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.

REFERENCES

1. (a) 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.
2. (a) 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.
3. (a)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.
4. (a) G. D. Carney, Vibration correlation energies for deuterated H3+molecules, J. Chem. Soc., Faraday Trans., 1988; (b) G. D. Carney, Vibration correlation energies for deuterated H2O, D2O, T2O, O3, and SO2 , Poster Paper, Faraday Symposium, Faraday Division of the Royal Society of Chemistry, University of Reading, Reading England,1988; (c) G. D. Carney, D. Lesseski, and S. M. Adler-Golden, Comparison of force fields and calculation methods for vibration intervals of isotopic H3+molecules, J. Chem Phys., 1986; (d) S. M. Adler-Golden and G. D. Carney, Formulas for transforming from internal coordinates to Eckart frame coordinates of a symmetric molecule, Chem. Phys. Letts., 1985; (e) S. M. Adler-Golden, S. R. Langhoff, C. W. Bauschlicher, Jr., and G. D. Carney, Theoretical calculation of ozone vibrational intensities, J. Chem. Phys., 1985; (f) G. D. Carney, D. Lesseski, W. Reed and L. Pavlovich, A comparison of quantum mechanical and semi-classical SCF theories for H2O, and O3, 40th Molecular Spectroscopy Symposium, Ohio State University, 1985; (g) W. E. Reed with Faculty Mentor Dr. Grady D. Carney, Calculation of vibrational energies using semi-classical self-consistent field and quantum mechanical self-consistent field methods, Senior Thesis for Chemistry Major, Allegheny College Printing Office, 1985; (h) D. C. Lesseski with Faculty Mentor Dr. Grady D. Carney, Semi-classical self-consistent field and quantum mechanical self-consistent field vibrational levels for O3, H2O, and H3+, Senior Thesis for Chemistry Major, Allegheny College Printing Office, 1985; (i) L. Pavlovich with Faculty Mentor Dr. Grady D. Carney, A quantitative comparison of the quantum mechanical self-consistent field model to the semi-classical self-consistent field model, Senior Thesis for Chemistry Major, Allegheny College Printing Office, 1985; (j) G. D. Carney and S. Adler-Golden, Improvements in vibration interval predictions for H3+, 40th Molecular Spectroscopy Symposium, Ohio State University, 1985; (k) G. D. Carney and D. Lesseski, Ab-initio quartic force fields in dimension-less normal coordinates for H3+, 40th Molecular Spectroscopy Symposium, Ohio State University, 1985; (l) D. Cropek and G. D. Carney, A Numerical variational algorithm for calculating vibration intervals of bent triatomic molecules, J. Chem. Phys., 1984; (m) G. D. Carney, Apple II+ computer programs for molecular calculations, American Association of Physics Teachers Meeting, West Virginia University, 1984; (n) G. D. Carney and D. Cropek, A numerical variational method for calculating vibration intervals of bent triatomic molecules, Fifth IMACS Inter. Symp. On Computer Methods for Partial Diff. Equations, Lehigh University, 1984; (o) G. D. Carney, Spectroscopic constants for tritiated and deuterated H3+ , Canadian J. Phys., 1984. This paper was selected as one of the contributions in the December 1984 issue of this journal which was dedicated to Dr. Herzberg on the occasion of his 80th birthday; (p) G. D. Carney, Vibrational intervals for tritiated H3+ and D3+, Chem. Phys. Letts., 1981; (q) G. D. Carney, Spectroscopic Bv constants for Rydberg states of D3 , J. Chem. Phys., 1981; (r) G. D. Carney and R. N. Porter, Ab-initio prediction of the rotation-vibration spectrum of H3+ and D3+, Phys. Rev. Letts., 1980; (s) G. D. Carney, Comparisons of ab-initio and empirical vibrational intensities for isotopic water molecules, J. Quant. Spectrosc. Radiat. Transfer, 1980; (t) G. D. Carney, Rotation energies for deuterated H3+ oscillators in zero-point states of vibration, Chem. Phys., 1980; (u) G. D. Carney, Spectroscopic Bv constants for Rydberg states of H3 and D3 , J. Chem. Phys., 1980; (v) G. D. Carney, S. Giorgianni, and K. Narahari Rao, Strengths of ozone fundamentals in the infrared: variational calculations, J. Mol. Spectroscopy, 1980; (w) G. D. Carney, Refinements in the vibration frequencies of H3+ and D3+, Mol. Phys., 1980;(x) G. D. Carney, Comparison of experimental and ab-initio line strengths for H2O and HDO, Appl. Spectrosc., 1979; (y)L. A. Curtiss, S. R. Langhoff, and G. D. Carney, Ab-initio SCF and CI calculations of the dipole moment function of ozone, J. Chem. Phys., 1979;(z) G. D. Carney, A new interpretation of Petty and Moran’s ion-impact Ne-H3+ experiment, J. Chem. Phys., 1979; (aa) G. D. Carney, Application of Simons-Parr-Finlan expansions to ab-initio force fields for bent AB2molecules, Mol. Phys., 1979; (bb)G. D. Carney, L. L. Sprandel and C. W. Kern, Variational approaches to vibration-rotation spectroscopy for polyatomic molecules, Adv. Chem. Phys., 1978; (cc) G. D. Carney, S. R. Langhoff, and L. A. Curtiss, Variational calculations of vibrational properties of ozone, J. Chem. Phys., 1977; (dd)G. D. Carney and R. N. Porter, Ab-initio prediction of the vibration spectra of the deuteratedspeciesof H3+ , Chem. Phys. Letts., 1977; (ee) G. D. Carney and G. Wolken, Application of the Simons-Parr-Finlan potential to chemisorption, Chem. Phys. Letts., 1976; (ff) G. D. Carney, L. A. Curtiss and S. R. Langhoff, Improved potential functions for AB2 molecules: water and ozone, J. Mol. Spectrosc., 1976; (gg) G. D. Carney, L. A. Curtiss and S. R. Langhoff, Vibrational energies for isotopically substituted water: application to laser isotope separation, Applied Spectrosc., 1976; (hh) G. D. Carney and R. N. Porter, H3+ab-initio calculation of the vibration spectrum, J. Chem. Physics, 1976;(ii) G. D. Carney and C. W. Kern, Vibration-rotation analysis of some nonlinear molecules by a variational method, Inter. J. Quant. Chem. Symp., 1975; (jj) G. D. Carney and L. A. Curtiss, Theoretical calculations of spectral quantities for monitoring atmospheric ozone, RESEARCH FUTURES( Battelle Institute, Columbus, Ohio), 1975;(kk) G. D. Carney and R. N. Porter, H3+ : geometry dependence of electronic properties, J. Chem. Phys., 1974;(mm) and G. D. Carney, Ab-initio calculation of vibration-rotational properties for the ground electronic of the H3+ molecule ion, Ph. D. Dissertation, University of Arkansas, 1973; see also Disssertation Abstracts International, B, 1956(1973).