Ponente: Dr. Jonathan K. Whitmer
Procedencia: University of Notre Dame


Free energies provide essential information about the properties and
structure of materials, including self-assembled colloidal clusters,
crystals, and folded protein states. Calculations of the free energy are
challenging, particularly when the associated landscape exhibits large,
rapidly varying features. The use of advanced sampling algorithms, in
particular a class known as flat-histogram methods, has permitted accurate
silico* measurements of a wide array of different material and physical
properties. This seminar will present recent developments made by our group
to improve the accuracy and utility of advanced sampling methods, and
discuss how free-energy calculations have been used in our work on
polyelectrolytes, ion-filtration membranes, and liquid-crystalline systems
to answer fundamental questions surrounding phase transitions,
self-assembly, transport, and elastic response.

Viernes 20 de mayo, 13 hr
Auditorio del IF