The generalized van der Waals theory of pure fluids and mixtures
A goal of our continuing work in this area is to develop equations of state based on theory and computer simulation for complex chain molecules and polymers. Over the last year we have been concentrating our efforts on small, rigid molecular fluids, models for molecules such as nitrogen, ethane, carbon disulfide, and propane, and trying to understand what are the important features of these fluids which must be accounted for in their thermodynamic description, as well as developing methods for dealing with long chain molecules. Our principal tools for gaining insight into the thermodynamic and structural behavior of molecular fluids has been the generalized van der Waals partition function, a generalization of perturbation theory based on other than hard-core reference fluids, Monte Carlo computer simulation and more recently molecular dynamics simulation based on a new program we have developed. 13 refs.
- Research Organization:
- Delaware Univ., Newark, DE (United States). Dept. of Chemical Engineering
- Sponsoring Organization:
- DOE; USDOE, Washington, DC (United States)
- DOE Contract Number:
- FG02-85ER13436
- OSTI ID:
- 5388522
- Report Number(s):
- DOE/ER/13436-6; ON: DE91017549
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
400201* -- Chemical & Physicochemical Properties
ALKANES
COMPUTERIZED SIMULATION
COULOMB FIELD
DOCUMENT TYPES
ELECTRIC FIELDS
EQUATIONS
EQUATIONS OF STATE
FLUIDS
FUNCTIONS
HYDROCARBONS
MECHANICS
MONTE CARLO METHOD
ORGANIC COMPOUNDS
PARTITION FUNCTIONS
PERTURBATION THEORY
POLYMERS
PROGRESS REPORT
QUANTUM MECHANICS
SIMULATION
THERMODYNAMIC ACTIVITY
VAN DER WAALS FORCES