Interpretation of the Structure–Glass Transition Temperature Relationship for Organic Homopolymers with the Use of Increment, Random Forest, and Density Functional Theory Methods.
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| Title: | Interpretation of the Structure–Glass Transition Temperature Relationship for Organic Homopolymers with the Use of Increment, Random Forest, and Density Functional Theory Methods. |
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| Authors: | Ulitin, N. V.1 (AUTHOR), Shadrina, G. R.1 (AUTHOR), Anisimova, V. I.1 (AUTHOR), Rodionov, I. S.1 (AUTHOR), Baldinov, A. A.1 (AUTHOR) baldinov.andrei@yandex.ru, Lyulinskaya, Ya. L.1 (AUTHOR), Tereshchenko, K. A.1 (AUTHOR), Shiyan, D. A.1 (AUTHOR) |
| Source: | Journal of Structural Chemistry. May2025, Vol. 66 Issue 5, p1095-1109. 15p. |
| Subjects: | Physical & theoretical chemistry, Glass construction, Organic chemistry, Random forest algorithms, Computational chemistry |
| Abstract: | The prediction of structural glass transition temperatures (Tg) of organic homopolymers is considered using the increment method and the quantitative structure–property relationship (QSPR) model based on the random forest algorithm. The increment method enables the calculation of the polymer glass transition temperature based on the monomer link structure: Tg = A/(B + C). The QSPR model demonstrates the accuracy of predicting Tg through parameters A, B, and C - R2 = 0.85. To interpret the physical meaning of A, B, and C parameters their correlation with quantum chemical descriptors is analyzed. A characterizes the Van der Waals volume of the repeating link of the organic homopolymer and weak intermolecular interactions. B shows a significant correlation with the electronic properties of monomer links of polymers, which indicates its relationship with both weak and strong intermolecular interactions. C characterizes the molecular packing coefficient and demonstrates the inverse dependence on the B parameter. [ABSTRACT FROM AUTHOR] |
| Copyright of Journal of Structural Chemistry is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
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| Header | DbId: egs DbLabel: Engineering Source An: 185620984 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Interpretation of the Structure–Glass Transition Temperature Relationship for Organic Homopolymers with the Use of Increment, Random Forest, and Density Functional Theory Methods. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Ulitin%2C+N%2E+V%2E%22">Ulitin, N. V.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Shadrina%2C+G%2E+R%2E%22">Shadrina, G. R.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Anisimova%2C+V%2E+I%2E%22">Anisimova, V. I.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Rodionov%2C+I%2E+S%2E%22">Rodionov, I. S.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Baldinov%2C+A%2E+A%2E%22">Baldinov, A. A.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> baldinov.andrei@yandex.ru</i><br /><searchLink fieldCode="AR" term="%22Lyulinskaya%2C+Ya%2E+L%2E%22">Lyulinskaya, Ya. L.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Tereshchenko%2C+K%2E+A%2E%22">Tereshchenko, K. A.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Shiyan%2C+D%2E+A%2E%22">Shiyan, D. A.</searchLink><relatesTo>1</relatesTo> (AUTHOR) – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Structural+Chemistry%22">Journal of Structural Chemistry</searchLink>. May2025, Vol. 66 Issue 5, p1095-1109. 15p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Physical+%26+theoretical+chemistry%22">Physical & theoretical chemistry</searchLink><br /><searchLink fieldCode="DE" term="%22Glass+construction%22">Glass construction</searchLink><br /><searchLink fieldCode="DE" term="%22Organic+chemistry%22">Organic chemistry</searchLink><br /><searchLink fieldCode="DE" term="%22Random+forest+algorithms%22">Random forest algorithms</searchLink><br /><searchLink fieldCode="DE" term="%22Computational+chemistry%22">Computational chemistry</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: The prediction of structural glass transition temperatures (Tg) of organic homopolymers is considered using the increment method and the quantitative structure–property relationship (QSPR) model based on the random forest algorithm. The increment method enables the calculation of the polymer glass transition temperature based on the monomer link structure: Tg = A/(B + C). The QSPR model demonstrates the accuracy of predicting Tg through parameters A, B, and C - R2 = 0.85. To interpret the physical meaning of A, B, and C parameters their correlation with quantum chemical descriptors is analyzed. A characterizes the Van der Waals volume of the repeating link of the organic homopolymer and weak intermolecular interactions. B shows a significant correlation with the electronic properties of monomer links of polymers, which indicates its relationship with both weak and strong intermolecular interactions. C characterizes the molecular packing coefficient and demonstrates the inverse dependence on the B parameter. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Journal of Structural Chemistry is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1134/S0022476625050208 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 15 StartPage: 1095 Subjects: – SubjectFull: Physical & theoretical chemistry Type: general – SubjectFull: Glass construction Type: general – SubjectFull: Organic chemistry Type: general – SubjectFull: Random forest algorithms Type: general – SubjectFull: Computational chemistry Type: general Titles: – TitleFull: Interpretation of the Structure–Glass Transition Temperature Relationship for Organic Homopolymers with the Use of Increment, Random Forest, and Density Functional Theory Methods. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Ulitin, N. V. – PersonEntity: Name: NameFull: Shadrina, G. R. – PersonEntity: Name: NameFull: Anisimova, V. I. – PersonEntity: Name: NameFull: Rodionov, I. S. – PersonEntity: Name: NameFull: Baldinov, A. A. – PersonEntity: Name: NameFull: Lyulinskaya, Ya. L. – PersonEntity: Name: NameFull: Tereshchenko, K. A. – PersonEntity: Name: NameFull: Shiyan, D. A. IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 05 Text: May2025 Type: published Y: 2025 Identifiers: – Type: issn-print Value: 00224766 Numbering: – Type: volume Value: 66 – Type: issue Value: 5 Titles: – TitleFull: Journal of Structural Chemistry Type: main |
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