Professional Letter

Applying Molecular Modeling and Computational Chemistry

An AIChE Topical Conference:
Miami Beach FL, November 15-20, 1998

Conference co-chairs:

Kenneth R. Cox (Ohio State University)
Peter T. Cummings (University of Tennessee and Oak Ridge National Laboratory)
Phillip R. Westmoreland (University of Massachusetts Amherst)

Co-Sponsored by:

AIChE programming organizations:
Area 1a - Thermodynamics and Transport Properties (Engineering Sciences and Fundamentals)
Area 1d - Transport Processes (Engineering Sciences and Fundamentals)
Area 2e - Adsorption and Ion Exchange (Separations)
Group 4 - Education
Area 8a - Polymer Engineering & Sciences (Materials Engineering & Sciences Division)
Area 8e - Electronic and Photonic Materials (Materials Engineering & Sciences Division)
Group 9 - Environmental Division
Area 10a - Systems and Process Design (Computing & Systems Technology Division)
Area 16e - New Technology and Development (Fuels & Petrochemicals Division)
Group 20 - Catalysis and Reaction Engineering Division
Research and New Technology Committee
American Chemical Society (Industrial and Engineering Chemistry Division, Physical Chemistry Division)
American Physical Society (Division of Condensed Matter Physics)
Materials Research Society

Molecular modeling has reached a level of sophistication and accuracy that makes it an increasingly essential and highly useful tool for chemical engineers. At the same time, the methods, capabilities, and limitations are often not yet well known across our profession. This AIChE Topical Conference, held as part of the 1998 AIChE Annual Meeting, was created to advance the field and to educate potential users in industry and academia, focusing on applications and new developments through a short course, plenary sessions, contributed papers, and interactive posters. It is intended to serve the expert user, those who need to understand possible uses and results, and those who simply want to learn about the area.

The field can be broken roughly into two types of molecular-based modeling:

"Molecular Simulation" is commonly used to mean the use of force-field physics or interaction potentials to simulate behaviors of individual molecules or ensembles of molecules. Numerical outgrowths of classical and statistical mechanics, the methods include molecular mechanics, molecular dynamics, and Monte Carlo-based simulation techniques.
"Computational Chemistry" can include the area of molecular simulations, but more often it refers to using quantum mechanics to model molecular structure and energetics ("computational quantum chemistry"). Techniques include semi-empirical molecular orbital theory, ab initio wavefunction and density functional theories, and quantum reaction theories. Applied in tandem with statistical mechanics, these methods yield many measurable physical and chemical properties.

In addition, hybrid methods have begun to appear. Some perform molecular simulations in space but turn on quantum-chemistry calculations when molecules are close enough to interact. Others embed higher-level quantum-chemistry calculations spatially within regions of lower levels or molecular simulations, as for a catalyst site.

These tools are finding use in many subdisciplines of the chemical engineering, such as design, fluid mechanics, equilibrium and non-equilibrium thermodynamics, kinetics, biochemical engineering, inorganic and organic materials engineering, and environmental engineering. Exploiting these methods has become more feasible than ever before, yielding predictions and correlations for transport, thermochemical, kinetic, and mechanical properties. Some current applications are development of adhesives and coatings, adsorbents, enzymes for detergents, halon replacements, homogeneous and heterogeneous catalysts, pharmaceutical drugs, stabilized emulsions, and structured polymers. The industrial, government, and academic presenters discuss many of these subjects at this meeting.

The format of the meeting is as a Topical Conference within the AIChE Annual Meeting, a mix of plenary sessions, presented papers, and a poster and demonstration session. On Sunday, before the regular technical sessions begin, a one-day tutorial is being presented to survey the subject area: fundamentals (am) and case studies (pm).

On Monday, the first two of three plenary sessions are scheduled. The first, Industrial Applications of Molecular Simulation and Computational Chemistry, presents industrial experiences. Successes (and failures!) have had both technical and institutional features:

The need to mesh methods and people from chemistry and chemical engineering who are traditionally separate;
Identifying measures of success, crucial for credibility with overoptimistic or skeptical management and clients;
The need to keep on the leading edge by collaboration between application and research;
Making computer codes and their results available and evaluating their reliability;
Choosing the right hardware and getting it to the right people;
Devising idealized calculations that capture the key properties of specialty materials.

These presentations are meant to describe success stories, including the crucial subtext of the keys to success and to overcoming obstacles.

The second plenary session, Advances in Molecular and Materials Modeling, reviews and presents major new advances in the methods used for these problems. Particular emphasis is placed on methods that cut across the division between earlier methods, e.g., using embedded levels of theory, or calculating intermolecular potentials for molecular simulations by using computational quantum chemistry.

Regular technical sessions are generally split into two parallel sessions, beginning on Tuesday and proceeding through Friday morning. Methods and applications are both treated, with sessions on molecular simulations for thermodynamics and transport, on kinetics and reaction engineering, on environmental and electronics applications, on adsorption, and on polymers.

A conference-wide poster and demonstration session on Wednesday night is being held in conjunction with the annual CACHE reception. [The acronym of this not-for-profit educational foundation stands for Computer Aids for Chemical Engineering.] Some papers are presented in both oral-session and poster formats to allow better access by the attendees, particularly for demonstrations.

A special plenary session on Educational Initiatives in Computational Chemistry on Thursday afternoon focuses on undergraduate and graduate education. Reports are presented on various courses created to meet students' needs to move beyond their undergraduate physical chemistry coursework, building a framework and skills to use these new tools. In addition to traditional lecture formats, Web technology and user-friendly application programs make new approaches possible for education as well as use.

