Molecular dynamics simulation of polymerization kinetics, dimensional stability, and in silico toxicity of nextgeneration silicone impression materials in dentistry.
Saved in:
| Title: | Molecular dynamics simulation of polymerization kinetics, dimensional stability, and in silico toxicity of nextgeneration silicone impression materials in dentistry. |
|---|---|
| Authors: | Saini, Ravinder S.1 (AUTHOR), Dermawan, Doni2 (AUTHOR), Alshehri, Abdullah Hasan A.3 (AUTHOR), Binduhayyim, Rayan Ibrahim H.1 (AUTHOR), Vyas, Rajesh1 (AUTHOR), Alshadidi, Abdulkhaliq Ali F.1 (AUTHOR), Aldosari, Lujain Ibrahim N.3 (AUTHOR), Kanji, Masroor Ahmed4 (AUTHOR), Alarcón-Sánchez, Mario Alberto5,6 (AUTHOR) marioaasanchez@hotmail.com, Heboyan, Artak7,8,9 (AUTHOR) a_heboyan@farabi.tums.ac.ir |
| Source: | Journal of Materials Science: Materials in Medicine. 9/29/2025, Vol. 36 Issue 1, p1-16. 16p. |
| Subjects: | Polymerization kinetics, Polydimethylsiloxane, Dental equipment, Molecular dynamics, Toxicity testing, Mechanical behavior of materials, Building material durability, Chemical stability |
| Abstract: | This study evaluates how next-generation silicone impression materials intended for dental use behave during polymerization, as well as their dimensional stability, mechanical properties, degradation patterns, and in silico toxicity levels. Silicone materials are preferred for dental applications because of their outstanding mechanical properties and compatibility with biological tissues. The performance of these materials is susceptible to environmental conditions including temperature changes, humidity levels, and exposure to oral fluids. Patient safety requires evaluation of degradation product toxicity concerns. It is crucial to examine these properties at the molecular level to enhance material durability and safety during clinical use. The structural, mechanical, and stability properties of silicone materials were modeled through molecular dynamics (MD) simulations using BIOVIA Materials Studio 2020. Material characterization and evaluation of mechanical properties were performed with the Forcite module using the COMPASSIII force field. The study simulated polymerization dynamics to understand the reaction mechanisms while employing the Kinetix and DMol3 modules to analyze dimensional stability under various environmental stresses. The CASTEP and DMol3 modules, along with the OSIRIS DataWarrior, were employed to forecast degradation pathways and potential toxicity. The combination of an elastic modulus of 2.533 GPa and tensile strength of 5.387 MPa allows Polydimethylsiloxane (PDMS) to show superior flexibility and rigidity, which qualifies it as the best choice for dental impression materials. Methacryloxypropyltrimethoxysilane (3.248 GPa) and hexaphenylcyclotrisiloxane (3.017 GPa) exhibited enhanced stiffness, suggesting their usefulness in load-bearing scenarios. In silico toxicity predictions indicated that most silicone derivatives demonstrated acceptable biocompatibility, although some silane compounds showed potential risks requiring further experimental validation. Under simulated conditions, the materials maintained stable configurations and exhibited positive polymerization dynamics, indicating that they could provide high durability along with dimensional stability for dental usage. This study highlights the superior balance of flexibility, rigidity, and safety exhibited by PDMS, while also identifying Methacryloxypropyltrimethoxysilane and hexaphenylcyclotrisiloxane as candidates for specialized load-bearing dental applications. Promising in silico findings require experimental validation and clinical testing to establish their practical applications. [ABSTRACT FROM AUTHOR] |
| Copyright of Journal of Materials Science: Materials in Medicine 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 |
|
Full text is not displayed to guests.
Login for full access.
