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Title: A model for simulating autoclave-reactor pressure histories

Abstract

Small heated-batch reactors, frequently referred to as autoclave reactors, are often used in developing information for a proposed new chemical/physical processing step. These systems often entail considerable pressure buildup during the course of operation. This report describes a model formulated to simulate well mixed autoclave reactors. The model solves a system of differential and algebraic equations which describe vapor/liquid equilibrium and chemical reactions in the reactor during a heating and cooling cycle. The model allows any number of chemical species to be defined. Phase equilibrium considerations are limited to systems with one liquid and one vapor phase, although some provisions for dealing with a second pure water liquid phase are considered. Equilibrium constraints are formulated using fugacity and activity coefficients. A new version of the general purpose differential-algebraic system solver DASSL, called DASPK, has been used to solve the system of equations. This solver has been found to work well in test problems. Selected results from a number of example problems are described. The example systems are water/nitrogen; crude oil/water; hexane/toluene; hexane/heptadecane; water/carbon dioxide; and a biomass system.

Authors:
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE, Washington, DC (United States)
OSTI Identifier:
225988
Report Number(s):
UCRL-ID-122947
ON: DE96010043; TRN: AHC29610%%30
DOE Contract Number:  
W-7405-ENG-48
Resource Type:
Technical Report
Resource Relation:
Other Information: PBD: Nov 1995
Country of Publication:
United States
Language:
English
Subject:
42 ENGINEERING NOT INCLUDED IN OTHER CATEGORIES; 99 MATHEMATICS, COMPUTERS, INFORMATION SCIENCE, MANAGEMENT, LAW, MISCELLANEOUS; 02 PETROLEUM; 09 BIOMASS FUELS; AUTOCLAVES; MATHEMATICAL MODELS; PRESSURIZATION; PETROLEUM REFINERIES; CHEMICAL REACTORS; BIOREACTORS; CHEMICAL REACTION KINETICS; VAPOR PRESSURE; D CODES; COMPUTERIZED SIMULATION

Citation Formats

Thorsness, C B. A model for simulating autoclave-reactor pressure histories. United States: N. p., 1995. Web. doi:10.2172/225988.
Thorsness, C B. A model for simulating autoclave-reactor pressure histories. United States. https://doi.org/10.2172/225988
Thorsness, C B. 1995. "A model for simulating autoclave-reactor pressure histories". United States. https://doi.org/10.2172/225988. https://www.osti.gov/servlets/purl/225988.
@article{osti_225988,
title = {A model for simulating autoclave-reactor pressure histories},
author = {Thorsness, C B},
abstractNote = {Small heated-batch reactors, frequently referred to as autoclave reactors, are often used in developing information for a proposed new chemical/physical processing step. These systems often entail considerable pressure buildup during the course of operation. This report describes a model formulated to simulate well mixed autoclave reactors. The model solves a system of differential and algebraic equations which describe vapor/liquid equilibrium and chemical reactions in the reactor during a heating and cooling cycle. The model allows any number of chemical species to be defined. Phase equilibrium considerations are limited to systems with one liquid and one vapor phase, although some provisions for dealing with a second pure water liquid phase are considered. Equilibrium constraints are formulated using fugacity and activity coefficients. A new version of the general purpose differential-algebraic system solver DASSL, called DASPK, has been used to solve the system of equations. This solver has been found to work well in test problems. Selected results from a number of example problems are described. The example systems are water/nitrogen; crude oil/water; hexane/toluene; hexane/heptadecane; water/carbon dioxide; and a biomass system.},
doi = {10.2172/225988},
url = {https://www.osti.gov/biblio/225988}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Nov 01 00:00:00 EST 1995},
month = {Wed Nov 01 00:00:00 EST 1995}
}