This Topical Conference builds on the successes of sessions we held at the AIChE meetings at San Francisco in 1994, Chicago in 1996, and Los Angeles in 1997. Informal meetings of the AIChE Discussion Group on "Molecular Modeling and Simulation in Chemical Engineering" (http://www.ecs.umass.edu/che/am3/AIChE.html) have also been part of this progress, the first being organized by Ken Cox and Paul Mathias at the 1992 Miami Beach meeting. Before any of that activity, a first "Molecular Simulation" session at AIChE was held in 1985, organized by Jim Haile and Peter Monson. This activity in AIChE's Area 1a, Thermodynamics and Transport Properties (Engineering Sciences and Fundamentals), has continued to the present.

Looking to the future, chemical engineers, chemists, and physicists will find increasing value to these methods as computers, methods, and understanding of their use continue to grow. AIChE should continue its gate-opening role, helping the science flow into application. In 2000, CACHE is sponsoring a first meeting titled "Foundations of Molecular Modeling and Simulation" or FOMMS 2000. More information is available at http://www.ecs.umass.edu/FOMMS/ .

We hope that the participant will find this Topical Conference to be another landmark as molecular-based modeling advances further into engineering practice.

Conference co-chairs:

Kenneth R. Cox (Ohio State University)
Peter T. Cummings (University of Tennessee and Oak Ridge National Laboratory)
Phillip R. Westmoreland (University of Massachusetts Amherst)

[48] Tutorial Course on Fundamentals and Applications of Molecular and Materials Modeling

Sunday, November 15, 8:30 AM-5:10 PM; Key Biscayne Room, Eden Roc Resort

Fundamentals

8:30 AM "Ab Initio Quantum Chemistry: Thermochemistry and Kinetics"

Phillip R. Westmoreland, University of Massachusetts Amherst

9:15 AM "Quantum Chemistry for Many-Electron Systems: DFT, Semi-empirical MO Theory, and Hybrid Methods"

Matthew Neurock, University of Virginia

10:00 AM Break.

10:10 AM "Molecular Dynamics and Materials Properties"

Peter J. Ludovice, Georgia Inst. of Technology

10:55 AM "Molecular Simulation Methods for Phase Equilibrium and Transport Properties"

Peter T. Cummings, University of Tennessee Knoxville and Oak Ridge National Laboratory

11:40 AM Lunch break.

Case Studies

2:00 PM "Ab Initio Quantum Chemistry: Thermochemistry and Kinetics"

Phillip R. Westmoreland, University of Massachusetts Amherst

2:45 PM "Quantum Chemistry for Many-Electron Systems: DFT, Semi-empirical MO Theory, and Hybrid Methods"

Matthew Neurock, University of Virginia

3:30 AM Break.

3:40 PM "Molecular Dynamics and Materials Properties"

Peter J. Ludovice, Georgia Inst. of Technology

4:25 PM "Molecular Simulation Methods for Phase Equilibrium and Transport Properties"

Peter T. Cummings, University of Tennessee Knoxville and Oak Ridge National Laboratory

[49] Plenary Session: Industrial Applications of Molecular Simulation and Computational Chemistry

Monday, November 16, 8:30-11:30 AM; Promenade Room, Eden Roc Resort

Chairs: Phillip R. Westmoreland, University of Massachusetts Amherst; Peter T. Cummings, University of Tennessee Knoxville

AIChE programming co-sponsors:

Area 1a - Thermodynamics and Transport Properties (Engineering Sciences and Fundamentals)

Area 1d - Transport Processes (Engineering Sciences and Fundamentals)

Area 2e - Adsorption and Ion Exchange (Separations)

Group 4 - Education

Area 8a - Polymer Engineering & Sciences (Materials Engineering & Sciences Division)

Area 8e - Electronic and Photonic Materials (Materials Engineering & Sciences Division)

Group 9 - Environmental Division

Area 10a - Systems and Process Design (Computing & Systems Technology Division)

Area 16e - New Technology and Development (Fuels & Petrochemicals Division)

Group 20 - Catalysis and Reaction Engineering Division

Research and New Technology Committee

8:30 am - "Computational Chemistry Modeling in Industry: Successes & Challenges"

J.T. Golab, Amoco

9:00 am - "Modeling of Polymer Systems in an Industrial Environment"

C.P. Christenson, M. Mazor, J. Storer, Dow Chemical

9:30 am - "Application of Quantum Mechanics to the Automobile"

A.M. Chaka, Lubrizol

10:00 am - "Applying Molecular Simulation to Homogeneous Catalysis"

W.M. Skiff, D.S. Brown, N.O. Gonzales, J.H. Worstell, Shell

10:30 am - "Integrating Simulation and Experiment to Characterize Poly(norbornene): A Leveraged Collaboration Between Industry and Academia"

P.J. Ludovice, S. Ahmed, Georgia Institute of Technology; R.A. Shick, B.L. Goodall, BF Goodrich

11:00 am - "Panel Discussion: Opportunities and Challenges in Industrial Applications of Molecular Simulations and Computational Chemistry"

P.R. Westmoreland, University of Massachusetts Amherst; J. T. Golab, Amoco; C.P. Christenson, Dow Chemical; A.M. Chaka, Lubrizol; N.O. Gonzales, Shell; P.J. Ludovice, Georgia Institute of Technology

[50] Plenary Session: Advances in Molecular and Materials Modeling

Monday, November 16, 2:00-5:00 PM; Hibiscus Room, Eden Roc Resort

Chairs: Peter T. Cummings, University of Tennessee Knoxville; Kenneth R. Cox, Ohio State University

2:00 pm - "Advances in Molecular Simulations: A Review"

A.Z. Panagiotopoulos, University of Maryland

2:30 pm - "Quantum Monte Carlo, A New Approach to Electronic Structure Calculations"

J.C. Grossman, J.A.W. Harkless, and W.A. Lester Jr., UC-Berkeley and Lawrence Berkeley National Laboratory

3:00 pm - "Integrated Molecular and Mesoscale Modeling"

D.B. Nicolaides, Molecular Simulations Ltd.

