ThermoData Engine (TDE): Software implementation of the dynamic data evaluation concept. 5. Experiment planning and product design

Vladimir Diky, Robert D. Chirico, Andrei F. Kazakov, Chris D. Muzny, Joseph W. Magee, Ilmutdin Abdulagatov, Jeong Won Kang, Kenneth Kroenlein, Michael Frenkel

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported recently in this journal. In the present paper, we describe development of an algorithmic approach to assist experiment planning through assessment of the existing body of knowledge, including availability of experimental thermophysical property data, variable ranges studied, associated uncertainties, state of prediction methods, and parameters for deployment of prediction methods and how these parameters can be obtained using targeted measurements, etc., and, indeed, how the intended measurement may address the underlying scientific or engineering problem under consideration. A second new feature described here is the application of the software capabilities for aid in the design of chemical products through identification of chemical systems possessing desired values of thermophysical properties within defined ranges of tolerance. The algorithms and their software implementation to achieve this are described. Finally, implementation of a new data validation and weighting system is described for vapor-liquid equilibrium (VLE) data, and directions for future enhancements are outlined.

Original languageEnglish
Pages (from-to)181-194
Number of pages14
JournalJournal of Chemical Information and Modeling
Volume51
Issue number1
DOIs
Publication statusPublished - 2011 Jan 24

Fingerprint

product design
Product design
data analysis
Thermodynamic properties
Engines
Planning
planning
experiment
Phase equilibria
Experiments
Availability
weighting
tolerance
uncertainty
engineering
software
Values
Direction compound
Uncertainty

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications
  • Library and Information Sciences

Cite this

ThermoData Engine (TDE) : Software implementation of the dynamic data evaluation concept. 5. Experiment planning and product design. / Diky, Vladimir; Chirico, Robert D.; Kazakov, Andrei F.; Muzny, Chris D.; Magee, Joseph W.; Abdulagatov, Ilmutdin; Kang, Jeong Won; Kroenlein, Kenneth; Frenkel, Michael.

In: Journal of Chemical Information and Modeling, Vol. 51, No. 1, 24.01.2011, p. 181-194.

Research output: Contribution to journalArticle

Diky, Vladimir ; Chirico, Robert D. ; Kazakov, Andrei F. ; Muzny, Chris D. ; Magee, Joseph W. ; Abdulagatov, Ilmutdin ; Kang, Jeong Won ; Kroenlein, Kenneth ; Frenkel, Michael. / ThermoData Engine (TDE) : Software implementation of the dynamic data evaluation concept. 5. Experiment planning and product design. In: Journal of Chemical Information and Modeling. 2011 ; Vol. 51, No. 1. pp. 181-194.
@article{679094be28d74775b9c950167c10ae32,
title = "ThermoData Engine (TDE): Software implementation of the dynamic data evaluation concept. 5. Experiment planning and product design",
abstract = "ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported recently in this journal. In the present paper, we describe development of an algorithmic approach to assist experiment planning through assessment of the existing body of knowledge, including availability of experimental thermophysical property data, variable ranges studied, associated uncertainties, state of prediction methods, and parameters for deployment of prediction methods and how these parameters can be obtained using targeted measurements, etc., and, indeed, how the intended measurement may address the underlying scientific or engineering problem under consideration. A second new feature described here is the application of the software capabilities for aid in the design of chemical products through identification of chemical systems possessing desired values of thermophysical properties within defined ranges of tolerance. The algorithms and their software implementation to achieve this are described. Finally, implementation of a new data validation and weighting system is described for vapor-liquid equilibrium (VLE) data, and directions for future enhancements are outlined.",
author = "Vladimir Diky and Chirico, {Robert D.} and Kazakov, {Andrei F.} and Muzny, {Chris D.} and Magee, {Joseph W.} and Ilmutdin Abdulagatov and Kang, {Jeong Won} and Kenneth Kroenlein and Michael Frenkel",
year = "2011",
month = "1",
day = "24",
doi = "10.1021/ci100373t",
language = "English",
volume = "51",
pages = "181--194",
journal = "Journal of Chemical Information and Computer Sciences",
issn = "0095-2338",
publisher = "American Chemical Society",
number = "1",

}

TY - JOUR

T1 - ThermoData Engine (TDE)

T2 - Software implementation of the dynamic data evaluation concept. 5. Experiment planning and product design

AU - Diky, Vladimir

AU - Chirico, Robert D.

AU - Kazakov, Andrei F.

AU - Muzny, Chris D.

AU - Magee, Joseph W.

AU - Abdulagatov, Ilmutdin

AU - Kang, Jeong Won

AU - Kroenlein, Kenneth

AU - Frenkel, Michael

PY - 2011/1/24

Y1 - 2011/1/24

N2 - ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported recently in this journal. In the present paper, we describe development of an algorithmic approach to assist experiment planning through assessment of the existing body of knowledge, including availability of experimental thermophysical property data, variable ranges studied, associated uncertainties, state of prediction methods, and parameters for deployment of prediction methods and how these parameters can be obtained using targeted measurements, etc., and, indeed, how the intended measurement may address the underlying scientific or engineering problem under consideration. A second new feature described here is the application of the software capabilities for aid in the design of chemical products through identification of chemical systems possessing desired values of thermophysical properties within defined ranges of tolerance. The algorithms and their software implementation to achieve this are described. Finally, implementation of a new data validation and weighting system is described for vapor-liquid equilibrium (VLE) data, and directions for future enhancements are outlined.

AB - ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported recently in this journal. In the present paper, we describe development of an algorithmic approach to assist experiment planning through assessment of the existing body of knowledge, including availability of experimental thermophysical property data, variable ranges studied, associated uncertainties, state of prediction methods, and parameters for deployment of prediction methods and how these parameters can be obtained using targeted measurements, etc., and, indeed, how the intended measurement may address the underlying scientific or engineering problem under consideration. A second new feature described here is the application of the software capabilities for aid in the design of chemical products through identification of chemical systems possessing desired values of thermophysical properties within defined ranges of tolerance. The algorithms and their software implementation to achieve this are described. Finally, implementation of a new data validation and weighting system is described for vapor-liquid equilibrium (VLE) data, and directions for future enhancements are outlined.

UR - http://www.scopus.com/inward/record.url?scp=79952684000&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=79952684000&partnerID=8YFLogxK

U2 - 10.1021/ci100373t

DO - 10.1021/ci100373t

M3 - Article

C2 - 21166466

AN - SCOPUS:79952684000

VL - 51

SP - 181

EP - 194

JO - Journal of Chemical Information and Computer Sciences

JF - Journal of Chemical Information and Computer Sciences

SN - 0095-2338

IS - 1

ER -