|
|
| FullText | Links: – Type: pdflink Text: Availability: 1 |
|---|---|
| Header | DbId: egs DbLabel: Engineering Source An: 188354508 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
| IllustrationInfo | |
| Items | – Name: Title Label: Title Group: Ti Data: Molecular dynamics simulation of polymerization kinetics, dimensional stability, and in silico toxicity of nextgeneration silicone impression materials in dentistry. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Saini%2C+Ravinder+S%2E%22">Saini, Ravinder S.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Dermawan%2C+Doni%22">Dermawan, Doni</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Alshehri%2C+Abdullah+Hasan+A%2E%22">Alshehri, Abdullah Hasan A.</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Binduhayyim%2C+Rayan+Ibrahim+H%2E%22">Binduhayyim, Rayan Ibrahim H.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Vyas%2C+Rajesh%22">Vyas, Rajesh</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Alshadidi%2C+Abdulkhaliq+Ali+F%2E%22">Alshadidi, Abdulkhaliq Ali F.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Aldosari%2C+Lujain+Ibrahim+N%2E%22">Aldosari, Lujain Ibrahim N.</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Kanji%2C+Masroor+Ahmed%22">Kanji, Masroor Ahmed</searchLink><relatesTo>4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Alarcón-Sánchez%2C+Mario+Alberto%22">Alarcón-Sánchez, Mario Alberto</searchLink><relatesTo>5,6</relatesTo> (AUTHOR)<i> marioaasanchez@hotmail.com</i><br /><searchLink fieldCode="AR" term="%22Heboyan%2C+Artak%22">Heboyan, Artak</searchLink><relatesTo>7,8,9</relatesTo> (AUTHOR)<i> a_heboyan@farabi.tums.ac.ir</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Materials+Science%3A+Materials+in+Medicine%22">Journal of Materials Science: Materials in Medicine</searchLink>. 9/29/2025, Vol. 36 Issue 1, p1-16. 16p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Polymerization+kinetics%22">Polymerization kinetics</searchLink><br /><searchLink fieldCode="DE" term="%22Polydimethylsiloxane%22">Polydimethylsiloxane</searchLink><br /><searchLink fieldCode="DE" term="%22Dental+equipment%22">Dental equipment</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Toxicity+testing%22">Toxicity testing</searchLink><br /><searchLink fieldCode="DE" term="%22Mechanical+behavior+of+materials%22">Mechanical behavior of materials</searchLink><br /><searchLink fieldCode="DE" term="%22Building+material+durability%22">Building material durability</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+stability%22">Chemical stability</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: This study evaluates how next-generation silicone impression materials intended for dental use behave during polymerization, as well as their dimensional stability, mechanical properties, degradation patterns, and in silico toxicity levels. Silicone materials are preferred for dental applications because of their outstanding mechanical properties and compatibility with biological tissues. The performance of these materials is susceptible to environmental conditions including temperature changes, humidity levels, and exposure to oral fluids. Patient safety requires evaluation of degradation product toxicity concerns. It is crucial to examine these properties at the molecular level to enhance material durability and safety during clinical use. The structural, mechanical, and stability properties of silicone materials were modeled through molecular dynamics (MD) simulations using BIOVIA Materials Studio 2020. Material characterization and evaluation of mechanical properties were performed with the Forcite module using the COMPASSIII force field. The study simulated polymerization dynamics to understand the reaction mechanisms while employing the Kinetix and DMol3 modules to analyze dimensional stability under various environmental stresses. The CASTEP and DMol3 modules, along with the OSIRIS DataWarrior, were employed to forecast degradation pathways and potential toxicity. The combination of an elastic modulus of 2.533 GPa and tensile strength of 5.387 MPa allows Polydimethylsiloxane (PDMS) to show superior flexibility and rigidity, which qualifies it as the best choice for dental impression materials. Methacryloxypropyltrimethoxysilane (3.248 GPa) and hexaphenylcyclotrisiloxane (3.017 GPa) exhibited enhanced stiffness, suggesting their usefulness in load-bearing scenarios. In silico toxicity predictions indicated that most silicone derivatives demonstrated acceptable biocompatibility, although some silane compounds showed potential risks requiring further experimental validation. Under simulated conditions, the materials maintained stable configurations and exhibited positive polymerization dynamics, indicating that they could provide high durability along with dimensional stability for dental usage. This study highlights the superior balance of flexibility, rigidity, and safety exhibited by PDMS, while also identifying Methacryloxypropyltrimethoxysilane and hexaphenylcyclotrisiloxane as candidates for specialized load-bearing dental applications. Promising in silico findings require experimental validation and clinical testing to establish their practical applications. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Journal of Materials Science: Materials in Medicine 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.) |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=188354508 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1007/s10856-025-06944-w Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 16 StartPage: 1 Subjects: – SubjectFull: Polymerization kinetics Type: general – SubjectFull: Polydimethylsiloxane Type: general – SubjectFull: Dental equipment Type: general – SubjectFull: Molecular dynamics Type: general – SubjectFull: Toxicity testing Type: general – SubjectFull: Mechanical behavior of materials Type: general – SubjectFull: Building material durability Type: general – SubjectFull: Chemical stability Type: general Titles: – TitleFull: Molecular dynamics simulation of polymerization kinetics, dimensional stability, and in silico toxicity of nextgeneration silicone impression materials in dentistry. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Saini, Ravinder S. – PersonEntity: Name: NameFull: Dermawan, Doni – PersonEntity: Name: NameFull: Alshehri, Abdullah Hasan A. – PersonEntity: Name: NameFull: Binduhayyim, Rayan Ibrahim H. – PersonEntity: Name: NameFull: Vyas, Rajesh – PersonEntity: Name: NameFull: Alshadidi, Abdulkhaliq Ali F. – PersonEntity: Name: NameFull: Aldosari, Lujain Ibrahim N. – PersonEntity: Name: NameFull: Kanji, Masroor Ahmed – PersonEntity: Name: NameFull: Alarcón-Sánchez, Mario Alberto – PersonEntity: Name: NameFull: Heboyan, Artak IsPartOfRelationships: – BibEntity: Dates: – D: 29 M: 09 Text: 9/29/2025 Type: published Y: 2025 Identifiers: – Type: issn-print Value: 09574530 Numbering: – Type: volume Value: 36 – Type: issue Value: 1 Titles: – TitleFull: Journal of Materials Science: Materials in Medicine Type: main |
| ResultId | 1 |
