Papers by John P. O'Connell
Chemical engineering education, Apr 1, 1993
(Berkeley). He taught thermodynamics and statistical mechanics as well as rr.aterials science for... more (Berkeley). He taught thermodynamics and statistical mechanics as well as rr.aterials science for chemical engineers at the University of Florida from 1966-88. His research on varieties of fluids involves theory, molecular simulation, and experiment.
Concentrated surfactant/alcohol/oil/brine systems are to be used in certain enhanced oil recovery... more Concentrated surfactant/alcohol/oil/brine systems are to be used in certain enhanced oil recovery processes. However, there have been no studies showing the influence of hydrostatic pressure up to reservoir conditions on the phase behavior of either model or candidate surfactant systems. This paper presents results observed with a model system that has several phases including liquid crystalline (anisotropic) microstructures and with a candidate system that shows surfactant phase transitions as a function of salinity. In both cases, surprisingly low pressures can have significant effects on the system. The equilibrium phase behavior changes in the first case, while both equilibrium and transient effects are seen in the latter. The potassium oleate systems were prepared from a stock 1.0 N KOH solution to which n-hexanol and oleic acid were added and shaken and then to which n-hexadecane was added. Agitation was continued until only one phase was seen at room temperature. The final co...
Pure and Applied Chemistry, 2021
Scientific projects frequently involve measurements of thermophysical, thermochemical, and other ... more Scientific projects frequently involve measurements of thermophysical, thermochemical, and other related properties of chemical compounds and materials. These measured property data have significant potential value for the scientific community, but incomplete and inaccurate reporting often hampers their utilization. The present IUPAC Technical Report summarizes the needs of chemical engineers and researchers as consumers of these data and shows how publishing practices can improve information transfer. In the Report, general principles of Good Reporting Practice are developed together with examples illustrating typical cases of reporting issues. Adoption of these principles will improve the quality, reproducibility, and usefulness of experimental data, bring a better level of consistency to results, and increase the efficiency and impact of research. Closely related to Good Reporting Practice, basic elements of Good Research Practice are also introduced with a goal to reduce the num...
2011 ASEE Annual Conference & Exposition Proceedings
(SJSU). She has taught ten different courses, including core chemical engineering courses at the ... more (SJSU). She has taught ten different courses, including core chemical engineering courses at the graduate and undergraduate levels, Biochemical Engineering lecture and laboratory courses and a bioethics general education course. She has research experience in the areas of biosensors, enzyme kinetics, cell culture, fermentation and bioprocess engineering. Among her professional positions, she has spent one year as a Visiting Scientist at Genencor, a Danisco Division, where she developed a metabolic flux model for an enzyme production process. Additionally, after her postdoctoral research at the ETH-Zurich, she obtained a Science and Diplomacy Fellowship from the American Association for the Advancement of Science to spend a year working in the U. S. Agency for International Development providing technical expertise to the Child Health Research Project which promoted research targeting the reduction of child mortality in third world countries. She has 19 publications and 2 patents, has received over $1MM in grants since joining SJSU. She currently serves on the Executive Committee of the ACS Biochemical Technology Division and on the advisory board of the Society of Biological Engineering.