3:30 pm - "Ethylene Polymerization by Zirconocene Catalysis"

P. K. Das, D. W. Dockter, D. R. Fahey, D. E. Lauffer†, Phillips Petroleum; G. D. Hawkins, J. Li, T. Zhu, C. J. Cramer, Donald G. Truhlar, University of Minnesota; S. Dapprich, R. D. J. Froese, M. C. Holthausen, Z. Liu, K. Mogi, S. Vyboishchikov, D. G. Musaev, and K. Morokuma, Emory University

4:00 pm - "A Molecular Dynamics Model of Thermal Reactivity in Polymers"

M.R. Nyden, National Institute of Standards and Technology

4:30 pm - "Development of Potential Models from First Principles: Is It Possible?"

J.K. Johnson, P. Diep, University of Pittsburgh

[72] Molecular Simulation. Recent Advances

Tuesday, November 17, 8:30-11:30 AM; Hibiscus Room, Eden Roc Resort

Chairs: Juan J. DePablo, University of Wisconsin; Christian M. Lastoskie, Michigan State University

AIChE programming sponsor: Area 1a - Thermodynamics and Transport Properties (Engineering Sciences and Fundamentals)

8:30 am - "Relating Solubility of Penetrant Molecules to the Molecular-Scale Fluctuations in Polymeric Systems"

S. Garde, Los Alamos National Laboratory; R. Khare, MSI; G. Hummer, Los Alamos National Laboratory

8:45 am - "Molecular Dynamics Simulation of Gradient-Driven Diffusion in Binary Mixtures: Comparison of Chemical Potential and Osmotic Pressure Approaches"

A.P. Thompson, G.S. Heffelfinger, Sandia National Laboratories

9:00 am - "Coarse-Grained Simulation Method for Predicting Penetrant Diffusivity in a Glassy Polymer from Molecule Jump Rates"

M.L. Greenfield, UC-Berkeley; D.N. Theodorou, University of Patras

9:15 am - "Contact Distribution Method: A New Simulation Technique for the Determination of Forces in Polymer/Colloid Mixtures"

J. Jimenez, R. Rajagopalan, University of Florida

9:30 am - "New Simulation Strategies for the Dynamics of Complex Fluids: Dissipative Particle Dynamics as a Mesoscopic Off-Lattice Particulate Method"

J.B. Avalos, A.D. Mackie, Universitat Rovira i Virgili de Tarragona

9:45 am - "Critical Curves and Phase Behavior of Mixtures from Histogram-Reweighting Monte Carlo Simulations"

J.J. Potoff, A.Z. Panagiotopoulos, University of Maryland

10:00 am - "Free Volume and Statistical Geometry in the Hard-Sphere Fluid"

T.M. Truskett, P.G. Debenedetti, S. Torquato, Princeton University

10:15 am - "Selective Adsorption of Isotopes by Quantum Molecular Sieving"

J.K. Johnson, Q. Wang, S.R. Challa, D. Sholl, University of Pittsburgh

10:30 am - "Hierarchical Molecular Modeling Techniques for Adsorption Thermodynamics"

R.Q. Snurr, K.F. Czaplewski, Northwestern University

10:45 am - "Novel Monte Carlo Algorithms for Polarizable Force Fields"

J.I. Siepmann, B. Chen, M.G. Martin, University of Minnesota

11:00 am - "Modeling Molecular Simulations"

N. Lu, D.A. Kofke, SUNY-Buffalo

11:15 am - "Monte Carlo Simulations in the Isothermal-Isobaric Ensemble: The Requirement Of A 'Shell' Molecule"

D.S. Corti, Purdue University

[306] Applying Molecular Modeling to Heterogeneous Catalysis

Tuesday, November 17, 8:30-11:50 AM; Bayshore Room, Eden Roc Resort

Chairs: Matthew Neurock, University of Virginia; Raul F. Lobo, University of Delaware

AIChE programming sponsor: Group 20 - Catalysis and Reaction Engineering

8:30 am - "A DFT Study of Pd-H-ZSM-5 Catalysts Used for the Reduction of NO by Methane"

M.J. Rice, A.K. Chakraborty, A.T. Bell, University of California Berkeley

8:50 am - "Studies of the catalytic reduction of esters to alcohols over silica-supported copper"

M. Natal-Santiago, J. Dumesic, University of Wisconsin

9:10 am -"The Role of Particle Size and Surface Morphology in the Interaction of Nitrogen with Ruthenium"

D.J. Dooling, R.J. Nielsen, L.J. Broadbelt, Northwestern University

9:30 am - "Chemisorption and Dissociation of NO on 4d Metal Surfaces"

M. Mavrikakis, L.B. Hansen, B. Hammer, J.K. Nørskov, Technical University of Denmark

9:50 am - "Theoretical Investigation of Ensemble Effects in the Reactivity of Bimetallic Pd-Re Slabs"

V.S. Pallassana, M. Neurock, University of Virginia; J.K. Nørskov, Technical University of Denmark

10:10 am - "Biased Monte Carlo and Simulated Annealing for the Solution of Zeolite Structure"

M. Falcioni, M.W. Deem, UCLA

10:30 am - "A New Approach to the Construction of Reaction Models for Fluid Catalytic Cracking"

A. Kumar, P. Joshi, T. Mizan, G. Hou, M. Klein, U. Delaware

10:45 am - "Gas-Phase and Surface Diffusion Simulations in Mesoporous Solids"

J.M. Stallons, UC-Berkeley; S.C. Reyes, Exxon Research and Engineering; E. Iglesia, UC-Berkeley

11:00 am - "Calculations of the Barriers to Methanol Hydrogenation and Dehydration: The Role of Surface Work Function"

P. Blowers, R. Masel, University of Illinois Champaign/Urbana

11:15 am - "Periodic DFT Calculations of Methanol Activation in Chabazite"

B.L. Trout, MIT

[76] Molecular Simulation. Application to Real Systems.

