CAPE-OPEN UPDATE, Volume 6
CAPE-OPEN UPDATE is a publication of the CAPE-OPEN Laboratories Network (CO-LaN), a non-profit consortium for the development of the CAPE-OPEN standard.
STAFF LISTING
Kerry Irons, Editor
Editorial Board: Bertrand Braunschweig, Michel Pons
Technical Support: ADDUCE GmbH
********
Member Profiles
COSMOlogic GmbH & Co KG
is a small company for advanced physico-chemical property calculations founded in 1999 by Dr. Andreas Klamt based on his 12 years of industrial experience in computational chemistry in Bayer AG.
The special strength of COSMOlogic is the prediction of fluid phase properties. The COSMO-RS method invented by Andreas Klamt and the corresponding COSMOtherm program allow for the efficient prediction of the chemical potential of almost any molecular species in pure solvents and solvent mixtures using nothing else than quantum chemical calculations for solute and solvent molecules. By this method we can calculate a broad variety of physico-chemical properties, i.e. activity coefficients, solubilities, partition coefficients, vapour pressures, dissociation constants, etc. This can be done for complicated compounds, including almost all kinds of organic compounds, some kinds of inorganic compounds, and even ions, dimers, complexes, and other unusual molecular states, in pure solvents, solvent mixtures and even in complicated solvents like ionic liquids and amorphous polymers. Thus we can make physically well-founded property predictions in many situations where no other methods can be applied.
The reliability and robustness of COSMOtherm property predictions meanwhile has been proven by many academic and industrial users, including several of the largest chemical and pharmaceutical companies in the world. In addition an objective proof of the predictive capabilities of COSMOtherm has been our winning of the First Industrial Fluid Simulation Challenge organised by NIST and AIChE in November 2002.
COSMOlogic provides a suite of software and databases for COSMO-RS property prediction, as well as contract calculations, contract research, and consulting in this field. Our plan is to integrate COSMOtherm into chemical engineering simulators via a CO interface.
For more information see http://www.cosmologic.de
Infochem Computer Services Ltd.
is the leading independent supplier of thermodynamic software and consulting services to the oil & gas, process and chemical industries.
The company was established in 1988 and has consistently focused on supplying effective engineering solutions and support to its customers.
The company specialises in the modelling of physico-chemical processes for the oil and gas, chemicals and minerals processing industries. Our expertise covers data
acquisition, estimation and analysis, mathematical modelling, parameter regression, software development, prediction of phase equilibrium, chemical equilibrium and other
physical properties of fluids and solids and application of these to engineering problems.
Our main software product is Multiflash - a multiphase equilibrium package that can model any combination of gas, liquid and solid phases. It is widely used in
the oil industry for modelling flow in pipelines and for flow-assurance studies to determine operational problems that might result from formation of solids such as gas
hydrates, waxes or asphaltenes. In addition to the specialised solids models Multiflash provides all the standard engineering models that you would expect in a
physical property package. Recent enhancements include models suitable for polymer studies and electrolytes.
Multiflash was designed from the outset to be modular and easily interfaced to client software. In addition to the Windows GUI, Multiflash can be used
through an Excel interface. The native API has been used to interface Multiflash to a large number of engineering applications including process simulators, online
control systems, training simulators, flow metering systems, equipment lifecycle models, flow simulators and fuels blending systems.
Infochem has been active in supporting and promoting the CAPE-OPEN initiative. Multiflash is available as a CO-compliant Physical Property Package that
implements Version 1.0 of the Thermo specification. It has been successfully used with leading CO-compliant simulators including Aspen Plus®, HYSYS and gPROMS. As
part of the Global CO Interoperability Task Force we contributed to the revision of the Thermo 1.0 specification and the proposal for a much-enhanced Thermo 1.1
specification (now available on the CO-LaN web site). We are continuing our involvement with CAPE-OPEN by participating in the CO-LaN Thermo Special Interest Group and
have recently completed prototype physical property components implementing the 1.1 specification.
To find out more about Infochem and their products and activities see www.infochemuk.com.
RSI
develops and markets software tools and services, which provide consistent modelling solutions throughout the life cycle of process plants:
design, start-up and operation. Didier Paen is the product manager for INDISS, a Modular dynamic simulator environment.
The INDISS environment (INDustrial and Integrated Simulation Software) provides all the necessary software tools to develop the software applications needed during
the life cycle of a project. The main benefit of INDISS is to avoid the duplication of modelling and simulating efforts by creating a single model for all the
different purposes of modelling and simulation. The common core is the model of the plant based on physical properties of the process and the kinetics of the reactions.
INDISS is a flexible simulation environment that encompasses all the benefits of MS Windows tools, and Object Oriented flow sheeting capability. It is CAPE OPEN
compliant (thermodynamic package) and it integrates the full capability of OLE, ODBC, Visual Basic etc.