Journal of Chemical & Engineering Data, 2013
This article describes a 10-year cooperative effort between the U.S. National Institute of Standa... more This article describes a 10-year cooperative effort between the U.S. National Institute of Standards and Technology (NIST) and five major journals in the field of thermophysical and thermochemical properties to improve the quality of published reports of experimental data. The journals are Journal of Chemical and Engineering Data, The Journal of Chemical Thermodynamics, Fluid Phase Equilibria, Thermochimica Acta, and International Journal of Thermophysics. The history of this unique cooperation is outlined, together with an overview of software tools and procedures that have been developed and implemented to aid authors, editors, and reviewers at all stages of the publication process, including experiment
Fluid Phase Equilibria, 2013
S u MMA RY In Section I of this Report, we briefly progress during the second funding period (1/1... more S u MMA RY In Section I of this Report, we briefly progress during the second funding period (1/1/90-12/31/90) and describe plans for the thi,'d and final funding period (1/1/91-12/31/9t). Progress ha,s been made on the four main objectives of the research program as origina,lly envisaged. The research has also broadened somewhat into the the related area of electrolytes in. compressible media. We have also strengthened our program by collabora-Nationa,1 Laboratory in Oak Ridge, TN tion with researchers at Oak Ridge and the ?{ational Institute of Standards and Technology in Ga ithersburg, MD. During the current period, five manuscripts have been submitted for :' publication aclcnowledging DOE support from t,tlis grant and five papers l_ased on work conq)let, ed this year lla\'e l)(,(ul sul)lnitt.ed or accept, cd for presentation at coifferences during t,his and tl,e coining year. .... NASIEFI This report was prepared as an account of" work sponsored by an agency of the United States Gr,vcrnrncnt. Neither the United States Government nor any agency thereof, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recom-/.. mcndation, or favoring by the United States Government or any agency thereof. The views and opinions o_" authors expressed herein do not necessarily state or reflect those of the _/-United States Government or any agency thereof.
Fundamentals for Applications
Fluctuation Theory develops exact relations between integrals of molecular correlation functions ... more Fluctuation Theory develops exact relations between integrals of molecular correlation functions and concentration derivatives of pressure and chemical potential. These quantities can be usefully correlated, particularly for mechanical and thermal properties of pure and mixed dense fluids and for activities of strongly nonideal liquid solutions. The expressions yield unique formulae for the desirable thermodynamic properties of activity and density. The molecular theory origins of the flucuation properties, their behavior for systems of technical interest and some of their successful correlations will be described. Suggestions for fruitful directions will be suggested.
Industrial & Engineering Chemistry Research, 2012
The Gibbs−Helmholtz (G-H) equation connects vapor−liquid equilibrium (VLE) and calorimetric data.... more The Gibbs−Helmholtz (G-H) equation connects vapor−liquid equilibrium (VLE) and calorimetric data. If experimental measurements for the heat of solution are not available, they may be estimated through the G-H equation. Further, if both VLE and heat-of-solution data are available, their mutual thermodynamic consistency can be evaluated through the G-H equation, to develop the most accurate and reliable model. This kind of analysis is particularly useful for chemical-absorption systems, such as the capture of CO 2 using aqueous solutions of amines, where regeneration energies are significant. In this work, the G-H equation is derived to unambiguously relate the commonly used form to the rigorous and general form, including for systems where phase equilibrium is accompanied by chemical reactions in any phase. The effect of approximations and the range of applicability of the common G-H equation are first applied to data generated for a simple VLE system by an equation of state, with different reliability found for the vapor and liquid phases. Next, consistency is evaluated for many VLE and calorimetric data for CO 2 absorption in aqueous MEA (monoethanolamine). It is shown that some VLE and/or calorimetric data sets are likely to be in error and that the experimental VLE and CO 2 heat of solution at the highest temperatures are currently uncertain.
Fluid Phase Equilibria, 2009
A requirement for submission of a manuscript describing properties is a literature search and com... more A requirement for submission of a manuscript describing properties is a literature search and comparison of the results with previously reported literature values. Often, reviewers cannot make informed decisions regarding the manuscript because the authors have made only a minimal literature review and comparisons. It is then an unacceptable burden to require reviewers to research previously published literature data to ensure a proper comparison has been made and hence determine the ultimate worth of the manuscript. To accommodate this, a new arrangement has been made with the Thermodynamics Research Center (TRC) of the National Institute of Standards and Technology (NIST). Specifically, thermophysical property data for systems reported in a newly submitted manuscript will be compared against the NIST TRC databases.
