A decision support grid for integrated molecular solvent design and chemical process selection

Athanasios I. Papadopoulos, Patrick Linke

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

The process engineering domain makes an interesting application area for grid technologies as problem solving generally involves multiple software and data resources and heavy computations. There are numerous computationally demanding applications that can benefit from grid computing such as molecular simulations and large-scale optimizations. We report on a prototype grid for integrated process and molecular design to demonstrate the potential of grids in the process-engineering arena. The prototype integrates in-house solvent and process design tools with external distributed computation and storage resources as well as web-databases and computer networks. A middleware architecture is proposed in the form of a problem-solving environment as a means of interfacing the heterogeneous grid components. The grid operations and functionalities are exposed to the user through a prototype web-portal that enables the seamless access and utilization of the available resources. The developed prototype is illustrated with an application case.

Original languageEnglish
Pages (from-to)72-87
Number of pages16
JournalComputers and Chemical Engineering
Volume33
Issue number1
DOIs
Publication statusPublished - 13 Jan 2009

Fingerprint

Process engineering
Grid computing
Computer networks
Middleware
Process design

Keywords

  • Cyberinfrastructure
  • Grid computing
  • Molecular design
  • Process design
  • Systems integration

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Computer Science Applications

Cite this

A decision support grid for integrated molecular solvent design and chemical process selection. / Papadopoulos, Athanasios I.; Linke, Patrick.

In: Computers and Chemical Engineering, Vol. 33, No. 1, 13.01.2009, p. 72-87.

Research output: Contribution to journalArticle

@article{3c23c2513be04e2290a2acc5dbbd57b5,
title = "A decision support grid for integrated molecular solvent design and chemical process selection",
abstract = "The process engineering domain makes an interesting application area for grid technologies as problem solving generally involves multiple software and data resources and heavy computations. There are numerous computationally demanding applications that can benefit from grid computing such as molecular simulations and large-scale optimizations. We report on a prototype grid for integrated process and molecular design to demonstrate the potential of grids in the process-engineering arena. The prototype integrates in-house solvent and process design tools with external distributed computation and storage resources as well as web-databases and computer networks. A middleware architecture is proposed in the form of a problem-solving environment as a means of interfacing the heterogeneous grid components. The grid operations and functionalities are exposed to the user through a prototype web-portal that enables the seamless access and utilization of the available resources. The developed prototype is illustrated with an application case.",
keywords = "Cyberinfrastructure, Grid computing, Molecular design, Process design, Systems integration",
author = "Papadopoulos, {Athanasios I.} and Patrick Linke",
year = "2009",
month = "1",
day = "13",
doi = "10.1016/j.compchemeng.2008.07.007",
language = "English",
volume = "33",
pages = "72--87",
journal = "Computers and Chemical Engineering",
issn = "0098-1354",
publisher = "Elsevier BV",
number = "1",

}

TY - JOUR

T1 - A decision support grid for integrated molecular solvent design and chemical process selection

AU - Papadopoulos, Athanasios I.

AU - Linke, Patrick

PY - 2009/1/13

Y1 - 2009/1/13

N2 - The process engineering domain makes an interesting application area for grid technologies as problem solving generally involves multiple software and data resources and heavy computations. There are numerous computationally demanding applications that can benefit from grid computing such as molecular simulations and large-scale optimizations. We report on a prototype grid for integrated process and molecular design to demonstrate the potential of grids in the process-engineering arena. The prototype integrates in-house solvent and process design tools with external distributed computation and storage resources as well as web-databases and computer networks. A middleware architecture is proposed in the form of a problem-solving environment as a means of interfacing the heterogeneous grid components. The grid operations and functionalities are exposed to the user through a prototype web-portal that enables the seamless access and utilization of the available resources. The developed prototype is illustrated with an application case.

AB - The process engineering domain makes an interesting application area for grid technologies as problem solving generally involves multiple software and data resources and heavy computations. There are numerous computationally demanding applications that can benefit from grid computing such as molecular simulations and large-scale optimizations. We report on a prototype grid for integrated process and molecular design to demonstrate the potential of grids in the process-engineering arena. The prototype integrates in-house solvent and process design tools with external distributed computation and storage resources as well as web-databases and computer networks. A middleware architecture is proposed in the form of a problem-solving environment as a means of interfacing the heterogeneous grid components. The grid operations and functionalities are exposed to the user through a prototype web-portal that enables the seamless access and utilization of the available resources. The developed prototype is illustrated with an application case.

KW - Cyberinfrastructure

KW - Grid computing

KW - Molecular design

KW - Process design

KW - Systems integration

UR - http://www.scopus.com/inward/record.url?scp=56949097354&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=56949097354&partnerID=8YFLogxK

U2 - 10.1016/j.compchemeng.2008.07.007

DO - 10.1016/j.compchemeng.2008.07.007

M3 - Article

VL - 33

SP - 72

EP - 87

JO - Computers and Chemical Engineering

JF - Computers and Chemical Engineering

SN - 0098-1354

IS - 1

ER -