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The mechanical and thermal properties of the gigatonnes of concrete produced annually are strongly affected by the anharmonicity of the chemical bonds in its main binding phase, nanocrystalline cal...

Organic-inorganic hybrids have found increasing applications for thermal management across various disciplines. Such materials can achieve thermal conductivities below the so-called "amorphous limit" of their constituents' thermal conductivity. Despite their technological significance, a complete understanding of the origins of this thermal conductivity reduction remains elusive in these materials. In this paper, we develop a prototypical cross-linked organic-inorganic layered system, to investigate the spectral origins of its sub-amorphous thermal conductivity. Initially, we study the atomic structure of the model and find that besides polymer chain length, the relative drift of the layers governs the reduction in computed basal spacing, in agreement with experimental measurements. We, subsequently, find that organic cross-linking results in up to 40% reduction in thermal conductivity compared to inorganic samples. An in-depth investigation of vibrational modes reveals that this reduction is the result of reduced mode diffusivities, which in turn is a consequence of a vibrational mismatch between the organic and inorganic constituents. We also show that the contribution of propagating modes to the total thermal conductivity is not affected by organic cross-linking. Our approach paves the path toward a physics-informed analysis and design of a wide range of multifunctional hybrid nanomaterials for thermal management applications among others.

Steady progress in the miniaturization of structures and devices has reached a scale where thermal fluctuations become relevant and it is thus important to understand how such fluctuations affect their mechanical stability. Here, we investigate the buckling of thermalized sheets and we demonstrate that thermal fluctuations increase the critical buckling load due to the enhanced scale-dependent bending rigidity for sheets that are much larger than a characteristic thermal length scale. The presented results are universal and apply to a wide range of microscopic sheets. These results are especially relevant for atomically thin 2D materials, where thermal fluctuations can significantly increase the critical buckling load because the thermal length scale is on the order of nanometers at room temperature., 10 pages, 4 figures

A transversely isotropic thermoelastic half-space in both mechanical and thermal points of view is considered as the domain of the initial boundary value problem involved in this paper. The governing partial differential equations of thermoelasticity in a cylindrical coordinate system are uncoupled with the aid of a complete set of displacement-potential and temperature-potential functions, which with the help of Fourier series decomposition and Hankel-Laplace integral transforms, are reduced to ordinary differential equations in terms of depth. Then, the general solutions due to an arbitrary patch-load and surface heat flux are investigated for the case of a point load varying with time as Heaviside step function and a point heat flux varying with time as Dirac delta function in order to compute the related Green's functions. The governing equations for the potential functions are in such a way that different longitudinal and transverse waves are recognized and the transport properties can be discovered from the governing equations. Some numerical illustrations are also presented to depict the dependency of response on the thermal properties as well as the anisotropy of the medium.

In this paper, a new family of single-parameter exponentially gradient elements (EG-elements) are introduced, which can be used in various numerical procedures such as boundary and finite element methods. These elements have the ability to accurately interpolate the unknown values in regions, where either high gradient or singularity of the unknown field occurs. The shape functions of two-dimensional EG-elements are high gradient at either a corner of the element or at an edge of the element. Another advantage of this element is that the regular quadratic shape functions are obtained as a special case of EG-elements by adjusting the single parameter of the element, which allows this element to be used as regular Lagrange quadratic element, where it is appropriate. Some mixed boundary value problems are solved with the use of EG-elements in a boundary element program to show the capability of these elements for capturing the solution with less number of elements and higher accuracy.

Coupling of organic and inorganic chemistry presents a new degree of freedom in nano-engineering of thermo-mechanical properties of cement-based materials. Despite these vast technological benefits, molecular scale cross-linking of calcium-silicate-hydrate (C-S-H) gel with organic molecules still presents a significant challenge. Herein, we report experimental results on sol-gel synthesis, structure and morphology of nanocrystalline C-S-H cross-linked with dipodal organosilanes. These novel organic-inorganic gels have layered turbostratic molecular structure with similarities to C-S-H precipitating in hydrating cement paste. The organic molecules' chain length controls the interlayer spacing, which shows little to no shrinkage upon dehydration up to 105 °C. However, the structure gets distorted in the basal crystallite plane, in which dimer and trimer Si-polyhedra structures condense on a 2D hexagonal Ca-polyhedra layer. Cross-linked C-S-H gels display plate-like morphology with tendency toward stacking into agglomerates at the larger scale. If successfully realized in cement environment, e.g. high concentration seed, such novel organic-inorganic C-S-H gels could potentially provide cement-based matrices with unique properties unmatched by classical inorganic systems.

The time-dependent response of structural materials dominates our aging infrastructure’s life expectancy and has important resilience implications. For calcium-silicate-hydrates, the glue of cement, nanoscale mechanisms underlying time-dependent phenomena are complex and remain poorly understood. This complexity originates in part from the inherent difficulty in studying nanoscale longtime phenomena in atomistic simulations. Herein, we propose a three-staged incremental stress-marching technique to overcome such limitations. The first stage unravels a stretched exponential relaxation, which is ubiquitous in glassy systems. When fully relaxed, the material behaves viscoelastically upon further loading, which is described by the standard solid model. By progressively increasing the interlayer water, the time-dependent response of calcium-silicate-hydrates exhibits a transition from viscoelastic to logarithmic creep. These findings bridge the gap between atomistic simulations and nanomechanical experimental measurements and pave the way for the design of reduced aging construction materials and other disordered systems such as metallic and oxide glasses., The nanoscale mechanisms behind the creep of calcium-silicate-hydrates remain difficult to model over long periods of time. Here, the authors use a three-staged incremental stress-marching technique to tie atomistic simulations and nanomechanical experimental measurements together.

Whether it is glass, ceramics, cement, or concrete, minimizing thermal conduction through disordered materials is a determining factor when it comes to reducing the energy consumption of cities. In this work, we explore underlying physical processes involved in thermal conduction through the disordered glue of cement, calcium-silicate-hydrates (CSH). We find that at 300 K, phonon-like propagating modes in accordance with the Boltzmann transport theory, propagons, account for more than 30% of the total thermal conductivity, while diffusons, described via the Allen-Feldman theory, contribute to the remainder. The cumulative thermal conductivity proves to be close to both equilibrium molecular dynamics calculations and experimental values. These findings help us establish different strategies, such as localization schemes (to weaken diffusons) and scattering mechanisms (to constrain propagons), for reduction of thermal conductivity of CSH without sacrificing its mechanical properties.