RSI is a CO-LaN Associate Member as provider of CAPE software and is involved in the Unit SIG. The purpose of this Special Interest Group is to develop, establish,
and maintain CAPE-OPEN interface for Unit to accommodate dynamic simulation.
To find out more about RSI and their products and activities see
www.simulationrsi.net
Heat Transfer Research, Inc. (HTRI)
will soon release (August 2003) HTRI Xchanger Suite 3.0, which combines rigorous rating and design of shell-and-tube, air-cooled, and
plate-and-frame exchangers into a single graphical interface. HTRI is in the process of testing a CAPE-OPEN interface for the shell-and-tube exchanger module. Once
developed, the interface will be extended to all the exchanger types supported by HTRI Xchanger Suite. The interface will be released with the next version of HTRI
Xchanger Suite (4.0).
DECHEMA e.V.
(Society for Chemical Engineering and Biotechnology) is a not for profit engineering society based in Frankfurt on Main. DECHEMA’s
main aim is to promote research and technical advances in the areas of chemical engineering, biotechnology and environmental protection.
DECHEMA’s Information Systems and Database department distributes databases covering different aspects of chemical
technology, environmental protection and biotechnology. These databases are available as online and in-house databases. Among CAPE users the DECHEMA’s DETHERM
database is well known as a prime source of dependable numerical data for thermo physical properties, which are typically used for design and optimisation of chemical
plants and equipment. The database provides data for about 21,000 pure substances and 100,000 mixtures. It contains literature values, together with bibliographical
information, descriptors and abstracts. At the present time 4.6 million data sets are stored in DETHERM. Among the main areas of focus are phase equilibrium data and
electrolyte data.
Besides its thermodynamic property database the DECHEMA is developing and distributing program packages for performing thermodynamic calculations and the
regression of (model-) parameters. The DECHEMA Data Preparation Package closes the gap between raw thermo physical data and model based process simulation packages.
Besides selection and graphical display of data sets, the package permits the regression of model parameters as well as the comparison of models with each other. The
package uses open interfaces for data retrieval and also to perform thermodynamic calculations. This enables CAPE users to choose among a variety of data sources and
THERMO packages for data regression.
In addition to these activities DECHEMA’s Information and Database department is closely watching the distribution and implementation of CO’s PPDB
standard for data exchange as well as the THRM standard for property calculation. Providing DECHEMA’s products with the markets best interfaces for plug and
play operability is a priority for the development team.
To find out more about DECHEMA and their products and activities see www.dechema.de
=======================================================
USER TIPS
Remember to visit the CO-LaN web site (http://www.colan.org then click Standard Specification) to better understand both the method and
the opportunity of implementing CO standards. If you are a CAPE software developer, you will find CO testers and the CO standards documentation. If you are a CAPE software
user, you will find guidance on the use of CAPE tools in a CO-compliant environment. There is a great deal of information on the web site to guide you and offer insight.
Feel free to contact a CO-LaN member to help you focus your activities. These people can answer questions, discuss the philosophy of CO standards, direct you to CO
standards experts, and give you a glimpse of current and future activities.
=======================================================
CURRENT ISSUES
The CO-LaN Special Interest Groups (SIGs), are up and running to refine existing standards, expand them as needed, and define new standards.
The current SIGs, SIG leaders, and current focus areas are:
- NUMERICAL SOLVERS - Michel Pons, Atofina (Michel.PONS@atofina.com). For finalising 1.1 specifications.
- INTEROPERABILITY - Peter Banks, BP (peter.banks@which.net). Interoperability Support for testing software interoperability.
- THERMODYNAMICS - Werner Merk, Dow (wmerk@dow.com). For implementation, maintenance, and management of existing interfaces. Expansion into polymers and solids.
- UNIT OPERATIONS - Celeste Colantonio, Shell Chemical. For implementation, maintenance, and management of existing interfaces. Expansion into dynamics.
======================================================
BACK ISSUES OF CAPE-OPEN UPDATE
You can view back issues of CAPE-OPEN UPDATE on the CO-LaN web site - please visit http://www.colan.org then click News, then
CO Update Issues
=======================================================
COMING EVENTS, CO-LaN PRESS RELEASES AND OTHER CURRENT NEWS
Visit http://www.colan.org then click News for the latest information!
CO tours are designed to show an organisation's technical professionals and technical leaders how to implement CO standards for their CAPE. Feel free to request one for
your organisation.
Wizards are now developed for Unit Operations and Thermodynamics and are available through AspenTech and Hyprotech respectively, and through the CO-LaN web site.
The CO COSE (CAPE-OPEN Simulation Executive) tester is now ready and available on the CO-LaN web site.
=======================================================
CAPE-OPEN Update Subscription
If you want to «subscribe» or «unsubscribe» to CAPE-OPEN Update, please send an email to
technologyofficer@colan.org with subscribe or unsubscribe as subject, respectively. If you need to contact the CO-LaN about
the distribution list (if you have trouble unsubscribing or have questions about the list itself), please contact
technologyofficer@colan.org
.
| 
