Improved model of molecular bonding
Thursday, September 6, 2012 - 08:04
in Physics & Chemistry
(Phys.org)—Material properties and interactions are largely determined by the binding and unbinding of their constituent molecules, but the standard model used to interpret data on the formation and rupturing of molecular bonds suffers from inconsistencies. A collaboration of researchers led by a scientist at the U.S Department of Energy (DOE)'s Lawrence Berkeley National Laboratory (Berkeley Lab) has developed a first-of-its-kind model for providing a comprehensive description of the way in which molecular bonds form and rupture. This model enables researchers to predict the "binding free energy" of a given molecular system, which is key to predicting how that molecule will interact with other molecules.