DEPARTMENT OF MATHEMATICAL SCIENCES

APPLIED AND COMPUTATIONAL MATHEMATICS SEMINAR

**Speaker:** Dr. Pak-Wing Fok, Mathematics, University of Delaware

**Title: ***
Reconstruction of bond potentials from multiple rupturing time data
*

**Abstract:**
We explore the reconstruction of the functional form of the potential
energy surface of a molecular bond from distributions of its rupture
times. For a single measured first passage time (FPT) distribution the
inverse problem is ill-posed and only a few attributes (such as the
height and width of an energy barrier) can be reconstructed.
However, reconstruction of finer details of the bond potential can
be achieved by simultaneously using two or more measured FPT
distributions, obtained under different physical conditions. For
example, by changing the potential energy surface by known
amounts, the additional FPT distributions render the inverse problem
less ill-posed. We demonstrate the feasibility of reconstructing
potential with multiple minima, motivate general rules for
optimizing the reconstruction, and discuss further applications and
extensions.

**Time:** Friday, Oct. 30, 2009, 1:30-2:30 p.m.

**Place:** Science and Tech I, Room 242

Department of Mathematical Sciences

George Mason University

4400 University Drive, MS 3F2

Fairfax, VA 22030-4444

http://math.gmu.edu/

Tel. 703-993-1460, Fax. 703-993-1491