کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
611429 880675 2008 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Molecular dynamics modeling of the interface between surface functionalized graphitic structures and calcium–silicate–hydrate: Interaction energies, structure, and dynamics
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی شیمی کلوئیدی و سطحی
پیش نمایش صفحه اول مقاله
Molecular dynamics modeling of the interface between surface functionalized graphitic structures and calcium–silicate–hydrate: Interaction energies, structure, and dynamics
چکیده انگلیسی

Molecular dynamics simulations were performed to study the molecular-scale energetic, structural, and dynamic properties of the interface between surface functionalized graphitic structures and calcium–silicate–hydrate (C–S–H). The 9 Å tobermorite structure was used as a model for C–S–H, the main building block (“the glue”) that hold a cementitious matrix together. Six types of carbon surface structures were investigated: a pristine graphite plane and five graphite planes functionalized with hydroxyl (OH), carboxyl (COOH), carboxylate (COO−, deprotonated carboxyl), carbonyl (CO), and amine (NH2) groups. Results demonstrated the dominant role of electrostatic forces in the interfacial interactions and indicated that the polarity of the functional group can be used as an indicator of affinity to C–S–H. MD simulations revealed that an optimal number of polar oxygen containing groups may exist for efficient graphitic structure/cement interaction and emphasized the mediating role of Ca2+ counterions in the interfacial interactions.

The atomistic interactions of surface functionalized graphitic structures with tobermorite, a common model for C–S–H, have been studied on a fundamental molecular scale.Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Colloid and Interface Science - Volume 323, Issue 2, 15 July 2008, Pages 349–358
نویسندگان
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