Tuesday, November 17, 2:00-5:00 PM; Bayshore Room, Eden Roc Resort

Chairs: Paul M. Mathias, Aspen Technology

Clive M. Freeman, Molecular Simulations Inc.

AIChE programming sponsor: Area 1a - Thermodynamics and Transport Properties (Engineering Sciences and Fundamentals)

2:00 pm - "Molecular Simulations of Osmosis, Reverse Osmosis and Electro-Osmosis in Electrolyte Solutions"

S. Murad, J. Lin, K. Oder, University of Illinois Chicago; J.G. Powles, University of Kent

2:15 pm - "Molecular Modeling of Gas Separation in Zeolites "

P. Pullumbi, J. Ligniéres, Air Liquide

2:30 pm - "Simulating Retention in Gas-Liquid Chromatography: Alkane Solutes and Squalane Stationary Phase"

M.G. Martin, J.I. Siepmann, University of Minnesota; M.R. Schure, Rohm and Haas

2:45 pm - "The Use of Molecular Modeling as a Tool for Understanding the Behaviour of Polyelectrolytes in Detergent Builder and Water Treatment Applications"

S. Fitzwater, M.B. Freeman, Rohm and Haas

3:00 pm - "Heuristic Methods for Computational Chemistry and Molecular Simulation" (also presented in poster session 52)

K.R. Cox, Ohio State University

3:15 pm - "A First-Principles Study of Aluminum Substitution in Zeolites"

K.T. Thomson, R.M. Wentzcovitch, A.V. McCormick, H.T. Davis, University of Minnesota

3:30 pm - Break.

3:40 pm - "A Novel Approach to Phase Equilibria Predictions Using Ab Initio Methods" (also presented in poster session 52)

A.K. Sum, S.I. Sandler, University of Delaware

3:55 pm - "Modelling the Sorption of Simple Gases in Zeolites - Qualitative and Quantitative Results and the Insensitivity of Force-field Type"

S. Owens, BNFL

4:10 pm - "Rheological and Structural Studies of Alkanes Confined between Metal Surfaces"

R.S. Khare and D. Rigby, Molecular Simulations Inc.

4:25 pm - "Monte Carlo Calculations of the Anisotropic Engineering Moduli for Crystalline RDX and b-HMX"

C.M. Bennett, T.D. Sewell, Los Alamos National Laboratory

4:40 am - "Molecular Simulation of Non-Equilibrium Gradient-Driven Transport Processes: Gas Permeation in Rubber Polymers "

A.P. Thompson, G.S. Heffelfinger, Sandia National Laboratories

[75] Molecular Modeling for Solving Environmental Problems

Tuesday, November 17, 2:00-5:00 PM; Hibiscus Room, Eden Roc Resort

Chairs: J. Thomas McKinnon, Colorado School of Mines; Perla B. Balbuena, University of South Carolina

AIChE programming co-sponsors:

Area 1a - Thermodynamics and Transport Properties (Engineering Sciences and Fundamentals)

Group 9 - Environmental Division

2:00 pm - "Decomposition Rates for Hydrogenated Fluorocarbons: Comparison between Experimental Data and Ab Initio Predictions"

D.R. Burgess Jr., M. R. Zachariah, W. Tsang, National Institute of Standards and Technology

2:20 pm - "Computational Studies of Lithium/Benzene and Lithium Perchlorate/Ethylene Carbonate Interactions" (also presented in poster session 52)

A.I. Marquez, T. Li, P.B. Balbuena, Univ. South Carolina

2:40 pm - "Gas-Particle Partitioning of PAH: Calculation of Activity Coefficient using Monte Carlo Simulations"

A.A. Khare, G.C. Rutledge, Massachusetts Institute of Technology

3:00 pm - Break.

3:10 pm - "Determination of the Free Energy of Solvation for the Dissolution of Organic Compounds in Water"

J. Hernandez-Cobos, UNAM; A.D. Mackie, L.F. Vega, Universitat Rovira i Virgili

3:30 pm - "Molecular Dynamics Simulation of Hybrid Surfactants in Supercritical Carbon Dioxide"

S. Salaniwal, S.T. Cui, P.T. Cummings, University of Tennessee; H.D. Cochran, Oak Ridge National Laboratory

3:50 pm - "Molecular Simulation Studies of Adsorption of Organic Contaminants and Water in Aluminoslicate and Graphite"

A.V. Shevade, S. Jiang, Kansas State University

4:10 pm - "Competitive Sorption of Chlorinated Solvents to Soil Fractions"

R. Arands, T. Lam, B. Teppen, D. Kosson, Rutgers University

4:30 pm - "Transport of Hydrophobic Organic Contaminants in Model Soil Microstructures"

R.F. Dombrowski, C.M. Lastoskie, Michigan State University

[77] Molecular Simulation - Development of Potential Models

Wednesday, November 18, 8:30-11:45 AM; Bayshore Room, Eden Roc Resort

Chairs: Athanassios Z. Panagiotopoulos, University of Maryland; J. Ilja Siepmann, University of Minnesota

AIChE programming sponsor: Area 1a - Thermodynamics and Transport Properties (Engineering Sciences and Fundamentals)

8:30 am - "A New United Atom Force Field for Alkanes"

S.K. Nath, F.A. Escobedo, J.J. de Pablo, University of Wisconsin

8:45 am - "Using Simulations of Fluid Phase Equilibria to Determine Force-Field Parameters"

M.G. Martin, B. Chen, N.D. Zhuravlev, J.I. Siepmann, University of Minnesota

9:00 am - "A potential model for mixtures of alkanes with multipolar molecules"

A.H. Fuchs, J. Delhommelle, Universite de Paris Sud; G. Granucci, A. Boutin, P. Millié, Commissariat à l'Energie Atomique Saclay

