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Many methods of calculation are used to predict structure activity relationships, molecular geometries, molecular structure and optical properties.
Chemistry modeling at Kodak ranges from quantum mechanical studies at the molecular level to numerical simulations of fluid flow and particle packing at the mesoscale level.
In recent years computational chemistry, has seen an explosive growth. The growth in uptake of computational chemistry usage has been driven, in large part, by the advent of easy-to-use graphical "front ends" such as GaussView and Spartan.
Kodak theoreticians have developed and applied methods for the calculation of Raman, IR and NMR spectra, in one study using comparisons of computed and experimental NMR spectra to help describe the geometry of important photographical chemicals, and in another study using a comparison of computed and experimental Raman spectra to determine silver ion binding sites in X-ray film chemicals.
For over 10 years, quantum chemical calculations of molecular properties such as triplet energies, bond strengths, oxidation potentials and reduction potentials have guided the discovery of new organic light-emitting diode (OLED) materials - involving the computational chemist in every phase from molecular design to device degradation mechanisms.
Moving up to larger molecules or and or bigger datasets, Kodak computational chemists have developed molecular mechanical force fields for rapid geometry/conformer optimization and searching, produced semi-empirical methods for studying light absorption, and used quantitative structure-activity relationships (QSAR) to study biological toxicity.
This research work is aimed at predicting the behavior of fluids on different surfaces. It is particularly useful for predicting drop spread on inkjet media. Another aspect of this work helps to predict how particles organize "in free fall." This work is an effort to find alternative shapes for improved physical properties of packed layers. Again, this has substantial significance to managing printability of inks on a porous receiver and managing the properties such as coalescence.
Inkjet printing relies on porous media to absorb the carrier fluid that is used to convey the colorant to the substrate. The behavior of drops spreading on the surface and absorbing into the media are important issues for the quality of the image.
