Phase equilibria in systems with chemical reaction
Principal researcher: I. Wichterle
[Supported by the Grant Agency of the Czech Republic (1998-2000)]
(back-to-list-of-projects)
SUMMARY
The calculation of compositions in complex chemical systems undergoing
simultaneously multiphase and reaction equilibria is an important
problem in physical chemistry and subsequently in applications.
Vapour-liquid equilibrium in such systems will be studied from the
following points of view:(1) theory, namely the development of models
based on Monte Carlo simulations and statistical mechanics using highly
efficient new simulation techniques; (2) experiments, namely the design
and construction of laboratory equipment enabling the measurement of
phase equilibrium in selected reacting systems as models; (3) processing
of obtained experimental data by means of theoretically developed
models. Finally, this should lead to prediction methods for general use
and applications. This introductory study will be extended to very
efficient catalytic distillations that represent a breakthrough in
separation processes.
Equations of state for real non-simple fluids and their mixtures based
on molecular theory
Principal researcher: K. Aim
[Supported by the Grant Agency of the Academy of Sciences (1998-2001)]
(back-to-list-of-projects)
SUMMARY
The proposed project shall focus on investigating the state behavior,
phase equilibria and related thermodynamic properties of both model and
real fluids and fluid mixtures. The main goal of the research is to
develop and verify accurate analytical equations of state for real
fluids constituted of nonspherical, polar and associating molecules and
for their mixtures. The research will be based on
- detailed computer
molecular simulation studies on pure and mixture model fluids of (i)
multisite square-well di- and tri-atomics, (ii) dipolar two-center
Lennard-Jones fluid, and (iii) convex molecule fluid,
- using the
results of the modern molecular theories of fluids, particularly the RAM
(Reference Average Mayer function) and perturbation theories, and
- the
molecular-thermodynamic reference concept for constructing the equations
of state.
Description of thermodynamic properties of fluids at superambient
conditions by the methods of applied statistical mechanics
Principal researcher: K. Aim
[Supported by the Grant Agency of the Czech Republic (2000-2002)]
(back-to-list-of-projects)
SUMMARY
The aim of the proposed project is to substantially improve the
description of the equilibrium state and phase behavior of
multicomponent fluid systems composed of non-spherical (and polar)
molecules. Thermodynamic equilibrium will be studied both by
experimental methods (including determinations of excess volumes and
Gibbs functions of mixtures), molecular simulations of model systems on
computers, and by applying the perturbation theory of liquids. The
system of non-spherical particles interacting via the Kihara
intermolecular potential will serve as the primary underlying model
fluid. The research will focus on the behavior of pure systems in the
vicinity of the vapor-liquid critical point and on the behavior of
binary and multicomponent mixtures at normal conditions and at elevated
pressures and/or temperatures. In order to develop valid equation of
state and expressions for related thermodynamic functions we will study
also the third and higher virial coefficients of non-spherical molecule
systems by both numerical and theoretical methods; thereby we would like
to improve the methods for the determination of parameters of the
intermolecular potentials. Special attention will be paid to the
behavior of systems relevant to supercritical fluid technology processes
with the aim to predict the main chemical-engineering characteristics
necessary for the design of separation and production units.