9:15 am - "New intermolecular potential models for the n-alkane and n-alcohol homologous series"

J.R. Errington, Cornell University; A.Z. Panagiotopoulos, University of Maryland

9:30 am - "Phase Equilibria of Square Step Chain Potentials"

J.R. Elliott, J. Cui, University of Akron

9:45 am - "The COMPASS Force Field: Parameterization and Validation for Phosphazenes"

P. Ren, J.R. Fried, University of Cincinnati; H. Sun, Molecular Simulations Inc.

10:00 am - "Interaction between Like-Charged Colloidal Spheres in Electrolyte Solutions"

J. Wu, D. Bratko, J.M. Prausnitz, University of California Berkeley

10:15 am - "A Study of Intermolecular Potentials for Hydrogen Fluoride"

D.A. Kofke, D.P. Visco Jr., SUNY-Buffalo

10:30 am - "Modeling of Water: On How Polarizability and Repulsive Interactions Affect the Model's Transferability"

A.A. Chialvo, P.T. Cummings, University of Tennessee

10:45 am - "Vapor-Liquid Equilibria for an ab initio Polarizable Model Potential for Water"

A.D. Mackie, J. Hernandez-Cobos, L.F. Vega, Universitat Rovira i Virgili

11:00 am - "Modeling Oxides with Dynamic Charge Equilibration Method"

J. Sefcik, E. Demiralp, T. Cagin, W.A. Goddard III, California Institute of Technology

11:15 am - "Ab Initio Calculations of Intermolecular Potentials: C-C, C-H and H-H Interactions in Methane"

R.L. Rowley, Brigham Young University; T. Pakkanen, U. Joensuu

11:30 am - "First Principles-Based Calculation of Force Fields for Ion-Water Interactions"

P.B. Balbuena, T. Li, L.-F. Wang, University of South Carolina

[310] Multiscale Reaction and Reactor Modeling

Wednesday, November 18, 8:30-11:30 AM; Hibiscus Room, Eden Roc Resort

Chairs: Dionisios G. Vlachos, University of Massachusetts Amherst; Matthew Neurock, University of Virginia

AIChE programming sponsor: Group 20 - Catalysis and Reaction Engineering Division

8:30 am - "Multiscale Reaction Engineering in the Chemical Industry: A Multi-Objective Task"

J.J. Lerou, DuPont

9:00 am - "Mechanistic Kinetic Modeling: Applying Fundamental Chemistries to Complex Processes"

G. Hou, P. Joshi, M.T. Klein, University of Delaware

9:30 am - "Multiscale Modeling of Chemical Vapor Deposition - Linking Quantum Chemistry, Monte Carlo, and Finite Element Methods"

R. Venkataramani, S. Rodgers, I. Lengyel, K.F. Jensen, Massachusetts Institute of Technology

10:00 am - "Multiscale Modeling in Plasma Reactor Engineering"

D.J. Economou, University of Houston

10:30 am - "Development of a Hierarchical Approach to the Simulation of Reaction and Diffusion in Zeolites"

A.T. Bell, University of California Berkeley

11:00 am - "Continuum Engineering Properties from the Schroedinger Equation"

P.R. Westmoreland, University of Massachusetts Amherst

[149] Thermodynamics of Condensed-Phase Adsorption

Wednesday, November 18, 2:00-5:00 PM; Key Biscayne Room, Eden Roc Resort

Chairs: Kristen A. Fichthorn, Pennsylvania State University; Orhan Talu, Cleveland State University

AIChE programming co-sponsors:

Area 1a - Thermodynamics and Transport Properties (Engineering Sciences and Fundamentals)

Area 2e - Adsorption and Ion Exchange (Separations)

2:00 pm - "Density Functional Theory for Studies of Adsorption Phase Transitions"

A.V. Neimark, P.I. Ravikovitch, Yale University

2:15 pm - "Adsorption in a Quenched and Depleted Disordered Medium"

L. Zhang, P.R. van Tassel, Wayne State University

2:30 pm - "Capillary Condensation and Hysteresis in Disordered Porous Materials"

L. Sarkisov, P.A. Monson, University of Massachusetts Amherst

2:45 pm - "Adsorption in Porous Glasses: Realistic Models, Capillary Condensation, and Pore Size Distribution Analysis" (also presented in poster session 52)

L.D. Gelb, K.E. Gubbins, North Carolina State University

3:00 pm - "Trapping Dynamics of Isobutane, n-Butane and Neopentane on Pt(111): Effects of Molecular Weight and Structure"

J.F. Weaver, R.J. Madix, Stanford University

3:15 pm - "Molecular Simulation of Hydrogen Adsorption in Carbon Nanotubes and Idealized Slit Pores"

Q. Wang, K. Johnson, University of Pittsburgh

3:30 pm - "Experimental Determination of Forcefields for Simulation of Adsorption in Zeolites"

O. Talu, Cleveland State University; A.L. Myers, University of Pennsylvania

3:45 pm - "Adsorption of Chlorinated Hydrocarbon on Siliceous Zeolites"

K. Chihara, H. Mangyo, O. Omote, Meiji University; C.F. Mellot, Universite de Versailles; A. K. Cheetham, S. Harms, University of California Santa Barbara

4:00 pm - "Computational Study of p-Xylene/m-Xylene Mixtures Adsorbed in Faujasite Zeolites"

A.H. Fuchs, V. Lachet, Universite de Paris Sud; S. Buttefey, B. Tavitian, Institut Français du Pétrole; A. Boutin, Universite de Paris Sud

4:15 pm - "Monte Carlo Studies of Complex Sorbate Mixture Adsorption in Zeolites"

M.D. Macedonia, E.J. Maginn, University of Notre Dame

4:30 pm - "Adsorbate Passage in Molecular Sieve Micropores"

