MSC 2001

Materials and Process Simulation Center (MSC)

Beckman Institute

CALIFORNIA INSTITUTE OF TECHNOLOGY

(Co-sponsored by Industrial Associates of Caltech)

All talks presented in Beckman Institute Auditorium (134 BI) - Posters in Beckman Institute Courtyard

THURSDAY -- MARCH 29 -- 2001

***CLICK ON TITLE FOR AN ABSTRACT IN PDF FORMAT***

Session

Start

Person

Affiliation

Title

R 1

8:00am

Registration

Coffee / Pastries/ The Beckman Institute Foyer

SESSION A – Biology Focus – Chair Dr. Siddharth Dasgupta – Member of the Beckman Institute (MBI)

Welcome

8:30am

Harry Gray

Director BI

What’s New and Fun at the BI

A1

8:40am

William A. Goddard

MSC

Overview of MSC Progress in the Last Year / Future Plans for the MSC

A2

9:10am

Nagarajan Vaidehi

MSC

Prediction of Protein Structure and function at MSC

A3

9:40am

Deepsikha Datta

MSC

Selectivity and Specificity Of Methionyl-tRNA Synthetase

A4

10:00am

David Zhang

MSC

Prediction of mutations of Aminoacyl-tRNA synthetases for recognizing new amino acid analogs

Break

10:15am

Break

Coffee / Pastries/ The Beckman Institute Courtyard

A5

10:35am

Wely Floriano

MSC

Prediction of structure and function for olfactory receptors

A6

10:55am

Xin Xu

MSC

Mechanism for Antibody Catalysis of the Oxidation of Water by Singlet Dioxygen

A7

11:15am

Deepsikha Datta

MSC

Mechanism for Antibody Catalysis of the Oxidation of Water by Singlet Dioxygen

SESSION P – Oral Segment of Poster Session – Chair – Professor William A. Goddard III - Director MSC

Posters will be set up by 10:00am on Thursday, March 29th and will remain up through the entire conference, lining the DNA pool in front of the Beckman Institute Courtyard – Posters will be taken down by 5:00pm on Friday, March 30th.

P1

11:25am

Youyong Li

MSC

Using SCMFT to predict the morphology of real polymer systems

P2

11:29am

Darryl Willick

Ryan Martin

MSC

MSC computers and networks

P3

11:33am

Peng Xu

MSC

Simulations of Aluminum-Silicon alloys

P4

11:37am

Hiroshi Tsuge

Nippon Steel

Chemisorption of organics on transition metal surfaces

P5

11:41am

Spencer Hall

MSC

Structure prediction for olfactory receptor S1

P6

11:45am

Patrick Wintrode

Caltech

Understanding thermal stability of proteins using MD simulations

P7

11:49am

Mark Rudnerm

MSC

In Solvo Conformational Analysis of the -Alanine Zwitterion

P8

11:53am

Rene Trabanino

MSC/USC

Structure and function prediction for bovine rhodopsin

P9

11:57am

John Wendel

MSC

Fast and Accurate Binding Energy Calculations for Ligand-Protein complexes

P10

12:01am

Hiroshi Yamamoto

Asahi Glass

Thermodynamic Properties estimations for pure and binary system

Lunch

12:05pm

Lunch - Poster Viewing

The Beckman Institute Courtyard

SESSION B – Catalysis Focus – Chair Dr. Richard M. Muller / MSC / Catalysis and Quantum Chemistry

B1

13:05

Mike Feldmann

MSC

Ab Initio Studies on Ruthenium-Based Olefin Metathesis Catalysts Mechanism

B2

13:25

Dean Phillipp

MSC

Issues in catalytic polymerization of polar monomers

B3

13:45

Yongchun Tang

MSC / PEER

Catalysis challenges for the petroleum industry

B4

14:05

William A. Goddard III

MSC

Mechanism of Periana / Catalytica catalyst for CH4 to CH3OH

B5

14:25

Debashis Chakraborty

MSC

A Detailed Model for the Decomposition of Nitramines: RDX and HMX

B6

14:45

Robert Nielsen

MSC

The nature of hydrodesulfurization active sites

B7

15:05

Ioana Cozmuta

MSC

Modeling radon transport in concrete

Break

15:20pm

Break

Coffee / Pastries / Fresh Fruit / The Beckman Institute Courtyard

SESSION C – Methods Focus – Chair Dr. Mario Blanco / Manager MSC / process Simulations

C1

15:40

Peter Schultz

Sandia

Quest: QM using Gaussian functions for periodic boundary conditions

C2

16:05

Chip Kent

Mike Feldman

MSC

Variational quantum Monte Carlo methods for accurate energetics

C3

16:25

Adri van-Duin

U. Newcastle

England

Simulation of the solid-phase decomposition of RDX

C4

16:45

Jiro Sadanobu

Teijin

Free energy extended CCBB Monte Carlo

C5

17:05

Francois Lorant

IFP

First Principles Determination of Dissociation Rate Constants

΅

17:20

Day 1 – Program End

 

