Dimitrios Maroudas - US grants

9501111 Maroudas This is a CAREER program with emphasis on both research and teaching in the area concerned with the reliability of metallic thin films used in device interconnections in integrated circuits. The research aspects of the program address the effects of thin-film chemical composition on the evolution of the microstructure and the propagation of damage in the metallic conductor under electric thermal and stress fields involved during thin-film processing and circuit operation. The program involves atomic-scale modeling to predict surface and interfacial thin-film properties and analysis of compositional effects on grain-structure evolution, the dynamics of precipitate formation and void propagation. The educational aspect of the program relies on computational materials science to offer the necessary tools to model the experimental observations and to introduce the results of these studies into graduate-level courses. ***

9713280 Aydil This project combines an integrated theoretical and experimental approach to the systematic investigation of effects of plasma processing conditions on the structure and properties of a-Si:H and nc-Si:H films during PECVD from SiH4/H2/Ar glow discharges. The project aims at obtaining fundamental information regarding key internal plasma variables that determine film properties, such as crystallinity, crystal size, hydrogen content, and defect density. The goal is to elucidate how deposited film properties are affected by the identity and flux of chemically reactive molecular fragments and ions arriving at the film surface. Atomic-scale computer simulations will be employed to study the interaction of radicals and molecular fragments (e.g., SiH, SiH2, SiH3, H) from the plasma with the film surface. Molecular-dynamics, molecular-statics, lattice-dynamics, and Monte Carlo simulators based on recently developed interatomic potential-energy functions, will be used to study plasma-surface interactions. Also, hybrid off-lattice kinetic Monte Carlo simulations will be used for full-scale dynamical simulations of the deposition process over realistic time scales for a range of processing conditions. Results of computer simulations will be compared with experimental data and the insights gained from the simulations used to guide new experimental studies and design new deposition strategies. %%% This research activity cuts across traditional boundaries between different disciplines including physics, chemistry, engineering, and materials science to address forefront issues in a field with high technological relevance. The nature of the research also provides an effective mechanism for educating students and postdoctoral scholars in addressing technologically important research problems using an integrated experimental and theoretical approach. The research will contribute basic plasma and materials science knowledge at a fundamental level to several aspects of advanced electronic/photonic devices and integrated circuitry. ***

0078711
Aydil

Chemically reactive gas plasmas are used widely for etching and deposition of thin films and enable a whole class of technologies in the microelectronics industry. Despite the wide spread use and importance of such plasmas, optimization of plasma processes and design of plasma reactors rely heavily upon trial-and-error experimentation. There is a strong need for fundamental understanding of the intricate and complex coupling between plasma physics, homogeneous and heterogeneous chemistry, and species transport in plasma reactors. In particular, interactions of ions and radicals produced in chemically reactive gas plasmas with surfaces exposed to the discharge remain among the least understood aspects of plasma processing technologies. This lack of knowledge on surface reaction mechanisms and kinetics is a major limitation to the predictive capabilities of plasma reactor models that aim to integrate the plasma physics with gas phase and surface chemistry.

A research strategy that integrates plasma and surface diagnostics with atomistic simulations is proposed to provide definitive conclusions about plasma-surface interactions during deposition of hydrogenated amorphous and nanocrystalline silicon films from SiH4/H2,/Ar glow discharges. Si film deposition is chosen as a prototypical chemical process because of its technological importance in the semiconductor industry. The proposed study aims at identifying the elementary surface chemical reactions that govern the plasma deposition mechanism, determining the corresponding reaction rates, and elucidating how these surface kinetic processes affect the evolution of the structure and composition of the surface. Such knowledge can only be achieved through synergistic analysis of the experimental and simulation results.

To this end, atomic-scale computer simulations will be employed to study the interactions of silane molecular fragments, H atoms, and energetic ions from the plasma with the deposition surfaces. For detailed mechanistic study of plasma-surface interactions, molecular-dynamics, molecular-statics, and Monte Carlo simulators have been developed based on interatomic potential-energy functions, which have been tested exhaustively to assess their validity in comparison with ab initio calculations and experimental data. In addition, ab initio calculations within density functional theory will be used to generate accurate chemical reaction energy surfaces and variational rate theory will be employed to calculate the corresponding reaction rates. Furthermore, hybrid off-lattice kinetic Monte Carlo simulations will be implemented for full-scale dynamical modeling of the plasma deposition process over realistic time scales. These computational studies will identify surface chemical reactions that occur on surfaces exposed to a chemically reactive plasma, analyze quantitatively the energetics and kinetics of these reactions, and elucidate the elementary steps of the plasma deposition mechanism. The results of the computer simulations will be compared with experimental data and the insights gained from the simulations will be used to guide new experimental studies and design new plasma deposition strategies.

