MSC99

Materials and Process Simulation Center (MSC)

Beckman Institute

CALIFORNIA INSTITUTE OF TECHNOLOGY

(Cosponsored By Industrial Associates of Caltech)

All talks in Beckman Institute Auditorium (134 BI)

 

THURSDAY, MARCH 18 (Program as of 3/18/99 9:55 AM)

Order

Start

Finish

Person

Title

 

8:00

8:30

Registration

Coffee, pastries, BI Foyer

 

 

 

 

 

 

 

 

Siddharth Dasgupta,

Chair

Morning Session (A) Catalysis and QM

 

8:35

8:45

Prof. Harry Gray

What's New in the Beckman Institute

A1

8:45

9:30

Bill Goddard

New Developments and Exciting Results

A2

9:30

10:15

Jeremy Kua

Thermochemistry of Organics on Metal Surfaces

A3

10:15

10:30

Cecco Faglioni

Reactions on Pt Group surfaces

A4

10:30

10:45

Chris Brandow

Metallocene Polymerization Catalysts

 

10:45

11:00

Break

Coffee, pastries, BI Foyer

A5

11:00

11:20

Mike Feldmann

Modeling of Ru and Fe based Metathesis Catalysts

A6

11:20

11:40

Dean Philipp

Late Metal Homogeneous Polymerization Catalysts

A7

11:40

12:00

Peter-Paul Knops-Gerrits

Metal oxide alkane activation catalysts

A8

12:00

12:15

Rick Muller

New developments in QM

 

12:15

1:15

Lunch (+ posters)

BI Patio

 

 

 

 

 

 

 

 

Mario Blanco, Chairman

Afternoon Session (B) Ceramics and MD

B1

1:15

2:00

Tahir Cagin

Nanoscale and Mesoscale Simulations

B2

2:00

2:30

Tom Huff

Molecular Dynamics Modeling of Silicate Glasses

B3

2:30

2:50

Jan Sefcik

The Dynamic QEq Force Field for Modeling Zeolites

B4

2:50

3:05

Alejandro Strachan

MgO Phase Diagram from First Principles

B5

3:05

3:20

Eugene Heifets

Hole migration in alkali halides

 

3:20

3:35

Break

Coffee, soft drinks, cookies, BI Foyer

B6

3:35

4:00

Jianwei Che

Transformations of graphite, diamond, fullerenes

B7

4:00

4:25

Yue Qi

Simulation of plasticity and melting in Metals

B8

4:25

4:45

Yanhua Zhou

Wear Inhibitors and nanorheology

B9

4:45

5:15

Siddharth Dasgupta

High Energy Density Material

B10

5:15

5:45

Rick Muller

Reaction Modeling of HMX Explosives

 

 

 

 

 

 

6:00

6:30

Soft drinks, wine

Athenaeum (East/West Room)

 

6:30

7:30

Dinner

Athenaeum (East/West Room)

C1

7:30

8:30

 Jim Bower

 Neurobiology, Olfaction, and K12 Outreach

 

FRIDAY, MARCH 19 (Program as of 3/18/99 9:55 AM)

Order

Start

Finish

Person

Title

 

7:00

8:15

Athenaeum Library

MSC Board Meeting with breakfast

 

8:00

8:30

Registration

Coffee and pastries, BI courtyard

 

 

 

 

 

 

 

 

Tahir Cagin,

Chairman

Morning Session (D), Biological, MD, MC

 

8:30

8:40

Kevin Doody

Industrial Associates of Caltech: How we help

D1

8:40

9:10

Nagarajan Vaidehi

Simulations of Biological Macromolecules

D2

9:10

9:40

Derek Debe

Ab Initio Protein Folding

D3

9:40

10:00

Wely Floriano

Molecular Modeling of Olfactory Receptors

D4

10:00

10:30

YunHee Jang

Modeling the City of Hope Cancer Radiotherapy Chelators

 

10:30

10:45

Break

Coffee, pastries, BI Foyer

D5

10:45

11:05

Joyce Peng

Secondary Structure Predictions

D6

11:05

11:30

Dan Mainz

Continuum Solvent Methods for QM, MD, and MC

D7

11:30

12:00

Mamadou Diallo

Molecular Environmental Technology

 

12:00

1:00

Lunch (+ posters)

BI courtyard

 

 

 

 

 

 

 

 

Rick Muller, Chairman

Afternoon Session (E), Polymers

E1

1:00

1:45

Mario Blanco

de novo Chemical Engineering

E2

1:45

2:10

Sungu Hwang

Modeling Pressure Sensitive Adhesives

E3

2:10

2:35

YunHee Jang

Modeling Scale Dissolvers and Wax Inhibition

E4

2:35

3:00

Gregg Caldwell

Simulations of Kel-F Polymers

E5

3:00

3:15

Enrique Pifarre

Modeling Thermoplastic Polyurethanes: Estane

 

3:15

3:30

Break

Coffee, soft drinks, cookies, BI Foyer

E6

3:30

3:50

Georgios Zamanakos

Coarse Grained Methods for Simulation of Percec and Frechet Dendrimers

E7

3:50

4:10

Guofeng Wang

Silmulation of Frechet Solvent Sensitive Dendrimer

E8

4:10

4:30

Ryan Martin

Building Polymers using CCBB Monte Carlo

E9

4:30

5:00

Yongchun Tang

The challenges and accomplishments in Advanced Fossil Energy and Enviromental Research

 

Posters (on display from noon on Thursday, March 18, though 2pm on Friday, March 19)

 

Name

Title

P1

Daniel Mainz

Advances in the Jaguar Quantum Chemistry Software

P2

Smith Neilsen

Hydrodesulfurization (HDS) Catalysts

P3

Hyotcherl Ihee

Conformation and Barriers of Haloethyl radicals

P4

Weiqiao Deng

Simulation of GaN Growth and Reconstruction

P5

Lan Hu

LE4 Processing of GaN and Si Materials

P6

Mario Blanco

The MSC Wear and Corrosion Model (WACM) Demonstration

P7

Matt Carlson

The MSC-First Principles Refinery Model Demonstration

P8

Matt Carlson

Modeling Sidechains in Protein Folding

P9

Joe Danzer

New Strategies for Protein Folding

P10

Darryl Willick

MSC Network and Computers

P11

Mark Lubin and J.H. Weare

Ab initio molecular dynamics of aluminum solvation in small water clusters

P12

Hiroshi Yamamoto

Estimation of Thermo Chemical properties and Material design

P13

Sheng Ding

Photolysis of Benzoin Caged Compounds