Concrete is one of the most widely used materials in the world. It is also one of the most versatile while complex materials which human have used for construction. However, an important weakness of concrete (cement-based composites) is its weak tensile properties. Therefore, over the past thirty years many studies were focused to improve its tensile properties using a variety of physical and chemical methods. One of the most successful attempts is to use polymer fibers in the structure of concrete to obtain a composite with high tensile strength and ductility.However, a thorough understanding of the mechanical behavior of fiber reinforced concrete requires the knowledge of fiber/matrix interfaces at the nanoscale. In this study, a combination of atomistic simulations and experimental techniques has been used to study the nanostructure of fiber/matrix interfaces. A new model for calcium-silicate-hydrate (C-S-H)/fiber interfaces is also proposed based on Scanning Electron Microscopy (SEM) and Energy-dispersive X-ray spectroscopy (EDX) analyses. Finally, the adhesion energies between the C-S-H gel and three different polymeric fibers (polyvinyl alcohol, nylon-6 and polypropylene) were numerically studied at the atomistic level, since adhesion plays a key role in the design of ductile fiber reinforced composites. The mechanisms of adhesion as a function of the nanostructure of fiber/matrix interfaces are further studied and discussed. It is observed that the functional group in the structure of polymer macromolecule affects the adhesion energy primarily by changing the C/S ratio of the C-S-H at the interface and further by absorbing additional positive ions in the C-S-H structure. Then the mechanical response of cement paste with added polymeric fibers were studied. A correlation between adhesion energies and the load-displacement curve in split-cylinder test was found. Moreover, as there is a great interest in cellulose-based cement composites, bamboo fibers is added to the cement paste and the fiber/matrix interface and its effect on structure of C-S-H were investigated.

Impregnace na bázi silikátů se široce používá k ochraně betonu před agresivním prostředím. Pochopení aspektů týkajících se tohoto typu impregnace však není zcela jasné. Tato práce představuje informaci o jednotlivých vlastnostech vybraných křemičitanů, přesněji draselného, sodného, lithného a koloidního oxidu křemičitého (koloidní silika), dále o účinnosti z hlediska nasákavosti, stupni účinku na hydrataci cementu, schopnosti těchto látek uzavřít póry a jejích vliv na mikrostrukturu cementového substrátu a na penetrační schopnost. Účinnost filmotvorných látek byla hodnocena jak na čerstvém cementovém tmelu, tak na vyzrálejším, aplikovaných po 1 a 24 hodinách od smíchání směsi. K dosažení kvalitativních výsledků byly použity instrumentální metody, jako je rtuťová porosimetrie, rheometrie, izotermální kalorimetrie, rentgenová difrakční analýza a skenovací elektronová mikroskopie. S ohledem na provedené testy byla prokázána určitá účinnost ošetřujících přísad. Výsledky všech testů ukázaly vyšší účinnost těchto látek v případě ošetření na vyzrálejším cementovém povrchu, což bylo pravděpodobně způsobeno vyšším stupněm hydratace, díky čemuž se vytvořily nové fáze, se kterými silikáty byly schopné zareagovat a jistým způsobem ovlivnit mikrostrukturu.

Hydrated cement paste (HCP), which is present in various cement-based materials, includes a number of constituents with distinct nano-structures. The elastic properties of the HCP crystals are calculated using molecular dynamics (MD) methods. The accuracy of estimated values is verified by comparing them with the results from experimental tests and other atomistic simulation methods. The outcome of MD simulations is then extended to predict the elastic properties of the C-S-H gel by rescaling the values calculated for the individual crystals. To take into account the contribution of porosity, a detailed microporomechanics study is conducted on low- and high-density types of C-S-H. The obtained results are verified by comparing the rescaled values with the predictions from nanoindentation tests. Moreover, the mechanical behavior of the HCP crystals is examined under uniaxial tensile strains. From the stress-strain curves obtained in the three orthogonal directions, elastic and plastic responses of the HCP crystals are investigated. A comprehensive chemical bond and structural damage analysis is also performed to characterize the failure mechanisms of the HCP crystals under high tensile strains. The outcome of this study provides detailed information about the nonlinear behavior, plastic deformation, and structural failure of the HCP phases and similar atomic structures.