In situ surface and plasma diagnostic methods will be used to study the phenomena occurring in the gas phase and on surfaces during film growth. Surface diagnostics will include in situ attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopy and in situ spectroscopic ellipsometry. ATR-FTIR will be at the heart of our experimental plan: The PI's have developed this technique in order to study surface physics and chemistry in a plasma environment. ATR-FTIR will be used to determine the growth surface composition as a function of the fluxes and energies of species incident onto the surface. The plasma gas-phase diagnostics will include various spectroscopic methods, such as infrared and visible emission spectroscopy, and line-of-sight threshold-ionization mass spectroscopy to detect and measure the radical energies and fluxes impinging on the surface.

The proposed research is pioneering in linking experimental in situ plasma and surface diagnostics with atomic-scale dynamical modeling and theoretical surface reaction analysis to establish fundamental mechanistic and quantitative understanding of deposition surface interactions with chemically reactive plasmas and how this interactions evolve during the deposition process. In addition, the proposed research will set the stage for developing an accurate chemical reaction database that can be utilized for equipment-scale plasma reactor modeling. Undertaking such a challenging research effort is particularly timely given the recent experimental and theoretical advances in the field.
The scientific underpinnings of plasma processing are multidisciplinary and cut across traditional boundaries between different disciplines including physics, chemistry, chemical and electrical engineering. Thus, the proposed fundamental study in plasma-surface interactions provides an ideal educational tool for training students and postdoctoral scholars in addressing technologically important research problems using an integrated experimental and theoretical approach.
***

0201319
Maroudas
Device interconnections in modern integrated circuits consist of metallic lines with cross-sections characterized by sub-micron length scales. Electromechanically-induced failure of such metallic lines is a major materials reliability problem in microelectronics. Failure is commonly mediated by the dynamics of microvoids that exist in these metallic lines. Void migration, growth, and morphological change are driven by electromigration, curvature-driven surface diffusion, and stress-induced surface diffusion, coupled with plastic flow in the strained metallic film. Fundamental understanding of such microstructural-scale dynamical phenomena and development of computational tools for their quantitative analysis are necessary for enabling engineering strategies to improve interconnect reliability.
Toward this end, the proposed research addresses systematically the complex, nonlinear void dynamics in ductile metallic thin films over the range of electromechanical conditions that interconnect lines are subjected to. A number of interrelated problems will be pursued that involve single- and multiple-void dynamics, including: (i) combined effects of electromigration and mechanical stress on the migration and morphological stability of single voids, (ii) current-induced wave propagation on single void surfaces, (iii) void-void interactions that may lead to void breakup and coalescence phenomena, (iv) plastic deformation mechanisms around evolving voids, and (v) the role of plastic flow in interconnect failure.
The proposed research plan emphasizes a self-consistent mesoscopic formulation of void surface evolution due to surface mass transport and plastic flow under the action of electric and stress fields, as well as systematic parametric studies to determine the onset of instabilities that may trigger failure modes. Computational implementation of the self-consistent model will be based on novel boundary-integral methods, standard finite-element methods, and recently developed methods for tracking moving interfaces. The predictive capabilities of this mesoscopic modeling will be enhanced by atomistic calculations of surface and interface properties according to many-body interatomic potentials. In addition, multi-million-atom molecular-dynamics (MD) simulations will be carried out to probe the nano-scale mechanisms that govern plastic deformation in the vicinity of voids in strained ductile metallic systems. Analysis of the MD results will provide the constitutive relations for plastic deformation required for the closure of the meso-scale problem.
***

Research:

An interdisciplinary research team, at four universities, is collaborating on this medium-size Information Technology Research (ITR) project aimed at systematically bridging the gap between microscopic descriptions of complex material systems and systems-level analysis of direct engineering importance. A mathematics-assisted computational methodology will be developed that will enable microscopic-level simulators to perform systems-level analysis directly, without the need to pass through an intermediate level description of the material system through macroscopic (partial differential or integro-differential) evolution equations. Specifically, an ensemble-averaged "coarse" time-stepper-based computational superstructure will be "wrapped around" state-of-the-art microscopic dynamic simulators, such as molecular dynamics, kinetic Monte Carlo, Lattice-Boltzmann or hybrid codes. This methodology will enable microscopic simulators to perform advanced systems-level analysis: stability, bifurcation, "coarse" integration, sensitivity, and control tasks, of complex, nonlinear distributed processes. The planned algorithms will run on massively parallel machines.