Fluid Phase Equilibria, 2001
ABSTRACT The recently proposed model [Geochim. Cosmochim. Acta 64 (2000) 495; Geochim. Cosmochim.... more ABSTRACT The recently proposed model [Geochim. Cosmochim. Acta 64 (2000) 495; Geochim. Cosmochim. Acta 64 (2000) 2779] for correlating the infinite dilution partial molar properties of aqueous nonelectrolytes is briefly outlined. The approach is fundamentally based on the A12=V20/κRT parameter, related to the infinite dilute solute–water direct correlation function integral. The A12 parameter is considered as a semiempirical function of temperature and density. At supercritical temperatures thermodynamic integrations of this function allow calculation of all thermodynamic functions of hydration (V20, ΔhG0, ΔhH0 and ΔhCp0) of a solute. An extension to subcritical conditions is done using an auxiliary ΔhCp0(T, Pr)-function, which describes the temperature course of the heat capacity of hydration of a solute at Pr=28 MPa and subcritical temperatures. The variations of the ΔhCp0(T, Pr)-function are constrained by known values of ΔhG0, ΔhH0 and ΔhCp0 at ambient and supercritical conditions. This model, which was used earlier to correlate properties of a few dissolved gases, is successfully employed here to describe V20, ΔhG0, ΔhH0 and ΔhCp0 experimental results for a number of aqueous nonelectrolytes, including ones of high polarity (alcohols, amines, acids and amides) and/or large size (hexane and benzene).
Industrial & Engineering Chemistry Research, 2018
Variations of the heat flows and entropy generation for binary distillation systems are investiga... more Variations of the heat flows and entropy generation for binary distillation systems are investigated with varying feed composition, feed condition, and feed stage for a fixed number of stages and product purities, along with the effects of imposed irreversibilities. For ambient feed and products, both full system and column-only results were obtained using AspenPlus V9 for the systems benzene-toluene and methanol-water at one bar pressure. An optimum feed stage exists at the Maximum Driving Force composition. Reboiler heat input is strongly correlated with reflux rate and with feed enthalpy. While system heat input is linearly correlated with entropy generation, the relation of reboiler heat to entropy generation depends on the selected material basis. Full system energy input and entropy generation are minimized for cold feed, though they are maximized when considering only the column. Entropy generation for heat transfer over a 5K temperature difference is equivalent to tray efficiencies reduced to 60%.
Systems with azeotropes cannot be separated by simple distillation since the vapor and liquid com... more Systems with azeotropes cannot be separated by simple distillation since the vapor and liquid compositions are the same. Variation of the applied pressure can shift the azeotropic composition out of the range of purification of a single column or may allow pressure swing operation of two columns. Because of the sensitivity of column size to accurate estimates of the relative volatility, it is important to use reliable phase equilibrium thermodynamics when exploring the possibility of varying pressure to avoid an azeotrope. Based on an analysis of the pressure sensitivity of azeotropic compositions, we show examples of the impact of different modeling strategies for binary and multicomponent mixtures.
Chemistry International, 2021
Fluid Phase Equilibria, 2020
A thermodynamic analysis is presented to correlate and predict reaction equilibrium properties fo... more A thermodynamic analysis is presented to correlate and predict reaction equilibrium properties for enzyme-catalyzed synthesis of valuable chemical compounds, such as small-molecule pharmaceuticals. Utilization of group-contribution methods is shown for obtaining reference-state ideal gas and standardstate solution Gibbs energies of formation of reactants and products, as well as for estimating solution nonidealities. Several transaminase reactions have been treated. These cases were previously shown not to be accurately predicted by estimates of Gibbs energies of formation from group contributions. This work achieves accurate descriptions of the data by regressing some unknown component values with a method that accounts for uncertainties in property and data uncertainties. The results and methodology can be applied to many biosystems, but having some reaction equilibrium measurements with uncertainties that involve the species of interest are essential for reliable results.
Journal of Chemical & Engineering Data, 2017
We respond to the comments by Glass and Mitsos regarding our approach to validation of binary liq... more We respond to the comments by Glass and Mitsos regarding our approach to validation of binary liquid−liquid equilibrium data.
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Papers by John P. O'Connell