title: Estimation of flattening coefficient for absorption and circular dichroism using simulation.
abstract: The absorbance and circular dichroism (CD) of suspensions is lower than if the same amount of chromophore were uniformly distributed throughout the medium. Several mathematical treatments of this absorption flattening phenomenon have been presented using various assumptions and approximations. This article demonstrates an alternative simulation approach that allows relaxation of assumptions. On current desktop computers, the algorithm runs quickly with enough particles and light paths considered to get answers that are usually accurate to better than 3%. Results from the simulation agree with the most popular analytical model for 0.01 volume fraction of particles, showing that the extent of flattening depends mainly on the absorbance through a particle diameter. Unlike previous models, the simulation can show that flattening is significantly lower when volume fraction increases to 0.1 but is higher when the particles have a size distribution. The simulation can predict the slope of the nearly linear relationship between flattening of CD and the absorbance of the suspension. This provides a method to correct experimental CD data where volume fraction and particle size are known.
authors.affiliation: WestCHEM, Department of Pure and Applied Chemistry, University of Strathclyde, Cathedral Street, Glasgow G11XL, UK. p.j.halling@strath.ac.uk
authors.forename: Peter J
authors.initials: PJ
authors.lastname: Halling
mesh_terms: D000042:Absorption; D000465:Algorithms; D002942:Circular Dichroism / Q000379:methods*; D003198:Computer Simulation; D010316:Particle Size