|
|
Showing 1 - 4 of
4 matches in All Departments
The so-called reaction path (RP) with respect to the potential
energy or the Gibbs energy ("free enthalpy") is one of the most
fundamental concepts in chemistry. It significantly helps to
display and visualize the results of the complex microscopic
processes forming a chemical reaction. This concept is an implicit
component of conventional transition state theory (TST). The model
of the reaction path and the TST form a qualitative framework which
provides chemists with a better understanding of chemical reactions
and stirs their imagination. However, an exact calculation of the
RP and its neighbourhood becomes important when the RP is used as a
tool for a detailed exploring of reaction mechanisms and
particularly when it is used as a basis for reaction rate theories
above and beyond TST. The RP is a theoretical instrument that now
forms the "theoretical heart" of "direct dynamics." It is
particularly useful for the interpretation of reactions in common
chemical systems. A suitable definition of the RP of potential
energy surfaces is necessary to ensure that the reaction theories
based on it will possess sufficiently high quality. Thus, we have
to consider three important fields of research: - Analysis of
potential energy surfaces and the definition and best calculation
of the RPs or - at least - of a number of selected and chemically
interesting points on it. - The further development of concrete
vers ions of reaction theory beyond TST which are applicable for
common chemical systems using the RP concept.
Parallel processing is seen today as the means to improve the power
of computing facilities by breaking the Von Neumann bottleneck of
conventional sequential computer architectures. By defining
appropriate parallel computation models definite advantages can be
obtained. Parallel processing is the center of the research in
Europe in the field of Information Processing Systems so the CEC
has funded the ESPRIT Supemode project to develop a low cost, high
performance, multiprocessor machine. The result of this project is
a modular, reconfigurable architecture based on !NMOS transputers:
T.Node. This machine can be considered as a research, industrial
and commercial success. The CEC has decided to continue to
encourage manufacturers as well as research and end-users of
transputers by funding other projects in this field. This book
presents course papers of the Eurocourse given at the Joint
Research Centre in ISPRA (Italy) from the 4th to 8 of November
1991. First we present an overview of various trends in the design
of parallel architectures and specially of the T.Node with it's
software development environments, new distributed system aspects
and also new hardware extensions based on the !NMOS T9000
processor. In a second part, we review some real case applications
in the field of image synthesis, image processing, signal
processing, terrain modeling, particle physics simulation and also
enhanced parallel and distributed numerical methods on T.Node.
Parallel processing is seen today as the means to improve the power
of computing facilities by breaking the Von Neumann bottleneck of
conventional sequential computer architectures. By defining
appropriate parallel computation models definite advantages can be
obtained. Parallel processing is the center of the research in
Europe in the field of Information Processing Systems so the CEC
has funded the ESPRIT Supemode project to develop a low cost, high
performance, multiprocessor machine. The result of this project is
a modular, reconfigurable architecture based on !NMOS transputers:
T.Node. This machine can be considered as a research, industrial
and commercial success. The CEC has decided to continue to
encourage manufacturers as well as research and end-users of
transputers by funding other projects in this field. This book
presents course papers of the Eurocourse given at the Joint
Research Centre in ISPRA (Italy) from the 4th to 8 of November
1991. First we present an overview of various trends in the design
of parallel architectures and specially of the T.Node with it's
software development environments, new distributed system aspects
and also new hardware extensions based on the !NMOS T9000
processor. In a second part, we review some real case applications
in the field of image synthesis, image processing, signal
processing, terrain modeling, particle physics simulation and also
enhanced parallel and distributed numerical methods on T.Node.
The so-called reaction path (RP) with respect to the potential
energy or the Gibbs energy ("free enthalpy") is one of the most
fundamental concepts in chemistry. It significantly helps to
display and visualize the results of the complex microscopic
processes forming a chemical reaction. This concept is an implicit
component of conventional transition state theory (TST). The model
of the reaction path and the TST form a qualitative framework which
provides chemists with a better understanding of chemical reactions
and stirs their imagination. However, an exact calculation of the
RP and its neighbourhood becomes important when the RP is used as a
tool for a detailed exploring of reaction mechanisms and
particularly when it is used as a basis for reaction rate theories
above and beyond TST. The RP is a theoretical instrument that now
forms the "theoretical heart" of "direct dynamics." It is
particularly useful for the interpretation of reactions in common
chemical systems. A suitable definition of the RP of potential
energy surfaces is necessary to ensure that the reaction theories
based on it will possess sufficiently high quality. Thus, we have
to consider three important fields of research: - Analysis of
potential energy surfaces and the definition and best calculation
of the RPs or - at least - of a number of selected and chemically
interesting points on it. - The further development of concrete
vers ions of reaction theory beyond TST which are applicable for
common chemical systems using the RP concept.
|
|