Molecular Dynamics Simulations of Diffusion of O2and N2Penetrants in Polydimethylsiloxane-Based Nanocomposites (Record no. 49037)
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| fixed length control field | 02487nam a2200253Ia 4500 |
| 003 - CONTROL NUMBER IDENTIFIER | |
| control field | MX-MdCICY |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20250625153949.0 |
| 040 ## - CATALOGING SOURCE | |
| Transcribing agency | CICY |
| 090 ## - LOCALLY ASSIGNED LC-TYPE CALL NUMBER (OCLC); LOCAL CALL NUMBER (RLIN) | |
| Classification number (OCLC) (R) ; Classification number, CALL (RLIN) (NR) | B-14852 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 250602s9999 xx |||||s2 |||| ||und|d |
| 245 10 - TITLE STATEMENT | |
| Title | Molecular Dynamics Simulations of Diffusion of O2and N2Penetrants in Polydimethylsiloxane-Based Nanocomposites |
| 490 0# - SERIES STATEMENT | |
| Volume/sequential designation | Journal of Engineering Materials and Technology, 134(2), p.021013-1-021013-8, 2012 |
| 520 3# - SUMMARY, ETC. | |
| Summary, etc. | Recently, metal particle polymer composites have been proposed as sensing materials for micro corrosion sensors. To design the sensors, a detailed understanding of diffusion through metal particle polymer composites is necessary. Accordingly, in this work molecular dynam-ics (MD)simulations are used to study the diffusion of O2and N2penetrants in metal particle polymer nanocomposites composed of an uncross-linked olydimethylsiloxane (PDMS)matrix with Cu nanoparticle inclusions. PDMS is modeled using a hybrid interatomic poten-tial with explicit treatment of Si and O atoms along the chain backbone and coarse-grained methyl side groups. In most models examined in this work, MD simulations show that diffu-sion coefficients of O2and N2molecules in PDMS-based nanocomposites are lower than that in pure PDMS. Nanoparticle inclusions act primarily as geometric obstacles for the diffusion of atmospheric penetrants, reducing the available porosity necessary for diffusion, with instances of O2and N2molecule trapping also observed at or near the PDMS/Cu nanopar-ticle interfaces. In models with the smallest gap between Cu nanoparticles, MD simulations show that O2and N2diffusion coefficients are higher than that in pure PDMS at the lowest temperatures studied. This is due to PDMS chain confinement at low temperatures in the presence of the Cu nanoparticles, which induces low-density regions within the PDMS matrix. MD simulations show that the role of temperature on diffusion can be modeled using the Williams-Landel-Ferry equation, with parameters influenced by nanoparticle content and spacing. |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | MOLECULAR DYNAMICS |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | DIFFUSION |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | POLYDIMETHYLSILOXANE |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | NANOCOMPOSITES |
| 700 12 - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Spearot, D.E. |
| 700 12 - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Sudibjo, A. |
| 700 12 - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Ullal, V. |
| 700 12 - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Huang, A. |
| 856 40 - ELECTRONIC LOCATION AND ACCESS | |
| Uniform Resource Identifier | <a href="https://drive.google.com/file/d/1t3NJzoufN88nD23_CIxBBvYEyvR_oL_y/view?usp=drivesdk">https://drive.google.com/file/d/1t3NJzoufN88nD23_CIxBBvYEyvR_oL_y/view?usp=drivesdk</a> |
| Public note | Para ver el documento ingresa a Google con tu cuenta: @cicy.edu.mx |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) | |
| Source of classification or shelving scheme | Clasificación local |
| Koha item type | Documentos solicitados |
| Lost status | Source of classification or shelving scheme | Damaged status | Not for loan | Collection | Home library | Current library | Shelving location | Date acquired | Total checkouts | Full call number | Date last seen | Price effective from | Koha item type |
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| Clasificación local | Ref1 | CICY | CICY | Documento préstamo interbibliotecario | 25.06.2025 | B-14852 | 25.06.2025 | 25.06.2025 | Documentos solicitados |