfluidic devices. Submitted to Phys. Fluids.

14.    T. Lee and L. Liu, "Lattice Boltzmann Simulations of Micron-scale Drop Impact on Dry Surfaces," Journal of Computational Physics 229: 8045-8063 (2010).

15.    X. J. Cao, H. Z. Cummins & J. F. Morris (2010)  Structural and Rheological Evolution in Particulate Gels.  Soft Matter 6, 5425-5433.

16.    X. Wang, W.W. Carr, D.G. Bucknall, & J. F. Morris (2010) High-shear-rate capillary viscometer for inkjet inks. Rev. Sci. Inst.81, 065106.

17.  Guo-Jie Gao, Jerzy Blawzdziewicz, Corey S. O’Hern, and M. D.  Shattuck (2009) “Experimental demonstration of nonuniform frequency distributions of granular packings.”, Physical Review: E 80, 061304.

18. Lin Lu and Taehun Lee (2009)  “Wall free energy based polynomial boundary conditions for two-phase lattice Boltzmann equation.”,International Journal of Modern Physics, 20(11), 1749-1768 19. Kai Gu, Charles B. Watkins, and  Joel Koplik (2010)  “Atomistic hybrid DSMC/NEMD method for nonequilibrium multiscale simulations.”, Journal of Computational Physics, 229(5),1381-1400 20.  Kai Gu, Charles B. Watkins, and Joel Koplik (2010)  "Molecular dynamics simulation of the equilibrium liquid–vapor interphase with solidification", Fuild Phase Equilibria, 297(1), 77-89 21. Jorge Peixinho. Prasad U. Karanjkar, Jae W. Lee, and Jeffrey F. Morris (2010)  “Rheology of Hydrate-forming Emulsions” Langmuir.