17:30

No Host Bar

The Athenaeum – Main Lounge

Q 1

18:00

Dinner

The Athenaeum - Hall of Associates

Q 2

19:15

Dr. Gen Kojima

Asahi Glass

" A New Way of Making Glass "

΅

20:00

Day 1 – Finished – Happy Birthday – Professor William A. Goddard III

MSC 2001

Materials and Process Simulation Center (MSC)

Beckman Institute

CALIFORNIA INSTITUTE OF TECHNOLOGY

(Co-sponsored by Industrial Associates of Caltech)

All talks presented in Beckman Institute Auditorium (134 BI)

Posters in Beckman Institute Courtyard

FRIDAY s MARCH 30 s 2001

Session

Start

Person

Affiliation

Title

Q 4

7:00am

MSC Board Meeting

MSC

Professor William A. Goddard III

R 2

8:00am

Registration

Coffee / Pastries / The Beckman Institute Foyer

SESSION D – Materials Focus – Chair Dr. Tahir Cagin – Manager / MSC / Materials Science and SimulationTechnology

Welcome

8:30am

David Tirrell

Department Chair Chemistry / CCE

What’s New in Chemistry and Chemical Engineering at Caltech

D1

8:40am

Alejandro Strachan

MSC

First principles predictions of plasticity and failure in metals

D2

9:10am

Guofeng Wang

MSC

Atomistic Simulation of kinks for 1/2a<111> Screw Dislocation in Ta (Pages: 1,2,3)

D3

9:30am

Darren Segall

MSC

QM calculations of dislocations in bcc metals

D4

9:40am

Yue Qi

MSC

Molecular dynamics (MD) studies on Friction Anisotropy at Ni(100)/(100) interface

D5

10:00am

Hyon-Jee Lee

MSC

Atomistic simulation of deformation in metallic glasses

Break

10:20am

Break

Coffee / Pastries / The Beckman Institute Courtyard

D6

10:40am

Qingsong Zhang

MSC

ReaxFF for metal oxides

D7

11:00am

Mustafa Uludogan

MSC

Ab-initio studies of pressure induced phase transitions in BaO

D8

11:15am

Eugene Heifets

MSC

Calculations of surface structure for SrTiO3 PEROVSKITE

D9

11:25am

Debashis Chakraborty

MSC

Alkylation of Phenol: A Mechanistic View

D10

11:45am

Jason Perry

MSC

Band Structures for High Tc Materials

D11

11:55am

Jamil Tahir-Kheli

MSC

The Gap Symmetry in Cuprate Superconductors and MgB2 due to Interband Pairing

Break

12:15pm

Break

Lunch/Poster Viewing / The Beckman Institute Courtyard

SESSION E – Mesoscale Focus - Chair: Nagarajan Vaidehi - Manager / MSC / Biomacromolecular Simulations

E1

13:15

Gyeong Hwang

MSC

Multiscale Modeling and Simulation of Semiconductor Processing

E2

13:40

Valeria Molinero

MSC

Coarse grain modeling of biopolymers

E3

14:00

Alejandro Strachan

MSC

Multi-Scale modeling of diffusion of gases in polymers

E4

14:25

Gregg Caldwell

MSC

Surface properties of some selected polymers

E5

14:55

Mario Blanco

MSC

First-Principles Flory-Huggins Interaction Parameters c for the Simulations of Diblock Copolymers

 

15:15pm

Break

Beckman Institute Courtyard

E6

15:35

Rachel Niemer

MSC

Vapor-liquid equilibrium phase diagrams for environmental applications

E7

15:55

Mamadou Diallo

MSC/Howard

First principles Simulations of humic acid systems

E8

16:15

Gerhard Golbeck-Wood

MSI

Simulations of Phase Equilibria

E9

16:35

Weiqiao Deng

MSC

Mechanism of Transition Metal Catalyzed Growth of Single-Wall Carbon Nanotubes

SESSION F - Methods Focus II - Chair: Mario Blanco – Manager, PSDC/ MSC

F1

16:50

Georgios Zamanakos

MSC

Fast methods for predicting solvent effects in macromolecular systems

F2

17:10

Guan Hua Chen

Hong Kong U.

Linear scaling QM for nonlinear optical systems

F3

17:30

Peter Meulbroek

MSC

Designing and using a database system to improve the prediction of chemical properties: wading through the buzzwords

F4

17:50

Rick Muller

MSC

Database Tools for Materials Properties

΅

18:10

Bill Goddard

Director/MSC

Closing Remarks

΅

18:20

Finish

Congratulations – Bill Goddard – 2001 Tolman Award Recipient

΅

18:30

 

MSC 2001 BBQ – BI Courtyard

 

Thank You for attending MSC 2001

We look Forward to Seeing you on March 28 and 29th at MSC 2002, with More New and Exciting Results !!