The computational framework will consist of the following basic elements: (i) choice of statistics of interest (e.g. distribution moments) for describing the coarse behavior; (ii) "lifting" of a macroscopic initial condition to an ensemble of consistent microscopic configurations; (iii) evolution over the same (short) time period of each initial microscopic configuration in the ensemble according to a microscopic simulator that embodies the best current description of the physical system; (iv) averaging ("restriction") over the ensemble of the evolved microscopic configurations to provide a macroscopic evolved system state; and (v) execution of the previous three steps over a finite set of macroscopic initial conditions. This new approach is robust in its implementation and portable in its range of scientific and engineering applications. It has general applicability to all systems for which a macroscopic description is conceptually possible, yet unavailable in closed form. It circumvents the difficulty in obtaining and closing such macroscopic models, while computationally extracting precisely the information that would be obtained by a macroscopic model, had the model been available in closed form. This provides the link between ITR and a spectrum of application areas.

Impact:

The impact of the research will be on establishing a powerful and general link between state-of-the-art microscopic-level simulations and fast systems level analysis capabilities. Although the research focuses on specific problems in heterogeneous hard materials and complex fluids, the computational framework is applicable to a broad range of complex systems, including biological systems, their processing and function. Since it has the potential to revolutionize engineering systems-level analysis, it could have educational impact as well as furthering advances in microelectronics, bioinformatics and nanotechnology.

This IGERT program is structured to provide a unique Ph.D. program in interdisciplinary research and education in Computational Science and Engineering (CSE). The vision is to educate students for whom working in interdisciplinary teams is the norm, and who have the ability to acquire knowledge, ways of thinking, and perspectives from other disciplines. The proposed IGERT PhD experience is different from one in a traditional discipline, and possibly unique among CSE programs in the USA. The IGERT PhD theses will be jointly supervised, and those students with a particular disciplinary orientation will share resources, knowledge, and approaches with IGERT students with other orientations. While a typical IGERT PhD thesis will still have a strong focus in a discipline, it will contain major elements of independent creative work in other disciplines relevant to the general problem area under study. IGERT students and faculty will work together in three Focus Groups: Microscale Engineering, Complex Fluids, and Computational Materials Science, to solve a wide range of important and timely problems that depend deeply on integration of information from the smaller scales to the larger scales. These multiscale problems require a strong foundation in both engineering and the mathematical and computational sciences. The curriculum ensures depth in one area and a significant exposure to high level courses in one or more ancillary areas. It includes new courses in atomic-scale computer simulation, and computing for high performance, to specifically address the multiscale nature of the Focus Group problems and their computational requirements. An internship is required to broaden and reinforce the interdisciplinary research experience, and a required series of workshops and seminars will give IGERT students a significant exposure to important aspects of career development and ethics.

IGERT is an NSF-wide program intended to meet the challenges of educating U.S. Ph.D. scientists and engineers with the multidisciplinary backgrounds and the technical, professional, and personal skills needed for the career demands of the future. The program is intended to catalyze a cultural change in graduate education by establishing innovative new models for graduate education and training in a fertile environment for collaborative research that transcends traditional disciplinary boundaries. In the fifth year of the program, awards are being made to twenty-one institutions for programs that collectively span the areas of science and engineering supported by NSF.

Hydrogenated nanocrystalline silicon (nc-Si:H) thin films grown by plasma-enhanced chemical vapor
deposition (PECVD) from feed gases containing silane (SiH4) and hydrogen (H2) have tremendous potential for electronic, optoelectronic, and photovoltaic device fabrication technologies. Plasma-surface interactions during PECVD and subsequent H2 plasma treatment of these films determine their structure and properties. The films may be either polycrystalline, where nanometer-size grains are separated by grain boundaries, or polymorphous where the nanocrystals are embedded in a hydrogenated amorphous Si (a-Si:H) matrix. Fundamental understanding of the plasma-surface interactions that govern the nucleation and growth of the nanocrystalline phase during deposition or post-deposition processing, as well as control of the nanocrystalline grain size distribution are essential for tailoring the electronic and optical properties of the deposited films.

