Materials and Process Simulation Center Home Page

Announcements:

MSC2010 will take place on March 25-26, 2010.
Register Here.

NSF Current: A Nano Approach to Water Filtration. work related to Dr. Mamadou Diallo.

Ekaterina Tkatchouk Poster "Rotational State Molecular Electronics" at the FENA Annual Review won best poster award this year (Si-Ping Han won in 2008). Her poster can be read from here.

Hyungjun Kim Poster at FENA described "Negative Differential Resistance of SAM of Oligo (Phenylene Ethylene) on Au (111) Surface : Electric Field Induced Conformational Change Mechanism." To see this poster click here.

Recent Publications:

New Paper on Chiral Plaquette Polaron Paradigm for high temperature superconductors.

Silicon nanowires as efficient thermoelectric materials,
Boukai AI, Bunimovich Y, Tahir-Kheli J, Yu J, Goddard WA, Heath JR,
Nature 451 (7175): 168-171 (2008)
Further discussion in Nature News & Views and Science.

Older Announcements

The objectives of the MSC:

To develop methods required for first principles multiscale multi-paradigm based predictions of the structures and properties of proteins, DNA, polymers, ceramics, metal alloys, semiconductors, organometallics and to apply these methods to design new materials for pharma, catalysis, microelectronics, nanotechnology, and superconductors.

Activities at the MSC:

Research projects in the MSC are supported by industry (current sponsors include ChevronTexaco, Aventis Pharma, Berlex Biopharma, Nissan Motor Co., and Intel) and government (current sponsors include DARPA, DOE, ONR, NSF, NIH).

These projects cover applications ranging from design of new drugs acting on G-Protein Coupled Receptors and incorporation of novel amino acids into biopolymers, to design of homogeneous catalysts for activation of CH4, to fuel cells (improved catalysts for anodic and cathodic processes and improved proton or oxygen transport membranes), to designing new molecular microelectronics materials, to nanoelectronics and self assembly on nanoscale systems, to new additives for wear inhibition in auto engines, to control of wax deposition in oil pipelines numerous, to new materials for fire fighting foams, to homeland security.

The methods being developed include new functionals for quantum mechanics (QM) Density functional theory , new reactive force fields (FF) for molecular dynamics (MD), extracting free energies from MD, multiscale and multi-paradigm coupling of QM, FF, MD to gain first principles predictions of mesoscale and macroscale systems.

Particular focus areas at the MSC:

Biotechnology, Catalysis, Nanoscale Environmental Science and Technology, Fuel Cells, Multiscale Modeling, Molecular Dynamics, Mesoscale Chemistry, Molecular and Nanoelectronics, Reactive Force Fields

MSC information

Links for MSC Members and Associates
Group Page
Information and links page for Caltech members of the center.

Link to Caltech Home Page
Caltech Map

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Last Modified $Date: 2010/02/08 01:30:35 $ by $Author: dlw $