DOI: 10.1002/jcc.20098. Hildebrand and Hansen solubility parameters from Molecular Dynamics with applications to electronic nose polymer sensors

Hildebrand and Hansen solubility parameters from Molecular Dynamics with applications to electronic nose polymer sensors

10.1002/jcc.20098

Crossref journal-article

Wiley

Journal of Computational Chemistry (311)

Abstract

AbstractWe introduce the Cohesive Energy Density (CED) method, a multiple sampling Molecular Dynamics computer simulation procedure that may offer higher consistency in the estimation of Hildebrand and Hansen solubility parameters. The use of a multiple sampling technique, combined with a simple but consistent molecular force field and quantum mechanically determined atomic charges, allows for the precise determination of solubility parameters in a systematic way (σ = 0.4 hildebrands). The CED method yields first‐principles Hildebrand parameter predictions in good agreement with experiment [root‐mean‐square (rms) = 1.1 hildebrands]. We apply the CED method to model the Caltech electronic nose, an array of 20 polymer sensors. Sensors are built with conducting leads connected through thin‐film polymers loaded with carbon black. Odorant detection relies on a change in electric resistivity of the polymer film as function of the amount of swelling caused by the odorant compound. The amount of swelling depends upon the chemical composition of the polymer and the odorant molecule. The pattern is unique, and unambiguously identifies the compound. Experimentally determined changes in relative resistivity of seven polymer sensors upon exposure to 24 solvent vapors were modeled with the CED estimated Hansen solubility components. Predictions of polymer sensor responses result in Pearson R2 coefficients between 0.82 and 0.99. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1814–1826, 2004

Bibliography

Belmares, M., Blanco, M., Goddard, W. A., Ross, R. B., Caldwell, G., Chou, S. âH., Pham, J., Olofson, P. M., & Thomas, C. (2004). Hildebrand and Hansen solubility parameters from Molecular Dynamics with applications to electronic nose polymer sensors. Journal of Computational Chemistry, 25(15), 1814â1826. Portico.

Authors 9

M. Belmares (first)
M. Blanco (additional)
W. A. Goddard (additional)
R. B. Ross (additional)
G. Caldwell (additional)
S.‐H. Chou (additional)
J. Pham (additional)
P. M. Olofson (additional)
Cristina Thomas (additional)