This research aims at developing strategies for controlling the grain size and crystalline fraction in nc-Si:H
films formed through low-temperature PECVD from SiH4 heavily diluted in H2 or through post treatment of a-Si:H films with H atoms created by plasma dissociation of H2. Toward these goals, the PIs propose a research plan that integrates in situ plasma and surface diagnostics with atomic-scale simulations. They seek a fundamental and quantitative understanding of the role of hydrogen in the nucleation and growth of nanocrystalline silicon films that will aid in manipulating synthesis methods and choosing plasma-processing parameters to gain a better control over the film properties than is currently possible. As a result, the proposed study will set the stage for establishing quantitative relationships between the film's structure (e.g., grain size and crystalline fraction) and plasma processing parameters, such as the H flux and the substrate temperature.

The proposed experimental work will focus on synthesizing silicon films containing nanocrystals through
H-atom post treatment of a-Si:H films deposited by PECVD. Fluxes of H atoms will be measured using line-of-sight threshold-ionization mass spectrometry. In situ multiple total internal reflection Fourier transform infrared (MTIR-FTIR) specroscopy will be used to detect silicon hydrides in the growing film and on its grain boundaries. High-resolution transmission electron microscopy (HRTEM), X-ray diffraction (XRD), and Raman spectroscopy will provide information on the grain sizes and grain-size distribution, as well as crystalline fraction; spectroscopic ellipsometry will be used in situ during deposition and post treatment to monitor the evolution of these same parameters. In conjunction with the experimental work, molecular-dynamics (MD) simulations of a-Si:H film growth and H2 plasma post treatment will be carried out aiming at both fundamental understanding of the growth and crystallization mechanisms and comprehensive identification of chemical reaction and diffusion processes for subsequent quantitative energetic and rate analysis. The resulting reaction/diffusion database will be used as input for implementing hybrid off-lattice kinetic Monte Carlo (KMC) simulations that are capable of capturing the long-time-
scale dynamics of silicon film growth and H2 plasma post treatment. The computational results will be
compared directly with the experimental data; the insights gained from the simulations will be used to guide new experimental studies and design new deposition strategies.

Intellectual Merit - The proposed research is pioneering in linking experimental diagnostic measurements and structural characterization analyses with computational atomic-scale studies of chemical reactions and crystallization mechanisms. The research is particularly timely given our recent developments of in situ experimental techniques for monitoring plasma-surface interactions and atomic-scale simulation tools. The PIs anticipate that their research findings will enable systematic engineering strategies for controlling thin-film crystallinity and the grain size distribution of nanocrystalline silicon films, which in turn determine the films' electronic and optical properties. In addition, they expect that their research strategy and methodology will be applicable to studying the growth and processing of various other technologically important materials.

Broader Impact - The scientific underpinnings of nanostructured materials synthesis and thin-film deposition & processing are multidisciplinary and cut across traditional boundaries between physics, chemistry, chemical engineering, materials science, as well as applied and numerical mathematics. Thus, the proposed systematic study of silicon thin-film deposition and post-deposition processing provides ideal means for training students to address technologically important problems using an integrated, state-of-the-art experimental and computational approach. The results of the research will be disseminated broadly in the physics, chemistry, electronic materials, and plasma engineering communities through publications and conference presentations. The proposed research has the potential to enable technological advancements in low-temperature plasma deposition of nc-Si:H films which will have tremendous impact on fabrication of solar cells for renewable energy production and flexible display manufacturing for consumer electronics.

Research Objectives: A Multi-University/Industry/NIST team will address the development and integration of mesoporous, ultra-low dielectric constant films for semiconductor devices. Continuation of the historical trend of reduced device dimensions requires materials with dielectric constants (k) of less than 2.4 that can survive the structural and mechanical demands of integration. Moreover, at dimensions less than 70 nm, techniques that offer control over long range order, pore orientation and patterning at multiple length scales are required for practical integration schemes. A new approach offers these possibilities. The technique involves the infusion and selective condensation of metal oxide precursors within one domain of highly ordered block copolymer templates using supercritical (SC) carbon dioxide as the reaction medium. The template is then removed to produce the mesoporous oxide. By separating template preparation from oxide condensation, the block copolymer architecture can be manipulated at the local level by domain orientation and alignment using surface and external fields and at the device level by lithographic patterning prior to precursor infusion. Watkins (UMass) will coordinate the NIRT Team and lead the development of highly ordered mesoporous films in SC CO2. Ober (Cornell) will lead the development of templates for direct patterning by photolithography. Burkett (Amherst College) will characterize film structure and composition using solid state NMR. Maroudas (UMass) will develop models to relate film architecture to mechanical properties. Lin (NIST) will lead the development of new metrology tools for the analysis of patterned, highly ordered films. Schulberg from Novellus Systems, a leading semiconductor equipment company, will lead process development and scale-up efforts to full process wafers (200 and 300 mm) and develop post-processing strategies and integration schemes.

