Activity Coefficients and Buffer Capacity
Buffer chemistry is important in chemical industry and research, food industry, medicine and many other technology areas, and laboratory and lecture studies of acid-base systems, including buffers, are important components of the science curriculum for Life Science students. Consequently, buffer research which has the aim of contributing new knowledge( activity coefficients) and to intellectual growth in Life Science students are of interest. Buffer capacity measurements offer a new method for determining activity coefficients for the anions of weak acid buffers and the cations of weak base buffer components. Working both with undergraduate students and on my own, our buffer capacity titration results have been presented at several NYIT SOURCE events by NYIT Life Sciences for ammonia/ammonium chloride and acetic/sodium acetate buffers1.
Development of Computer Software for Chemical Modeling and Data Analysis
Methods of statistical analysis of data and numerical modeling for chemical reactions, especially for determinations of end-point and thermodynamic equilibrium constants for acid-base and precipitation titrations, are being used more and more beginning first in quantitative analysis courses and continuing on into applications in chemical research. For example, as we explore new avenues in buffer chemistry, new data analysis methods are required and are being developed and used in our undergraduate courses and Life Sciences faculty research programs2.
Use of Ab-initio Quantum Chemistry to Simplify Understanding of Oxy-acid Chemical Formulas
The secret-oxy acid code for formulas of oxy-acids provides simple rules for writing chemical formulas of oxy acids beginning with the reference formula HcXOn ; element X is one of the non-metals or transition metals. Simple geometric models and quantum chemistry calculations for gas phase oxy-acids conducted using GAUSSIAN.98W program suite are being used to correlate thermodynamic stability with chemical composition(chemical formula). Whether changes in the reference formula HcXOn proceed by reducing oxygen or increasing hydrogen content to give new oxy-acids are of interest. In addition, we are very interested in extending these calculations to include solvation and to sort through acid strength orders3.
Development of Computer Methods for Studying Vibration-rotation Properties of Molecules
My ab-initio electronic structure and variational vibration-rotation computer methods have provided important contributions to the understanding and discovery of the H3+ ion and to the modeling of potential energy functions and calculation of vibration energies for H2O, O3, SO2 and other atmospheric molecules4.
Fateha Ahmed, Aisha Ashfaq, Fauzia Bagum, Larab Giniyani, with Faculty Mentor Dr. Grady D. Carney, Ammonia-Ammonium Chloride Buffer Capacity and Activity Coefficients, NYIT SOURCE, 2012; (b) Uzma Usmaini, Alina Darevskaya, Michael Marzan with Faculty Mentor, Dr. Grady D. Carney, Buffer Capacity Titration for a Base Buffer, Poster Paper #16, American Chemical Society Connecticut Valley Section 2009 Undergraduate Symposium and Awards Luncheon, Connecticut College, Saturday, April 25, 2009; and NYIT SOURCE, 2009; (c) Joanna Ma and Sylvia Garcia with Faculty mentor, Dr. Grady D. Carney, Activity coefficients and buffer capacity titration, NYIT SOURCE, 2008.
Aisha Ashfaq and Fateha Ahmed, “Comparison of Gran Plot Method and the DSNLLS method Using Potentiometric Titration”, with Faculty mentor, Dr. Grady D. Carney, NYIT SOURCE, 2011; (b) Ronika Sethi, “Tangent Line Method for Determining Titration Equivalence Point”,, with Faculty mentor, Dr. Grady D. Carney, NYIT SOURCE, 2012.
Jaysh Shah and Maciej Domarad with Faculty Mentor Dr. Grady D. Carney, Oxy-acid preference for oxygen or hydrogen, NYIT SOURCE, 2006; (b) Jayesh Shah, with Faculty Mentor, Dr. Grady D. Carney, Chemical formulas for oxy-acids, NYIT SOURCE, 2005.
G. D. Carney, Vibration correlation energies for deuterated H3+ molecules, J. Chem. Soc., Faraday Trans., 1988;