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A molecular model for epsilon-caprolactam-based intercalated polymer clay nanocomposite: Integrating modeling and experiments.
Langmuir. 2006 Aug 29; 22(18):7738-47.L

Abstract

In studying the morphology, molecular interactions, and physical properties of organically modified montmorillonite (OMMT) and polymer clay nanocomposites (PCNs) through molecular dynamics (MD), the construction of the molecular model of OMMT and PCN is important. Better understanding of interaction between various constituents of PCN will improve the design of polymer clay nanocomposite systems. MD is an excellent tool to study interactions, which require accurate modeling of PCN under consideration. Previously, the PCN models were constructed by different researchers on the basis of specific criteria such as minimum energy configuration, density of the polymer clay nanocomposite, and so forth. However, in this article we describe the development of models combining experimental and conventional molecular modeling to develop models, which are more representative of true intercalated PCN systems. The models were used for studying the morphological interactions and physical properties. These studies gave useful information regarding orientation of organic modifiers, area of coverage of organic modifiers over the interlayer clay surface, interaction of organic modifiers with clay in OMMT, interaction among different constituents of PCN, conformational and density change, and actual proportion of mixing of polymer with clay in PCN. We have X-ray diffraction and photoacoustic Fourier transform infrared spectroscopy to verify the model.

Authors+Show Affiliations

Sikdar D
Department of Civil Engineering, North Dakota State University, Fargo, North Dakota 58105, USA.
Katti DR
No affiliation info available
Katti KS
No affiliation info available

MeSH

Aluminum SilicatesBentoniteCaprolactamClayComputer SimulationHydrogen BondingModels, MolecularMolecular StructureNanocompositesOxygenPolymersSpectroscopy, Fourier Transform InfraredWater

Pub Type(s)

Journal Article

Language

eng

PubMed ID

16922558

Citation

Sikdar, Debashis, et al. "A Molecular Model for Epsilon-caprolactam-based Intercalated Polymer Clay Nanocomposite: Integrating Modeling and Experiments." Langmuir : the ACS Journal of Surfaces and Colloids, vol. 22, no. 18, 2006, pp. 7738-47.
Sikdar D, Katti DR, Katti KS. A molecular model for epsilon-caprolactam-based intercalated polymer clay nanocomposite: Integrating modeling and experiments. Langmuir. 2006;22(18):7738-47.
Sikdar, D., Katti, D. R., & Katti, K. S. (2006). A molecular model for epsilon-caprolactam-based intercalated polymer clay nanocomposite: Integrating modeling and experiments. Langmuir : the ACS Journal of Surfaces and Colloids, 22(18), 7738-47.
Sikdar D, Katti DR, Katti KS. A Molecular Model for Epsilon-caprolactam-based Intercalated Polymer Clay Nanocomposite: Integrating Modeling and Experiments. Langmuir. 2006 Aug 29;22(18):7738-47. PubMed PMID: 16922558.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - A molecular model for epsilon-caprolactam-based intercalated polymer clay nanocomposite: Integrating modeling and experiments. AU - Sikdar,Debashis, AU - Katti,Dinesh R, AU - Katti,Kalpana S, PY - 2006/8/23/pubmed PY - 2007/9/22/medline PY - 2006/8/23/entrez SP - 7738 EP - 47 JF - Langmuir : the ACS journal of surfaces and colloids JO - Langmuir VL - 22 IS - 18 N2 - In studying the morphology, molecular interactions, and physical properties of organically modified montmorillonite (OMMT) and polymer clay nanocomposites (PCNs) through molecular dynamics (MD), the construction of the molecular model of OMMT and PCN is important. Better understanding of interaction between various constituents of PCN will improve the design of polymer clay nanocomposite systems. MD is an excellent tool to study interactions, which require accurate modeling of PCN under consideration. Previously, the PCN models were constructed by different researchers on the basis of specific criteria such as minimum energy configuration, density of the polymer clay nanocomposite, and so forth. However, in this article we describe the development of models combining experimental and conventional molecular modeling to develop models, which are more representative of true intercalated PCN systems. The models were used for studying the morphological interactions and physical properties. These studies gave useful information regarding orientation of organic modifiers, area of coverage of organic modifiers over the interlayer clay surface, interaction of organic modifiers with clay in OMMT, interaction among different constituents of PCN, conformational and density change, and actual proportion of mixing of polymer with clay in PCN. We have X-ray diffraction and photoacoustic Fourier transform infrared spectroscopy to verify the model. SN - 0743-7463 UR - https://www.unboundmedicine.com/medline/citation/16922558/A_molecular_model_for_epsilon_caprolactam_based_intercalated_polymer_clay_nanocomposite:_Integrating_modeling_and_experiments_ L2 - https://doi.org/10.1021/la060243q DB - PRIME DP - Unbound Medicine ER -