Broad Impact: Successful preparation of viable low k films will have an enormous near term impact on semiconductor manufacturing, a $100 billion/yr industry. The approach also provides a realizable technology platform for other metal oxide nanostructures including sensors, photonic materials, data storage arrays and separation media. Throughout the program, postdoctoral fellows, graduate and undergraduate students will acquire fundamental skills in a multidisciplinary environment that fosters an awareness of the demands of technology implementation. The partnership of a diverse team of PIs from Universities, Colleges, and Industry provides important opportunities for mentoring women and undergraduates from four-year institutions and advanced training of post-docs at the University/National Laboratory interface.

Monson, Peter A., et al
U of Massachusetts - Amherst

"A Multiprocessor Computing System for Nanoscale Science and Engineering Research in Chemical Engineering."

This grant provides funding for the purchase of a 64-processor parallel computer system for modeling research in nanoscale science and engineering in the Chemical Engineering
Department at the University of Massachusetts. This computing facility will allow the study of large model systems across multiple length and time scales, as well as systematic parametric analyses using a range of modeling techniques including molecular computer simulation and quantum chemistry. The equipment will serve the computation needs of eight research projects in the groups of five faculty. Peter Monson's group will use the new facilities for research projects on fluids confined in nanoporous materials, solid-fluid phase equilibrium and modeling the growth of nanoporous materials. Dimitrios Maroudas' group will use the equipment for their research on multiscale modeling of growth, processing and reliability of electronic materials. Phillip Westmoreland's group will use the facilities for their work in applying computational quantum chemistry in reaction engineering. In addition adjunct professor Scott Auerbach's group will use the facilities for his work on modeling adsorption and reaction in zeolite molecular sieves. Jeffery Davies's group will use the facilities for his work on modeling transport in free
surface flows with application in microfluidics.

Broader Impact: A predominant theme among the research projects to be supported by the new computing facilities is fundamental nanoscale science and engineering research in areas where there is a close connection with practical application. As an example, the development of new types of porous materials with nanoscale properties tailored for specific applications is a major area of research throughout the world. Understanding of how the collective behavior of adsorbed molecules is influenced by the nanostructure of the porous material can contribute significantly in this effort. The PIs are approaching the point where adsorption experiments can be accompanied by a much more sophisticated understanding of the structure at small length scales. Peter Monson's project in this area could provide a foundation for new approaches to the characterization of porous materials. The range of impact extends across the range of applications of porous materials from traditional areas such as adsorption and catalysis to emerging nanotechnology applications which exploit details of the small scale structure.

Research in the department has consistently had a strong educational component through the involvement of graduate students, postdoctoral scholars and undergraduates. The equipment requested will be used by 15 graduate students, 8 postdoctoral researchers as well as undergraduates engaged in independent study projects. The junior researchers involved will learn important techniques in parallel computation for engineering applications. The faculty involved have an established record of bringing nanoscale science and engineering modeling into the Chemical Engineering curriculum and these activities will be supported by the new facilities.

ABSTRACT

National Science Foundation

Proposal Number: CTS-0613629 / 0613501
Principal Investigator: Aydil, E.S. / Maroudas, D.
Affiliation: University of Minnesota / University of Massachusetts-Amherst
Proposal Title: Collaborative Research: Plasma-Surface Interactions in Hydrogen Plasma-Induced Transitions from Carbon Nanotubes to Diamond Nanostructures

Nanostructured thin films of group IV materials, such as carbon nanotubes (CNTs), silicon, germanium, and diamond have a broad range of existing and potential applications in solar cells, biological or chemical sensors, filters, heat sinks, high-power semiconductor devices, and molecular electronics. All of these films are grown by plasma deposition from gases such as SiH4, CH4 and GeH4; a plasma is an ionized gas consisting of electrons, ions, and reactive radicals and is created by application of radio-frequency electric fields to low-pressure gases. Nanostructured Si, Ge, and C films are produced only when the corresponding feed gases are heavily diluted in H2 with copious amounts of atomic H present in the plasma.