D.S. Sholl, Carnegie Mellon University

4:45 pm - "Predicting Diffusion Rates in Zeolites at Non-Zero Loadings with Transition-State Theory"

C. Tunca, D.M. Ford, Texas A&M University

[51] Applying Molecular Modeling in Electronic Materials Processing

Wednesday, November 18, 2:00-5:00PM; Hibiscus Room, Eden Roc Resort

Chairs: Paulette Clancy, Cornell University; Grant S. Heffelfinger, Sandia National Laboratories

AIChE programming sponsor: Area 8e - Electronic and Photonic Materials (Materials Engineering & Sciences Division)

2:00 pm - "Computational Quantum Chemistry and Experimental Research on the Gas-Phase Reaction of SiH₂Cl₂ and NH₃"

Y. Sato, T. Ohmine, Toshiba Corp.

2:20 pm - "Detailed Mechanistic Modeling of Silicon Hydride Clustering Chemistry"

M.T. Swihart, University of Minnesota; L.J. Broadbelt, Northwestern University

2:40 pm - "An Accurate Description of (CF₂H₂)₂ Interactions from Ab Initio"

P. Diep, J.K. Johnson, University of Pittsburgh

3:00 pm - "Modeling Silicon Surface Chemistry from First Principles: The Effect of Cluster Size and Constraints, Plus a Comparison to Periodic DFT"

C.B. Musgrave, M.M. Mysinger, Stanford University

3:20 pm - "Accelerating Rare-Event Dynamics: Metal Thin-Film Growth"

K.A. Fichthorn, S. Pal, Pennsylvania State University

3:40 pm - "Kinetics of Defect Annihilation in Silicon Using Linear-Scaling Tight-Binding Molecular Dynamics"

M.T. Zawadzki, P. Clancy, Cornell University

4:00 pm - "Characterization of Surface Diffusion and Adatom Hopping of Single-Crystal Silicon Surfaces Using Density-Functional-Inspired Molecular Dynamics Simulation"

S. Goel, R.A. Lovett, B. Khomami, Washington University

4:20 pm - "First Principles Study of Phosphine Adsorption and Decomposition on Si(100)-2x1"

M.M. Mysinger, C.B. Musgrave, Stanford University

4:40 pm - "Modeling Silicon Surface Chemistry with Clusters: Chlorine on the Si(100)-2x1 and (111) Surfaces"

C.B. Musgrave, A. Ricca, Stanford University

[52] Applying Molecular Simulation and Computational Chemistry (Poster Session)

Wednesday, November 18, 7:00-9:00PM; Exhibit Hall, Fontainebleu Resort

Chairs: Kenneth R. Cox, Ohio State University; Peter T. Cummings, University of Tennessee Knoxville; Phillip R. Westmoreland, University of Massachusetts Amherst

"NIST Computational Chemistry Comparison and Benchmark Database;" R.D. Johnson III, National Institute of Standards and Technology

"Heuristic Methods for Computational Chemistry and Molecular Simulation" (also presented in session 76); K.R. Cox, Ohio State University

"On the Dynamics of Phase Separation in Amphiphilic Systems;" S.K. Kandasamy, E.B. Nauman, Rensselaer Polytechnic Institute

"Molecular Modeling of Transport Properties of Polymers for Gas Separation Membranes" (also presented in session 81); P. Pullumbi, Air Liquide

"Thermodynamics and Rheology of Polymerically Stabilized Colloidal Dispersions by Simulation;" B.J. Maranzano, N.J. Wagner, University of Delaware

"A Novel Approach to Phase Equilibria Predictions Using Ab Initio Methods;" A.K.W. Sum, S.I. Sandler, University of Delaware (also presented in session 76)

"Unique Feature of Hydrogen Bonding Structure in the Supercritical Region of Water: A Molecular Simulation Study with cm4P-mTR Flexible Water Model;" C.C. Liew, Tohoku National Industrial Research Institute; H. Inomata, Tohoku University

"Quantitative Structure-Property Relationships for Thermophysical Properties of Industrial Relevance;" A.P. Bünz, J. Husung, C. Schroer, R. Janowsky, Hüls Infracor GmbH

"Prediction of Critical Lines and Partial Miscibility of Binary Mixtures of Hydrocarbons by the Soft-SAFT Equation of State;" F.J. Blas, L.F. Vega, Universitat Rovira i Virgili

"Tricritical Phenomena in Ternary Mixtures of Hydrocarbons: A SAFT Approach;" F.J. Blas, A.D. Mackie, L.F. Vega, Universitat Rovira i Virgili

"Computational Studies of Lithium/Benzene and Lithium Perchlorate/Ethylene Carbonate Interactions" (also presented in session 75); A.I. Marquez, T. Li, P.B. Balbuena, Univ. South Carolina

"Study of Water-Graphite Interactions Using Electronic Structure Methods;" G.G. Botte, R.E. White, P.B. Balbuena, University of South Carolina

"Molecular Dynamics Simulations of the Water-Graphite Interface for the Estimation of Double-Layer Capacitances;" A.D. Ebner, J.A. Ritter, P.B. Balbuena, A. Marquez, University of South Carolina

"First-Principles Calculations on Cu and Cu-Ni Clusters;" P.A. Derosa, P.B. Balbuena, J.M. Seminario, University of South Carolina

"Parallel Molecular Dynamics Simulation: Implementation of PVM for a Lipid Membrane;" A.D.J. Haymet, University of Houston; Z. Fang, University of New Mexico; W. Shinoda, Mitsubishi Chemical Corp.; S. Okazaki, Tokyo Institute of Technology

"Solubility of non-polar solutes in water: Computer simulations using the CF1 central force model;" J.W. Arthur, University of Sydney; A.D.J. Haymet, University of Houston

"A Density Functional Study of Reaction of Alcohols on Molybdenum Oxide;" N. Srinivasan, S. Ramani, R. Miranda, University of Louisville