References 44 Referenced 343

{'key': 'e_1_2_9_2_2', 'volume-title': 'The Solubility of Non‐Electrolytes', 'author': 'Hildebrand J. H.', 'year': '1936'} / The Solubility of Non‐Electrolytes by Hildebrand J. H. (1936)
{'key': 'e_1_2_9_3_2', 'first-page': '511', 'volume': '39', 'author': 'Hansen C. M.', 'year': '1967', 'journal-title': 'J Paint Technol'} / J Paint Technol by Hansen C. M. (1967)
10.1021/ac9910278
10.1016/0021-9797(92)90208-4 / J Colloid Interface Sci by Choi P. (1992)
10.1080/08927029308022510
10.1021/ef9602178 / Energy Fuels by Rogel E. (1997)
{'key': 'e_1_2_9_8_2', 'first-page': '192', 'volume': '5', 'author': 'Kotelyanskii M.', 'year': '1997', 'journal-title': 'Trends Polym Sci'} / Trends Polym Sci by Kotelyanskii M. (1997)
10.1021/ma00078a014
10.1002/mats.1994.040030103
{'key': 'e_1_2_9_11_2', 'first-page': '5280', 'volume': '89', 'author': 'Roe R. J.', 'year': '1998', 'journal-title': 'J Phys Chem'} / J Phys Chem by Roe R. J. (1998)
10.1021/ma00098a022
{'key': 'e_1_2_9_13_2', 'volume-title': 'Computer Simulation of Polymers', 'author': 'Roe R. J.', 'year': '1991'} / Computer Simulation of Polymers by Roe R. J. (1991)
10.1021/ma00080a044
10.1021/j100161a070
{'key': 'e_1_2_9_16_2', 'first-page': '536', 'volume-title': 'Properties of Polymers: Their Correlation with Chemical Structure; Their Numerical Estimation and Prediction from Group Contributions', 'author': 'van Krevelen D. W.', 'year': '1990'} / Properties of Polymers: Their Correlation with Chemical Structure; Their Numerical Estimation and Prediction from Group Contributions by van Krevelen D. W. (1990)
{'key': 'e_1_2_9_16_3', 'first-page': '575', 'author': 'van Krevelen D. W.', 'journal-title': 'Ibid'} / Ibid by van Krevelen D. W.
10.1021/j100389a010
Originally part of the suite of programs in Polygraf the amorphous builder is part of the Cerius2 software package Cerius2 Accelrys Inc. San Diego CA.
10.1021/ja00051a040
{'key': 'e_1_2_9_20_2', 'volume-title': 'Statistics for Experimenters, An Introduction to Design, Data Analysis, and Model Building', 'author': 'Box G. E. P.', 'year': '1978'} / Statistics for Experimenters, An Introduction to Design, Data Analysis, and Model Building by Box G. E. P. (1978)
(a) Computational results obtained using software programs from Accelrys Inc. San Diego CA. Property/structure solubility parameters calculated employing Synthia program. Molecular dynamics results obtained employing the COMPASS force field with Amorphous Cell/Discover Programs;
(b)MDL® Polymer San Leandro CA;
{'key': 'e_1_2_9_21_4', 'volume-title': 'Properties of Polymers', 'author': 'Van Krevelen D. W.', 'year': '1990'} / Properties of Polymers by Van Krevelen D. W. (1990)
{'key': 'e_1_2_9_21_5', 'volume-title': 'Prediction of Polymer Properties', 'author': 'Bicerano J.', 'year': '1993'} / Prediction of Polymer Properties by Bicerano J. (1993)
{'key': 'e_1_2_9_22_2', 'first-page': '147', 'volume': '5', 'author': 'Eichinger B. E.', 'year': '1995', 'journal-title': 'Comp Polym Sci'} / Comp Polym Sci by Eichinger B. E. (1995)
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G. Walker N. Lewis private communication.
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{'key': 'e_1_2_9_25_2', 'first-page': '732', 'volume-title': 'CRC Handbook of Chemistry and Physics', 'author': 'Weast R.C.', 'year': '1980'} / CRC Handbook of Chemistry and Physics by Weast R.C. (1980)
(a)Belmares M. P.Ph.D. Caltech Thesis UM #9916173 1998;
(b) The procedure has been coded as a single application using the Software Developer's Kit (SDK) in Cerius2 Accelrys Inc. San Diego CA.
{'key': 'e_1_2_9_27_2', 'volume-title': 'Properties of Polymers: Their Correlation with Chemical Structure; Their Numerical Estimation and Prediction from Group Contributions', 'author': 'van Krevelen D. W.', 'year': '1990'} / Properties of Polymers: Their Correlation with Chemical Structure; Their Numerical Estimation and Prediction from Group Contributions by van Krevelen D. W. (1990)
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{'key': 'e_1_2_9_32_2', 'first-page': '79', 'volume': '42', 'author': 'Hoy K. L.', 'year': '1970', 'journal-title': 'J Paint Technol'} / J Paint Technol by Hoy K. L. (1970)
{'key': 'e_1_2_9_33_2', 'volume-title': 'Polymer Handbook', 'author': 'Brandrup J.', 'year': '1999'} / Polymer Handbook by Brandrup J. (1999)
{'key': 'e_1_2_9_34_2', 'first-page': '94', 'volume-title': 'CRC Handbook of Solubility Parameters and Other Cohesion Parameters', 'author': 'Barton A. F. M.', 'year': '1991'} / CRC Handbook of Solubility Parameters and Other Cohesion Parameters by Barton A. F. M. (1991)
{'key': 'e_1_2_9_35_2', 'first-page': '25', 'volume-title': 'Principles of Polymer Systems', 'author': 'Rodriguez F.', 'year': '1982'} / Principles of Polymer Systems by Rodriguez F. (1982)
{'key': 'e_1_2_9_36_2', 'first-page': '41', 'volume-title': 'Physical Properties of Polymers—Prediction and Control', 'author': 'Askadskii A.', 'year': '1996'} / Physical Properties of Polymers—Prediction and Control by Askadskii A. (1996)
{'key': 'e_1_2_9_37_2', 'first-page': '19', 'volume': '40', 'author': 'Teas J.', 'year': '1968', 'journal-title': 'The Journal of Paint Technology'} / The Journal of Paint Technology by Teas J. (1968)
10.1016/B978-0-12-546802-2.50009-9

Dates

Type	When
Created	20 years, 11 months ago (Aug. 31, 2004, 8:04 a.m.)
Deposited	1 year, 10 months ago (Sept. 28, 2023, 10:47 p.m.)
Indexed	3 weeks ago (Aug. 2, 2025, 12:36 a.m.)
Issued	20 years, 11 months ago (Aug. 31, 2004)
Published	20 years, 11 months ago (Aug. 31, 2004)
Published Online	20 years, 11 months ago (Aug. 31, 2004)
Published Print	20 years, 8 months ago (Nov. 30, 2004)

Funders 0

None

BibTeX

@article{Belmares_2004, title={Hildebrand and Hansen solubility parameters from Molecular Dynamics with applications to electronic nose polymer sensors}, volume={25}, ISSN={1096-987X}, url={http://dx.doi.org/10.1002/jcc.20098}, DOI={10.1002/jcc.20098}, number={15}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Belmares, M. and Blanco, M. and Goddard, W. A. and Ross, R. B. and Caldwell, G. and Chou, S.‐H. and Pham, J. and Olofson, P. M. and Thomas, Cristina}, year={2004}, month=aug, pages={1814–1826} }

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