Prediction of thermodynamic properties of coal derivatives. Annual technical report, March 1, 1992--February 28, 1993

Technical Report · Sun Nov 01 04:00:00 EST 1992

DOI:https://doi.org/10.2172/10107992· OSTI ID:10107992

Donohue, M D

The purpose of this research program is to understand and model the effect of the different intermolecular forces on the thermodynamic properties of systems containing pure compounds and mixtures. The compounds under consideration vary considerably in size, shape and energy. Therefore in order to develop a theory capable of describing accurately the thermodynamic properties and phase behavior of such systems over a wide range of temperature and pressure, one has to take into account explicitly the differences in shape and size among the various compounds as well as the different type of intermolecular interactions. We have developed equations of state for pure-component chain molecules. We have shown that the excellent performance of complicated theories such as the Generalized Flory Dimer (GFD) theory can be mimicked by simpler equations, if certain assumptions for the shape parameters are made. We developed engineering correlations based on the GFD theory, using local composition theory to take into account the attractive contribution. We compared various methods for the calculation of the repulsive and attractive contributions against computer simulation data for hard and square-well chains, and experimental data from the literature. We also have studied microstructure and local order in fluids that contain asymmetric molecules. In addition, simple cubic equations of state have been applied to calculate physical and chemical-reaction equilibria in non-ideal systems. In order to obtain a better understanding of the intermolecular forces and to test some of our recent models, we have performed considerable experimental work. We used FT-IR to examine the self-association of aliphatic alcohols due to hydrogen bonding. In addition, FT-IR spectroscopy was used to investigate Lewis acid-base interactions between probe and entrainer-cosolvent molecules.

• Research Organization: Johns Hopkins Univ., Baltimore, MD (United States). Dept. of Chemical Engineering
• Sponsoring Organization: USDOE, Washington, DC (United States)
• DOE Contract Number: FG02-87ER13777
• OSTI ID: 10107992
• Report Number(s): DOE/ER/13777--5; ON: DE93005720
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201
ALCOHOLS
CHEMICAL AND PHYSICOCHEMICAL PROPERTIES
EQUATIONS OF STATE
FOURIER TRANSFORMATION
INFRARED SPECTRA
INTERMOLECULAR FORCES
MIXTURES
NUMERICAL DATA
ORGANIC COMPOUNDS
PRESSURE DEPENDENCE
PROGRESS REPORT
SHAPE
SIZE
TEMPERATURE DEPENDENCE
THERMODYNAMIC PROPERTIES