"Molecular modeling as a tool for predicting ligand-receptor interactions in molecularly imprinted polymers used for the removal of organosulfur compounds from fuels;" B. Castro, G. Ramirez-G., M. Rubio, National University of Mexico; M. Whitcombe, E. Vulfson, Institute of Food Research; R. Vazquez-Duhalt, E. Bárzana, National University of Mexico

"Molecular Simulation of Phase Equilibria for Water - Methane and Water - Ethane Mixtures;" G.C. Boulougouris, National Research Centre for Physical Sciences 'Demokritos'; J.R. Errington, University of Maryland; I.G. Economou, National Research Centre for Physical Sciences 'Demokritos'; A.Z. Panagiotopoulos, University of Maryland; D.N. Theodorou, University of Patras

"Molecular Dynamics Simulations of Azoniaspiroalkanes in MOR and MTW;" F. Frigerio, L. Carluccio, R. Millini, W.O. Parker, EniTecnologie SpA

"Parallel CASTEP: Ab initio Study of the Structural and Electronic Properties of the Garnet Pyrope under Pressure;" E.V. Akhmatskaya, R.H. Nobes, V. Milman, Fujitsu European Centre for Information Technology; B. Winkler, University of Kiel

"Molecular Dynamics Prediction of PVT Behavior and Determination of Related Thermophysical Properties of Pure Polymers;" M. Fermeglia, S. Pricl, University of Trieste

"Molecular Modeling of the Interaction of Additives on Type II Gas Hydrate Surfaces: Development of an Efficiency Criterion;" L. Jussaume, J.-P. Canselier, J.-P. Montfort, ENSIGC-INP; M.P. Rodger, University of Reading

"Molecular Simulation Study and Comparison of Various Phases of Ice;" I. Borzsak, P.T. Cummings, University of Tennessee Knoxville

"Molecular Dynamics Computer Simulation of Partition of Organic Molecules at Air-Water Interface;" V.N. Kabadi, P. Adhangale, North Carolina State A&T University

"Adsorption in Porous Glasses: Realistic Models" (also presented in session 149); L.D. Gelb, K.E. Gubbins, North Carolina State University

"The Effect of Surface Chemistry on the Adsorption of Water in Activated Carbons;" T.J. Bandosz, K.E. Gubbins, S.C. McGrother, North Carolina State University

"A First-Principles Study of Aluminum Substitution in Zeolites" (also presented in session 76); K.T. Thomson, R.M. Wentzcovitch, A.V. McCormick, H.T. Davis, University of Minnesota

"'TheRate': Java Code on the Web for Rate-Constant Calculations;" W.T. Duncan and T.N. Truong, University of Utah

[81] Structure and Properties of Polymers: Molecular Simulation

Thursday, November 19, 8:30-11:30 AM; Star Room, Eden Roc Resort

Chairs: Peter J. Ludovice, Georgia Institute of Technology; Isaac C. Sanchez, University of Texas

AIChE programming sponsor: Area 8a - Polymer Engineering & Sciences (Materials Engineering & Sciences Division)

8:30 am - "Simulation of Phase Transitions in Polymer Gels"

F.A. Escobedo, J.J. de Pablo, University of Wisconsin

8:50 am - "Monte Carlo Study of Order-Disorder Transition and Morphology for Block Copolymers in Bulk and in Confined Geometry"

Q. Yan, J.J. de Pablo, University of Wisconsin

9:10 am - "Structure and properties of polymer networks and gels"

N.R. Kenkare, C.K. Hall, S.A. Khan, North Carolina State University

9:30 am - "Order-To-Disorder Transition in Semi-Crystalline Polymer Interphases"

S. Balijepalli, G.C. Rutledge, Massachusetts Institute of Technology

9:50 am - "Monte Carlo Simulations for Dilute to Concentrated Dendritic Polymer Solutions"

L. Lue, National Institute of Standards and Technology

10:10 am - "Molecular Dynamics Study of Dielectric Strength and Relaxation of Flexible Type-A Polar Macromolecules in Good and Theta Solvents"

Y.N. Kaznessis, E.J. Maginn, D.A. Hill, University of Notre Dame

10:30 am - "Molecular Dynamics Simulation of a Polyethylene Melt"

J.D. Moore, S.T. Cui, H.D. Cochran, P.T. Cummings, University of Tennessee Knoxville

10:50 am - "Molecular Modeling of Transport Properties of Polymers for Gas Separation Membranes"

P. Pullumbi, Air Liquide

11:10 am - "Molecular Simulation of the Glass Transition of Polyphosphazenes"

J.R. Fried, P. Ren, University of Cincinnati

[53] Molecular and Materials Modeling for Applications in the Oil and Gas Industry

Thursday, November 19, 8:30AM-12 Noon; Hibiscus Room, Eden Roc Resort

Chairs: John M. Walsh, Shell Oil; Joseph T. Golab, Amoco

AIChE programming sponsor: Area 16e - New Technology and Development (Fuels & Petrochemicals Division)

8:30 am - "Prediction of viscosity data in multicomponent systems using equilibrium molecular dynamics"

A.H. Fuchs, B. Rousseau, D.K. Dysthe, Université de Paris-Sud; M. Durandeau, CSTF

8:50 am - "Molecular Simulation of the Joule-Thomson Inversion Curve of Carbon Dioxide"

A.A. Chacín, J.M. Vázquez, E.A. Müller, Universidad Simón Bolívar

9:10 am - "Thermodynamic Properties of Asphaltenes: A Predictive Approach Based on Computer-Assisted Structure Elucidation and Atomistic Simulations"

M.S. Diallo, T. Cagin, California Institute of Technology; J.-L. Faulon, Sandia National Laboratories; W.A. Goddard III, California Institute of Technology

9:30 am - "Systematic Errors in ab Initio Bond Dissociation Energies"

K.K. Irikura, National Institute of Standards and Technology

9:50 am - "Selective Adsorption from Mixtures: Grand Canonical Monte Carlo and Density Functional Theory"

F.J. Blas, Universitat Rovira i Virgili; K.E. Gubbins, North Carolina State Univ.; L.F. Vega, Universitat Rovira i Virgili

10:10 am - Break.

