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Drewitz W.,BASF | Blagov S.,BASF | Van Baten J.,AmsterCHEM
AIChE Annual Meeting, Conference Proceedings | Year: 2010

To facilitate easier use of external third party thermodynamic property and equilibrium calculation servers, and to cut down on development and maintenance overhead resulting from specific interfacing with specific thermodynamic applications, BASF has researched the potential for using CAPE-OPEN as a means to incorporate third party thermodynamics via generic interfaces. A feasibility study exposed that this was possible, but also exposed some challenges. Based on the feasibility study it was also concluded that an interface library particular to and optimized for the use at hand was warranted. Such a library has been implemented and incorporated in the current release of BASF's simulation software. End-user's feedback in terms of versatility, stability and performance are favourable. This presentation will outline some of the challenges that were found, and their solutions. Future work on CAPE-OPEN interfaces will focus on further improvement of the thermodynamics interfaces and interfacing with non-thermodynamic third party models, such as unit operations. Source

Van Baten J.,AmsterCHEM
AIChE Annual Meeting, Conference Proceedings | Year: 2010

Applications that perform chemical process or equipment calculations may distribute calculations over multiple nodes to benefit from modern computer hardware. In the context of desktop simulation applications, this presentation focuses on multi-threaded access to third party thermodynamics servers via CAPE-OPEN interfaces. Threading models are discussed as well as other implementation specifics that affect computational performance; multi-threaded thermodynamic access has been successfully implemented in the COFE simulation environment. This implementation, and other emerging applications, highlights the difficulties that may arise from issues with the thermodynamic server implementations that are currently available. It is expected that multi-threaded computation using thermodynamic servers will gain momentum and such issues will be addressed by the thermodynamic software vendors. Source

Van Baten J.,AmsterCHEM | Taylor R.,Clarkson University | Kooijman H.,Clarkson University
AIChE Annual Meeting, Conference Proceedings | Year: 2010

A steady state flowsheeting environment is presented in which out-of-the-box unit operation models can be combined with formula based custom models; the formulas can be presented in Excel, Matlab or Scilab format. The interaction between all simulation software components is based on the CAPE-OPEN standard specifications, which makes that all software components can be reused in other simulation environments. Similarly, software components (such as thermodynamic servers and unit operations) of other simulation environments can be included in the simulation. The combination of out-of-the-box unit operation models and custom unit operation models makes the presented framework suitable for research as well as teaching purposes. Source

van Baten J.,AmsterCHEM | Szczepanski R.,Computer Services
Computers and Chemical Engineering | Year: 2011

A single-phase equilibrium reactor model has been developed, that calculates the reaction equilibrium at a fixed pressure by minimization of the Gibbs free energy at constant temperature, or a maximization of entropy at constant enthalpy. An automatic procedure of determining the reactions and stoichiometry is applied. The reactor model has been implemented in compliance with the CAPE-OPEN standards, and can therefore run in multiple simulation environments using different thermodynamic engines. Care must be taken by the unit operation not to evaluate thermodynamic properties at conditions for which the thermodynamic server may not provide answers. Specifically, it is important to evaluate thermodynamic properties only at mole fractions in the [0,1] region. A projection algorithm has been applied to ensure this. The reactor model has been tested in different simulation environments and is available in the free-of-charge COCO simulator suite. © 2010 Elsevier Ltd. Source

Barrett W.M.,U.S. Environmental Protection Agency | van Baten J.,AmsterCHEM | Martin T.,U.S. Environmental Protection Agency
Computers and Chemical Engineering | Year: 2011

Environmental metric software can be used to evaluate the sustainability of a chemical based upon data from the chemical process used to manufacture it. An obstacle to the development of environmental metric software for use in chemical process modeling software has been the inability to obtain information about the process directly from the model. There have been past attempts to develop environmental metrics that make use of the process models, but there has not been an integrated, standardized approach to obtaining the process information required for calculating metrics. As a result, environmental evaluation packages are largely limited to use in a single simulation package, further limiting the development and adoption of these tools.This paper proposes a standardized mechanism for obtaining process information directly from a process model using a strongly integrated interface set, called flowsheet monitoring. The flowsheet monitoring interface provides read-only access to the unit operation and streams within the process model, and can be used to obtain the material flow data from the process streams. This material flow data can then be used to calculate process-based environmental metrics. The flowsheet monitoring interface has been proposed as an extension of the CAPE-OPEN chemical process simulation interface set.To demonstrate the capability of the flowsheet monitoring interfaces, the US Environmental Protection Agency (USEPA) WAste Reduction (WAR) algorithm is demonstrated in AmsterCHEM's COFE (CAPE-OPEN Flowsheeting Environment). The WAR add-in accesses the material flows and unit operations directly from the process simulator and uses flow data to calculate the potential environmental impact (PEI) score for the process. The WAR algorithm add-in is included in the latest release of COCO Simulation Environment, available from http://www.cocosimulator.org/. © 2011 Elsevier Ltd. Source

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