[LA-SiGMA-funded] LI-LA-SiGMA seminar Today, March 15nd

[Dentcho Genov]

Dear All,

 

This is a kind reminder that our next LI-LA-SiGMA seminar is today, March
15th at 2.00pm. Our speaker is Dr. Steven O. Nielsen from University of
Texas at Dallas. Dr. Nielsen is visiting LSU thanks to Dr. Bin Chen.

 

Title: Adaptive multiscale molecular dynamics simulations of soft matter

 

Abstract: Understanding mesoscopic phenomena in terms of the fundamental
motions of atoms and electrons poses a strong challenge for molecular
simulation. This challenge is being met by multiscale modeling techniques
that aim to bridge between the microscopic and mesoscopic time and length
scales. In such techniques different levels of theory are combined to
describe a system at a number of scales or resolutions. In adaptive hybrid
simulations, the different levels are used in separate spatial domains, and
matter can diffuse from one region to another with an accompanying
resolution change.  Until now, however, adaptive atomistic/coarse-grained
(AA/CG) molecular dynamics simulations have had very limited applicability
because the on-the-fly CG-to-AA transformation is problematic in all cases
with the exception of molecules with a single particle CG representation.
Here, we solve this problem by combining a transitional healing region with
a rotational dynamics of rigid AA fragments in the CG region. Error control
is obtained by analysis of the AA/CG energy flow. We illustrate the method
with adaptive multiscale simulations of liquid hexane and of a dilute
polymer solution in a theta solvent.

 

The access grid locations are as follow: 

 

Tulane: AG room: 403 Stanley Thomas Hall

University of Louisiana at Lafayette: AG room: Abdalla Hall

Southern University:  AG room: 218 Moore Hall

UNO: AG room:  SC 2002

LSU: AG room:  Johnston 338

LATECH: AG room: 234 Netken Hall

 

Please, distribute this email to your students and colleagues.

 

Kind Regards,

Dentcho

 

----

Dentcho A. Genov, PhD

The LONI Institute Fellow

Assistant Professor of Physics & Electrical Engineering

Louisiana Tech University, Engineering Annex, Room 220

599 W Arizona Ave, Ruston LA 71272

 

Phone: (318) 257-4190, Fax: (318) 257-2777

Webpage: http://www.phys.latech.edu/~dgenov/

 

 

 

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