10:20 am - "Molecular Dynamics Simulation of Linear and Branched Alkanes Inside and on the Surface of Zeolites"

E.B. Webb III, G.S. Grest, Exxon Research and Engineering

10:40 am - "Theoretical Studies of the Structure and Properties of Cobalt-Substituted Aluminophosphates"

N.J. Henson, P.J. Hay, A. Redondo, Los Alamos National Laboratory

11:00 am - "The Structure and Energetics of Molecular Crystals Using Density-Functional-Theory-Based Lattice Energy Calculations"

C.M. Freeman, J.-R. Hill, C. Ewig, J. Andzelm, Molecular Simulations Inc.

11:20 am - "Heavy Hydrocarbon Pyrolysis: An Integrated Approach to Structure and Reaction Modeling"

A. Kumar, S. Iyer, P.V. Joshi, M.T. Klein, University of Delaware

11:40 am - "Development of a New Kinetic Model for Paraffin Hydrocracking Based on Ab Initio Thermochemical Data"

J.K. Perry, First Principles Research; W.A. Goddard III, California Institute of Technology; A.N. Patel, M.N. Shippey, J.H. Shinn, Chevron Research and Technology

[54] Plenary Session: Educational Initiatives in Computational Chemistry

Thursday, November 19, 2:00-5:00 PM; Hibiscus Room, Eden Roc Resort

Chairs: Kenneth R. Cox, Ohio State University; Phillip R. Westmoreland, University of Massachusetts Amherst

2:00 pm - "Molecular Simulations on the Web: Textbook and Modules"

D.A. Kofke, SUNY-Buffalo

2:30 pm - "A Course on Molecular Simulation Methods"

A.Z. Panagiotopoulos, University of Maryland

2:55 pm - "A Decade of Experience in Teaching Molecular Theory at Berkeley and Patras"

A.K. Chakraborty, University of California Berkeley; D.N. Theodorou, University of Patras

3:20 pm - "Avoiding the 'Black Box' Mentality in Molecular Modeling Education"

P.J. Ludovice, Georgia Institute of Technology

3:45 pm - R.M. Baldwin, J.D. Way, J.F. Ely, S.R. Daniels, Colorado School of Mines

"Incorporating Molecular Simulation into the Chemical Engineering Curriculum"

4:10 pm - P.R. Westmoreland, University of Massachusetts Amherst

"A Course on 'Chemical Principles of Engineering' "

[84] Molecular Simulation. Methods and Application.

Friday, November 20, 8:30-11:30 AM; Hibiscus Room, Eden Roc Resort

Chairs: Paul M. Mathias, Aspen Technology; Juan J. dePablo, University of Wisconsin

AIChE programming sponsor: Area 1a - Thermodynamics and Transport Properties (Engineering Sciences and Fundamentals)

8:30 am - "Molar Excess Volumes of Liquid Hydrogen and Neon Mixtures from Path Integral Simulations"

S.R. Challa, J.K. Johnson, University of Pittsburgh

8:45 am - "Infinite-Dilution Activity Coefficients in Hydrogen-Bonded Mixtures via Molecular Dynamics: the Water/Methanol System"

J.T. Slusher, National Institute of Standards and Technology

9:00 am - "Incorporation of Solvent Effects into Density Functional Theory"

J. Andzelm, K.B. Stark, Molecular Simulations Inc.; A. Klamt, Bayer AG

9:15 am - "Gibbs Ensemble Simulation of Vapor-Liquid Equilibria of Model Linear Normal Alkanes and Their Binary Mixtures"

M.C. Mitchell, A.K. Al-Matar, New Mexico State University

9:30 am - "Methods for Improving the Computational Efficiency of Configurational-Bias Monte Carlo Simulations in the Gibbs Ensemble"

M.G. Martin, J.I. Siepmann, University of Minnesota

9:45 am - "Thermal diffusion in methane - n-decane mixtures by molecular dynamics using spherical and flexible multi-center models"

B. Rousseau, A.H. Fuchs, Université Paris-Sud; B. Hafskjold, Norwegian University of Science and Technology; F. Montel, Elf Aquitaine Pau

10:00 am - "Non-equilibrium Molecular Dynamics Simulation of Transport of Gas Mixtures in Nanopores"

L. Xu, M.G. Sedigh, M. Sahimi, T.T. Tsotsis, University of Southern California

10:15 am - "Molecular Dynamics Studies of Hydrocarbon Mixtures"

L. Kioupis, E.J. Maginn, University of Notre Dame

10:30 am - "Molecular Dynamics Simulations of Ultrathin Organic Films under Shear"

R. Balasundaram, L. Li, S. Jiang, Kansas State University

10:45 am - "Spreading of Polymeric Films on a Solid Surface - A Monte Carlo Simulation"

X. Ma, Seagate; C.L. Bauer, Carnegie Mellon University; J. Gui, Seagate; B. Marchon, IBM Almaden Research Center; M.C. Kim, M.S. Jhon, Carnegie Mellon University

11:00 am - "The Relationship between Packing Structure and Head Groups of Self-Assembled Monolayers on Au(111): What Were Experimentalists Not Able to Observe"

T.-W. Li, I. Chao, Y.-T. Tao, National Chiao Tung University

11:15 am - "Molecular Dynamics Study of Cyclic Uniaxial Loading of an Amorphous Solid"

J. Wiest, M. Hawkins, University of Alabama

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Last update: October 21, 1998.
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