Fundamental understanding of the plasma-surface interactions that govern the nucleation and growth of these films is essential for tailoring their properties. Accordingly, the goal of the proposed research is to investigate the role of plasma-surface interactions, and specifically the role of H, in the plasma deposition of CNTs and in the H2 plasma-induced CNT-to-diamond transition. We ask whether CNTs, carbon nanofibers, and hydrogenated amorphous carbon produced by plasma deposition can be transformed into diamond at low temperatures by exposure to H atoms formed by plasma dissociation of H2. Toward this goal, we propose a research plan that integrates plasma and surface characterization experiments with atomic-scale simulations. The computational results will be compared with the experimental data and the insights gained from the simulations will be used to guide new experimental studies. Plasma-surface interactions and the effects of these interactions on the film properties are among the least understood aspects of plasma processing. There is a crucial need to complement empirical process development and characterization with systematic analysis of the key fundamental processes. To this end, the proposed research aims to link plasma and surface diagnostic measurements and structural characterization with computational atomic-scale studies of chemical reactions and crystallization mechanisms to address technologically important and scientifically interesting phenomena, namely, growth of CNTs and structural transitions to diamond of CNTs and other carbon forms.

The proposed project cuts across traditional boundaries between physics, chemistry, chemical engineering, materials science, as well as applied and numerical mathematics. Thus, it provides ideal means for training students to address technologically important problems using an integrated, state-of-the-art experimental and computational approach. The PIs involve undergraduate students in research, particularly encouraging students who are underrepresented in science and engineering, and disseminate broadly the research results in the physics, chemistry, electronic materials, and plasma engineering communities. We expect that our research strategy, methodology, and results will be applicable to studying the growth and processing of other group IV materials and their alloys, such as Ge, Si/Ge, and SiC,and potentially enable technological advancements in low-temperature plasma deposition of group IV films, which have a variety of applications in our daily lives.

This project was funded through the NSF/DOE Partnership in Basic Plasma Science and Engineering.

1033179
Ford

This project provides funding for the purchase of a 32-processor, 192-core computer cluster for research in molecular and materials modeling in the Chemical Engineering Department at the University of Massachusett, Amherst.

Intellectual Merit: This computing facility allows the study of large model systems across multiple length and time scales, as well as systematic parametric analyses using a range of modeling techniques including molecular computer simulation and quantum chemistry. The equipment will serve the computation needs of at least seven research projects in the groups of five faculty members. David Ford's group will use the cluster for classical density functional theory calculations on solid-fluid equilibrium and also for stochastic modeling of colloidal self-assembly processes. Peter Monson's group will use the new facilities for research projects on the dynamics of fluids confined in porous materials. Dimitrios Maroudas' group will use the equipment for their research on multiscale modeling related to the surface engineering of metals and semiconductors and plasma processing of carbon nanostructures. Furthermore, several collaborative projects across the groups will be supported. T.J. (Lakis) Mountziaris works with Maroudas on modeling the doping and synthesis of core/shell semiconductor nanocrystals, while Scott Auerbach works with Monson to model the self-assembly of ordered nanoporous materials, specifically zeolites.

Broader Impact: A commonality among the research projects to be supported by the new computing facilities is fundamental research in molecular and materials modeling in areas where there is a close connection with practical application. As an example, the development of new types of porous materials with properties tailored for specific applications is a major area of research throughout the world. Understanding of how the collective behavior of adsorbed
molecules is influenced by the microstructure of the porous material can contribute significantly in this effort. The investigators have reached the point where adsorption experiments can be accompanied by a much more sophisticated understanding of the structure. Monson's projects in this area could provide a foundation for new approaches to the characterization of porous materials. The range of potential impact extends across the range of applications of porous materials. Similar connections to application exist for all of the fundamental research projects to be impacted by the new facilities.

Research in the department has consistently had a strong educational component through the involvement of graduate students, postdoctoral scholars and undergraduates. The equipment requested will be used by 20 graduate students and 6 postdoctoral researchers, as well as undergraduates engaged in independent study projects. The junior researchers involved will learn important techniques in parallel computation for engineering applications. The faculty involved have an established record of bringing molecular and materials modeling into the Chemical Engineering curriculum and these activities will be supported by the new facilities.